data_19522 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Complex Between BCL-xL and the p53 Core Domain determined with PRE restraints ; _BMRB_accession_number 19522 _BMRB_flat_file_name bmr19522.str _Entry_type original _Submission_date 2013-09-25 _Accession_date 2013-09-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the kinetically labile complex between the DNA binding domain of p53 and BCL-xL determined using paramagnetic relaxation enhancement and limited NOE constraints' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Viacava Follis' Ariele . . 2 Grace Christy R. . 3 Kriwacki Richard W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 273 "13C chemical shifts" 646 "15N chemical shifts" 209 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-28 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19520 'BCL-xL in its p53-bound conformation' 19521 'BCL-xL containing the alpha1-alpha2 disordered loop' stop_ _Original_release_date 2014-04-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The DNA Binding Domain is a Promiscuous Interaction Hub that Mediates the Nuclear and Cytoplasmic Functions of p53' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Viacava Follis' Ariele . . 2 Ou Li . . 3 Llambi Fabien . . 4 Green Douglas R. . 5 Kriwacki Richard W. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex Between BCL-xL and the p53 Core Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BCL-xL $BCL-xL p53 $p53 'ZINC ION' $entity_ZN 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_BCL-xL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BCL-xL _Molecular_mass 16553.609 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 212 _Mol_residue_sequence ; GHSMSQSNRELVVDFLSYKL SQKGYSWSQFSDVEENRTEA PEGTESEMETPSAINGNPSW HLADSPAVNGATGHSSSLDA REVIPMAAVKQALREAGDEF ELRYRRAFSDLTSQLHITPG TAYQSFEQVVNELFRDGVNW GRIVAFFSFGGALCVESVDK EMQVLVSRIAAWMATYLNDH LEPWIQENGGWDTFVELYGN NAAAESRKGNER ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 SER 4 MET 5 SER 6 GLN 7 SER 8 ASN 9 ARG 10 GLU 11 LEU 12 VAL 13 VAL 14 ASP 15 PHE 16 LEU 17 SER 18 TYR 19 LYS 20 LEU 21 SER 22 GLN 23 LYS 24 GLY 25 TYR 26 SER 27 TRP 28 SER 29 GLN 30 PHE 31 SER 32 ASP 33 VAL 34 GLU 35 GLU 36 ASN 37 ARG 38 THR 39 GLU 40 ALA 41 PRO 42 GLU 43 GLY 44 THR 45 GLU 46 SER 47 GLU 48 MET 49 GLU 50 THR 51 PRO 52 SER 53 ALA 54 ILE 55 ASN 56 GLY 57 ASN 58 PRO 59 SER 60 TRP 61 HIS 62 LEU 63 ALA 64 ASP 65 SER 66 PRO 67 ALA 68 VAL 69 ASN 70 GLY 71 ALA 72 THR 73 GLY 74 HIS 75 SER 76 SER 77 SER 78 LEU 79 ASP 80 ALA 81 ARG 82 GLU 83 VAL 84 ILE 85 PRO 86 MET 87 ALA 88 ALA 89 VAL 90 LYS 91 GLN 92 ALA 93 LEU 94 ARG 95 GLU 96 ALA 97 GLY 98 ASP 99 GLU 100 PHE 101 GLU 102 LEU 103 ARG 104 TYR 105 ARG 106 ARG 107 ALA 108 PHE 109 SER 110 ASP 111 LEU 112 THR 113 SER 114 GLN 115 LEU 116 HIS 117 ILE 118 THR 119 PRO 120 GLY 121 THR 122 ALA 123 TYR 124 GLN 125 SER 126 PHE 127 GLU 128 GLN 129 VAL 130 VAL 131 ASN 132 GLU 133 LEU 134 PHE 135 ARG 136 ASP 137 GLY 138 VAL 139 ASN 140 TRP 141 GLY 142 ARG 143 ILE 144 VAL 145 ALA 146 PHE 147 PHE 148 SER 149 PHE 150 GLY 151 GLY 152 ALA 153 LEU 154 CYS 155 VAL 156 GLU 157 SER 158 VAL 159 ASP 160 LYS 161 GLU 162 MET 163 GLN 164 VAL 165 LEU 166 VAL 167 SER 168 ARG 169 ILE 170 ALA 171 ALA 172 TRP 173 MET 174 ALA 175 THR 176 TYR 177 LEU 178 ASN 179 ASP 180 HIS 181 LEU 182 GLU 183 PRO 184 TRP 185 ILE 186 GLN 187 GLU 188 ASN 189 GLY 190 GLY 191 TRP 192 ASP 193 THR 194 PHE 195 VAL 196 GLU 197 LEU 198 TYR 199 GLY 200 ASN 201 ASN 202 ALA 203 ALA 204 ALA 205 GLU 206 SER 207 ARG 208 LYS 209 GLY 210 GLN 211 GLU 212 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 19520 BCL-xL 100.00 212 100.00 100.00 1.36e-154 BMRB 19521 BCL-xL 100.00 212 100.00 100.00 1.36e-154 PDB 1AF3 "Rat Bcl-Xl An Apoptosis Inhibitory Protein" 92.45 196 97.45 98.47 7.40e-138 PDB 1BXL "Structure Of Bcl-XlBAK PEPTIDE COMPLEX, NMR, MINIMIZED Average Structure" 99.06 221 99.52 100.00 4.82e-152 PDB 1LXL "Nmr Structure Of Bcl-Xl, An Inhibitor Of Programmed Cell Death, Minimized Average Structure" 99.06 221 99.52 100.00 4.82e-152 PDB 1MAZ "X-Ray Structure Of Bcl-Xl, An Inhibitor Of Programmed Cell D" 99.06 221 99.52 100.00 4.82e-152 PDB 1PQ0 "Crystal Structure Of Mouse Bcl-Xl" 92.45 196 97.45 98.98 2.20e-138 PDB 1PQ1 "Crystal Structure Of Bcl-XlBIM" 92.45 196 97.45 98.98 2.20e-138 PDB 1R2D "Structure Of Human Bcl-Xl At 1.95 Angstroms" 98.58 218 100.00 100.00 1.32e-151 PDB 1R2E "Human Bcl-Xl Containing A Glu To Leu Mutation At Position 92" 98.58 218 99.52 99.52 1.50e-150 PDB 1R2G "Human Bcl-Xl Containing A Phe To Trp Mutation At Position 97" 98.58 218 99.52 100.00 1.42e-150 PDB 1R2H "Human Bcl-Xl Containing An Ala To Leu Mutation At Position 142" 98.58 218 99.52 99.52 7.60e-151 PDB 1R2I "Human Bcl-Xl Containing A Phe To Leu Mutation At Position 146" 98.58 218 99.52 99.52 7.86e-151 PDB 2B48 "Bcl-Xl 3d Domain Swapped Dimer" 98.58 218 100.00 100.00 1.32e-151 PDB 2BZW "The Crystal Structure Of Bcl-xl In Complex With Full-length Bad" 98.58 211 97.61 99.04 5.89e-148 PDB 2ME8 "Solution Structure Of Bcl-xl In Its P53-bound Conformation Determined With Selective Isotope Labelling Of I,l,v Sidechains" 100.00 212 100.00 100.00 1.36e-154 PDB 2ME9 "Solution Structure Of Bcl-xl Containing The Alpha1-alpha2 Disordered Loop Determined With Selective Isotope Labelling Of I,l,v " 100.00 212 100.00 100.00 1.36e-154 PDB 2MEJ "Solution Structure Of The Complex Between Bcl-xl And The P53 Core Domain Determined With Pre Restraints" 94.81 201 100.00 100.00 2.61e-146 PDB 3CVA "Human Bcl-Xl Containing A Trp To Ala Mutation At Position 137" 98.58 219 99.52 99.52 3.23e-150 PDB 3IHC "Crystal Structure Of Mouse Bcl-xl (wt) At Ph 5.0" 92.45 196 97.45 98.98 2.20e-138 PDB 3IHD "Crystal Structure Of Mouse Bcl-xl Mutant (y101a) At Ph 5.0" 92.45 197 96.94 98.47 5.93e-137 PDB 3IHE "Crystal Structure Of Mouse Bcl-xl Mutant (f105a) At Ph 6.0" 92.45 196 96.94 98.47 4.31e-137 PDB 3IHF "Crystal Structure Of Mouse Bcl-xl Mutant (r139a) At Ph 5.0" 92.45 196 96.94 98.47 2.52e-137 PDB 3IIG "Crystal Structure Of Mouse Bcl-xl Mutant (f105a) At Ph 5.0" 92.45 196 96.94 98.47 4.31e-137 PDB 3IIH "Crystal Structure Of Mouse Bcl-xl (wt) At Ph 6.0" 92.45 196 97.45 98.98 2.20e-138 PDB 3ILB "Crystal Structure Of Mouse Bcl-xl Mutant (r139a) At Ph 6.0" 92.45 196 96.94 98.47 2.52e-137 PDB 3ILC "Crystal Structure Of Mouse Bcl-Xl Mutant (Y101a) At Ph 6.0" 92.45 197 96.94 98.47 5.93e-137 PDB 4HNJ "Crystallographic Structure Of Bcl-xl Domain-swapped Dimer In Complex With Puma Bh3 Peptide At 2.9a Resolution" 100.00 212 99.06 99.06 1.79e-152 DBJ BAB71819 "Bcl-xL [Canis lupus familiaris]" 98.58 233 100.00 100.00 1.39e-151 DBJ BAB85856 "bcl-xl [Felis catus]" 98.58 233 99.52 100.00 5.77e-151 DBJ BAE27189 "unnamed protein product [Mus