Full wwpdb NMR Structure Validation Report i

Transcription

1 Full wwpdb NMR Structure Validation Report i Feb 17, :17 pm GMT PDB ID : 1CJ5 Title : BOVINE BETA-LACTOGLOBULIN A Authors : Kuwata, K.; Hoshino, M.; Forge, V.; Era, S.; Batt, C.A.; Goto, Y. Deposited on : This is a Full wwpdb NMR Structure Validation Report for a publicly released PDB entry. We welcome your comments at validation@mail.wwpdb.org A user guide is available at with specific help available everywhere you see the i symbol. The following versions of software and data (see references i ) were used in the production of this report: Cyrange : Kirchner and Güntert (2011) NmrClust : Kelley et al. (1996) MolProbity : 4.02b-467 Percentile statistics : v01 (using entries in the PDB archive December 27th 2017) RCI : v_1n_11_5_13_a (Berjanski et al., 2005) PANAV : Wang et al. (2010) ShiftChecker : trunk30686 Ideal geometry (proteins) : Engh & Huber (2001) Ideal geometry (DNA, RNA) : Parkinson et al. (1996) Validation Pipeline (wwpdb-vp) : trunk30686

2 Page 2 Full wwpdb NMR Structure Validation Report 1CJ5 1 Overall quality at a glance i The following experimental techniques were used to determine the structure: SOLUTION NMR The overall completeness of chemical shifts assignment was not calculated. Percentile scores (ranging between 0-100) for global validation metrics of the entry are shown in the following graphic. The table shows the number of entries on which the scores are based. Metric Whole archive NMR archive (#Entries) (#Entries) Clashscore Ramachandran outliers Sidechain outliers The table below summarises the geometric issues observed across the polymeric chains and their fit to the experimental data. The red, orange, yellow and green segments indicate the fraction of residues that contain outliers for >=3, 2, 1 and 0 types of geometric quality criteria. A cyan segment indicates the fraction of residues that are not part of the well-defined cores, and a grey segment represents the fraction of residues that are not modelled. The numeric value for each fraction is indicated below the corresponding segment, with a dot representing fractions <=5% Mol Chain Length Quality of chain 1 A 162

3 Page 3 Full wwpdb NMR Structure Validation Report 1CJ5 2 Ensemble composition and analysis i This entry contains 10 models. Model 7 is the overall representative, medoid model (most similar to other models). The following residues are included in the computation of the global validation metrics. Well-defined (core) protein residues Well-defined core Residue range (total) Backbone RMSD (Å) Medoid model 1 A:5-A:136, A:145-A: (147) Ill-defined regions of proteins are excluded from the global statistics. Ligands and non-protein polymers are included in the analysis. The models can be grouped into 1 clusters and 6 single-model clusters were found. Cluster number 1 2, 5, 7, 8 Single-model clusters 1; 3; 4; 6; 9; 10

4 Page 4 Full wwpdb NMR Structure Validation Report 1CJ5 3 Entry composition i There is only 1 type of molecule in this entry. The entry contains 2587 atoms, of which 1302 are hydrogens and 0 are deuteriums. Molecule 1 is a protein called BETA-LACTOGLOBULIN A. Mol Chain Residues Atoms Trace 1 A 162 Total C H N O S There are 3 discrepancies between the modelled and reference sequences: Chain Residue Modelled Actual Comment Reference A 1 ALA - INSERTION UNP P02754 A 2 TYR - INSERTION UNP P02754 A 105 PHE VAL CONFLICT UNP P02754

5 Page 5 Full wwpdb NMR Structure Validation Report 1CJ5 4 Residue-property plots i 4.1 Average score per residue in the NMR ensemble These plots are provided for all protein, RNA and DNA chains in the entry. The first graphic is the same as shown in the summary in section 1 of this report. The second graphic shows the sequence where residues are colour-coded according to the number of geometric quality criteria for which they contain at least one outlier: green = 0, yellow = 1, orange = 2 and red = 3 or more. Stretches of 2 or more consecutive residues without any outliers are shown as green connectors. Residues which are classified as ill-defined in the NMR ensemble, are shown in cyan with an underline colour-coded according to the previous scheme. Residues which were present in the experimental sample, but not modelled in the final structure are shown in grey. Molecule 1: BETA-LACTOGLOBULIN A Chain A: C121 L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 N152 P153 L156 E157 E158 Q159 C160 H161 I162 W61 E62 N63 D64 E65 C66 A67 Q68 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 A1 Y2 V3 T4 Q5 T6 M7 K8 G9 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 E44 E45 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K Scores per residue for each member of the ensemble Colouring as in section 4.1 above Score per residue for model 1 Molecule 1: BETA-LACTOGLOBULIN A Chain A: C121 L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 N152 P153 L156 E157 E158 Q159 C160 H161 I162 W61 E62 N63 D64 E65 C66 A67 Q68 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 A1 Y2 V3 T4 Q5 T6 M7 K8 G9 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 E44 E45 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K60

6 Page 6 Full wwpdb NMR Structure Validation Report 1CJ Score per residue for model 2 Molecule 1: BETA-LACTOGLOBULIN A Chain A: C121 L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 S150 F151 N152 P153 L156 Q159 C160 H161 I162 W61 E62 N63 D64 E65 C66 A67 Q68 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 A1 Y2 V3 T4 Q5 T6 M7 K8 G9 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 E44 E45 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K Score per residue for model 3 Molecule 1: BETA-LACTOGLOBULIN A Chain A: T125 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 N152 P153 T154 Q155 L156 E157 C160 H161 I162 E62 N63 D64 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 C121 L122 V123 R124 A1 Y2 V3 T4 Q5 T6 M7 K8 G9 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K60 W Score per residue for model 4 Molecule 1: BETA-LACTOGLOBULIN A Chain A: L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 S150 F151 N152 L156 E157 E158 Q159 C160 H161 I162 E62 N63 D64 E65 C66 A67 Q68 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 C121 A1 Y2 V3 T4 Q5 T6 M7 K8 G9 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K60 W Score per residue for model 5 Molecule 1: BETA-LACTOGLOBULIN A

7 Page 7 Full wwpdb NMR Structure Validation Report 1CJ5 Chain A: A1 Y2 V3 T4 Q5 T6 M7 K8 G9 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 E44 E45 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K60 W61 E62 N63 D64 E65 Q68 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 C121 L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 N152 P153 L156 E157 C160 H161 I Score per residue for model 6 Molecule 1: BETA-LACTOGLOBULIN A Chain A: A1 Y2 V3 T4 Q5 T6 M7 K8 G9 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 E44 E45 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 E62 N63 D64 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 C121 L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 N152 Q155 L156 C160 H161 I Score per residue for model 7 (medoid) Molecule 1: BETA-LACTOGLOBULIN A Chain A: A1 Y2 V3 T4 Q5 T6 M7 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 E44 E45 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K60 W61 E62 N63 D64 E65 C66 A67 Q68 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 C121 L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 N152 Q155 L156 Q159 C160 H161 I Score per residue for model 8 Molecule 1: BETA-LACTOGLOBULIN A Chain A:

8 Page 8 Full wwpdb NMR Structure Validation Report 1CJ5 A1 Y2 V3 T4 Q5 T6 M7 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 E44 E45 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K60 W61 E62 N63 D64 A67 Q68 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 C121 L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 N152 P153 T154 Q155 L156 E157 E158 Q159 C160 H161 I Score per residue for model 9 Molecule 1: BETA-LACTOGLOBULIN A Chain A: A1 Y2 V3 T4 Q5 T6 M7 K8 G9 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 E44 E45 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K60 W61 E62 N63 D64 Q68 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 C121 L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 N152 P153 L156 E157 E158 Q159 C160 H161 I Score per residue for model 10 Molecule 1: BETA-LACTOGLOBULIN A Chain A: A1 Y2 V3 T4 Q5 T6 M7 K8 G9 L10 D11 I12 Q13 K14 V15 A16 G17 T18 W19 Y20 S21 L22 A23 M24 A25 A26 S27 D28 I29 S30 L31 L32 D33 A34 Q35 S36 A37 P38 L39 R40 V41 Y42 V43 E44 E45 L46 K47 P48 T49 P50 E51 G52 D53 L54 E55 I56 L57 L58 Q59 K60 W61 E62 N63 D64 E65 C66 K69 K70 I71 I72 A73 E74 K75 T76 K77 I78 P79 A80 V81 F82 K83 I84 D85 A86 L87 N88 E89 N90 K91 V92 L93 V94 L95 D96 T97 D98 Y99 K100 K101 Y102 L103 L104 F105 C106 M107 E108 N109 S110 A111 E112 P113 E114 Q115 S116 L117 V118 C119 Q120 C121 L122 V123 R124 T125 P126 E127 V128 D129 D130 E131 A132 L133 E134 K135 F136 D137 K138 A139 L140 K141 A142 L143 P144 M145 H146 I147 R148 L149 S150 F151 N152 P153 L156 E157 E158 Q159 C160 H161 I162

9 Page 9 Full wwpdb NMR Structure Validation Report 1CJ5 5 Refinement protocol and experimental data overview i The models were refined using the following method: simulated annealing. Of the 200 calculated structures, 10 were deposited, based on the following criterion: LEAST RESTRAINTS VIOLATION. The following table shows the software used for structure solution, optimisation and refinement. Software name Classification Version X-PLOR refinement 3.1 DYANA structure solution X-PLOR structure solution No chemical shift data was provided. No validations of the models with respect to experimental NMR restraints is performed at this time.

10 Page 10 Full wwpdb NMR Structure Validation Report 1CJ5 6 Model quality i 6.1 Standard geometry i The Z score for a bond length (or angle) is the number of standard deviations the observed value is removed from the expected value. A bond length (or angle) with Z > 5 is considered an outlier worth inspection. RMSZ is the (average) root-mean-square of all Z scores of the bond lengths (or angles). Mol Chain Bond lengths Bond angles RMSZ #Z>5 RMSZ #Z>5 1 A 1.19±0.01 0±0/1192 (0.0±0.0%) 1.45±0.01 9±1/1615 (0.6±0.1%) All All /11920 (0.0%) /16150 (0.6%) Chiral center outliers are detected by calculating the chiral volume of a chiral center and verifying if the center is modelled as a planar moiety or with the opposite hand. A planarity outlier is detected by checking planarity of atoms in a peptide group, atoms in a mainchain group or atoms of a sidechain that are expected to be planar. Mol Chain Chirality Planarity 1 A 0.0± ±0.4 All All 0 28 There are no bond-length outliers. All unique angle outliers are listed below. They are sorted according to the Z-score of the worst occurrence in the ensemble. Mol Chain Res Type Atoms Z Observed( o ) Ideal( o ) 1 A 106 CYS N-CA-CB A 29 ILE N-CA-CB A 6 THR N-CA-C A 84 ILE N-CA-C A 85 ASP N-CA-CB A 73 ALA N-CA-CB A 109 ASN N-CA-CB A 26 ALA N-CA-CB A 82 PHE N-CA-CB A 128 VAL N-CA-C A 16 ALA N-CA-CB A 110 SER N-CA-CB A 147 ILE N-CA-C A 86 ALA N-CA-CB A 89 GLU N-CA-CB

11 Page 11 Full wwpdb NMR Structure Validation Report 1CJ5 There are no chirality outliers. All unique planar outliers are listed below. They are sorted by the frequency of occurrence in the ensemble. Mol Chain Res Type Group (Total) 1 A 40 ARG Sidechain 10 1 A 124 ARG Sidechain 9 1 A 148 ARG Sidechain Too-close contacts i In the following table, the Non-H and H(model) columns list the number of non-hydrogen atoms and hydrogen atoms in each chain respectively. The H(added) column lists the number of hydrogen atoms added and optimized by MolProbity. The Clashes column lists the number of clashes averaged over the ensemble. Mol Chain Non-H H(model) H(added) Clashes 1 A ±10 All All The all-atom clashscore is defined as the number of clashes found per 1000 atoms (including hydrogen atoms). The all-atom clashscore for this structure is 180. All unique clashes are listed below, sorted by their clash magnitude. 1:A:26:ALA:CB 1:A:31:LEU:HD :A:19:TRP:CG 1:A:46:LEU:HD :A:26:ALA:HB1 1:A:31:LEU:CD :A:103:LEU:O 1:A:121:CYS:HA :A:12:ILE:HG23 1:A:54:LEU:HD :A:22:LEU:HD22 1:A:132:ALA:HB :A:123:VAL:HG13 1:A:132:ALA:HB :A:32:LEU:HD21 1:A:149:LEU:HD :A:41:VAL:HG21 1:A:58:LEU:HD :A:103:LEU:HD12 1:A:104:LEU:N :A:103:LEU:HD22 1:A:122:LEU:HD :A:22:LEU:HD12 1:A:132:ALA:HB :A:84:ILE:HD12 1:A:92:VAL:HG :A:19:TRP:CZ2 1:A:103:LEU:HD :A:26:ALA:HB2 1:A:32:LEU:HD :A:104:LEU:HD23 1:A:136:PHE:CZ :A:97:THR:OG1 1:A:103:LEU:HD

