data_18995 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Insights into Human S100B and Basic Fibroblast Growth Factor (FGF2) Interaction ; _BMRB_accession_number 18995 _BMRB_flat_file_name bmr18995.str _Entry_type original _Submission_date 2013-02-03 _Accession_date 2013-02-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Human S100B and Basic Fibroblast Growth Factor (FGF2) Interaction' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gupta Arun A. . 2 Yu Chin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 250 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-16 original author . stop_ _Original_release_date 2013-12-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural insights into the interaction of human S100B and basic fibroblast growth factor (FGF2): Effects on FGFR1 receptor signaling' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24063890 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gupta Arun A. . 2 Chou Ruey-Hwang . . 3 Li Hongchun . . 4 Yang Lee-Wei . . 5 Yu Chin . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta.' _Journal_volume 2013 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2606 _Page_last 2619 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human S100B and Basic Fibroblast Growth Factor (FGF2) Interaction' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FGF2_1 $FGF2 S100B $S100B FGF2_2 $FGF2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FGF2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FGF2 _Molecular_mass 14422.641 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; DPKRLYCKNGGFFLRIHPDG RVDGVREKSDPHIKLQLQAE ERGVVSIKGVSANRYLAMKE DGRLLASKSVTDECFFFERL ESNNYNTYRSRKYTSWYVAL KRTGQYKLGSKTGPGQKAIL FLPMSA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 PRO 3 3 LYS 4 4 ARG 5 5 LEU 6 6 TYR 7 7 CYS 8 8 LYS 9 9 ASN 10 10 GLY 11 11 GLY 12 12 PHE 13 13 PHE 14 14 LEU 15 15 ARG 16 16 ILE 17 17 HIS 18 18 PRO 19 19 ASP 20 20 GLY 21 21 ARG 22 22 VAL 23 23 ASP 24 24 GLY 25 25 VAL 26 26 ARG 27 27 GLU 28 28 LYS 29 29 SER 30 30 ASP 31 31 PRO 32 32 HIS 33 33 ILE 34 34 LYS 35 35 LEU 36 36 GLN 37 37 LEU 38 38 GLN 39 39 ALA 40 40 GLU 41 41 GLU 42 42 ARG 43 43 GLY 44 44 VAL 45 45 VAL 46 46 SER 47 47 ILE 48 48 LYS 49 49 GLY 50 50 VAL 51 51 SER 52 52 ALA 53 53 ASN 54 54 ARG 55 55 TYR 56 56 LEU 57 57 ALA 58 58 MET 59 59 LYS 60 60 GLU 61 61 ASP 62 62 GLY 63 63 ARG 64 64 LEU 65 65 LEU 66 66 ALA 67 67 SER 68 68 LYS 69 69 SER 70 70 VAL 71 71 THR 72 72 ASP 73 73 GLU 74 74 CYS 75 75 PHE 76 76 PHE 77 77 PHE 78 78 GLU 79 79 ARG 80 80 LEU 81 81 GLU 82 82 SER 83 83 ASN 84 84 ASN 85 85 TYR 86 86 ASN 87 87 THR 88 88 TYR 89 89 ARG 90 90 SER 91 91 ARG 92 92 LYS 93 93 TYR 94 94 THR 95 95 SER 96 96 TRP 97 97 TYR 98 98 VAL 99 99 ALA 100 100 LEU 101 101 LYS 102 102 ARG 103 103 THR 104 104 GLY 105 105 GLN 106 106 TYR 107 107 LYS 108 108 LEU 109 109 GLY 110 110 SER 111 111 LYS 112 112 THR 113 113 GLY 114 114 PRO 115 115 GLY 116 116 GLN 117 117 LYS 118 118 ALA 119 119 ILE 120 120 LEU 121 121 PHE 122 122 LEU 123 123 PRO 124 124 MET 125 125 SER 126 126 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4091 "basic fibroblast Growth Factor" 100.00 154 100.00 100.00 2.97e-87 PDB 1BAS "Three-Dimensional Structures Of Acidic And Basic Fibroblast Growth Factors" 100.00 154 100.00 100.00 2.36e-87 PDB 1BFB "Basic Fibroblast Growth Factor Complexed With Heparin Tetramer Fragment" 100.00 147 100.00 100.00 5.18e-87 PDB 1BFC "Basic Fibroblast Growth Factor Complexed With Heparin Hexamer