musculus]" 98.58 233 97.61 99.04 1.30e-147 DBJ BAE42906 "unnamed protein product [Mus musculus]" 98.58 233 97.13 99.04 3.60e-147 DBJ BAE73044 "hypothetical protein [Macaca fascicularis]" 77.83 189 99.39 99.39 9.81e-117 EMBL CAA04597 "unnamed protein product [Sus scrofa]" 98.58 233 98.09 99.04 3.52e-149 EMBL CAA57886 "bcl-x [Rattus norvegicus]" 98.58 233 97.13 98.56 2.18e-146 EMBL CAA58557 "bcl-x [Mus musculus]" 98.58 233 97.61 99.04 1.30e-147 EMBL CAA80661 "bcl-xL [Homo sapiens]" 98.58 233 99.52 99.52 7.26e-151 EMBL CAI56777 "hypothetical protein [Homo sapiens]" 98.58 233 99.52 99.52 5.06e-151 GB AAA51039 "Bcl-xL [Mus musculus]" 98.58 233 97.61 99.04 1.30e-147 GB AAA82173 "bcl-x long [Mus musculus]" 98.58 233 97.61 99.04 1.30e-147 GB AAA82174 "bcl-x transmembrane deleted [Mus musculus]" 91.04 214 97.41 98.96 3.76e-135 GB AAB17352 "Bcl-xbeta [Rattus norvegicus]" 88.68 232 97.87 98.40 5.75e-131 GB AAB17353 "Bcl-xalpha [Rattus norvegicus]" 98.58 233 97.61 98.56 5.16e-147 REF NP_001003072 "bcl-2-like protein 1 [Canis lupus familiaris]" 98.58 233 100.00 100.00 1.39e-151 REF NP_001009226 "bcl-2-like protein 1 [Ovis aries]" 98.58 233 98.56 99.04 1.87e-149 REF NP_001009228 "bcl-2-like protein 1 [Felis catus]" 98.58 233 99.52 100.00 5.77e-151 REF NP_001028842 "bcl-2-like protein 1 isoform 2 [Rattus norvegicus]" 98.58 233 97.61 98.56 5.16e-147 REF NP_001028844 "bcl-2-like protein 1 isoform 1 [Rattus norvegicus]" 88.68 284 97.87 98.40 3.14e-130 SP O77737 "RecName: Full=Bcl-2-like protein 1; Short=Bcl2-L-1; AltName: Full=Apoptosis regulator Bcl-X" 98.58 233 98.09 99.04 3.52e-149 SP P53563 "RecName: Full=Bcl-2-like protein 1; Short=Bcl2-L-1; AltName: Full=Apoptosis regulator Bcl-X" 98.58 233 97.61 98.56 5.16e-147 SP Q07817 "RecName: Full=Bcl-2-like protein 1; Short=Bcl2-L-1; AltName: Full=Apoptosis regulator Bcl-X" 98.58 233 100.00 100.00 1.39e-151 SP Q64373 "RecName: Full=Bcl-2-like protein 1; Short=Bcl2-L-1; AltName: Full=Apoptosis regulator Bcl-X" 98.58 233 97.61 99.04 1.30e-147 TPG DAA23121 "TPA: BCL2-like 1 [Bos taurus]" 98.58 233 97.61 98.09 1.79e-147 stop_ save_ save_p53 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p53 _Molecular_mass 22016.141 _Mol_thiol_state . _Details . _Residue_count 214 _Mol_residue_sequence ; GHSTYQGSYGFRLGFLHSGT AKSVTCTYSPALNKMFCQLA KTCPVQLWVDSTPPPGTRVR AMAIYKQSQHMTEVVRRCPH HERCSDSDGLAPPQHLIRVE GNLRVEYLDDRNTFRHSVVV PYEPPEVGSDCTTIHYNYMC NSSCMGGMNRRPILTIITLE DSSGNLLGRNSFEVRVCACP GRDRRTEEENLRKKGEPHHE LPPGSTKRALSNNT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 SER 4 THR 5 TYR 6 GLN 7 GLY 8 SER 9 TYR 10 GLY 11 PHE 12 ARG 13 LEU 14 GLY 15 PHE 16 LEU 17 HIS 18 SER 19 GLY 20 THR 21 ALA 22 LYS 23 SER 24 VAL 25 THR 26 CYS 27 THR 28 TYR 29 SER 30 PRO 31 ALA 32 LEU 33 ASN 34 LYS 35 MET 36 PHE 37 CYS 38 GLN 39 LEU 40 ALA 41 LYS 42 THR 43 CYS 44 PRO 45 VAL 46 GLN 47 LEU 48 TRP 49 VAL 50 ASP 51 SER 52 THR 53 PRO 54 PRO 55 PRO 56 GLY 57 THR 58 ARG 59 VAL 60 ARG 61 ALA 62 MET 63 ALA 64 ILE 65 TYR 66 LYS 67 GLN 68 SER 69 GLN 70 HIS 71 MET 72 THR 73 GLU 74 VAL 75 VAL 76 ARG 77 ARG 78 CYS 79 PRO 80 HIS 81 HIS 82 GLU 83 ARG 84 CYS 85 SER 86 ASP 87 SER 88 ASP 89 GLY 90 LEU 91 ALA 92 PRO 93 PRO 94 GLN 95 HIS 96 LEU 97 ILE 98 ARG 99 VAL 100 GLU 101 GLY 102 ASN 103 LEU 104 ARG 105 VAL 106 GLU 107 TYR 108 LEU 109 ASP 110 ASP 111 ARG 112 ASN 113 THR 114 PHE 115 ARG 116 HIS 117 SER 118 VAL 119 VAL 120 VAL 121 PRO 122 TYR 123 GLU 124 PRO 125 PRO 126 GLU 127 VAL 128 GLY 129 SER 130 ASP 131 CYS 132 THR 133 THR 134 ILE 135 HIS 136 TYR 137 ASN 138 TYR 139 MET 140 CYS 141 ASN 142 SER 143 SER 144 CYS 145 MET 146 GLY 147 GLY 148 MET 149 ASN 150 ARG 151 ARG 152 PRO 153 ILE 154 LEU 155 THR 156 ILE 157 ILE 158 THR 159 LEU 160 GLU 161 ASP 162 SER 163 SER 164 GLY 165 ASN 166 LEU 167 LEU 168 GLY 169 ARG 170 ASN 171 SER 172 PHE 173 GLU 174 VAL 175 ARG 176 VAL 177 CYS 178 ALA 179 CYS 180 PRO 181 GLY 182 ARG 183 ASP 184 ARG 185 ARG 186 THR 187 GLU 188 GLU 189 GLU 190 ASN 191 LEU 192 ARG 193 LYS 194 LYS 195 GLY 196 GLU 197 PRO 198 HIS 199 HIS 200 GLU 201 LEU 202 PRO 203 PRO 204 GLY 205 SER 206 THR 207 LYS 208 ARG 209 ALA 210 LEU 211 SER 212 ASN 213 ASN 214 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB BAC16799 P53 . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BCL-xL . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $BCL-xL 'recombinant technology' . Escherichia coli BL21 DE3 pET28 $p53 'recombinant technology' . Escherichia coli BL21 DE3 pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_p53_assignment _Saveframe_category sample _Sample_type solution _Details '10 mM Na phosphate; 40 mM NaCl; 5 mM DTT; 0.01% NaN3; pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p53 0.6 mM '[U-98% 13C; U-98% 15N; U-98% 2H]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 40 mM 'natural abundance' DTT 5 mM 'natural abundance' NaN3 0.01 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_labeled_p53_BCL-xL _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p53 0.6 mM '[U-98% 13C; U-98% 15N; U-98% 2H]' $BCL-xL 0.65 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_151MTSL_BCL-xL_ox _Saveframe_category sample _Sample_type solution _Details 'Without DTT: oxidized MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p53 0.1 mM '[U-98% 15N; U-98% 2H]' $BCL-xL 0.1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_151MTSL_BCL-xL_red _Saveframe_category sample _Sample_type solution _Details '10 mM DTT: reduced MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p53 0.1 mM '[U-98% 15N; U-98% 2H]' $BCL-xL 0.1 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_122MTSL_BCL-xL_ox _Saveframe_category sample _Sample_type solution _Details 'Without DTT: oxydized MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p53 0.1 mM '[U-98% 15N; U-98% 2H]' $BCL-xL 0.1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_122MTSL_BCL-xL_red _Saveframe_category sample _Sample_type solution _Details '10 mM DTT: reduced MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p53 0.1 mM '[U-98% 15N; U-98% 2H]' $BCL-xL 0.1 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_2MTSL_BCL-xL_ox _Saveframe_category sample _Sample_type solution _Details 'Withoud DTT: oxidized MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p53 0.1 mM '[U-98% 15N; U-98% 2H]' $BCL-xL 0.1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_2MTSL_BCL-xL_red _Saveframe_category sample _Sample_type solution _Details '10 mM DTT: reduced MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $p53 0.1 mM '[U-98% 15N; U-98% 2H]' $BCL-xL 0.1 mM 'natural abundance' DTT 10 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_BCL-xL_Co_p53 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BCL-xL 0.1 mM '[U-98% 15N; U-98% 2H]' $p53 0.1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_BCL-xL_Zn_p53 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BCL-xL 0.1 mM '[U-98% 15N; U-98% 2H]' $p53 0.1 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller, R.L.J.