12 Page 12 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:73:ALA:HB1 1:A:82:PHE:CG :A:12:ILE:HG23 1:A:54:LEU:CD :A:25:ALA:O 1:A:118:VAL:HG :A:56:ILE:HD13 1:A:56:ILE:O :A:26:ALA:HB2 1:A:32:LEU:HD :A:32:LEU:CD2 1:A:149:LEU:HD :A:19:TRP:CE3 1:A:46:LEU:HD :A:26:ALA:HB2 1:A:118:VAL:HB :A:12:ILE:CG2 1:A:54:LEU:HD :A:19:TRP:CD1 1:A:46:LEU:HD :A:32:LEU:HD21 1:A:149:LEU:HD :A:152:ASN:O 1:A:156:LEU:HD :A:25:ALA:HB1 1:A:145:MET:HG :A:73:ALA:CA 1:A:82:PHE:HB :A:31:LEU:CD2 1:A:32:LEU:HD :A:26:ALA:HB1 1:A:31:LEU:HD :A:31:LEU:HD12 1:A:116:SER:HA :A:19:TRP:CD2 1:A:46:LEU:HD :A:12:ILE:O 1:A:15:VAL:HG :A:46:LEU:CD1 1:A:54:LEU:HD :A:56:ILE:O 1:A:56:ILE:HD :A:25:ALA:HB1 1:A:145:MET:CG :A:32:LEU:HD23 1:A:147:ILE:CG :A:124:ARG:O 1:A:125:THR:O :A:32:LEU:HD23 1:A:147:ILE:HG :A:56:ILE:HD12 1:A:71:ILE:HD :A:12:ILE:CD1 1:A:54:LEU:HD :A:31:LEU:HD23 1:A:116:SER:O :A:41:VAL:CG2 1:A:58:LEU:HD :A:19:TRP:CD1 1:A:46:LEU:HD :A:123:VAL:HG13 1:A:132:ALA:CB :A:12:ILE:CG1 1:A:54:LEU:HD :A:19:TRP:CD1 1:A:122:LEU:HD :A:31:LEU:HD12 1:A:118:VAL:HB :A:12:ILE:HD11 1:A:19:TRP:CH :A:20:TYR:O 1:A:123:VAL:HG :A:97:THR:HA 1:A:102:TYR:O :A:31:LEU:HD13 1:A:116:SER:O :A:26:ALA:HB3 1:A:31:LEU:HD :A:39:LEU:O 1:A:39:LEU:HD :A:19:TRP:CD2 1:A:122:LEU:HD

13 Page 13 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:113:PRO:O 1:A:116:SER:N :A:22:LEU:CD1 1:A:132:ALA:HB :A:26:ALA:HB1 1:A:31:LEU:HG :A:23:ALA:HB3 1:A:136:PHE:CZ :A:52:GLY:O 1:A:78:ILE:HD :A:104:LEU:HD23 1:A:136:PHE:CE :A:24:MET:O 1:A:149:LEU:HD :A:19:TRP:O 1:A:43:VAL:O :A:76:THR:O 1:A:78:ILE:HD :A:41:VAL:HB 1:A:58:LEU:HD :A:22:LEU:HD12 1:A:123:VAL:HG :A:12:ILE:CG1 1:A:54:LEU:HD :A:148:ARG:O 1:A:149:LEU:HD :A:32:LEU:HD21 1:A:149:LEU:CD :A:46:LEU:HD12 1:A:56:ILE:HD :A:10:LEU:HD11 1:A:97:THR:HG :A:97:THR:HB 1:A:103:LEU:HD :A:12:ILE:HG12 1:A:54:LEU:HD :A:103:LEU:HD23 1:A:122:LEU:HD :A:103:LEU:CD2 1:A:122:LEU:HD :A:31:LEU:H 1:A:31:LEU:HD :A:12:ILE:HD11 1:A:54:LEU:HD :A:43:VAL:HG13 1:A:56:ILE:HD :A:53:ASP:OD2 1:A:78:ILE:HD :A:32:LEU:HD21 1:A:149:LEU:CD :A:25:ALA:HB1 1:A:145:MET:HG :A:84:ILE:HG23 1:A:92:VAL:CG :A:31:LEU:HD23 1:A:32:LEU:HD :A:104:LEU:HD23 1:A:121:CYS:SG :A:152:ASN:O 1:A:156:LEU:HD :A:31:LEU:HD22 1:A:116:SER:CA :A:15:VAL:HG23 1:A:46:LEU:HD :A:56:ILE:CD1 1:A:71:ILE:HD :A:31:LEU:HD13 1:A:116:SER:C :A:26:ALA:HB3 1:A:147:ILE:CG :A:20:TYR:CB 1:A:123:VAL:HG :A:31:LEU:HD23 1:A:116:SER:C :A:106:CYS:HB3 1:A:119:CYS:CA :A:41:VAL:HG12 1:A:60:LYS:HD :A:12:ILE:HG13 1:A:54:LEU:HD :A:73:ALA:HB1 1:A:82:PHE:CD

14 Page 14 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:31:LEU:HD22 1:A:116:SER:HA :A:58:LEU:HD11 1:A:69:LYS:HG :A:93:LEU:N 1:A:93:LEU:HD :A:97:THR:CB 1:A:103:LEU:HD :A:75:LYS:O 1:A:78:ILE:N :A:73:ALA:HA 1:A:82:PHE:HB :A:31:LEU:HD12 1:A:116:SER:CA :A:70:LYS:HE3 1:A:72:ILE:HD :A:106:CYS:HA 1:A:118:VAL:O :A:73:ALA:HB1 1:A:82:PHE:CB :A:22:LEU:HD11 1:A:133:LEU:HG :A:19:TRP:CG 1:A:122:LEU:HD :A:103:LEU:HD22 1:A:122:LEU:CD :A:58:LEU:HD21 1:A:71:ILE:CG :A:28:ASP:O 1:A:31:LEU:HD :A:129:ASP:O 1:A:131:GLU:N :A:46:LEU:HD23 1:A:56:ILE:HB :A:31:LEU:HD22 1:A:118:VAL:HB :A:32:LEU:HD13 1:A:37:ALA:HB :A:28:ASP:O 1:A:30:SER:N :A:72:ILE:HG22 1:A:74:GLU:OE :A:106:CYS:CA 1:A:119:CYS:HA :A:128:VAL:HG22 1:A:153:PRO:CB :A:15:VAL:HG11 1:A:97:THR:OG :A:26:ALA:HB1 1:A:31:LEU:CG :A:108:GLU:OE1 1:A:117:LEU:HD :A:15:VAL:HG21 1:A:19:TRP:CZ :A:93:LEU:HD12 1:A:93:LEU:N :A:19:TRP:CD1 1:A:46:LEU:HD :A:39:LEU:HD23 1:A:118:VAL:HG :A:21:SER:O 1:A:156:LEU:HD :A:39:LEU:HD23 1:A:118:VAL:CG :A:48:PRO:HB3 1:A:54:LEU:HD :A:41:VAL:HG21 1:A:58:LEU:CD :A:149:LEU:N 1:A:149:LEU:HD :A:32:LEU:CD2 1:A:149:LEU:HD :A:58:LEU:HD23 1:A:71:ILE:HD :A:75:LYS:CB 1:A:81:VAL:O :A:110:SER:N 1:A:113:PRO:CG :A:97:THR:HB 1:A:103:LEU:HD :A:22:LEU:HG 1:A:132:ALA:HB