Fragment" 100.00 147 100.00 100.00 5.18e-87 PDB 1BFF "The 154 Amino Acid Form Of Human Basic Fibroblast Growth Factor" 100.00 129 98.41 98.41 3.38e-86 PDB 1BFG "Crystal Structure Of Basic Fibroblast Growth Factor At 1.6 Angstroms Resolution" 100.00 146 100.00 100.00 5.12e-87 PDB 1BLA "Basic Fibroblast Growth Factor (Fgf-2) Mutant With Cys 78 Replaced By Ser And Cys 96 Replaced By Ser, Nmr" 100.00 155 100.00 100.00 2.91e-87 PDB 1BLD "Basic Fibroblast Growth Factor (Fgf-2) Mutant With Cys 78 Replaced By Ser And Cys 96 Replaced By Ser, Nmr" 100.00 155 100.00 100.00 2.91e-87 PDB 1CVS "Crystal Structure Of A Dimeric Fgf2-Fgfr1 Complex" 100.00 132 100.00 100.00 1.43e-87 PDB 1EV2 "Crystal Structure Of Fgf2 In Complex With The Extracellular Ligand Binding Domain Of Fgf Receptor 2 (Fgfr2)" 100.00 132 100.00 100.00 1.43e-87 PDB 1FGA "Refinement Of The Structure Of Human Basic Fibroblast Growth Factor At 1.6 Angstroms Resolution And Analysis Of Presumed Hepari" 100.00 146 98.41 98.41 2.17e-85 PDB 1FQ9 "Crystal Structure Of A Ternary Fgf2-Fgfr1-Heparin Complex" 100.00 132 100.00 100.00 1.43e-87 PDB 1II4 "Crystal Structure Of Ser252trp Apert Mutant Fgf Receptor 2 (Fgfr2) In Complex With Fgf2" 100.00 155 100.00 100.00 2.39e-87 PDB 1IIL "Crystal Structure Of Pro253arg Apert Mutant Fgf Receptor 2 (Fgfr2) In Complex With Fgf2" 100.00 155 100.00 100.00 2.39e-87 PDB 2BFH "Crystal Structure Of Basic Fibroblast Growth Factor At 1.6 Angstroms Resolution" 100.00 128 98.41 98.41 4.07e-86 PDB 2FGF "Three-Dimensional Structure Of Human Basic Fibroblast Growth Factor, A Structural Homolog Of Interleukin 1beta" 100.00 146 98.41 98.41 2.17e-85 PDB 2M49 "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" 100.00 126 100.00 100.00 1.17e-87 PDB 4FGF "Refinement Of The Structure Of Human Basic Fibroblast Growth Factor At 1.6 Angstroms Resolution And Analysis Of Presumed Hepari" 100.00 146 98.41 98.41 2.17e-85 PDB 4OEE "Crystal Structure Analysis Of Fgf2-disaccharide (s3i2) Complex" 100.00 155 100.00 100.00 2.39e-87 PDB 4OEF "Crystal Structure Analysis Of Fgf2-disaccharide (s6i2) Complex" 100.00 155 100.00 100.00 2.39e-87 PDB 4OEG "Crystal Structure Analysis Of Fgf2-disaccharide (s9i2) Complex" 100.00 155 100.00 100.00 2.39e-87 DBJ BAG70135 "heparin-binding growth factor 2 precursor [Homo sapiens]" 100.00 155 98.41 98.41 1.19e-85 DBJ BAG70264 "heparin-binding growth factor 2 precursor [Homo sapiens]" 100.00 155 98.41 98.41 1.19e-85 EMBL CCO13911 "SP1-fibroblast growth factor 2 fusion protein [synthetic construct]" 100.00 170 98.41 98.41 2.43e-85 EMBL CCO13913 "truncated fibroblast growth factor 2, partial [synthetic construct]" 100.00 146 98.41 98.41 2.17e-85 GB AAA31248 "fibroblast growth factor, partial [Oryctolagus cuniculus]" 94.44 137 97.48 98.32 5.19e-79 GB AAA52448 "basic fibroblast growth factor [Homo sapiens]" 100.00 155 98.41 98.41 1.19e-85 GB AAA52531 "basic fibroblast growth factor (ctg start codon); putative [Homo sapiens]" 100.00 210 98.41 98.41 2.31e-85 GB AAA52532 "21 kd basic fibroblast growth factor (ctg start codon; put.); putative [Homo sapiens]" 100.00 196 98.41 98.41 1.46e-85 GB AAA52533 "18 kd basic fibroblast growth factor [Homo sapiens]" 100.00 155 98.41 98.41 1.19e-85 REF NP_001103711 "fibroblast growth factor 2 [Pan troglodytes]" 100.00 288 98.41 98.41 8.86e-85 REF NP_001997 "fibroblast growth factor 2 [Homo sapiens]" 100.00 288 98.41 98.41 8.58e-85 REF XP_001099284 "PREDICTED: heparin-binding growth factor 2 [Macaca mulatta]" 100.00 237 