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address 'Bonvin, A.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $p53_assignment save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $labeled_p53_BCL-xL save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $151MTSL_BCL-xL_ox save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $151MTSL_BCL-xL_red save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $122MTSL_BCL-xL_ox save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $122MTSL_BCL-xL_ox save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $2MTSL_BCL-xL_ox save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $2MTSL_BCL-xL_red save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $BCL-xL_Co_p53 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $BCL-xL_Zn_p53 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $labeled_p53_BCL-xL save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $p53_assignment save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $p53_assignment save_ save_3D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $p53_assignment save_ save_3D_HN(CO)CA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $p53_assignment save_ save_2D_1H-13C_HSQC_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $p53_assignment save_ save_3D_HCCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $p53_assignment save_ save_3D_1H-13C_NOESY_aliphatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $p53_assignment save_ save_2D_1H-13C_HSQC_aliphatic_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $labeled_p53_BCL-xL save_ save_2D_CBCACO_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBCACO' _Sample_label $BCL-xL_Co_p53 save_ save_2D_CBCACO_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CBCACO' _Sample_label $BCL-xL_Zn_p53 save_ save_2D_1H-13C_HSQC_aliphatic_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $BCL-xL_Co_p53 save_ save_2D_1H-13C_HSQC_aliphatic_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $BCL-xL_Zn_p53 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' 0.05 . M pH 7.0 0.1 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 DSS C 13 'methyl protons' ppm 0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' . 0.25145 DSS H 1 'methyl protons' ppm 0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' . 1 DSS N 15 'methyl protons' ppm 0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' . 0.10133 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 '3D HNCA' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $p53_assignment stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BCL-xL _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 2 2 HIS H H 7.419 0.020 1 2 2 2 HIS CA C 56.562 0.3 1 3 2 2 HIS CB C 38.023 0.3 1 4 2 2 HIS N N 117.497 0.3 1 5 4 4 MET H H 8.115 0.020 1 6 4 4 MET C C 176.438 0.3 1 7 4 4 MET CA C 55.341 0.3 1 8 4 4 MET CB C 29.313 0.3 1 9 4 4 MET N N 119.344 0.3 1 10 5 5 SER H H 8.224 0.020 1 11 5 5 SER C C 174.320 0.3 1 12 5 5 SER CA C 57.898 0.3 1 13 5 5 SER CB C 62.533 0.3 1 14 5 5 SER N N 116.171 0.3 1 15 6 6 GLN H H 8.337 0.020 1 16 6 6 GLN C C 176.418 0.3 1 17 6 6 GLN CA C 55.900 0.3 1 18 6 6 GLN CB C 28.810 0.3 1 19 6 6 GLN N N 122.369 0.3 1 20 7 7 SER H H 8.221 0.020 1 21 7 7 SER C C 175.859 0.3 1 22 7 7 SER CA C 56.260 0.3 1 23 7 7 SER CB C 61.916 0.3 1 24 7 7 SER N N 116.584 0.3 1 25 8 8 ASN H H 8.375 0.020 1 26 8 8 ASN C C 177.259 0.3 1 27 8 8 ASN CA C 53.207 0.3 1 28 8 8 ASN CB C 36.664 0.3 1 29 8 8 ASN N N 119.373 0.3 1 30 9 9 ARG H H 7.815 0.020 1 31 9 9 ARG C C 176.977 0.3 1 32 9 9 ARG CA C 58.006 0.3 1 33 9 9 ARG CB C 31.310 0.3 1 34 9 9 ARG N N 119.039 0.3 1 35 10 10 GLU H H 7.949 0.020 1 36 10 10 GLU C C 179.475 0.3 1 37 10 10 GLU CA C 55.497 0.3 1 38 10 10 GLU CB C 28.993 0.3 1 39 10 10 GLU N N 117.158 0.3 1 40 11 11 LEU H H 7.807 0.020 1 41 11 11 LEU HD1 H 0.173 0.020 1 42 11 11 LEU HD2 H -0.156 0.020 1 43 11 11 LEU C C 178.096 0.3 1 44 11 11 LEU CA C 57.201 0.3 1 45 11 11 LEU CB C 39.918 0.3 1 46 11 11 LEU CD1 C 23.055 0.3 1 47 11 11 LEU CD2 C 23.669 0.3 1 48 11 11 LEU N N 119.880 0.3 1 49 12 12 VAL H H 7.690 0.020 1 50 12 12 VAL HG1 H 1.041 0.020 1 51 12 12 VAL HG2 H 1.162 0.020 1 52 12 12 VAL C C 176.377 0.3 1 53 12 12 VAL CA C 67.088 0.3 1 54 12 12 VAL CB C 30.968 0.3 1 55 12 12 VAL CG1 C 23.364 0.3 1 56 12 12 VAL CG2 C 22.237 0.3 1 57 12 12 VAL N N 117.702 0.3 1 58 13 13 VAL H H 8.225 0.020 1 59 13 13 VAL HG1 H 0.875 0.020 1 60 13 13 VAL HG2 H 0.854 0.020 1 61 13 13 VAL C C 178.416 0.3 1 62 13 13 VAL CA C 65.912 0.3 1 63 13 13 VAL CB C 28.593 0.3 1 64 13 13 VAL CG1 C 19.916 0.3 1 65 13 13 VAL CG2 C 19.998 0.3 1 66 13 13 VAL N N 116.258 0.3 1 67 14 14 ASP H H 7.967 0.020 1 68 14 14 ASP C C 177.040 0.3 1 69 14 14 ASP CA C 57.978 0.3 1 70 14 14 ASP CB C 42.258 0.3 1 71 14 14 ASP N N 120.362 0.3 1 72 15 15 PHE H H 8.308 0.020 1 73 15 15 PHE C C 177.876 0.3 1 74 15 15 PHE CA C 62.475 0.3 1 75 15 15 PHE CB C 38.582 0.3 1 76 15 15 PHE N N 119.747 0.3 1 77 16 16 LEU H H 8.718 0.020 1 78 16 16 LEU HD1 H 0.868 0.020 1 79 16 16 LEU HD2 H 0.845 0.020 1 80 16 16 LEU C C 175.618 0.3 1 81 16 16 LEU CA C 57.578 0.3 1 82 16 16 LEU CB C 40.340 0.3 1 83 16 16 LEU CD1 C 21.357 0.3 1 84 16 16 LEU CD2 C 24.704 0.3 1 85 16 16 LEU N N 116.203 0.3 1 86 17 17 SER H H 8.338 0.020 1 87 17 17 SER C C 176.980 0.3 1 88 17 17 SER CA C 62.150 0.3 1 89 17 17 SER CB C 60.854 0.3 1 90 17 17 SER N N 113.607 0.3 1 91 18 18 TYR H H 8.228 0.020 1 92 18 18 TYR C C 177.996 0.3 1 93 18 18 TYR CA C 59.279 0.3 1 94 18 18 TYR CB C 36.345 0.3 1 95 18 18 TYR N N 124.591 0.3 1 96 19 19 LYS H H 8.230 0.020 1 97 19 19 LYS C C 179.841 0.3 1 98 19 19 LYS CA C 56.083 0.3 1 99 19 19 LYS CB C 28.650 0.3 1 100 19 19 LYS N N 119.761 0.3 1 101 20 20 LEU H H 8.534 0.020 1 102 20 20 LEU HD1 H 0.756 0.020 1 103 20 20 LEU HD2 H 0.706 0.020 1 104 20 20 LEU C C 179.654 0.3 1 105 20 20 LEU CA C 57.978 0.3 1 106 20 20 LEU CB C 39.438 0.3 1 107 20 20 LEU CD1 C 25.656 0.3 1 108 20 20 LEU CD2 C 25.702 0.3 1 109 20 20 LEU N N 118.077 0.3 1 110 21 21 SER H H 8.239 0.020 1 111 21 21 SER C C 178.204 0.3 1 112 21 21 SER CA C 60.375 0.3 1 113 21 21 SER CB C 61.836 0.3 1 114 21 21 SER N N 117.073 0.3 1 115 22 22 GLN H H 7.632 0.020 1 116 22 22 GLN C C 176.997 0.3 1 117 22 22 GLN CA C 57.578 0.3 1 118 22 22 GLN CB C 27.132 0.3 1 119 22 22 GLN N N 122.767 0.3 1 120 23 23 LYS H H 7.167 0.020 1 121 23 23 LYS C C 175.419 0.3 1 122 23 23 LYS CA C 52.943 0.3 1 123 23 23 LYS CB C 31.048 0.3 1 124 23 23 LYS N N 116.016 0.3 1 125 24 24 GLY H