15 Page 15 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:41:VAL:HG12 1:A:60:LYS:CD :A:105:PHE:O 1:A:120:GLN:N :A:110:SER:C 1:A:113:PRO:HD :A:71:ILE:HD12 1:A:107:MET:HE :A:56:ILE:HG13 1:A:71:ILE:HD :A:128:VAL:HG22 1:A:153:PRO:HB :A:19:TRP:CG 1:A:122:LEU:HD :A:58:LEU:N 1:A:58:LEU:HD :A:93:LEU:N 1:A:93:LEU:HD :A:39:LEU:HD11 1:A:118:VAL:HG :A:71:ILE:HG23 1:A:107:MET:HE :A:106:CYS:CB 1:A:119:CYS:HA :A:94:VAL:HG13 1:A:105:PHE:HB :A:84:ILE:O 1:A:89:GLU:O :A:93:LEU:HD22 1:A:93:LEU:N :A:96:ASP:O 1:A:103:LEU:HA :A:41:VAL:CB 1:A:58:LEU:HD :A:10:LEU:HD23 1:A:80:ALA:CB :A:112:GLU:N 1:A:113:PRO:HD :A:19:TRP:HB3 1:A:122:LEU:HD :A:106:CYS:HB3 1:A:119:CYS:N :A:148:ARG:O 1:A:149:LEU:HD :A:149:LEU:HD22 1:A:149:LEU:N :A:149:LEU:HD12 1:A:149:LEU:N :A:46:LEU:HD12 1:A:54:LEU:HD :A:32:LEU:CB 1:A:147:ILE:HG :A:84:ILE:CD1 1:A:92:VAL:HG :A:109:ASN:O 1:A:111:ALA:N :A:18:THR:O 1:A:19:TRP:CE :A:56:ILE:HD13 1:A:56:ILE:C :A:58:LEU:HD13 1:A:58:LEU:H :A:82:PHE:O 1:A:92:VAL:HG :A:109:ASN:C 1:A:113:PRO:CG :A:58:LEU:HD13 1:A:58:LEU:N :A:5:GLN:C 1:A:95:LEU:HD :A:57:LEU:N 1:A:57:LEU:HD :A:106:CYS:HG 1:A:119:CYS:HG :A:84:ILE:HG23 1:A:92:VAL:HG :A:20:TYR:CB 1:A:123:VAL:HG :A:29:ILE:HA 1:A:147:ILE:HG :A:92:VAL:C 1:A:93:LEU:HD

16 Page 16 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:149:LEU:N 1:A:149:LEU:HD :A:118:VAL:HG22 1:A:120:GLN:NE :A:25:ALA:HB3 1:A:145:MET:HG :A:53:ASP:HA 1:A:78:ILE:HG :A:58:LEU:HD22 1:A:58:LEU:C :A:77:LYS:O 1:A:78:ILE:HB :A:15:VAL:HG12 1:A:98:ASP:OD :A:49:THR:HG21 1:A:53:ASP:HB :A:97:THR:O 1:A:97:THR:HG :A:75:LYS:CG 1:A:79:PRO:CD :A:106:CYS:HB3 1:A:118:VAL:C :A:6:THR:HB 1:A:80:ALA:HB :A:103:LEU:HD23 1:A:122:LEU:CD :A:75:LYS:O 1:A:76:THR:C :A:78:ILE:HG22 1:A:78:ILE:O :A:5:GLN:O 1:A:95:LEU:CA :A:97:THR:HG1 1:A:103:LEU:HD :A:46:LEU:HD21 1:A:56:ILE:HD :A:32:LEU:HD13 1:A:37:ALA:CB :A:40:ARG:HG3 1:A:149:LEU:HD :A:33:ASP:O 1:A:34:ALA:HB :A:33:ASP:O 1:A:34:ALA:HB :A:19:TRP:CE2 1:A:103:LEU:CD :A:39:LEU:CD2 1:A:118:VAL:HG :A:97:THR:HG23 1:A:99:TYR:CE :A:43:VAL:CG2 1:A:122:LEU:HD :A:43:VAL:HG21 1:A:122:LEU:HD :A:84:ILE:HD12 1:A:89:GLU:HG :A:58:LEU:HD12 1:A:69:LYS:HB :A:26:ALA:CB 1:A:32:LEU:HD :A:39:LEU:HD11 1:A:107:MET:HB :A:83:LYS:HA 1:A:90:ASN:O :A:62:GLU:O 1:A:64:ASP:N :A:123:VAL:HG12 1:A:129:ASP:CB :A:56:ILE:HD12 1:A:57:LEU:N :A:33:ASP:O 1:A:34:ALA:CB :A:58:LEU:HD11 1:A:69:LYS:CG :A:148:ARG:C 1:A:149:LEU:HD :A:46:LEU:HD11 1:A:54:LEU:HD :A:103:LEU:HD12 1:A:104:LEU:H :A:109:ASN:N 1:A:113:PRO:HB

17 Page 17 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:21:SER:OG 1:A:42:TYR:HA :A:15:VAL:O 1:A:46:LEU:HD :A:31:LEU:HD22 1:A:32:LEU:N :A:15:VAL:HG23 1:A:46:LEU:CD :A:106:CYS:CA 1:A:118:VAL:O :A:75:LYS:HD3 1:A:76:THR:HG :A:75:LYS:HG2 1:A:79:PRO:HD :A:29:ILE:O 1:A:33:ASP:N :A:73:ALA:C 1:A:82:PHE:HB :A:22:LEU:HG 1:A:156:LEU:HD :A:31:LEU:HD22 1:A:31:LEU:N :A:84:ILE:O 1:A:89:GLU:C :A:15:VAL:HG21 1:A:19:TRP:CE :A:22:LEU:CD2 1:A:132:ALA:HB :A:12:ILE:HD13 1:A:54:LEU:HD :A:79:PRO:O 1:A:80:ALA:HB :A:109:ASN:C 1:A:113:PRO:HG :A:19:TRP:HB3 1:A:43:VAL:HB :A:58:LEU:HD12 1:A:58:LEU:C :A:75:LYS:HG2 1:A:79:PRO:CD :A:110:SER:HA 1:A:113:PRO:HG :A:109:ASN:C 1:A:113:PRO:HG :A:28:ASP:O 1:A:31:LEU:CD :A:23:ALA:HB1 1:A:149:LEU:O :A:26:ALA:CB 1:A:31:LEU:CD :A:70:LYS:CE 1:A:72:ILE:HD :A:101:LYS:HB2 1:A:125:THR:HG :A:43:VAL:HG11 1:A:46:LEU:CD :A:39:LEU:HD23 1:A:39:LEU:O :A:58:LEU:HD13 1:A:69:LYS:HB :A:11:ASP:N 1:A:99:TYR:OH :A:26:ALA:HB3 1:A:31:LEU:CD :A:93:LEU:HD11 1:A:108:GLU:OE :A:84:ILE:HD12 1:A:89:GLU:CG :A:58:LEU:HD21 1:A:69:LYS:HB :A:19:TRP:CB 1:A:43:VAL:HG :A:92:VAL:CG1 1:A:105:PHE:CD :A:10:LEU:HD11 1:A:97:THR:HG :A:31:LEU:HD23 1:A:32:LEU:CD :A:103:LEU:O 1:A:121:CYS:CA :A:31:LEU:HB2 1:A:39:LEU:HD