98.41 98.41 8.06e-85 REF XP_002717284 "PREDICTED: fibroblast growth factor 2 [Oryctolagus cuniculus]" 100.00 155 97.62 98.41 2.85e-85 REF XP_002815172 "PREDICTED: fibroblast growth factor 2, partial [Pongo abelii]" 100.00 322 98.41 98.41 1.40e-84 SP P09038 "RecName: Full=Fibroblast growth factor 2; Short=FGF-2; AltName: Full=Basic fibroblast growth factor; Short=bFGF; AltName: Full=" 100.00 288 98.41 98.41 8.58e-85 SP P48799 "RecName: Full=Fibroblast growth factor 2; Short=FGF-2; AltName: Full=Basic fibroblast growth factor; Short=bFGF; AltName: Full=" 94.44 137 97.48 98.32 5.19e-79 SP Q5IS69 "RecName: Full=Fibroblast growth factor 2; Short=FGF-2; AltName: Full=Basic fibroblast growth factor; Short=bFGF; AltName: Full=" 100.00 288 98.41 98.41 8.86e-85 stop_ save_ save_S100B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100B _Molecular_mass 21173.836 _Mol_thiol_state 'all free' _Details . _Residue_count 182 _Mol_residue_sequence ; SELEKAMVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DNDGDGECDFQEFMAFVAMV TTACHEFFEHESELEKAMVA LIDVFHQYSGREGDKHKLKK SELKELINNELSHFLEEIKE QEVVDKVMETLDNDGDGECD FQEFMAFVAMVTTACHEFFE HE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 GLU 3 3 LEU 4 4 GLU 5 5 LYS 6 6 ALA 7 7 MET 8 8 VAL 9 9 ALA 10 10 LEU 11 11 ILE 12 12 ASP 13 13 VAL 14 14 PHE 15 15 HIS 16 16 GLN 17 17 TYR 18 18 SER 19 19 GLY 20 20 ARG 21 21 GLU 22 22 GLY 23 23 ASP 24 24 LYS 25 25 HIS 26 26 LYS 27 27 LEU 28 28 LYS 29 29 LYS 30 30 SER 31 31 GLU 32 32 LEU 33 33 LYS 34 34 GLU 35 35 LEU 36 36 ILE 37 37 ASN 38 38 ASN 39 39 GLU 40 40 LEU 41 41 SER 42 42 HIS 43 43 PHE 44 44 LEU 45 45 GLU 46 46 GLU 47 47 ILE 48 48 LYS 49 49 GLU 50 50 GLN 51 51 GLU 52 52 VAL 53 53 VAL 54 54 ASP 55 55 LYS 56 56 VAL 57 57 MET 58 58 GLU 59 59 THR 60 60 LEU 61 61 ASP 62 62 ASN 63 63 ASP 64 64 GLY 65 65 ASP 66 66 GLY 67 67 GLU 68 68 CYS 69 69 ASP 70 70 PHE 71 71 GLN 72 72 GLU 73 73 PHE 74 74 MET 75 75 ALA 76 76 PHE 77 77 VAL 78 78 ALA 79 79 MET 80 80 VAL 81 81 THR 82 82 THR 83 83 ALA 84 84 CYS 85 85 HIS 86 86 GLU 87 87 PHE 88 88 PHE 89 89 GLU 90 90 HIS 91 91 GLU 92 92 SER 93 93 GLU 94 94 LEU 95 95 GLU 96 96 LYS 97 97 ALA 98 98 MET 99 99 VAL 100 100 ALA 101 101 LEU 102 102 ILE 103 103 ASP 104 104 VAL 105 105 PHE 106 106 HIS 107 107 GLN 108 108 TYR 109 109 SER 110 110 GLY 111 111 ARG 112 112 GLU 113 113 GLY 114 114 ASP 115 115 LYS 116 116 HIS 117 117 LYS 118 118 LEU 119 119 LYS 120 120 LYS 121 121 SER 122 122 GLU 123 123 LEU 124 124 LYS 125 125 GLU 126 126 LEU 127 127 ILE 128 128 ASN 129 129 ASN 130 130 GLU 131 131 LEU 132 132 SER 133 133 HIS 134 134 PHE 135 135 LEU 136 136 GLU 137 137 GLU 138 138 ILE 139 139 LYS 140 140 GLU 141 141 GLN 142 142 GLU 143 143 VAL 144 144 VAL 145 145 ASP 146 146 LYS 147 147 VAL 148 148 MET 149 149 GLU 150 150 THR 151 151 LEU 152 152 ASP 153 153 ASN 154 154 ASP 155 155 GLY 156 156 ASP 157 157 GLY 158 158 GLU 159 159 CYS 160 160 ASP 161 161 PHE 162 162 GLN 163 163 GLU 164 164 PHE 165 165 MET 166 166 ALA 167 167 PHE 168 168 VAL 169 169 ALA 170 170 MET 171 171 VAL 172 172 THR 173 173 THR 174 174 ALA 175 175 CYS 176 176 HIS 177 177 GLU 178 178 PHE 179 179 PHE 180 180 GLU 181 181 HIS 182 182 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15923 "rat S100B" 50.00 91 97.80 98.90 8.21e-54 BMRB 4001 S100beta 50.00 92 97.80 98.90 8.73e-54 BMRB 4105 S100B 50.00 92 97.80 98.90 8.73e-54 BMRB 5206 S100B 50.00 92 100.00 100.00 2.18e-55 BMRB 5895 S100B 50.00 92 97.80 98.90 8.73e-54 PDB 1B4C "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" 