H 7.504 0.020 1 126 24 24 GLY C C 173.680 0.3 1 127 24 24 GLY CA C 44.313 0.3 1 128 24 24 GLY N N 105.329 0.3 1 129 25 25 TYR H H 7.817 0.020 1 130 25 25 TYR C C 174.779 0.3 1 131 25 25 TYR CA C 57.761 0.3 1 132 25 25 TYR CB C 39.301 0.3 1 133 25 25 TYR N N 119.528 0.3 1 134 26 26 SER H H 8.475 0.020 1 135 26 26 SER C C 173.860 0.3 1 136 26 26 SER CA C 56.083 0.3 1 137 26 26 SER CB C 63.275 0.3 1 138 26 26 SER N N 115.815 0.3 1 139 27 27 TRP H H 8.720 0.020 1 140 27 27 TRP HE1 H 10.165 0.020 1 141 27 27 TRP C C 174.141 0.3 1 142 27 27 TRP CA C 58.400 0.3 1 143 27 27 TRP CB C 29.210 0.3 1 144 27 27 TRP N N 126.476 0.3 1 145 27 27 TRP NE1 N 128.423 0.3 1 146 28 28 SER H H 8.034 0.020 1 147 28 28 SER C C 172.859 0.3 1 148 28 28 SER CA C 66.186 0.3 1 149 28 28 SER CB C 61.996 0.3 1 150 28 28 SER N N 114.011 0.3 1 151 29 29 GLN H H 7.323 0.020 1 152 29 29 GLN C C 177.250 0.3 1 153 29 29 GLN CA C 55.170 0.3 1 154 29 29 GLN CB C 28.339 0.3 1 155 29 29 GLN N N 120.138 0.3 1 156 30 30 PHE H H 6.778 0.020 1 157 30 30 PHE C C 176.814 0.3 1 158 30 30 PHE CA C 56.163 0.3 1 159 30 30 PHE CB C 37.840 0.3 1 160 30 30 PHE N N 113.775 0.3 1 161 31 31 SER H H 7.530 0.020 1 162 31 31 SER C C 173.487 0.3 1 163 31 31 SER CA C 57.841 0.3 1 164 31 31 SER CB C 63.275 0.3 1 165 31 31 SER N N 113.941 0.3 1 166 32 32 ASP H H 8.223 0.020 1 167 32 32 ASP C C 175.938 0.3 1 168 32 32 ASP CA C 53.446 0.3 1 169 32 32 ASP CB C 39.701 0.3 1 170 32 32 ASP N N 122.131 0.3 1 171 33 33 VAL H H 7.813 0.020 1 172 33 33 VAL HG1 H 0.833 0.020 1 173 33 33 VAL HG2 H 0.844 0.020 1 174 33 33 VAL C C 176.001 0.3 1 175 33 33 VAL CA C 61.574 0.3 1 176 33 33 VAL CB C 31.310 0.3 1 177 33 33 VAL CG1 C 19.971 0.3 1 178 33 33 VAL CG2 C 20.651 0.3 1 179 33 33 VAL N N 118.703 0.3 1 180 34 34 GLU H H 8.295 0.020 1 181 34 34 GLU C C 176.340 0.3 1 182 34 34 GLU CA C 55.523 0.3 1 183 34 34 GLU CB C 28.993 0.3 1 184 34 34 GLU N N 123.764 0.3 1 185 35 35 GLU H H 8.017 0.020 1 186 35 35 GLU C C 175.838 0.3 1 187 35 35 GLU CA C 56.163 0.3 1 188 35 35 GLU CB C 28.913 0.3 1 189 35 35 GLU N N 121.359 0.3 1 190 36 36 ASN H H 8.355 0.020 1 191 36 36 ASN C C 174.719 0.3 1 192 36 36 ASN CA C 52.704 0.3 1 193 36 36 ASN CB C 37.680 0.3 1 194 36 36 ASN N N 119.106 0.3 1 195 37 37 ARG H H 8.202 0.020 1 196 37 37 ARG C C 176.158 0.3 1 197 37 37 ARG CA C 55.261 0.3 1 198 37 37 ARG CB C 29.290 0.3 1 199 37 37 ARG N N 121.744 0.3 1 200 38 38 THR H H 8.165 0.020 1 201 38 38 THR C C 174.120 0.3 1 202 38 38 THR CA C 61.254 0.3 1 203 38 38 THR CB C 68.686 0.3 1 204 38 38 THR N N 115.798 0.3 1 205 39 39 GLU H H 8.286 0.020 1 206 39 39 GLU C C 175.359 0.3 1 207 39 39 GLU CA C 55.341 0.3 1 208 39 39 GLU CB C 29.050 0.3 1 209 39 39 GLU N N 123.018 0.3 1 210 40 40 ALA H H 8.266 0.020 1 211 40 40 ALA CA C 49.587 0.3 1 212 40 40 ALA CB C 16.824 0.3 1 213 40 40 ALA N N 126.206 0.3 1 214 42 42 GLU H H 8.449 0.020 1 215 42 42 GLU C C 176.857 0.3 1 216 42 42 GLU CA C 56.322 0.3 1 217 42 42 GLU CB C 29.233 0.3 1 218 42 42 GLU N N 121.227 0.3 1 219 43 43 GLY H H 8.404 0.020 1 220 43 43 GLY C C 174.180 0.3 1 221 43 43 GLY CA C 44.496 0.3 1 222 43 43 GLY N N 110.018 0.3 1 223 44 44 THR H H 7.960 0.020 1 224 44 44 THR C C 174.599 0.3 1 225 44 44 THR CA C 61.174 0.3 1 226 44 44 THR CB C 68.766 0.3 1 227 44 44 THR N N 113.043 0.3 1 228 45 45 GLU H H 8.520 0.020 1 229 45 45 GLU C C 177.119 0.3 1 230 45 45 GLU CA C 56.915 0.3 1 231 45 45 GLU CB C 28.571 0.3 1 232 45 45 GLU N N 122.967 0.3 1 233 46 46 SER H H 8.044 0.020 1 234 46 46 SER C C 176.105 0.3 1 235 46 46 SER CA C 58.240 0.3 1 236 46 46 SER CB C 62.236 0.3 1 237 46 46 SER N N 115.037 0.3 1 238 47 47 GLU H H 8.455 0.020 1 239 47 47 GLU C C 177.319 0.3 1 240 47 47 GLU CA C 56.882 0.3 1 241 47 47 GLU CB C 27.155 0.3 1 242 47 47 GLU N N 122.848 0.3 1 243 48 48 MET H H 8.112 0.020 1 244 48 48 MET C C 176.280 0.3 1 245 48 48 MET CA C 55.204 0.3 1 246 48 48 MET CB C 28.993 0.3 1 247 48 48 MET N N 119.852 0.3 1 248 49 49 GLU H H 8.313 0.020 1 249 49 49 GLU C C 175.978 0.3 1 250 49 49 GLU CA C 55.843 0.3 1 251 49 49 GLU CB C 28.970 0.3 1 252 49 49 GLU N N 121.577 0.3 1 253 50 50 THR H H 8.150 0.020 1 254 50 50 THR CA C 58.959 0.3 1 255 50 50 THR CB C 68.606 0.3 1 256 50 50 THR N N 117.663 0.3 1 257 52 52 SER H H 8.273 0.020 1 258 52 52 SER C C 174.200 0.3 1 259 52 52 SER CA C 57.818 0.3 1 260 52 52 SER CB C 62.613 0.3 1 261 52 52 SER N N 115.578 0.3 1 262 53 53 ALA H H 8.198 0.020 1 263 53 53 ALA C C 177.676 0.3 1 264 53 53 ALA CA C 51.665 0.3 1 265 53 53 ALA CB C 17.783 0.3 1 266 53 53 ALA N N 125.481 0.3 1 267 54 54 ILE H H 7.934 0.020 1 268 54 54 ILE HD1 H 0.808 0.020 1 269 54 54 ILE C C 174.277 0.3 1 270 54 54 ILE CA C 61.494 0.3 1 271 54 54 ILE CB C 37.304 0.3 1 272 54 54 ILE CD1 C 12.363 0.3 1 273 54 54 ILE N N 118.586 0.3 1 274 55 55 ASN H H 8.340 0.020 1 275 55 55 ASN C C 175.159 0.3 1 276 55 55 ASN CA C 52.646 0.3 1 277 55 55 ASN CB C 37.783 0.3 1 278 55 55 ASN N N 121.388 0.3 1 279 56 56 GLY H H 8.135 0.020 1 280 56 56 GLY C C 173.083 0.3 1 281 56 56 GLY CA C 44.393 0.3 1 282 56 56 GLY N N 108.575 0.3 1 283 57 57 ASN H H 8.023 0.020 1 284 57 57 ASN CA C 58.115 0.3 1 285 57 57 ASN CB C 37.828 0.3 1 286 57 57 ASN N N 118.964 0.3 1 287 59 59 SER H H 8.196 0.020 1 288 59 59 SER C C 174.182 0.3 1 289 59 59 SER CA C 58.217 0.3 1 290 59 59 SER CB C 62.133 0.3 1 291 59 59 SER N N 114.720 0.3 1 292 60 60 TRP H H 7.739 0.020 1 293 60 60 TRP HE1 H 10.044 0.020 1 294 60 60 TRP C C 177.557 0.3 1 295 60 60 TRP CA C 56.482 0.3 1 296 60 60 TRP CB C 28.274 0.3 1 297 60 60 TRP N N 121.715 0.3 1 298 60 60 TRP NE1 N 129.191 0.3 1 299 61 61 HIS H H 7.861 0.020 1 300 61 61 HIS C C 177.557 0.3 1 301 61 61 HIS CA C 56.379 0.3 1 302 61 61 HIS CB C 30.032 0.3 1 303 61 61 HIS N N 126.423 0.3 1 304 62 62 LEU H H 7.807 0.020 1 305 62 62 LEU HD1 H 0.774 0.020 1 306 62 62 LEU C C 176.717 0.3 1 307 62 62 LEU CA C 53.982 0.3 1 308 62 62 LEU CB C 40.477 0.3 1 309 62 62 LEU CD1 C 23.127 0.3 1 310 62 62 LEU N N 122.945 0.3 1 311 63 63 ALA H H 8.086 0.020 1 312 63 63 ALA C C 179.954 0.3 1 313 63 63 ALA CA C 51.448 0.3 1 314 63 63 ALA CB C 17.383 0.3 1 315 63 63 ALA N N 123.850 0.3 1 316 64 64 ASP H H 8.100 0.020 1 317 64 64 ASP C C 175.601 0.3 1 318 64 64 ASP CA C 53.366 0.3 1 319 64 64 ASP CB C 39.941 0.3 1 320 64 64 ASP N N 118.641 0.3 1 321 65 65 SER H H 7.990 0.020 1 322 65 65 SER CA C 55.443 0.3 1 323 65 65 SER CB C 62.396 0.3 1 324 65 65 SER N N 116.272 0.3 1 325 67 67 ALA H H 8.169 0.020 1 326 67 67 ALA C C 175.914 0.3 1 327 67 67 ALA CA C 51.528 0.3 1 328 67 67 ALA CB C 17.566 0.3 1 329 67 67 ALA N N 123.345 0.3 1 330 68 68 VAL H H 7.909 0.020 1 331 68 68 VAL HG1 H 0.857 0.020 1 332 68 68 VAL CA C 61.037 0.3 1 333 68 68 VAL CB C 31.310 0.3 1 334 68 68 VAL CG1 C 20.825 0.3 1 335 68 68 VAL