18 Page 18 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:19:TRP:CD1 1:A:46:LEU:CD :A:83:LYS:HA 1:A:90:ASN:C :A:22:LEU:HD21 1:A:130:ASP:HA :A:127:GLU:O 1:A:129:ASP:N :A:106:CYS:SG 1:A:117:LEU:HD :A:26:ALA:CB 1:A:31:LEU:HG :A:58:LEU:C 1:A:58:LEU:HD :A:31:LEU:HD21 1:A:32:LEU:HD :A:123:VAL:CG1 1:A:129:ASP:HB :A:75:LYS:N 1:A:81:VAL:O :A:82:PHE:CE2 1:A:94:VAL:HG :A:110:SER:CA 1:A:113:PRO:CG :A:110:SER:N 1:A:113:PRO:HG :A:121:CYS:HB2 1:A:136:PHE:CD :A:103:LEU:HB3 1:A:122:LEU:HB :A:84:ILE:HG13 1:A:89:GLU:CB :A:39:LEU:HD22 1:A:118:VAL:HG :A:118:VAL:HG22 1:A:120:GLN:HE :A:10:LEU:HG 1:A:80:ALA:HB :A:113:PRO:HA 1:A:116:SER:HB :A:84:ILE:HD12 1:A:92:VAL:CG :A:31:LEU:H 1:A:31:LEU:HD :A:58:LEU:HD11 1:A:69:LYS:HB :A:128:VAL:HG21 1:A:153:PRO:CB :A:123:VAL:HG21 1:A:156:LEU:HD :A:26:ALA:CB 1:A:32:LEU:HD :A:100:LYS:CB 1:A:102:TYR:CE :A:103:LEU:HD23 1:A:122:LEU:HG :A:106:CYS:HA 1:A:119:CYS:HA :A:15:VAL:HG11 1:A:97:THR:CG :A:17:GLY:H 1:A:46:LEU:HB :A:24:MET:HE1 1:A:118:VAL:HG :A:56:ILE:C 1:A:56:ILE:HD :A:125:THR:HG21 1:A:131:GLU:HB :A:79:PRO:HD2 1:A:80:ALA:H :A:19:TRP:CD2 1:A:122:LEU:HD :A:19:TRP:CD2 1:A:122:LEU:CD :A:42:TYR:CD1 1:A:42:TYR:N :A:19:TRP:HB2 1:A:46:LEU:HD :A:153:PRO:HA 1:A:156:LEU:HD :A:81:VAL:O 1:A:82:PHE:CD

19 Page 19 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:20:TYR:O 1:A:123:VAL:CG :A:31:LEU:HD12 1:A:31:LEU:N :A:12:ILE:HD13 1:A:82:PHE:CZ :A:19:TRP:CD1 1:A:46:LEU:CD :A:10:LEU:HD21 1:A:94:VAL:CG :A:71:ILE:HD12 1:A:107:MET:CE :A:25:ALA:HB3 1:A:145:MET:CG :A:20:TYR:CB 1:A:123:VAL:CG :A:20:TYR:HB2 1:A:123:VAL:HG :A:104:LEU:HG 1:A:136:PHE:CE :A:58:LEU:HD21 1:A:71:ILE:HG :A:19:TRP:CZ2 1:A:103:LEU:CD :A:100:LYS:O 1:A:101:LYS:CB :A:19:TRP:CE3 1:A:122:LEU:CB :A:12:ILE:HG12 1:A:54:LEU:HD :A:110:SER:CA 1:A:113:PRO:HG :A:82:PHE:O 1:A:92:VAL:N :A:101:LYS:C 1:A:125:THR:HG :A:58:LEU:HD11 1:A:71:ILE:HD :A:5:GLN:O 1:A:95:LEU:HD :A:50:PRO:O 1:A:51:GLU:CB :A:117:LEU:C 1:A:117:LEU:HD :A:31:LEU:HD12 1:A:32:LEU:N :A:100:LYS:HB2 1:A:102:TYR:CE :A:148:ARG:C 1:A:149:LEU:HD :A:84:ILE:CG1 1:A:89:GLU:HB :A:15:VAL:HB 1:A:19:TRP:CZ :A:26:ALA:HB3 1:A:147:ILE:HG :A:73:ALA:O 1:A:82:PHE:CD :A:26:ALA:HB2 1:A:32:LEU:CD :A:46:LEU:HD12 1:A:56:ILE:CG :A:31:LEU:N 1:A:31:LEU:HD :A:101:LYS:CB 1:A:125:THR:HG :A:10:LEU:HD12 1:A:99:TYR:CD :A:15:VAL:CG2 1:A:19:TRP:CZ :A:19:TRP:NE1 1:A:46:LEU:HD :A:130:ASP:O 1:A:133:LEU:N :A:84:ILE:CG1 1:A:89:GLU:CB :A:19:TRP:CE3 1:A:56:ILE:HD :A:110:SER:N 1:A:113:PRO:HB :A:101:LYS:CG 1:A:125:THR:HG

20 Page 20 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:128:VAL:HG21 1:A:153:PRO:CA :A:109:ASN:O 1:A:113:PRO:HG :A:110:SER:N 1:A:113:PRO:HG :A:19:TRP:CE3 1:A:46:LEU:HD :A:20:TYR:C 1:A:123:VAL:HG :A:5:GLN:O 1:A:95:LEU:CG :A:21:SER:OG 1:A:42:TYR:CA :A:84:ILE:HG12 1:A:89:GLU:CB :A:93:LEU:H 1:A:93:LEU:HD :A:31:LEU:HD12 1:A:118:VAL:CB :A:129:ASP:C 1:A:131:GLU:H :A:102:TYR:CE1 1:A:104:LEU:HD :A:84:ILE:CG2 1:A:92:VAL:CG :A:46:LEU:HD23 1:A:56:ILE:CB :A:21:SER:CB 1:A:42:TYR:HA :A:31:LEU:CD2 1:A:115:GLN:O :A:103:LEU:HD13 1:A:122:LEU:HD :A:105:PHE:CD1 1:A:120:GLN:O :A:103:LEU:HD23 1:A:122:LEU:CG :A:110:SER:C 1:A:113:PRO:HG :A:122:LEU:N 1:A:122:LEU:CD :A:16:ALA:HB1 1:A:48:PRO:CD :A:15:VAL:CG2 1:A:46:LEU:CD :A:10:LEU:C 1:A:10:LEU:HD :A:113:PRO:HD2 1:A:114:GLU:H :A:6:THR:HA 1:A:95:LEU:HA :A:73:ALA:CB 1:A:82:PHE:HB :A:31:LEU:O 1:A:39:LEU:HD :A:129:ASP:C 1:A:131:GLU:N :A:7:MET:O 1:A:10:LEU:CB :A:19:TRP:HB2 1:A:43:VAL:HG :A:31:LEU:HD23 1:A:31:LEU:H :A:58:LEU:C 1:A:58:LEU:HD :A:6:THR:HA 1:A:94:VAL:O :A:22:LEU:CD1 1:A:123:VAL:HG :A:93:LEU:HD11 1:A:108:GLU:CD :A:19:TRP:CZ2 1:A:103:LEU:CD :A:84:ILE:CG2 1:A:92:VAL:HG :A:58:LEU:HD23 1:A:71:ILE:CD :A:21:SER:OG 1:A:43:VAL:N :A:41:VAL:HG12 1:A:69:LYS:CD