50.00 92 97.80 98.90 8.73e-54 PDB 1DT7 "Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" 50.00 92 97.80 98.90 8.73e-54 PDB 1MQ1 "Ca2+-S100b-Trtk-12 Complex" 50.00 91 100.00 100.00 2.26e-55 PDB 1MWN "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" 50.00 92 97.80 98.90 8.73e-54 PDB 1QLK "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" 50.00 92 97.80 98.90 8.73e-54 PDB 1SYM "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" 50.00 92 97.80 98.90 8.73e-54 PDB 1UWO "Calcium Form Of Human S100b, Nmr, 20 Structures" 50.00 91 100.00 100.00 2.26e-55 PDB 1XYD "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" 50.00 92 97.80 98.90 8.73e-54 PDB 2H61 "X-ray Structure Of Human Ca2+-loaded S100b" 50.00 92 100.00 100.00 2.18e-55 PDB 2K7O "Ca2+-s100b, Refined With Rdcs" 50.00 91 97.80 98.90 8.21e-54 PDB 2M49 "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" 50.00 91 100.00 100.00 2.26e-55 PDB 2PRU "Nmr Structure Of Human Apos100b At 10c" 50.00 91 100.00 100.00 2.26e-55 PDB 3CZT "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" 50.00 92 100.00 100.00 2.18e-55 PDB 3D0Y "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" 50.00 92 100.00 100.00 2.18e-55 PDB 3D10 "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" 50.00 92 100.00 100.00 2.18e-55 PDB 3HCM "Crystal Structure Of Human S100b In Complex With S45" 50.00 92 100.00 100.00 2.18e-55 PDB 4N6I "X-ray Structure Of Human W61 Peptide-ca(2+)-s100b" 50.00 92 100.00 100.00 2.18e-55 DBJ BAE22214 "unnamed protein product [Mus musculus]" 50.00 92 98.90 98.90 2.73e-54 DBJ BAE22413 "unnamed protein product [Mus musculus]" 50.00 92 98.90 98.90 2.73e-54 DBJ BAE36647 "unnamed protein product [Mus musculus]" 50.00 92 98.90 98.90 2.73e-54 DBJ BAE88979 "unnamed protein product [Macaca fascicularis]" 50.00 92 98.90 100.00 1.17e-54 DBJ BAG74213 "S100 calcium binding protein B [synthetic construct]" 50.00 92 100.00 100.00 2.18e-55 EMBL CAA25567 "unnamed protein product [Rattus norvegicus]" 50.00 92 97.80 98.90 8.73e-54 EMBL CAG46920 "S100B [Homo sapiens]" 50.00 92 100.00 100.00 2.18e-55 GB AAA03075 "S100 beta protein [Mus musculus domesticus]" 50.00 92 98.90 98.90 2.73e-54 GB AAA42096 "S100 protein [Rattus norvegicus]" 50.00 92 97.80 98.90 8.73e-54 GB AAA60367 "S100 protein beta subunit [Homo sapiens]" 50.00 92 100.00 100.00 2.18e-55 GB AAH01766 "S100 calcium binding protein B [Homo sapiens]" 50.00 92 100.00 100.00 2.18e-55 GB AAH61178 "S100 protein, beta polypeptide, neural [Mus musculus]" 50.00 92 98.90 98.90 2.73e-54 PRF 2003367B "S-100 protein:SUBUNIT=beta" 50.00 92 100.00 100.00 2.18e-55 REF NP_001076199 "protein S100-B [Oryctolagus cuniculus]" 50.00 92 100.00 100.00 2.18e-55 REF NP_001247455 "protein S100-B [Macaca mulatta]" 50.00 92 98.90 100.00 1.17e-54 REF NP_001270589 "uncharacterized protein LOC101925200 [Macaca fascicularis]" 50.00 92 98.90 100.00 1.17e-54 REF NP_006263 "protein S100-B [Homo sapiens]" 50.00 92 100.00 100.00 2.18e-55 REF NP_033141 "protein S100-B [Mus musculus]" 50.00 92 98.90 98.90 2.73e-54 SP P04271 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 50.00 92 100.00 100.00 2.18e-55 SP P04631 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 50.00 92 97.80 98.90 8.73e-54 SP P50114 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 50.00 92 98.90 98.90 2.73e-54 SP Q6YNR6 "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" 50.00 92 100.00 100.00 2.18e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FGF2 Human 9606 Eukaryota Metazoa Homo sapiens $S100B Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $FGF2 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET(20b)+ $S100B 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET(20b)+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100B 1.2 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'ammonium sulfate' 50 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 3.