N N 118.753 0.3 1 336 69 69 ASN H H 8.369 0.020 1 337 69 69 ASN C C 175.399 0.3 1 338 69 69 ASN CA C 52.726 0.3 1 339 69 69 ASN CB C 37.783 0.3 1 340 69 69 ASN N N 121.462 0.3 1 341 70 70 GLY H H 8.248 0.020 1 342 70 70 GLY C C 177.057 0.3 1 343 70 70 GLY CA C 44.553 0.3 1 344 70 70 GLY N N 109.223 0.3 1 345 71 71 ALA H H 8.065 0.020 1 346 71 71 ALA C C 175.459 0.3 1 347 71 71 ALA CA C 51.767 0.3 1 348 71 71 ALA CB C 17.543 0.3 1 349 71 71 ALA N N 123.297 0.3 1 350 72 72 THR H H 8.024 0.020 1 351 72 72 THR C C 174.999 0.3 1 352 72 72 THR CA C 61.094 0.3 1 353 72 72 THR CB C 68.766 0.3 1 354 72 72 THR N N 112.143 0.3 1 355 73 73 GLY H H 8.227 0.020 1 356 73 73 GLY C C 177.297 0.3 1 357 73 73 GLY CA C 44.473 0.3 1 358 73 73 GLY N N 110.366 0.3 1 359 74 74 HIS H H 7.853 0.020 1 360 74 74 HIS C C 177.414 0.3 1 361 74 74 HIS CA C 58.006 0.3 1 362 74 74 HIS CB C 27.155 0.3 1 363 74 74 HIS N N 117.513 0.3 1 364 75 75 SER H H 8.169 0.020 1 365 75 75 SER C C 175.832 0.3 1 366 75 75 SER CA C 60.514 0.3 1 367 75 75 SER CB C 62.156 0.3 1 368 75 75 SER N N 116.418 0.3 1 369 76 76 SER H H 8.253 0.020 1 370 76 76 SER C C 176.360 0.3 1 371 76 76 SER CA C 60.398 0.3 1 372 76 76 SER CB C 61.676 0.3 1 373 76 76 SER N N 117.428 0.3 1 374 77 77 SER H H 8.240 0.020 1 375 77 77 SER C C 174.420 0.3 1 376 77 77 SER CA C 58.160 0.3 1 377 77 77 SER CB C 62.156 0.3 1 378 77 77 SER N N 116.656 0.3 1 379 78 78 LEU H H 8.125 0.020 1 380 78 78 LEU HD1 H 0.785 0.020 1 381 78 78 LEU C C 176.960 0.3 1 382 78 78 LEU CA C 54.484 0.3 1 383 78 78 LEU CB C 40.877 0.3 1 384 78 78 LEU CD1 C 22.937 0.3 1 385 78 78 LEU N N 123.323 0.3 1 386 79 79 ASP H H 8.080 0.020 1 387 79 79 ASP C C 175.698 0.3 1 388 79 79 ASP CA C 53.685 0.3 1 389 79 79 ASP CB C 40.260 0.3 1 390 79 79 ASP N N 120.229 0.3 1 391 80 80 ALA H H 8.021 0.020 1 392 80 80 ALA C C 174.240 0.3 1 393 80 80 ALA CA C 51.745 0.3 1 394 80 80 ALA CB C 17.783 0.3 1 395 80 80 ALA N N 124.162 0.3 1 396 81 81 ARG H H 7.988 0.020 1 397 81 81 ARG C C 175.961 0.3 1 398 81 81 ARG CA C 60.398 0.3 1 399 81 81 ARG CB C 31.390 0.3 1 400 81 81 ARG N N 119.064 0.3 1 401 82 82 GLU H H 8.269 0.020 1 402 82 82 GLU C C 175.858 0.3 1 403 82 82 GLU CA C 55.843 0.3 1 404 82 82 GLU CB C 28.993 0.3 1 405 82 82 GLU N N 121.381 0.3 1 406 83 83 VAL H H 8.664 0.020 1 407 83 83 VAL HG1 H 0.831 0.020 1 408 83 83 VAL HG2 H 0.889 0.020 1 409 83 83 VAL C C 176.340 0.3 1 410 83 83 VAL CA C 61.197 0.3 1 411 83 83 VAL CB C 29.392 0.3 1 412 83 83 VAL CG1 C 20.844 0.3 1 413 83 83 VAL CG2 C 20.263 0.3 1 414 83 83 VAL N N 122.576 0.3 1 415 84 84 ILE H H 8.282 0.020 1 416 84 84 ILE HD1 H 0.785 0.020 1 417 84 84 ILE CA C 57.738 0.3 1 418 84 84 ILE CB C 37.121 0.3 1 419 84 84 ILE CD1 C 12.480 0.3 1 420 84 84 ILE N N 125.510 0.3 1 421 86 86 MET H H 8.264 0.020 1 422 86 86 MET C C 174.882 0.3 1 423 86 86 MET CA C 55.580 0.3 1 424 86 86 MET CB C 28.890 0.3 1 425 86 86 MET N N 121.740 0.3 1 426 87 87 ALA H H 8.079 0.020 1 427 87 87 ALA C C 175.941 0.3 1 428 87 87 ALA CA C 49.850 0.3 1 429 87 87 ALA CB C 17.566 0.3 1 430 87 87 ALA N N 124.732 0.3 1 431 88 88 ALA H H 7.951 0.020 1 432 88 88 ALA C C 177.523 0.3 1 433 88 88 ALA CA C 56.151 0.3 1 434 88 88 ALA CB C 17.463 0.3 1 435 88 88 ALA N N 121.664 0.3 1 436 89 89 VAL H H 8.161 0.020 1 437 89 89 VAL HG1 H 0.274 0.020 1 438 89 89 VAL HG2 H 0.471 0.020 1 439 89 89 VAL C C 176.857 0.3 1 440 89 89 VAL CA C 61.836 0.3 1 441 89 89 VAL CB C 31.071 0.3 1 442 89 89 VAL CG1 C 19.881 0.3 1 443 89 89 VAL CG2 C 22.282 0.3 1 444 89 89 VAL N N 119.415 0.3 1 445 90 90 LYS H H 8.529 0.020 1 446 90 90 LYS C C 175.559 0.3 1 447 90 90 LYS CA C 56.083 0.3 1 448 90 90 LYS CB C 28.913 0.3 1 449 90 90 LYS N N 121.221 0.3 1 450 91 91 GLN H H 7.973 0.020 1 451 91 91 GLN C C 176.950 0.3 1 452 91 91 GLN CA C 57.921 0.3 1 453 91 91 GLN CB C 27.235 0.3 1 454 91 91 GLN N N 115.879 0.3 1 455 92 92 ALA H H 7.661 0.020 1 456 92 92 ALA C C 179.537 0.3 1 457 92 92 ALA CA C 54.245 0.3 1 458 92 92 ALA CB C 16.767 0.3 1 459 92 92 ALA N N 119.538 0.3 1 460 93 93 LEU H H 8.544 0.020 1 461 93 93 LEU HD1 H -0.423 0.020 1 462 93 93 LEU HD2 H 0.099 0.020 1 463 93 93 LEU C C 179.075 0.3 1 464 93 93 LEU CA C 57.787 0.3 1 465 93 93 LEU CB C 40.557 0.3 1 466 93 93 LEU CD1 C 22.806 0.3 1 467 93 93 LEU CD2 C 23.163 0.3 1 468 93 93 LEU N N 120.236 0.3 1 469 94 94 ARG H H 8.057 0.020 1 470 94 94 ARG C C 178.396 0.3 1 471 94 94 ARG CA C 59.736 0.3 1 472 94 94 ARG CB C 28.091 0.3 1 473 94 94 ARG N N 118.361 0.3 1 474 95 95 GLU H H 7.737 0.020 1 475 95 95 GLU C C 179.794 0.3 1 476 95 95 GLU CA C 58.217 0.3 1 477 95 95 GLU CB C 28.091 0.3 1 478 95 95 GLU N N 115.851 0.3 1 479 96 96 ALA H H 8.824 0.020 1 480 96 96 ALA C C 181.313 0.3 1 481 96 96 ALA CA C 54.302 0.3 1 482 96 96 ALA CB C 17.703 0.3 1 483 96 96 ALA N N 122.958 0.3 1 484 97 97 GLY H H 9.088 0.020 1 485 97 97 GLY C C 178.177 0.3 1 486 97 97 GLY CA C 45.991 0.3 1 487 97 97 GLY N N 108.363 0.3 1 488 98 98 ASP H H 8.102 0.020 1 489 98 98 ASP C C 178.715 0.3 1 490 98 98 ASP CA C 57.019 0.3 1 491 98 98 ASP CB C 38.479 0.3 1 492 98 98 ASP N N 122.197 0.3 1 493 99 99 GLU H H 8.115 0.020 1 494 99 99 GLU C C 179.513 0.3 1 495 99 99 GLU CA C 53.752 0.3 1 496 99 99 GLU CB C 28.491 0.3 1 497 99 99 GLU N N 120.103 0.3 1 498 100 100 PHE H H 8.535 0.020 1 499 100 100 PHE C C 178.618 0.3 1 500 100 100 PHE CA C 57.460 0.3 1 501 100 100 PHE CB C 40.336 0.3 1 502 100 100 PHE N N 120.218 0.3 1 503 101 101 GLU H H 8.032 0.020 1 504 101 101 GLU C C 177.339 0.3 1 505 101 101 GLU CA C 57.601 0.3 1 506 101 101 GLU CB C 28.593 0.3 1 507 101 101 GLU N N 117.531 0.3 1 508 102 102 LEU H H 7.369 0.020 1 509 102 102 LEU HD1 H 0.830 0.020 1 510 102 102 LEU HD2 H 0.539 0.020 1 511 102 102 LEU CA C 56.588 0.3 1 512 102 102 LEU CB C 40.773 0.3 1 513 102 102 LEU CD1 C 23.801 0.3 1 514 102 102 LEU CD2 C 25.051 0.3 1 515 102 102 LEU N N 116.641 0.3 1 516 103 103 ARG H H 7.472 0.020 1 517 103 103 ARG C C 177.605 0.3 1 518 103 103 ARG CA C 58.987 0.3 1 519 103 103 ARG CB C 31.150 0.3 1 520 103 103 ARG N N 115.854 0.3 1 521 104 104 TYR H H 7.904 0.020 1 522 104 104 TYR C C 174.962 0.3 1 523 104 104 TYR CA C 60.841 0.3 1 524 104 104 TYR CB C 36.628 0.3 1 525 104 104 TYR N N 119.078 0.3 1 526 105 105 ARG H H 7.195 0.020 1 527 105 105 ARG C C 178.395 0.3 1 528 105 105 ARG CA C 57.921 0.3 1 529 105 105 ARG CB C 27.794 0.3 1 530 105 105 ARG N N 119.378 0.3 1 531 106 106 ARG H H 8.452 0.020 1 532 106 106 ARG C C 177.257 0.3 1 533 106 106 ARG CA C 56.915 0.3 1 534 106 106 ARG CB C 27.554 0.3 1 535 106 106 ARG N N 118.875 0.3 1 536 107 107 ALA H H 7.839 0.020 1 537 107 107 ALA C C 175.701 0.3 1 538 107 107 ALA CA C 54.644 0.3 1 539 107 107 ALA CB C 17.063 0.3 1 540 107 107 ALA N N 121.864 0.3 1 541 108 108 PHE H H 8.392 0.020 1 542 108 108 