21 Page 21 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:41:VAL:HG12 1:A:69:LYS:CE :A:39:LEU:HG 1:A:118:VAL:HG :A:15:VAL:CG1 1:A:97:THR:OG :A:121:CYS:SG 1:A:136:PHE:CE :A:108:GLU:CG 1:A:117:LEU:HD :A:39:LEU:O 1:A:39:LEU:HD :A:28:ASP:O 1:A:31:LEU:CD :A:104:LEU:CD2 1:A:121:CYS:CB :A:93:LEU:N 1:A:93:LEU:HD :A:42:TYR:N 1:A:42:TYR:CD :A:26:ALA:HB3 1:A:147:ILE:HG :A:41:VAL:HB 1:A:58:LEU:HD :A:43:VAL:HG11 1:A:46:LEU:HD :A:83:LYS:CB 1:A:90:ASN:O :A:40:ARG:HG3 1:A:149:LEU:HD :A:24:MET:SD 1:A:24:MET:C :A:133:LEU:CA 1:A:136:PHE:HB :A:31:LEU:CD2 1:A:32:LEU:N :A:100:LYS:O 1:A:101:LYS:HB :A:19:TRP:CB 1:A:43:VAL:CG :A:80:ALA:HA 1:A:82:PHE:CZ :A:75:LYS:CD 1:A:76:THR:HG :A:10:LEU:CD1 1:A:97:THR:CG :A:6:THR:HG22 1:A:94:VAL:O :A:53:ASP:CB 1:A:74:GLU:HG :A:26:ALA:CB 1:A:31:LEU:CG :A:37:ALA:HB3 1:A:40:ARG:HB :A:100:LYS:CB 1:A:102:TYR:CZ :A:58:LEU:HD21 1:A:69:LYS:CG :A:112:GLU:N 1:A:113:PRO:CD :A:5:GLN:CA 1:A:95:LEU:HD :A:106:CYS:SG 1:A:118:VAL:C :A:15:VAL:HA 1:A:19:TRP:CH :A:102:TYR:HE1 1:A:104:LEU:HD :A:19:TRP:CD2 1:A:46:LEU:HD :A:31:LEU:HD13 1:A:117:LEU:C :A:40:ARG:NH1 1:A:149:LEU:HD :A:92:VAL:HG12 1:A:105:PHE:CD :A:75:LYS:HG3 1:A:75:LYS:O :A:19:TRP:NE1 1:A:103:LEU:CD :A:31:LEU:H 1:A:31:LEU:HD

22 Page 22 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:32:LEU:HB3 1:A:147:ILE:HG :A:31:LEU:HD21 1:A:117:LEU:O :A:94:VAL:CG1 1:A:103:LEU:CD :A:24:MET:CE 1:A:118:VAL:CG :A:92:VAL:CG1 1:A:105:PHE:CD :A:58:LEU:HD11 1:A:69:LYS:CB :A:25:ALA:CB 1:A:145:MET:HG :A:75:LYS:O 1:A:75:LYS:HG :A:82:PHE:O 1:A:91:LYS:HA :A:26:ALA:HB1 1:A:31:LEU:HD :A:22:LEU:HA 1:A:156:LEU:HD :A:128:VAL:HG13 1:A:128:VAL:O :A:46:LEU:HD13 1:A:56:ILE:HB :A:96:ASP:OD2 1:A:102:TYR:CE :A:123:VAL:CG1 1:A:132:ALA:HB :A:105:PHE:O 1:A:105:PHE:CD :A:58:LEU:N 1:A:58:LEU:CD :A:104:LEU:HA 1:A:136:PHE:CE :A:43:VAL:HG11 1:A:46:LEU:CD :A:46:LEU:HD12 1:A:56:ILE:HG :A:32:LEU:HB2 1:A:147:ILE:HG :A:12:ILE:HD12 1:A:82:PHE:CE :A:10:LEU:HD23 1:A:80:ALA:HB :A:121:CYS:CB 1:A:136:PHE:CD :A:71:ILE:HG23 1:A:84:ILE:HG :A:23:ALA:CB 1:A:136:PHE:CZ :A:147:ILE:HG23 1:A:147:ILE:O :A:93:LEU:HD12 1:A:93:LEU:H :A:26:ALA:CB 1:A:31:LEU:HD :A:24:MET:HB2 1:A:120:GLN:CG :A:16:ALA:HB1 1:A:48:PRO:HG :A:76:THR:O 1:A:78:ILE:CD :A:106:CYS:SG 1:A:118:VAL:N :A:5:GLN:O 1:A:95:LEU:HA :A:148:ARG:C 1:A:149:LEU:HD :A:105:PHE:CD1 1:A:105:PHE:O :A:25:ALA:CB 1:A:145:MET:CG :A:31:LEU:CD1 1:A:115:GLN:O :A:15:VAL:O 1:A:19:TRP:CZ :A:93:LEU:HD21 1:A:108:GLU:OE :A:25:ALA:O 1:A:118:VAL:CG

23 Page 23 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:10:LEU:HD21 1:A:97:THR:HG :A:22:LEU:CG 1:A:132:ALA:HB :A:15:VAL:HG21 1:A:19:TRP:NE :A:132:ALA:O 1:A:136:PHE:HB :A:19:TRP:HA 1:A:19:TRP:CE :A:16:ALA:HB1 1:A:48:PRO:HD :A:72:ILE:O 1:A:83:LYS:O :A:58:LEU:CD2 1:A:71:ILE:HD :A:21:SER:CB 1:A:42:TYR:HB :A:56:ILE:HG23 1:A:71:ILE:HB :A:121:CYS:SG 1:A:132:ALA:HB :A:105:PHE:CZ 1:A:107:MET:HE :A:46:LEU:HG 1:A:56:ILE:HD :A:19:TRP:HB2 1:A:43:VAL:CG :A:121:CYS:SG 1:A:136:PHE:CG :A:37:ALA:HB3 1:A:40:ARG:CB :A:73:ALA:CB 1:A:82:PHE:CB :A:56:ILE:C 1:A:56:ILE:HD :A:12:ILE:HD13 1:A:82:PHE:CE :A:39:LEU:HD11 1:A:118:VAL:CG :A:18:THR:C 1:A:46:LEU:HD :A:75:LYS:HG2 1:A:79:PRO:CG :A:52:GLY:O 1:A:78:ILE:CD :A:100:LYS:HB3 1:A:102:TYR:CE :A:97:THR:HG23 1:A:97:THR:O :A:103:LEU:O 1:A:120:GLN:O :A:104:LEU:CD2 1:A:136:PHE:CZ :A:10:LEU:CD1 1:A:99:TYR:CD :A:103:LEU:HD22 1:A:122:LEU:CG :A:39:LEU:HD11 1:A:107:MET:CB :A:48:PRO:O 1:A:49:THR:O :A:27:SER:O 1:A:146:HIS:CG :A:19:TRP:CE3 1:A:123:VAL:O :A:12:ILE:HD11 1:A:54:LEU:CD :A:105:PHE:CE2 1:A:107:MET:CE :A:121:CYS:SG 1:A:136:PHE:CD :A:88:ASN:O 1:A:109:ASN:CB :A:9:GLY:O 1:A:99:TYR:CZ :A:28:ASP:H 1:A:31:LEU:HD :A:75:LYS:HB3 1:A:81:VAL:O :A:74:GLU:HB3 1:A:78:ILE:HD