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.050 . M pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 TSP N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HCACO' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name S100B _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER C C 174.260 0.20 1 2 1 1 SER CA C 57.700 0.20 1 3 1 1 SER CB C 65.500 0.20 1 4 2 2 GLU H H 9.267 0.02 1 5 2 2 GLU CA C 60.100 0.20 1 6 2 2 GLU CB C 29.300 0.20 1 7 2 2 GLU N N 120.641 0.20 1 8 3 3 LEU C C 177.352 0.20 1 9 3 3 LEU CA C 58.400 0.20 1 10 3 3 LEU CB C 42.400 0.20 1 11 4 4 GLU H H 8.237 0.02 1 12 4 4 GLU C C 178.536 0.20 1 13 4 4 GLU CA C 59.900 0.20 1 14 4 4 GLU CB C 30.000 0.20 1 15 4 4 GLU N N 120.469 0.20 1 16 5 5 LYS H H 8.729 0.02 1 17 5 5 LYS C C 179.518 0.20 1 18 5 5 LYS CA C 60.400 0.20 1 19 5 5 LYS CB C 32.900 0.20 1 20 5 5 LYS CE C 42.100 0.20 1 21 5 5 LYS N N 117.682 0.20 1 22 6 6 ALA H H 8.084 0.02 1 23 6 6 ALA CA C 55.300 0.20 1 24 6 6 ALA N N 124.152 0.20 1 25 8 8 VAL C C 177.294 0.20 1 26 8 8 VAL CA C 66.900 0.20 1 27 8 8 VAL CB C 32.000 0.20 1 28 9 9 ALA H H 8.050 0.02 1 29 9 9 ALA C C 178.639 0.20 1 30 9 9 ALA CA C 55.400 0.20 1 31 9 9 ALA CB C 18.400 0.20 1 32 9 9 ALA N N 122.839 0.20 1 33 10 10 LEU H H 8.179 0.02 1 34 10 10 LEU C C 178.381 0.20 1 35 10 10 LEU CA C 59.100 0.20 1 36 10 10 LEU CB C 42.500 0.20 1 37 10 10 LEU N N 117.815 0.20 1 38 11 11 ILE H H 7.666 0.02 1 39 11 11 ILE C C 177.860 0.20 1 40 11 11 ILE CA C 65.100 0.20 1 41 11 11 ILE N N 118.370 0.20 1 42 12 12 ASP H H 8.719 0.02 1 43 12 12 ASP C C 179.459 0.20 1 44 12 12 ASP CA C 58.100 0.20 1 45 12 12 ASP CB C 40.900 0.20 1 46 12 12 ASP N N 122.812 0.20 1 47 13 13 VAL H H 8.929 0.02 1 48 13 13 VAL C C 177.167 0.20 1 49 13 13 VAL CA C 66.700 0.20 1 50 13 13 VAL N N 121.403 0.20 1 51 14 14 PHE H H 8.058 0.02 1 52 14 14 PHE C C 177.234 0.20 1 53 14 14 PHE CA C 63.200 0.20 1 54 14 14 PHE CB C 39.400 0.20 1 55 14 14 PHE N N 120.152 0.20 1 56 15 15 HIS H H 8.239 0.02 1 57 15 15 HIS C C 178.154 0.20 1 58 15 15 HIS CA C 58.400 0.20 1 59 15 15 HIS CB C 29.000 0.20 1 60 15 15 HIS N N 116.727 0.20 1 61 16 16 GLN H H 8.363 0.02 1 62 16 16 GLN C C 177.482 0.20 1 63 16 16 GLN CA C 58.900 0.20 1 64 16 16 GLN CB C 28.300 0.20 1 65 16 16 GLN N N 122.963 0.20 1 66 17 17 TYR H H 7.264 0.02 1 67 17 17 TYR C C 176.106 0.20 1 68 17 17 TYR CA C 61.300 0.20 1 69 17 17 TYR CB C 40.400 0.20 1 70 17 17 TYR N N 116.073 0.20 1 71 18 18 SER H H 9.228 0.02 1 72 18 18 SER C C 177.339 0.20 1 73 18 18 SER CA C 62.100 0.20 1 74 18 18 SER N N 116.120 0.20 1 75 19 19 GLY H H 7.758 0.02 1 76 19 19 GLY C C 173.303 0.20 1 77 19 19 GLY CA C 45.700 0.20 1 78 19 19 GLY N N 110.664 0.20 1 79 20 20 ARG H H 7.135 0.02 1 80 20 20 ARG C C 177.097 0.20 1 81 20 20 ARG CA C 60.100 0.20 1 82 20 20 ARG CB C 31.000 0.20 1 83 20 20 ARG CD C 43.300 0.20 1 84 20 20 ARG N N 121.554 0.20 1 85 21 21 GLU H H 9.468 0.02 1 86 21 21 GLU C C 175.055 0.20 1 87 21 21 GLU CA C 55.600 0.20 1 88 21 21 GLU CB C 35.700 0.20 1 89 21 21 GLU N N 116.519 0.20 1 90 23 23 ASP H H 8.115 0.02 1 91 23 23 ASP C C 