PHE C C 174.982 0.3 1 543 108 108 PHE CA C 57.042 0.3 1 544 108 108 PHE CB C 39.838 0.3 1 545 108 108 PHE N N 121.984 0.3 1 546 109 109 SER H H 7.810 0.020 1 547 109 109 SER C C 175.421 0.3 1 548 109 109 SER CA C 55.044 0.3 1 549 109 109 SER CB C 63.241 0.3 1 550 109 109 SER N N 114.585 0.3 1 551 110 110 ASP H H 8.380 0.020 1 552 110 110 ASP C C 178.196 0.3 1 553 110 110 ASP CA C 55.980 0.3 1 554 110 110 ASP CB C 37.840 0.3 1 555 110 110 ASP N N 119.725 0.3 1 556 111 111 LEU H H 7.783 0.020 1 557 111 111 LEU HD1 H 0.582 0.020 1 558 111 111 LEU HD2 H 0.533 0.020 1 559 111 111 LEU C C 178.804 0.3 1 560 111 111 LEU CA C 57.099 0.3 1 561 111 111 LEU CB C 40.797 0.3 1 562 111 111 LEU CD1 C 23.856 0.3 1 563 111 111 LEU CD2 C 23.784 0.3 1 564 111 111 LEU N N 120.827 0.3 1 565 112 112 THR H H 8.331 0.020 1 566 112 112 THR C C 177.157 0.3 1 567 112 112 THR CA C 64.690 0.3 1 568 112 112 THR CB C 67.407 0.3 1 569 112 112 THR N N 109.101 0.3 1 570 113 113 SER H H 7.645 0.020 1 571 113 113 SER C C 175.319 0.3 1 572 113 113 SER CA C 59.736 0.3 1 573 113 113 SER CB C 62.213 0.3 1 574 113 113 SER N N 115.811 0.3 1 575 114 114 GLN H H 7.614 0.020 1 576 114 114 GLN C C 175.978 0.3 1 577 114 114 GLN CA C 56.459 0.3 1 578 114 114 GLN CB C 28.011 0.3 1 579 114 114 GLN N N 118.421 0.3 1 580 115 115 LEU H H 7.383 0.020 1 581 115 115 LEU HD1 H 0.505 0.020 1 582 115 115 LEU HD2 H 0.855 0.020 1 583 115 115 LEU C C 176.198 0.3 1 584 115 115 LEU CA C 54.804 0.3 1 585 115 115 LEU CB C 42.555 0.3 1 586 115 115 LEU CD1 C 23.799 0.3 1 587 115 115 LEU CD2 C 23.992 0.3 1 588 115 115 LEU N N 118.236 0.3 1 589 116 116 HIS H H 8.158 0.020 1 590 116 116 HIS C C 174.122 0.3 1 591 116 116 HIS CA C 56.379 0.3 1 592 116 116 HIS CB C 28.251 0.3 1 593 116 116 HIS N N 119.694 0.3 1 594 117 117 ILE H H 8.658 0.020 1 595 117 117 ILE HD1 H 0.863 0.020 1 596 117 117 ILE C C 176.377 0.3 1 597 117 117 ILE CA C 60.717 0.3 1 598 117 117 ILE CB C 37.224 0.3 1 599 117 117 ILE CD1 C 13.394 0.3 1 600 117 117 ILE N N 122.347 0.3 1 601 118 118 THR H H 8.227 0.020 1 602 118 118 THR CA C 57.921 0.3 1 603 118 118 THR CB C 63.434 0.3 1 604 118 118 THR N N 115.798 0.3 1 605 120 120 GLY H H 8.429 0.020 1 606 120 120 GLY C C 180.495 0.3 1 607 120 120 GLY CA C 44.393 0.3 1 608 120 120 GLY N N 109.574 0.3 1 609 121 121 THR H H 7.774 0.020 1 610 121 121 THR C C 178.096 0.3 1 611 121 121 THR CA C 62.041 0.3 1 612 121 121 THR CB C 63.994 0.3 1 613 121 121 THR N N 113.419 0.3 1 614 122 122 ALA H H 7.944 0.020 1 615 122 122 ALA C C 177.397 0.3 1 616 122 122 ALA CA C 52.624 0.3 1 617 122 122 ALA CB C 18.525 0.3 1 618 122 122 ALA N N 121.876 0.3 1 619 123 123 TYR H H 8.748 0.020 1 620 123 123 TYR C C 176.060 0.3 1 621 123 123 TYR CA C 60.055 0.3 1 622 123 123 TYR CB C 36.482 0.3 1 623 123 123 TYR N N 120.931 0.3 1 624 124 124 GLN H H 8.454 0.020 1 625 124 124 GLN C C 178.098 0.3 1 626 124 124 GLN CA C 58.640 0.3 1 627 124 124 GLN CB C 26.516 0.3 1 628 124 124 GLN N N 115.002 0.3 1 629 125 125 SER H H 7.283 0.020 1 630 125 125 SER C C 179.557 0.3 1 631 125 125 SER CA C 61.357 0.3 1 632 125 125 SER CB C 61.357 0.3 1 633 125 125 SER N N 114.135 0.3 1 634 126 126 PHE H H 6.606 0.020 1 635 126 126 PHE C C 174.879 0.3 1 636 126 126 PHE CA C 61.117 0.3 1 637 126 126 PHE CB C 37.703 0.3 1 638 126 126 PHE N N 113.327 0.3 1 639 127 127 GLU H H 8.546 0.020 1 640 127 127 GLU C C 176.857 0.3 1 641 127 127 GLU CA C 58.058 0.3 1 642 127 127 GLU CB C 28.890 0.3 1 643 127 127 GLU N N 119.398 0.3 1 644 128 128 GLN H H 7.525 0.020 1 645 128 128 GLN C C 178.356 0.3 1 646 128 128 GLN CA C 58.080 0.3 1 647 128 128 GLN CB C 26.995 0.3 1 648 128 128 GLN N N 114.754 0.3 1 649 129 129 VAL H H 7.036 0.020 1 650 129 129 VAL HG1 H 0.938 0.020 1 651 129 129 VAL HG2 H 0.962 0.020 1 652 129 129 VAL C C 177.756 0.3 1 653 129 129 VAL CA C 65.090 0.3 1 654 129 129 VAL CB C 30.249 0.3 1 655 129 129 VAL CG1 C 22.739 0.3 1 656 129 129 VAL CG2 C 22.479 0.3 1 657 129 129 VAL N N 118.194 0.3 1 658 130 130 VAL H H 7.831 0.020 1 659 130 130 VAL HG1 H 0.070 0.020 1 660 130 130 VAL HG2 H -0.083 0.020 1 661 130 130 VAL C C 177.714 0.3 1 662 130 130 VAL CA C 65.409 0.3 1 663 130 130 VAL CB C 29.472 0.3 1 664 130 130 VAL CG1 C 22.816 0.3 1 665 130 130 VAL CG2 C 21.942 0.3 1 666 130 130 VAL N N 119.459 0.3 1 667 131 131 ASN H H 8.374 0.020 1 668 131 131 ASN C C 178.775 0.3 1 669 131 131 ASN CA C 54.644 0.3 1 670 131 131 ASN CB C 36.265 0.3 1 671 131 131 ASN N N 117.212 0.3 1 672 132 132 GLU H H 7.226 0.020 1 673 132 132 GLU C C 179.097 0.3 1 674 132 132 GLU CA C 57.978 0.3 1 675 132 132 GLU CB C 27.372 0.3 1 676 132 132 GLU N N 118.393 0.3 1 677 133 133 LEU H H 7.467 0.020 1 678 133 133 LEU HD1 H 0.448 0.020 1 679 133 133 LEU HD2 H 0.350 0.020 1 680 133 133 LEU C C 178.016 0.3 1 681 133 133 LEU CA C 56.802 0.3 1 682 133 133 LEU CB C 39.781 0.3 1 683 133 133 LEU CD1 C 23.560 0.3 1 684 133 133 LEU CD2 C 23.559 0.3 1 685 133 133 LEU N N 120.835 0.3 1 686 134 134 PHE H H 6.926 0.020 1 687 134 134 PHE C C 176.258 0.3 1 688 134 134 PHE CA C 56.539 0.3 1 689 134 134 PHE CB C 37.863 0.3 1 690 134 134 PHE N N 112.847 0.3 1 691 135 135 ARG H H 7.144 0.020 1 692 135 135 ARG C C 176.957 0.3 1 693 135 135 ARG CA C 58.937 0.3 1 694 135 135 ARG CB C 28.011 0.3 1 695 135 135 ARG N N 123.664 0.3 1 696 136 136 ASP H H 8.607 0.020 1 697 136 136 ASP C C 175.339 0.3 1 698 136 136 ASP CA C 53.343 0.3 1 699 136 136 ASP CB C 39.598 0.3 1 700 136 136 ASP N N 116.448 0.3 1 701 137 137 GLY H H 7.468 0.020 1 702 137 137 GLY C C 172.324 0.3 1 703 137 137 GLY CA C 42.795 0.3 1 704 137 137 GLY N N 108.506 0.3 1 705 138 138 VAL H H 8.181 0.020 1 706 138 138 VAL HG1 H 0.282 0.020 1 707 138 138 VAL HG2 H -0.747 0.020 1 708 138 138 VAL C C 174.160 0.3 1 709 138 138 VAL CA C 61.893 0.3 1 710 138 138 VAL CB C 30.808 0.3 1 711 138 138 VAL CG1 C 20.496 0.3 1 712 138 138 VAL CG2 C 22.297 0.3 1 713 138 138 VAL N N 120.519 0.3 1 714 139 139 ASN H H 6.261 0.020 1 715 139 139 ASN C C 174.959 0.3 1 716 139 139 ASN CA C 51.025 0.3 1 717 139 139 ASN CB C 38.639 0.3 1 718 139 139 ASN N N 115.573 0.3 1 719 140 140 TRP H H 8.413 0.020 1 720 140 140 TRP HE1 H 9.411 0.020 1 721 140 140 TRP C C 177.976 0.3 1 722 140 140 TRP CA C 60.135 0.3 1 723 140 140 TRP CB C 29.609 0.3 1 724 140 140 TRP N N 118.231 0.3 1 725 140 140 TRP NE1 N 129.166 0.3 1 726 141 141 GLY H H 8.494 0.020 1 727 141 141 GLY C C 177.297 0.3 1 728 141 141 GLY CA C 46.471 0.3 1 729 141 141 GLY N N 106.238 0.3 1 730 142 142 ARG H H 8.104 0.020 1 731 142 142 ARG C C 177.457 0.3 1 732 142 142 ARG CA C 57.498 0.3 1 733 142 142 ARG CB C 29.609 0.3 1 734 142 142 ARG N N 121.156 0.3 1 735 143 143 ILE H H 7.696 0.020 1 736 143 143 ILE HD1 H 0.234 0.020 1 737 143 143 ILE C C 177.756 0.3 1 738 143 143 ILE CA C 65.889 0.3 1 739 143 