24 Page 24 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:31:LEU:CD1 1:A:117:LEU:O :A:73:ALA:CA 1:A:82:PHE:CB :A:70:LYS:HE2 1:A:72:ILE:HD :A:84:ILE:HG13 1:A:89:GLU:HB :A:31:LEU:CD1 1:A:116:SER:HA :A:58:LEU:HD21 1:A:71:ILE:HG :A:20:TYR:HB2 1:A:123:VAL:CG :A:46:LEU:HD22 1:A:56:ILE:HB :A:93:LEU:H 1:A:93:LEU:HD :A:106:CYS:HB2 1:A:119:CYS:HA :A:18:THR:O 1:A:124:ARG:HG :A:96:ASP:HB3 1:A:102:TYR:CE :A:22:LEU:CD1 1:A:129:ASP:O :A:49:THR:HB 1:A:50:PRO:HD :A:75:LYS:HG3 1:A:79:PRO:HD :A:133:LEU:HA 1:A:136:PHE:HB :A:57:LEU:N 1:A:57:LEU:CD :A:17:GLY:H 1:A:46:LEU:HB :A:6:THR:CB 1:A:94:VAL:O :A:100:LYS:HB2 1:A:102:TYR:CZ :A:106:CYS:HB2 1:A:119:CYS:CA :A:15:VAL:O 1:A:15:VAL:HG :A:18:THR:O 1:A:19:TRP:CG :A:96:ASP:OD2 1:A:102:TYR:CZ :A:106:CYS:CB 1:A:119:CYS:CA :A:19:TRP:CE3 1:A:122:LEU:HB :A:24:MET:SD 1:A:40:ARG:HA :A:58:LEU:HD21 1:A:69:LYS:CB :A:87:LEU:O 1:A:88:ASN:CB :A:75:LYS:CA 1:A:81:VAL:O :A:43:VAL:HG13 1:A:56:ILE:HD :A:5:GLN:O 1:A:95:LEU:CD :A:22:LEU:CD1 1:A:133:LEU:CD :A:5:GLN:HA 1:A:95:LEU:HD :A:12:ILE:HD11 1:A:19:TRP:CZ :A:78:ILE:O 1:A:78:ILE:HG :A:80:ALA:O 1:A:94:VAL:HG :A:121:CYS:SG 1:A:136:PHE:CD :A:34:ALA:HB3 1:A:37:ALA:HA :A:46:LEU:CD1 1:A:56:ILE:HB :A:20:TYR:N 1:A:122:LEU:HD

25 Page 25 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:104:LEU:HA 1:A:136:PHE:CZ :A:10:LEU:HD11 1:A:97:THR:CG :A:118:VAL:O 1:A:118:VAL:HG :A:26:ALA:H 1:A:32:LEU:HD :A:113:PRO:CA 1:A:116:SER:HB :A:7:MET:HG2 1:A:99:TYR:CD :A:41:VAL:HG12 1:A:69:LYS:HD :A:43:VAL:HG11 1:A:46:LEU:HD :A:84:ILE:HD13 1:A:92:VAL:HG :A:81:VAL:HA 1:A:92:VAL:O :A:7:MET:H 1:A:10:LEU:HD :A:121:CYS:HB2 1:A:136:PHE:CE :A:19:TRP:CZ3 1:A:46:LEU:HD :A:27:SER:O 1:A:146:HIS:HB :A:24:MET:HA 1:A:120:GLN:HG :A:63:ASN:O 1:A:64:ASP:CB :A:75:LYS:CG 1:A:79:PRO:CG :A:31:LEU:HD12 1:A:116:SER:C :A:19:TRP:HB3 1:A:43:VAL:CB :A:6:THR:CA 1:A:95:LEU:HA :A:19:TRP:CD2 1:A:46:LEU:CD :A:19:TRP:CD1 1:A:123:VAL:O :A:103:LEU:HD23 1:A:122:LEU:HB :A:19:TRP:CE3 1:A:122:LEU:HB :A:19:TRP:CB 1:A:43:VAL:HB :A:89:GLU:HA 1:A:109:ASN:HB :A:147:ILE:O 1:A:147:ILE:HG :A:6:THR:CB 1:A:80:ALA:HB :A:19:TRP:CD2 1:A:46:LEU:CD :A:50:PRO:O 1:A:51:GLU:CG :A:39:LEU:CD2 1:A:118:VAL:CG :A:96:ASP:HB3 1:A:102:TYR:CZ :A:48:PRO:CB 1:A:54:LEU:HD :A:19:TRP:CD2 1:A:122:LEU:HB :A:75:LYS:CG 1:A:79:PRO:HD :A:96:ASP:CB 1:A:102:TYR:CZ :A:58:LEU:C 1:A:58:LEU:CD :A:93:LEU:N 1:A:93:LEU:CD :A:104:LEU:HA 1:A:120:GLN:O :A:123:VAL:HG12 1:A:129:ASP:HB :A:123:VAL:O 1:A:124:ARG:CB

26 Page 26 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:12:ILE:CD1 1:A:19:TRP:CH :A:49:THR:OG1 1:A:53:ASP:O :A:86:ALA:O 1:A:89:GLU:CG :A:24:MET:HE1 1:A:42:TYR:CD :A:117:LEU:HD21 1:A:119:CYS:SG :A:31:LEU:HD22 1:A:32:LEU:H :A:69:LYS:NZ 1:A:87:LEU:HD :A:31:LEU:N 1:A:31:LEU:HD :A:128:VAL:O 1:A:130:ASP:N :A:105:PHE:CE1 1:A:122:LEU:HD :A:147:ILE:O 1:A:147:ILE:CG :A:41:VAL:CG1 1:A:69:LYS:HD :A:97:THR:O 1:A:99:TYR:CD :A:75:LYS:CD 1:A:76:THR:OG :A:39:LEU:CD2 1:A:39:LEU:O :A:41:VAL:HG12 1:A:60:LYS:HG :A:116:SER:O 1:A:118:VAL:HG :A:87:LEU:O 1:A:88:ASN:HB :A:129:ASP:OD1 1:A:132:ALA:N :A:50:PRO:O 1:A:51:GLU:HB :A:18:THR:O 1:A:19:TRP:CD :A:133:LEU:O 1:A:136:PHE:CB :A:31:LEU:CD2 1:A:117:LEU:C :A:93:LEU:CD2 1:A:93:LEU:N :A:101:LYS:O 1:A:125:THR:CG :A:19:TRP:CD2 1:A:122:LEU:CB :A:97:THR:CG2 1:A:97:THR:O :A:41:VAL:HG11 1:A:69:LYS:HG :A:104:LEU:CG 1:A:136:PHE:CE :A:100:LYS:HB2 1:A:102:TYR:CE :A:5:GLN:O 1:A:95:LEU:O :A:70:LYS:C 1:A:71:ILE:HD :A:70:LYS:O 1:A:84:ILE:HD :A:93:LEU:O 1:A:105:PHE:HA :A:123:VAL:O 1:A:124:ARG:HB :A:10:LEU:C 1:A:10:LEU:CD :A:27:SER:H 1:A:31:LEU:HD :A:24:MET:CB 1:A:120:GLN:HG :A:39:LEU:O 1:A:39:LEU:CD :A:19:TRP:NE1 1:A:103:LEU:HD :A:6:THR:CG2 1:A:94:VAL:O