178.957 0.20 1 92 23 23 ASP CA C 55.500 0.20 1 93 24 24 LYS C C 176.539 0.20 1 94 24 24 LYS CA C 58.200 0.20 1 95 24 24 LYS CB C 31.700 0.20 1 96 24 24 LYS CE C 42.100 0.20 1 97 24 24 LYS N N 131.954 0.20 1 98 25 25 HIS H H 9.589 0.02 1 99 25 25 HIS C C 172.815 0.20 1 100 25 25 HIS CA C 55.500 0.20 1 101 25 25 HIS CB C 30.800 0.20 1 102 25 25 HIS N N 119.313 0.20 1 103 26 26 LYS H H 7.095 0.02 1 104 26 26 LYS C C 174.608 0.20 1 105 26 26 LYS CA C 55.400 0.20 1 106 26 26 LYS CB C 39.100 0.20 1 107 26 26 LYS CE C 42.100 0.20 1 108 26 26 LYS N N 115.394 0.20 1 109 27 27 LEU H H 9.595 0.02 1 110 27 27 LEU C C 175.637 0.20 1 111 27 27 LEU CA C 52.800 0.20 1 112 27 27 LEU CB C 43.700 0.20 1 113 27 27 LEU N N 126.263 0.20 1 114 28 28 LYS H H 9.711 0.02 1 115 28 28 LYS C C 177.395 0.20 1 116 28 28 LYS CA C 55.200 0.20 1 117 28 28 LYS CB C 33.000 0.20 1 118 28 28 LYS CE C 42.100 0.20 1 119 28 28 LYS N N 124.436 0.20 1 120 29 29 LYS H H 9.084 0.02 1 121 29 29 LYS C C 177.400 0.20 1 122 29 29 LYS CA C 62.700 0.20 1 123 29 29 LYS CB C 32.500 0.20 1 124 29 29 LYS CE C 42.100 0.20 1 125 29 29 LYS N N 121.980 0.20 1 126 30 30 SER H H 8.267 0.02 1 127 30 30 SER C C 176.950 0.20 1 128 30 30 SER CA C 61.100 0.20 1 129 30 30 SER CB C 61.300 0.20 1 130 30 30 SER N N 111.519 0.20 1 131 31 31 GLU H H 6.603 0.02 1 132 31 31 GLU C C 179.463 0.20 1 133 31 31 GLU CA C 60.100 0.20 1 134 31 31 GLU CB C 29.200 0.20 1 135 31 31 GLU N N 123.792 0.20 1 136 32 32 LEU H H 8.936 0.02 1 137 32 32 LEU C C 176.995 0.20 1 138 32 32 LEU CA C 57.900 0.20 1 139 32 32 LEU CB C 42.300 0.20 1 140 32 32 LEU N N 121.954 0.20 1 141 33 33 LYS H H 8.390 0.02 1 142 33 33 LYS C C 176.714 0.20 1 143 33 33 LYS CA C 60.500 0.20 1 144 33 33 LYS CB C 32.900 0.20 1 145 33 33 LYS CE C 42.100 0.20 1 146 33 33 LYS N N 118.576 0.20 1 147 34 34 GLU H H 7.326 0.02 1 148 34 34 GLU C C 177.689 0.20 1 149 34 34 GLU CA C 59.400 0.20 1 150 34 34 GLU CB C 29.400 0.20 1 151 34 34 GLU N N 116.152 0.20 1 152 35 35 LEU H H 7.978 0.02 1 153 35 35 LEU C C 178.845 0.20 1 154 35 35 LEU CA C 59.800 0.20 1 155 35 35 LEU CB C 42.000 0.20 1 156 35 35 LEU N N 123.632 0.20 1 157 36 36 ILE H H 8.470 0.02 1 158 36 36 ILE C C 178.328 0.20 1 159 36 36 ILE CA C 66.300 0.20 1 160 36 36 ILE CB C 38.700 0.20 1 161 36 36 ILE N N 121.271 0.20 1 162 37 37 ASN H H 8.336 0.02 1 163 37 37 ASN C C 177.052 0.20 1 164 37 37 ASN CA C 54.800 0.20 1 165 37 37 ASN CB C 37.500 0.20 1 166 37 37 ASN N N 118.242 0.20 1 167 38 38 ASN H H 8.213 0.02 1 168 38 38 ASN C C 176.578 0.20 1 169 38 38 ASN CA C 55.200 0.20 1 170 38 38 ASN CB C 40.800 0.20 1 171 38 38 ASN N N 114.845 0.20 1 172 39 39 GLU H H 8.522 0.02 1 173 39 39 GLU C C 177.689 0.20 1 174 39 39 GLU CA C 55.200 0.20 1 175 39 39 GLU CB C 31.300 0.20 1 176 39 39 GLU N N 113.797 0.20 1 177 40 40 LEU H H 7.552 0.02 1 178 40 40 LEU C C 177.212 0.20 1 179 40 40 LEU CA C 54.100 0.20 1 180 40 40 LEU CB C 42.700 0.20 1 181 40 40 LEU N N 119.982 0.20 1 182 41 41 SER H H 7.592 0.02 1 183 41 41 SER C C 175.688 0.20 1 184 41 41 SER CA C 60.800 0.20 1 185 41 41 SER CB C 64.100 0.20 1 186 41 41 SER N N 114.635 0.20 1 187 42 42 HIS H H 10.406 0.02 1 188 42 42 HIS C C 175.523 0.20 1 189 42 42 HIS CA C 58.700 0.20 1 190 42 42 HIS CB C 28.600 0.20 1 191 42 42 HIS N N 122.397 0.20 1 192 43 43 PHE H H 7.785 0.02 1 193 43 43 PHE C C 177.431 0.20 1 194 43 43 PHE CA C 58.800 0.20 1 195 43 43 PHE N N 117.618 0.20 1 196 44 44 LEU H H 8.533 0.02 1 197 44 44 LEU C C 175.829 0.20 1 198 44 44 LEU CA C 53.800 0.20 