143 ILE CB C 35.603 0.3 1 740 143 143 ILE CD1 C 13.402 0.3 1 741 143 143 ILE N N 120.888 0.3 1 742 144 144 VAL H H 8.229 0.020 1 743 144 144 VAL HG1 H 1.046 0.020 1 744 144 144 VAL HG2 H 0.788 0.020 1 745 144 144 VAL C C 177.557 0.3 1 746 144 144 VAL CA C 67.088 0.3 1 747 144 144 VAL CB C 30.089 0.3 1 748 144 144 VAL CG1 C 23.044 0.3 1 749 144 144 VAL CG2 C 22.646 0.3 1 750 144 144 VAL N N 120.958 0.3 1 751 145 145 ALA H H 7.579 0.020 1 752 145 145 ALA C C 177.999 0.3 1 753 145 145 ALA CA C 54.062 0.3 1 754 145 145 ALA CB C 16.983 0.3 1 755 145 145 ALA N N 121.229 0.3 1 756 146 146 PHE H H 7.985 0.020 1 757 146 146 PHE C C 179.432 0.3 1 758 146 146 PHE CA C 61.169 0.3 1 759 146 146 PHE CB C 37.863 0.3 1 760 146 146 PHE N N 119.338 0.3 1 761 147 147 PHE H H 7.824 0.020 1 762 147 147 PHE C C 177.399 0.3 1 763 147 147 PHE CA C 59.119 0.3 1 764 147 147 PHE CB C 39.438 0.3 1 765 147 147 PHE N N 119.900 0.3 1 766 148 148 SER H H 8.423 0.020 1 767 148 148 SER C C 177.357 0.3 1 768 148 148 SER CA C 63.115 0.3 1 769 148 148 SER CB C 61.893 0.3 1 770 148 148 SER N N 114.725 0.3 1 771 149 149 PHE H H 9.097 0.020 1 772 149 149 PHE C C 176.338 0.3 1 773 149 149 PHE CA C 59.336 0.3 1 774 149 149 PHE CB C 37.281 0.3 1 775 149 149 PHE N N 124.361 0.3 1 776 150 150 GLY H H 7.937 0.020 1 777 150 150 GLY C C 176.398 0.3 1 778 150 150 GLY CA C 47.030 0.3 1 779 150 150 GLY N N 105.935 0.3 1 780 151 151 GLY H H 8.803 0.020 1 781 151 151 GLY C C 174.300 0.3 1 782 151 151 GLY CA C 46.950 0.3 1 783 151 151 GLY N N 107.449 0.3 1 784 152 152 ALA H H 8.232 0.020 1 785 152 152 ALA C C 177.636 0.3 1 786 152 152 ALA CA C 54.142 0.3 1 787 152 152 ALA CB C 17.063 0.3 1 788 152 152 ALA N N 124.384 0.3 1 789 153 153 LEU H H 8.159 0.020 1 790 153 153 LEU HD1 H 0.822 0.020 1 791 153 153 LEU HD2 H 0.789 0.020 1 792 153 153 LEU C C 179.937 0.3 1 793 153 153 LEU CA C 56.588 0.3 1 794 153 153 LEU CB C 40.660 0.3 1 795 153 153 LEU CD1 C 23.123 0.3 1 796 153 153 LEU CD2 C 22.943 0.3 1 797 153 153 LEU N N 118.871 0.3 1 798 154 154 CYS H H 8.049 0.020 1 799 154 154 CYS HG H 2.363 0.020 1 800 154 154 CYS C C 177.332 0.3 1 801 154 154 CYS CA C 60.296 0.3 1 802 154 154 CYS CB C 25.237 0.3 1 803 154 154 CYS N N 118.554 0.3 1 804 155 155 VAL H H 8.016 0.020 1 805 155 155 VAL HG1 H 0.945 0.020 1 806 155 155 VAL HG2 H 0.976 0.020 1 807 155 155 VAL C C 175.723 0.3 1 808 155 155 VAL CA C 66.129 0.3 1 809 155 155 VAL CB C 30.728 0.3 1 810 155 155 VAL CG1 C 22.055 0.3 1 811 155 155 VAL CG2 C 21.560 0.3 1 812 155 155 VAL N N 118.474 0.3 1 813 156 156 GLU H H 8.025 0.020 1 814 156 156 GLU C C 178.036 0.3 1 815 156 156 GLU CA C 61.278 0.3 1 816 156 156 GLU CB C 27.452 0.3 1 817 156 156 GLU N N 119.114 0.3 1 818 157 157 SER H H 7.629 0.020 1 819 157 157 SER C C 175.299 0.3 1 820 157 157 SER CA C 62.373 0.3 1 821 157 157 SER CB C 60.854 0.3 1 822 157 157 SER N N 113.391 0.3 1 823 158 158 VAL H H 7.374 0.020 1 824 158 158 VAL HG1 H 0.124 0.020 1 825 158 158 VAL HG2 H 0.349 0.020 1 826 158 158 VAL C C 173.977 0.3 1 827 158 158 VAL CA C 65.729 0.3 1 828 158 158 VAL CB C 29.609 0.3 1 829 158 158 VAL CG1 C 20.840 0.3 1 830 158 158 VAL CG2 C 22.200 0.3 1 831 158 158 VAL N N 120.493 0.3 1 832 159 159 ASP H H 8.309 0.020 1 833 159 159 ASP C C 177.696 0.3 1 834 159 159 ASP CA C 56.619 0.3 1 835 159 159 ASP CB C 39.918 0.3 1 836 159 159 ASP N N 123.215 0.3 1 837 160 160 LYS H H 7.541 0.020 1 838 160 160 LYS C C 174.839 0.3 1 839 160 160 LYS CA C 55.101 0.3 1 840 160 160 LYS CB C 30.488 0.3 1 841 160 160 LYS N N 115.648 0.3 1 842 161 161 GLU H H 7.842 0.020 1 843 161 161 GLU C C 175.781 0.3 1 844 161 161 GLU CA C 56.779 0.3 1 845 161 161 GLU CB C 25.054 0.3 1 846 161 161 GLU N N 113.911 0.3 1 847 162 162 MET H H 8.420 0.020 1 848 162 162 MET C C 176.597 0.3 1 849 162 162 MET CA C 52.646 0.3 1 850 162 162 MET CB C 30.488 0.3 1 851 162 162 MET N N 118.882 0.3 1 852 163 163 GLN H H 8.615 0.020 1 853 163 163 GLN C C 177.397 0.3 1 854 163 163 GLN CA C 59.176 0.3 1 855 163 163 GLN CB C 26.093 0.3 1 856 163 163 GLN N N 119.366 0.3 1 857 164 164 VAL H H 7.938 0.020 1 858 164 164 VAL HG1 H 0.820 0.020 1 859 164 164 VAL HG2 H 0.843 0.020 1 860 164 164 VAL C C 175.459 0.3 1 861 164 164 VAL CA C 62.852 0.3 1 862 164 164 VAL CB C 30.089 0.3 1 863 164 164 VAL CG1 C 19.534 0.3 1 864 164 164 VAL CG2 C 19.634 0.3 1 865 164 164 VAL N N 116.957 0.3 1 866 165 165 LEU H H 7.741 0.020 1 867 165 165 LEU HD1 H 0.607 0.020 1 868 165 165 LEU HD2 H 0.658 0.020 1 869 165 165 LEU C C 177.714 0.3 1 870 165 165 LEU CA C 55.683 0.3 1 871 165 165 LEU CB C 39.678 0.3 1 872 165 165 LEU CD1 C 22.134 0.3 1 873 165 165 LEU CD2 C 23.471 0.3 1 874 165 165 LEU N N 117.124 0.3 1 875 166 166 VAL H H 7.342 0.020 1 876 166 166 VAL HG1 H 0.233 0.020 1 877 166 166 VAL HG2 H 0.430 0.020 1 878 166 166 VAL C C 176.817 0.3 1 879 166 166 VAL CA C 66.848 0.3 1 880 166 166 VAL CB C 29.370 0.3 1 881 166 166 VAL CG1 C 20.865 0.3 1 882 166 166 VAL CG2 C 22.658 0.3 1 883 166 166 VAL N N 119.434 0.3 1 884 167 167 SER H H 8.099 0.020 1 885 167 167 SER C C 176.737 0.3 1 886 167 167 SER CA C 60.215 0.3 1 887 167 167 SER CB C 61.654 0.3 1 888 167 167 SER N N 110.775 0.3 1 889 168 168 ARG H H 6.596 0.020 1 890 168 168 ARG C C 175.439 0.3 1 891 168 168 ARG CA C 60.615 0.3 1 892 168 168 ARG CB C 28.011 0.3 1 893 168 168 ARG N N 122.916 0.3 1 894 169 169 ILE H H 7.928 0.020 1 895 169 169 ILE HD1 H 0.450 0.020 1 896 169 169 ILE C C 177.779 0.3 1 897 169 169 ILE CA C 64.131 0.3 1 898 169 169 ILE CB C 36.961 0.3 1 899 169 169 ILE CD1 C 13.950 0.3 1 900 169 169 ILE N N 118.335 0.3 1 901 170 170 ALA H H 7.672 0.020 1 902 170 170 ALA C C 179.195 0.3 1 903 170 170 ALA CA C 53.902 0.3 1 904 170 170 ALA CB C 16.824 0.3 1 905 170 170 ALA N N 119.271 0.3 1 906 171 171 ALA H H 7.258 0.020 1 907 171 171 ALA C C 180.833 0.3 1 908 171 171 ALA CA C 54.142 0.3 1 909 171 171 ALA CB C 16.504 0.3 1 910 171 171 ALA N N 120.393 0.3 1 911 172 172 TRP H H 8.936 0.020 1 912 172 172 TRP HE1 H 10.046 0.020 1 913 172 172 TRP C C 179.350 0.3 1 914 172 172 TRP CA C 57.019 0.3 1 915 172 172 TRP CB C 27.292 0.3 1 916 172 172 TRP N N 121.501 0.3 1 917 172 172 TRP NE1 N 126.408 0.3 1 918 173 173 MET H H 8.885 0.020 1 919 173 173 MET C C 176.158 0.3 1 920 173 173 MET CA C 60.238 0.3 1 921 173 173 MET CB C 28.833 0.3 1 922 173 173 MET N N 117.211 0.3 1 923 174 174 ALA H H 8.206 0.020 1 924 174 174 ALA C C 178.875 0.3 1 925 174 174 ALA CA C 54.861 0.3 1 926 174 174 ALA CB C 16.687 0.3 1 927 174 174 ALA N N 120.901 0.3 1 928 175 175 THR H H 8.530 0.020 1 929 175 175 THR C C 174.782 0.3 1 930 175 175 THR CA C 66.209 0.3 1 931 175 175 THR CB C 68.046 0.3 1 932 175 175 THR N N 116.591 0.3 1 933 176 176 TYR H H 8.822 0.020 1 934 176 176 TYR C C 179.255 0.3 1 935 176 176 TYR CA C 62.373 0.3 