27 Page 27 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:73:ALA:C 1:A:82:PHE:CD :A:73:ALA:CB 1:A:82:PHE:CG :A:62:GLU:O 1:A:63:ASN:CB :A:103:LEU:C 1:A:103:LEU:HD :A:121:CYS:HB2 1:A:136:PHE:CE :A:97:THR:CA 1:A:102:TYR:O :A:20:TYR:O 1:A:123:VAL:N :A:75:LYS:O 1:A:75:LYS:CG :A:97:THR:CB 1:A:103:LEU:CD :A:19:TRP:HD1 1:A:46:LEU:HD :A:132:ALA:O 1:A:136:PHE:N :A:127:GLU:CB 1:A:129:ASP:HB :A:133:LEU:O 1:A:136:PHE:HB :A:31:LEU:HD22 1:A:115:GLN:O :A:127:GLU:N 1:A:131:GLU:OE :A:101:LYS:HB2 1:A:125:THR:HA :A:96:ASP:HB3 1:A:102:TYR:CE :A:147:ILE:CG2 1:A:147:ILE:O :A:84:ILE:HG12 1:A:92:VAL:CG :A:15:VAL:O 1:A:19:TRP:NE :A:43:VAL:CG1 1:A:46:LEU:CD :A:92:VAL:HG12 1:A:105:PHE:HD :A:110:SER:CA 1:A:113:PRO:HD :A:83:LYS:CA 1:A:90:ASN:O :A:31:LEU:CD1 1:A:117:LEU:C :A:23:ALA:CB 1:A:149:LEU:O :A:121:CYS:HB2 1:A:136:PHE:CZ :A:96:ASP:O 1:A:97:THR:HB :A:31:LEU:HG 1:A:116:SER:HA :A:93:LEU:CD2 1:A:108:GLU:OE :A:31:LEU:HD12 1:A:32:LEU:H :A:96:ASP:OD1 1:A:100:LYS:CG :A:31:LEU:N 1:A:31:LEU:HD :A:24:MET:HE1 1:A:42:TYR:CE :A:28:ASP:C 1:A:30:SER:H :A:27:SER:N 1:A:31:LEU:HD :A:16:ALA:HB2 1:A:48:PRO:HG :A:152:ASN:O 1:A:156:LEU:CD :A:10:LEU:O 1:A:79:PRO:O :A:38:PRO:O 1:A:41:VAL:CG :A:97:THR:HB 1:A:103:LEU:HG

28 Page 28 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:41:VAL:CB 1:A:58:LEU:HD :A:19:TRP:CH2 1:A:98:ASP:HB :A:12:ILE:CG1 1:A:54:LEU:CD :A:24:MET:CG 1:A:40:ARG:CG :A:123:VAL:HG21 1:A:156:LEU:CD :A:24:MET:HA 1:A:120:GLN:CG :A:9:GLY:O 1:A:99:TYR:OH :A:149:LEU:CD1 1:A:149:LEU:N :A:90:ASN:HB3 1:A:109:ASN:ND :A:79:PRO:O 1:A:80:ALA:CB :A:10:LEU:HG 1:A:99:TYR:CE :A:113:PRO:HD2 1:A:114:GLU:N :A:12:ILE:CG1 1:A:54:LEU:CD :A:53:ASP:HB3 1:A:74:GLU:CG :A:25:ALA:O 1:A:118:VAL:HA :A:128:VAL:O 1:A:128:VAL:HG :A:52:GLY:C 1:A:78:ILE:HD :A:19:TRP:CZ3 1:A:124:ARG:HD :A:84:ILE:CD1 1:A:92:VAL:CG :A:40:ARG:CD 1:A:40:ARG:O :A:149:LEU:N 1:A:149:LEU:CD :A:62:GLU:O 1:A:63:ASN:C :A:47:LYS:N 1:A:55:GLU:O :A:31:LEU:HD23 1:A:31:LEU:N :A:6:THR:HA 1:A:95:LEU:CA :A:31:LEU:CD2 1:A:116:SER:HA :A:128:VAL:HG22 1:A:153:PRO:HB :A:149:LEU:N 1:A:149:LEU:CD :A:106:CYS:CB 1:A:118:VAL:O :A:61:TRP:CD1 1:A:61:TRP:C :A:22:LEU:HD12 1:A:132:ALA:CB :A:149:LEU:CD2 1:A:149:LEU:N :A:128:VAL:O 1:A:153:PRO:CB :A:29:ILE:HG13 1:A:147:ILE:HB :A:107:MET:SD 1:A:107:MET:N :A:97:THR:HB 1:A:103:LEU:CD :A:97:THR:CG2 1:A:99:TYR:CE :A:80:ALA:CA 1:A:82:PHE:CZ :A:25:ALA:O 1:A:145:MET:CE :A:112:GLU:O 1:A:112:GLU:CG :A:71:ILE:HD12 1:A:107:MET:SD

29 Page 29 Full wwpdb NMR Structure Validation Report 1CJ5 1:A:95:LEU:N 1:A:104:LEU:O :A:53:ASP:HA 1:A:78:ILE:HD :A:31:LEU:HD23 1:A:117:LEU:C :A:74:GLU:HA 1:A:78:ILE:CG :A:32:LEU:HB3 1:A:147:ILE:HD :A:100:LYS:O 1:A:101:LYS:CG :A:58:LEU:HD22 1:A:58:LEU:O :A:19:TRP:CE2 1:A:46:LEU:HD :A:58:LEU:HD11 1:A:69:LYS:HG :A:102:TYR:CD1 1:A:102:TYR:C :A:90:ASN:ND2 1:A:110:SER:OG :A:108:GLU:CB 1:A:117:LEU:HD :A:17:GLY:H 1:A:46:LEU:CB :A:44:GLU:OE2 1:A:159:GLN:CG :A:26:ALA:HB2 1:A:31:LEU:HG :A:31:LEU:HD13 1:A:31:LEU:H :A:108:GLU:OE2 1:A:117:LEU:HD :A:10:LEU:CD1 1:A:97:THR:HG :A:29:ILE:HD11 1:A:146:HIS:O :A:6:THR:HG22 1:A:95:LEU:HD :A:31:LEU:CD1 1:A:32:LEU:N :A:19:TRP:HB3 1:A:43:VAL:CG :A:10:LEU:HD22 1:A:80:ALA:HA :A:96:ASP:CB 1:A:102:TYR:CE :A:92:VAL:CG1 1:A:105:PHE:CE :A:103:LEU:HD23 1:A:122:LEU:CB :A:10:LEU:HA 1:A:99:TYR:CE :A:31:LEU:CD2 1:A:116:SER:C :A:15:VAL:HG11 1:A:97:THR:HG :A:95:LEU:CD1 1:A:104:LEU:HB :A:104:LEU:CD2 1:A:136:PHE:CE :A:70:LYS:HG2 1:A:86:ALA:HB :A:71:ILE:HG23 1:A:107:MET:CE :A:112:GLU:HG2 1:A:112:GLU:O :A:106:CYS:SG 1:A:119:CYS:CB :A:32:LEU:HD11 1:A:40:ARG:HB :A:12:ILE:HG12 1:A:54:LEU:CD :A:10:LEU:HD23 1:A:80:ALA:HB :A:113:PRO:CD 1:A:114:GLU:N :A:121:CYS:CB 1:A:136:PHE:CE :A:90:ASN:O 1:A:90:ASN:ND