1 199 44 44 LEU CB C 45.000 0.20 1 200 44 44 LEU N N 120.185 0.20 1 201 45 45 GLU H H 8.130 0.02 1 202 45 45 GLU C C 175.060 0.20 1 203 45 45 GLU CA C 56.600 0.20 1 204 45 45 GLU CB C 30.600 0.20 1 205 45 45 GLU N N 121.499 0.20 1 206 46 46 GLU H H 8.123 0.02 1 207 46 46 GLU C C 176.861 0.20 1 208 46 46 GLU CA C 56.800 0.20 1 209 46 46 GLU CB C 30.700 0.20 1 210 46 46 GLU N N 122.480 0.20 1 211 47 47 ILE H H 9.897 0.02 1 212 47 47 ILE C C 175.931 0.20 1 213 47 47 ILE CA C 62.100 0.20 1 214 47 47 ILE CB C 38.600 0.20 1 215 47 47 ILE N N 127.680 0.20 1 216 48 48 LYS H H 9.077 0.02 1 217 48 48 LYS C C 175.896 0.20 1 218 48 48 LYS CA C 56.600 0.20 1 219 48 48 LYS CB C 34.700 0.20 1 220 48 48 LYS CE C 42.100 0.20 1 221 48 48 LYS N N 126.846 0.20 1 222 49 49 GLU H H 7.636 0.02 1 223 49 49 GLU C C 179.470 0.20 1 224 49 49 GLU CA C 55.600 0.20 1 225 49 49 GLU CB C 31.800 0.20 1 226 49 49 GLU N N 118.747 0.20 1 227 50 50 GLN H H 9.041 0.02 1 228 50 50 GLN C C 176.883 0.20 1 229 50 50 GLN CA C 58.500 0.20 1 230 50 50 GLN CB C 28.400 0.20 1 231 50 50 GLN N N 125.850 0.20 1 232 51 51 GLU H H 9.352 0.02 1 233 51 51 GLU C C 178.262 0.20 1 234 51 51 GLU CA C 59.700 0.20 1 235 51 51 GLU CB C 29.300 0.20 1 236 51 51 GLU N N 117.404 0.20 1 237 52 52 VAL H H 7.247 0.02 1 238 52 52 VAL C C 177.677 0.20 1 239 52 52 VAL CA C 66.100 0.20 1 240 52 52 VAL CB C 31.700 0.20 1 241 52 52 VAL N N 118.888 0.20 1 242 53 53 VAL H H 7.264 0.02 1 243 53 53 VAL C C 176.742 0.20 1 244 53 53 VAL CA C 66.200 0.20 1 245 53 53 VAL CB C 31.600 0.20 1 246 53 53 VAL N N 119.906 0.20 1 247 54 54 ASP H H 8.524 0.02 1 248 54 54 ASP C C 178.291 0.20 1 249 54 54 ASP CA C 58.200 0.20 1 250 54 54 ASP CB C 40.000 0.20 1 251 54 54 ASP N N 121.483 0.20 1 252 55 55 LYS H H 7.580 0.02 1 253 55 55 LYS C C 179.054 0.20 1 254 55 55 LYS CA C 58.900 0.20 1 255 55 55 LYS CB C 32.200 0.20 1 256 55 55 LYS CE C 42.100 0.20 1 257 55 55 LYS N N 120.875 0.20 1 258 56 56 VAL H H 8.279 0.02 1 259 56 56 VAL C C 178.221 0.20 1 260 56 56 VAL CA C 67.000 0.20 1 261 56 56 VAL CB C 31.700 0.20 1 262 56 56 VAL N N 121.960 0.20 1 263 57 57 MET H H 8.467 0.02 1 264 57 57 MET C C 176.888 0.20 1 265 57 57 MET CA C 57.900 0.20 1 266 57 57 MET CB C 32.900 0.20 1 267 57 57 MET N N 118.815 0.20 1 268 58 58 GLU H H 8.073 0.02 1 269 58 58 GLU C C 178.510 0.20 1 270 58 58 GLU CA C 59.400 0.20 1 271 58 58 GLU CB C 29.800 0.20 1 272 58 58 GLU N N 117.894 0.20 1 273 59 59 THR H H 7.739 0.02 1 274 59 59 THR C C 174.778 0.20 1 275 59 59 THR CA C 65.600 0.20 1 276 59 59 THR CB C 69.600 0.20 1 277 59 59 THR N N 113.244 0.20 1 278 60 60 LEU H H 7.643 0.02 1 279 60 60 LEU C C 177.561 0.20 1 280 60 60 LEU CA C 55.600 0.20 1 281 60 60 LEU CB C 43.300 0.20 1 282 60 60 LEU N N 119.636 0.20 1 283 61 61 ASP H H 7.984 0.02 1 284 61 61 ASP C C 175.915 0.20 1 285 61 61 ASP CA C 54.600 0.20 1 286 61 61 ASP CB C 40.100 0.20 1 287 61 61 ASP N N 117.424 0.20 1 288 62 62 ASN H H 9.032 0.02 1 289 62 62 ASN C C 175.905 0.20 1 290 62 62 ASN CA C 54.900 0.20 1 291 62 62 ASN CB C 40.400 0.20 1 292 62 62 ASN N N 127.650 0.20 1 293 63 63 ASP H H 8.302 0.02 1 294 63 63 ASP C C 177.604 0.20 1 295 63 63 ASP CA C 53.400 0.20 1 296 63 63 ASP CB C 40.200 0.20 1 297 63 63 ASP N N 116.676 0.20 1 298 64 64 GLY H H 7.681 0.02 1 299 64 64 GLY C C 174.834 0.20 1 300 64 64 GLY CA C 47.700 0.20 1 301 64 64 GLY N N 109.334 0.20 1 302 65 65 ASP H H 8.386 0.02 1 303 65 65 ASP C C 177.010 0.20 1 304 65 65 ASP CA C 53.800 0.20 1 305 65 65 ASP CB C 40.300 0.20 1 306 