1 936 176 176 TYR CB C 37.863 0.3 1 937 176 176 TYR N N 123.375 0.3 1 938 177 177 LEU H H 8.759 0.020 1 939 177 177 LEU HD1 H 1.090 0.020 1 940 177 177 LEU HD2 H 1.077 0.020 1 941 177 177 LEU C C 177.979 0.3 1 942 177 177 LEU CA C 58.457 0.3 1 943 177 177 LEU CB C 41.276 0.3 1 944 177 177 LEU CD1 C 25.497 0.3 1 945 177 177 LEU CD2 C 25.717 0.3 1 946 177 177 LEU N N 119.511 0.3 1 947 178 178 ASN H H 8.333 0.020 1 948 178 178 ASN C C 176.021 0.3 1 949 178 178 ASN CA C 55.843 0.3 1 950 178 178 ASN CB C 38.103 0.3 1 951 178 178 ASN N N 117.233 0.3 1 952 179 179 ASP H H 8.451 0.020 1 953 179 179 ASP C C 177.557 0.3 1 954 179 179 ASP CA C 55.900 0.3 1 955 179 179 ASP CB C 39.279 0.3 1 956 179 179 ASP N N 115.264 0.3 1 957 180 180 HIS H H 8.073 0.020 1 958 180 180 HIS C C 175.479 0.3 1 959 180 180 HIS CA C 55.421 0.3 1 960 180 180 HIS CB C 29.609 0.3 1 961 180 180 HIS N N 111.728 0.3 1 962 181 181 LEU H H 7.183 0.020 1 963 181 181 LEU HD1 H -0.304 0.020 1 964 181 181 LEU HD2 H 0.193 0.020 1 965 181 181 LEU C C 176.160 0.3 1 966 181 181 LEU CA C 55.021 0.3 1 967 181 181 LEU CB C 41.756 0.3 1 968 181 181 LEU CD1 C 21.353 0.3 1 969 181 181 LEU CD2 C 24.085 0.3 1 970 181 181 LEU N N 116.833 0.3 1 971 182 182 GLU H H 8.596 0.020 1 972 182 182 GLU CA C 61.014 0.3 1 973 182 182 GLU CB C 25.956 0.3 1 974 182 182 GLU N N 121.364 0.3 1 975 184 184 TRP H H 7.070 0.020 1 976 184 184 TRP HE1 H 9.835 0.020 1 977 184 184 TRP C C 179.217 0.3 1 978 184 184 TRP CA C 65.672 0.3 1 979 184 184 TRP CB C 29.073 0.3 1 980 184 184 TRP N N 117.804 0.3 1 981 184 184 TRP NE1 N 128.558 0.3 1 982 185 185 ILE H H 8.396 0.020 1 983 185 185 ILE HD1 H 0.504 0.020 1 984 185 185 ILE C C 178.655 0.3 1 985 185 185 ILE CA C 65.272 0.3 1 986 185 185 ILE CB C 35.945 0.3 1 987 185 185 ILE CD1 C 13.179 0.3 1 988 185 185 ILE N N 121.825 0.3 1 989 186 186 GLN H H 8.374 0.020 1 990 186 186 GLN C C 179.035 0.3 1 991 186 186 GLN CA C 57.818 0.3 1 992 186 186 GLN CB C 26.813 0.3 1 993 186 186 GLN N N 116.489 0.3 1 994 187 187 GLU H H 7.515 0.020 1 995 187 187 GLU C C 176.458 0.3 1 996 187 187 GLU CA C 57.019 0.3 1 997 187 187 GLU CB C 28.411 0.3 1 998 187 187 GLU N N 118.764 0.3 1 999 188 188 ASN H H 7.092 0.020 1 1000 188 188 ASN C C 173.620 0.3 1 1001 188 188 ASN CA C 52.863 0.3 1 1002 188 188 ASN CB C 36.721 0.3 1 1003 188 188 ASN N N 116.561 0.3 1 1004 189 189 GLY H H 7.339 0.020 1 1005 189 189 GLY C C 175.658 0.3 1 1006 189 189 GLY CA C 44.792 0.3 1 1007 189 189 GLY N N 104.897 0.3 1 1008 190 190 GLY H H 8.462 0.020 1 1009 190 190 GLY C C 173.021 0.3 1 1010 190 190 GLY CA C 43.354 0.3 1 1011 190 190 GLY N N 108.292 0.3 1 1012 191 191 TRP H H 8.673 0.020 1 1013 191 191 TRP HE1 H 10.500 0.020 1 1014 191 191 TRP C C 178.136 0.3 1 1015 191 191 TRP CA C 59.416 0.3 1 1016 191 191 TRP CB C 28.650 0.3 1 1017 191 191 TRP N N 118.031 0.3 1 1018 191 191 TRP NE1 N 128.607 0.3 1 1019 192 192 ASP H H 8.846 0.020 1 1020 192 192 ASP C C 179.058 0.3 1 1021 192 192 ASP CA C 56.859 0.3 1 1022 192 192 ASP CB C 39.279 0.3 1 1023 192 192 ASP N N 117.298 0.3 1 1024 193 193 THR H H 7.431 0.020 1 1025 193 193 THR C C 174.979 0.3 1 1026 193 193 THR CA C 65.649 0.3 1 1027 193 193 THR CB C 67.327 0.3 1 1028 193 193 THR N N 116.061 0.3 1 1029 194 194 PHE H H 6.527 0.020 1 1030 194 194 PHE C C 176.418 0.3 1 1031 194 194 PHE CA C 61.014 0.3 1 1032 194 194 PHE CB C 36.881 0.3 1 1033 194 194 PHE N N 121.789 0.3 1 1034 195 195 VAL H H 7.747 0.020 1 1035 195 195 VAL HG1 H 0.842 0.020 1 1036 195 195 VAL HG2 H 1.055 0.020 1 1037 195 195 VAL C C 178.078 0.3 1 1038 195 195 VAL CA C 65.752 0.3 1 1039 195 195 VAL CB C 30.488 0.3 1 1040 195 195 VAL CG1 C 21.294 0.3 1 1041 195 195 VAL CG2 C 24.227 0.3 1 1042 195 195 VAL N N 116.988 0.3 1 1043 196 196 GLU H H 7.497 0.020 1 1044 196 196 GLU C C 177.976 0.3 1 1045 196 196 GLU CA C 58.320 0.3 1 1046 196 196 GLU CB C 28.673 0.3 1 1047 196 196 GLU N N 120.171 0.3 1 1048 197 197 LEU H H 7.626 0.020 1 1049 197 197 LEU HD1 H 0.813 0.020 1 1050 197 197 LEU HD2 H 0.848 0.020 1 1051 197 197 LEU C C 178.376 0.3 1 1052 197 197 LEU CA C 55.900 0.3 1 1053 197 197 LEU CB C 42.395 0.3 1 1054 197 197 LEU CD1 C 25.079 0.3 1 1055 197 197 LEU CD2 C 22.192 0.3 1 1056 197 197 LEU N N 117.210 0.3 1 1057 198 198 TYR H H 8.081 0.020 1 1058 198 198 TYR C C 176.577 0.3 1 1059 198 198 TYR CA C 58.377 0.3 1 1060 198 198 TYR CB C 37.521 0.3 1 1061 198 198 TYR N N 115.681 0.3 1 1062 199 199 GLY H H 8.032 0.020 1 1063 199 199 GLY C C 173.640 0.3 1 1064 199 199 GLY CA C 44.553 0.3 1 1065 199 199 GLY N N 108.201 0.3 1 1066 200 200 ASN H H 8.300 0.020 1 1067 200 200 ASN C C 175.081 0.3 1 1068 200 200 ASN CA C 52.784 0.3 1 1069 200 200 ASN CB C 37.441 0.3 1 1070 200 200 ASN N N 118.385 0.3 1 1071 201 201 ASN H H 8.351 0.020 1 1072 201 201 ASN C C 175.239 0.3 1 1073 201 201 ASN CA C 55.660 0.3 1 1074 201 201 ASN CB C 37.441 0.3 1 1075 201 201 ASN N N 118.772 0.3 1 1076 202 202 ALA H H 8.096 0.020 1 1077 202 202 ALA C C 178.056 0.3 1 1078 202 202 ALA CA C 52.384 0.3 1 1079 202 202 ALA CB C 17.543 0.3 1 1080 202 202 ALA N N 123.312 0.3 1 1081 203 203 ALA H H 8.048 0.020 1 1082 203 203 ALA C C 178.056 0.3 1 1083 203 203 ALA CA C 52.224 0.3 1 1084 203 203 ALA CB C 17.303 0.3 1 1085 203 203 ALA N N 121.596 0.3 1 1086 204 204 ALA H H 7.948 0.020 1 1087 204 204 ALA C C 178.516 0.3 1 1088 204 204 ALA CA C 52.384 0.3 1 1089 204 204 ALA CB C 17.303 0.3 1 1090 204 204 ALA N N 122.138 0.3 1 1091 205 205 GLU H H 8.204 0.020 1 1092 205 205 GLU C C 177.137 0.3 1 1093 205 205 GLU CA C 56.699 0.3 1 1094 205 205 GLU CB C 28.411 0.3 1 1095 205 205 GLU N N 118.578 0.3 1 1096 206 206 SER H H 8.045 0.020 1 1097 206 206 SER C C 174.719 0.3 1 1098 206 206 SER CA C 58.377 0.3 1 1099 206 206 SER CB C 62.373 0.3 1 1100 206 206 SER N N 115.312 0.3 1 1101 207 207 ARG H H 7.999 0.020 1 1102 207 207 ARG C C 175.978 0.3 1 1103 207 207 ARG CA C 55.740 0.3 1 1104 207 207 ARG CB C 28.571 0.3 1 1105 207 207 ARG N N 121.799 0.3 1 1106 208 208 LYS H H 8.164 0.020 1 1107 208 208 LYS C C 177.157 0.3 1 1108 208 208 LYS CA C 56.220 0.3 1 1109 208 208 LYS CB C 31.128 0.3 1 1110 208 208 LYS N N 121.165 0.3 1 1111 209 209 GLY H H 8.342 0.020 1 1112 209 209 GLY C C 173.900 0.3 1 1113 209 209 GLY CA C 44.553 0.3 1 1114 209 209 GLY N N 109.505 0.3 1 1115 210 210 GLN H H 8.060 0.020 1 1116 210 210 GLN C C 176.877 0.3 1 1117 210 210 GLN CA C 55.101 0.3 1 1118 210 210 GLN CB C 28.011 0.3 1 1119 210 210 GLN N N 119.207 0.3 1 1120 211 211 GLU H H 8.517 0.020 1 1121 211 211 GLU C C 175.741 0.3 1 1122 211 211 GLU CA C 56.300 0.3 1 1123 211 211 GLU CB C 28.913 0.3 1 1124 211 211 GLU N N 121.150 0.3 1 1125 212 212 ARG H H 8.397 0.020 1 1126 212 212 ARG CA C 55.900 0.3 1 1127 212 212 ARG CB C 29.050 0.3 1 1128 212 212 ARG N N 122.133 0.3 1 stop_ save_