65 65 ASP N N 120.960 0.20 1 307 66 66 GLY H H 10.212 0.02 1 308 66 66 GLY C C 172.343 0.20 1 309 66 66 GLY CA C 45.900 0.20 1 310 66 66 GLY N N 113.875 0.20 1 311 67 67 GLU H H 7.949 0.02 1 312 67 67 GLU C C 174.711 0.20 1 313 67 67 GLU CA C 55.200 0.20 1 314 67 67 GLU CB C 34.400 0.20 1 315 67 67 GLU N N 118.701 0.20 1 316 68 68 CYS H H 9.486 0.02 1 317 68 68 CYS C C 174.411 0.20 1 318 68 68 CYS CA C 57.000 0.20 1 319 68 68 CYS CB C 28.100 0.20 1 320 68 68 CYS N N 124.753 0.20 1 321 69 69 ASP H H 9.911 0.02 1 322 69 69 ASP C C 175.307 0.20 1 323 69 69 ASP CA C 53.300 0.20 1 324 69 69 ASP CB C 40.600 0.20 1 325 69 69 ASP N N 132.376 0.20 1 326 70 70 PHE H H 9.075 0.02 1 327 70 70 PHE C C 176.482 0.20 1 328 70 70 PHE CA C 62.900 0.20 1 329 70 70 PHE CB C 39.100 0.20 1 330 70 70 PHE N N 119.131 0.20 1 331 71 71 GLN H H 8.047 0.02 1 332 71 71 GLN C C 179.517 0.20 1 333 71 71 GLN CA C 60.100 0.20 1 334 71 71 GLN CB C 28.200 0.20 1 335 71 71 GLN N N 119.323 0.20 1 336 72 72 GLU H H 9.061 0.02 1 337 72 72 GLU C C 179.337 0.20 1 338 72 72 GLU CA C 58.900 0.20 1 339 72 72 GLU CB C 30.300 0.20 1 340 72 72 GLU N N 123.228 0.20 1 341 73 73 PHE H H 8.863 0.02 1 342 73 73 PHE C C 176.497 0.20 1 343 73 73 PHE CA C 60.800 0.20 1 344 73 73 PHE CB C 39.700 0.20 1 345 73 73 PHE N N 123.155 0.20 1 346 74 74 MET H H 8.217 0.02 1 347 74 74 MET C C 178.476 0.20 1 348 74 74 MET CA C 56.200 0.20 1 349 74 74 MET CB C 30.400 0.20 1 350 74 74 MET N N 119.622 0.20 1 351 75 75 ALA H H 7.490 0.02 1 352 75 75 ALA C C 180.129 0.20 1 353 75 75 ALA CA C 55.200 0.20 1 354 75 75 ALA N N 123.073 0.20 1 355 76 76 PHE H H 7.676 0.02 1 356 76 76 PHE C C 176.365 0.20 1 357 76 76 PHE CA C 59.800 0.20 1 358 76 76 PHE CB C 38.600 0.20 1 359 76 76 PHE N N 122.171 0.20 1 360 77 77 VAL H H 8.498 0.02 1 361 77 77 VAL C C 179.175 0.20 1 362 77 77 VAL CA C 66.800 0.20 1 363 77 77 VAL CB C 31.200 0.20 1 364 77 77 VAL N N 119.765 0.20 1 365 78 78 ALA H H 8.193 0.02 1 366 78 78 ALA C C 178.630 0.20 1 367 78 78 ALA CA C 56.100 0.20 1 368 78 78 ALA CB C 18.300 0.20 1 369 78 78 ALA N N 123.880 0.20 1 370 79 79 MET H H 7.883 0.02 1 371 79 79 MET C C 178.430 0.20 1 372 79 79 MET CA C 59.500 0.20 1 373 79 79 MET CB C 32.800 0.20 1 374 79 79 MET N N 120.537 0.20 1 375 80 80 VAL H H 8.299 0.02 1 376 80 80 VAL CA C 66.200 0.20 1 377 80 80 VAL N N 120.374 0.20 1 378 82 82 THR C C 175.144 0.20 1 379 82 82 THR CA C 65.800 0.20 1 380 83 83 ALA H H 7.587 0.02 1 381 83 83 ALA C C 178.574 0.20 1 382 83 83 ALA CA C 53.900 0.20 1 383 83 83 ALA CB C 19.000 0.20 1 384 83 83 ALA N N 123.244 0.20 1 385 84 84 CYS H H 7.788 0.02 1 386 84 84 CYS CA C 59.800 0.20 1 387 84 84 CYS CB C 27.900 0.20 1 388 84 84 CYS N N 116.910 0.20 1 389 86 86 GLU CA C 58.600 0.20 1 390 86 86 GLU CB C 29.400 0.20 1 391 87 87 PHE H H 7.838 0.02 1 392 87 87 PHE C C 175.597 0.20 1 393 87 87 PHE CA C 59.100 0.20 1 394 87 87 PHE CB C 39.400 0.20 1 395 87 87 PHE N N 118.550 0.20 1 396 88 88 PHE H H 7.718 0.02 1 397 88 88 PHE C C 175.241 0.20 1 398 88 88 PHE CA C 58.200 0.20 1 399 88 88 PHE CB C 39.700 0.20 1 400 88 88 PHE N N 118.438 0.20 1 401 89 89 GLU H H 7.959 0.02 1 402 89 89 GLU C C 175.437 0.20 1 403 89 89 GLU CA C 56.600 0.20 1 404 89 89 GLU CB C 30.300 0.20 1 405 89 89 GLU N N 121.366 0.20 1 406 90 90 HIS H H 8.116 0.02 1 407 90 90 HIS C C 173.652 0.20 1 408 90 90 HIS CA C 55.800 0.20 1 409 90 90 HIS CB C 30.100 0.20 1 410 90 90 HIS N N 120.349 0.20 1 411 91 91 GLU H H 8.235 0.02 1 412 91 91 GLU N N 127.965 0.20 1 stop_ save_