data_18792 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of BCL-xL determined with selective isotope labelling of I,L,V sidechains ; _BMRB_accession_number 18792 _BMRB_flat_file_name bmr18792.str _Entry_type original _Submission_date 2012-10-19 _Accession_date 2012-10-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Viacava Follis' Ariele . . 2 Royappa Grace . . 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" 227 "13C chemical shifts" 536 "15N chemical shifts" 171 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-01 update BMRB 'update entry citation' 2013-01-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18793 'BCL-xL in complex with PUMA BH3 peptide' stop_ _Original_release_date 2012-10-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; PUMA binding induces partial unfolding within BCL-xL to disrupt p53 binding and promote apoptosis. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23340338 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Follis 'Ariele Viacava' . . 2 Chipuk Jerry E. . 3 Fisher John C. . 4 Yun Mi-Kyung . . 5 Grace Christy R. . 6 Nourse Amanda . . 7 Baran Katherine . . 8 Ou Li . . 9 Min Lie . . 10 White Stephen W. . 11 Green Douglas R. . 12 Kriwacki Richard W. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_name_full 'Nature chemical biology' _Journal_volume 9 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 163 _Page_last 168 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BCL-xL _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BCL-xL_apo $BCL-xL_apo 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_apo _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BCL-xL_apo _Molecular_mass 20252.496 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 181 _Mol_residue_sequence ; MSMAMSQSNRELVVDFLSYK LSQKGYSWSQFSDVEENRTE APEGTESEAVKQALREAGDE FELRYRRAFSDLTSQLHITP GTAYQSFEQVVNELFRDGVN WGRIVAFFSFGGALCVESVD KEMQVLVSRIAAWMATYLND HLEPWIQENGGWDTFVELYG NNAAAESRKGQERLEHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 MET 4 ALA 5 MET 6 SER 7 GLN 8 SER 9 ASN 10 ARG 11 GLU 12 LEU 13 VAL 14 VAL 15 ASP 16 PHE 17 LEU 18 SER 19 TYR 20 LYS 21 LEU 22 SER 23 GLN 24 LYS 25 GLY 26 TYR 27 SER 28 TRP 29 SER 30 GLN 31 PHE 32 SER 33 ASP 34 VAL 35 GLU 36 GLU 37 ASN 38 ARG 39 THR 40 GLU 41 ALA 42 PRO 43 GLU 44 GLY 45 THR 46 GLU 47 SER 48 GLU 49 ALA 50 VAL 51 LYS 52 GLN 53 ALA 54 LEU 55 ARG 56 GLU 57 ALA 58 GLY 59 ASP 60 GLU 61 PHE 62 GLU 63 LEU 64 ARG 65 TYR 66 ARG 67 ARG 68 ALA 69 PHE 70 SER 71 ASP 72 LEU 73 THR 74 SER 75 GLN 76 LEU 77 HIS 78 ILE 79 THR 80 PRO 81 GLY 82 THR 83 ALA 84 TYR 85 GLN 86 SER 87 PHE 88 GLU 89 GLN 90 VAL 91 VAL 92 ASN 93 GLU 94 LEU 95 PHE 96 ARG 97 ASP 98 GLY 99 VAL 100 ASN 101 TRP 102 GLY 103 ARG 104 ILE 105 VAL 106 ALA 107 PHE 108 PHE 109 SER 110 PHE 111 GLY 112 GLY 113 ALA 114 LEU 115 CYS 116 VAL 117 GLU 118 SER 119 VAL 120 ASP 121 LYS 122 GLU 123 MET 124 GLN 125 VAL 126 LEU 127 VAL 128 SER 129 ARG 130 ILE 131 ALA 132 ALA 133 TRP 134 MET 135 ALA 136 THR 137 TYR 138 LEU 139 ASN 140 ASP 141 HIS 142 LEU 143 GLU 144 PRO 145 TRP 146 ILE 147 GLN 148 GLU 149 ASN 150 GLY 151 GLY 152 TRP 153 ASP 154 THR 155 PHE 156 VAL 157 GLU 158 LEU 159 TYR 160 GLY 161 ASN 162 ASN 163 ALA 164 ALA 165 ALA 166 GLU 167 SER 168 ARG 169 LYS 170 GLY 171 GLN 172 GLU 173 ARG 174 LEU 175 GLU 176 HIS 177 HIS 178 HIS 179 HIS 180 HIS 181 HIS 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 CAA80661 'Bcl-xL [Homo sapiens]' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $BCL-xL_apo Human 9606 Eukaryota Metazoa Homo sapiens 'BCL2-like 1' 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_apo 'recombinant technology' . Escherichia coli BL21 DE3 pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 10 mM Na phosphate 40 mM NaCl 0.1% NaN3 pH 7.0 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BCL-xL_apo 0.9 mM '[U-100% 13C; U-100% 15N; U-95% 2H; Ile,Leu,Val C1H3]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 40 mM 'natural abundance' NaN3 0.1 % 'natural abundance' H2O 92 % 'natural abundance' D2O 8 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . 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 and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'cryogenically-cooled, triple-resonance single-axis gradient probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'cryogenically-cooled, triple-resonance single-axis gradient probe' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 50 . mM pH 7.0 0.05 pH pressure 1 . atm temperature 273 . 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 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.25144 DSS H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 '[15N] nitromethane' N 15 nitrogen ppm 0.0 external direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1.0 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 HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' 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 BCL-xL_apo _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 4 4 ALA H H 8.414 0.020 1 2 4 4 ALA C C 178.272 0.3 1 3 4 4 ALA CA C 52.566 0.3 1 4 4 4 ALA CB C 18.234 0.3 1 5 4 4 ALA N N 124.786 0.3 1 6 5 5 MET H H 8.336 0.020 1 7 5 5 MET C C 176.929 0.3 1 8 5 5 MET CA C 55.594 0.3 1 9 5 5 MET CB C 31.540 0.3 1 10 5 5 MET N N 119.681 0.3 1 11 6 6 SER H H 8.272 0.020 1 12 6 6 SER C C 175.924 0.3 1 13 6 6 SER CA C 59.009 0.3 1 14 6 6 SER CB C 62.537 0.3 1 15 6 6 SER N N 116.162 0.3 1 16 7 7 GLN H H 8.314 0.020 1 17 7 7 GLN C C 177.027 0.3 1 18 7 7 GLN CA C 56.270 0.3 1 19 7 7 GLN CB C 27.739 0.3 1 20 7 7 GLN N N 122.263 0.3 1 21 8 8 SER H H 8.333 0.020 1 22 8 8 SER C C 176.457 0.3 1 23 8 8 SER CA C 59.650 0.3 1 24 8 8 SER CB C 62.226 0.3 1 25 8 8 SER N N 116.625 0.3 1 26 9 9 ASN H H 8.611 0.020 1 27 9 9 ASN C C 177.419 0.3 1 28 9 9 ASN CA C 55.487 0.3 1 29 9 9 ASN CB C 37.133 0.3 1 30 9 9 ASN N N 121.307 0.3 1 31 10 10 ARG H H 7.996 0.020 1 32 10 10 ARG C C 177.615 0.3 1 33 10 10 ARG CA C 59.258 0.3 1 34 10 10 ARG CB C 28.199 0.3 1 35 10 10 ARG N N 119.830 0.3 1 36 11 11 GLU H H 7.885 0.020 1 37 11 11 GLU C C 179.649 0.3 1 38 11 11 GLU CA C 59.009 0.3 1 39 11 11 GLU CB C 28.121 0.3 1 40 11 11 GLU N N 117.270 0.3 1 41 12 12 LEU H H 7.691 0.020 1 42 12 12 LEU HD1 H -0.027 0.020 1 43 12 12 LEU HD2 H -0.156 0.020 1 44 12 12 LEU C C 178.473 0.3 1 45 12 12 LEU CA C 57.693 0.3 1 46 12 12 LEU CB C 40.629 0.3 1 47 12 12 LEU CD1 C 23.070 0.3 1 48 12 12 LEU CD2 C 23.693 0.3 1 49 12 12 LEU N N 119.900 0.3 1 50 13 13 VAL H H 7.629 0.020 1 51 13 13 VAL HG1 H 1.072 0.020 1 52 13 13 VAL HG2 H 0.934 0.020 1 53 13 13 VAL C C 177.272 0.3 1 54 13 13 VAL CA C 67.156 0.3 1 55 13 13 VAL CB C 31.229 0.3 1 56 13 13 VAL CG1 C 22.313 0.3 1 57 13 13 VAL CG2 C 23.339 0.3 1 58 13 13 VAL N N 117.320 0.3 1 59 14 14 VAL H H 8.210 0.020 1 60 14 14 VAL HG1 H 0.709 0.020 1 61 14 14 VAL HG2 H 0.677 0.020 1 62 14 14 VAL C C 178.718 0.3 1 63 14 14 VAL CA C 66.516 0.3 1 64 14 14 VAL CB C 30.374 0.3 1 65 14 14 VAL CG1 C 22.685 0.3 1 66 14 14 VAL CG2 C 20.743 0.3 1 67 14 14 VAL N N 116.659 0.3 1 68 15 15 ASP H H 7.967 0.020 1 69 15 15 ASP C C 177.557 0.3 1 70 15 15 ASP CA C 58.476 0.3 1 71 15 15 ASP CB C 42.553 0.3 1 72 15 15 ASP N N 120.374 0.3 1 73 16 16 PHE H H 8.228 0.020 1 74 16 16 PHE C C 178.252 0.3 1 75 16 16 PHE CA C 62.780 0.3 1 76 16 16 PHE CB C 39.060 0.3 1 77 16 16 PHE N N 119.864 0.3 1 78 17 17 LEU H H 8.766 0.020 1 79 17 17 LEU HD1 H 0.796 0.020 1 80 17 17 LEU HD2 H 0.796 0.020 1 81 17 17 LEU C C 179.649 0.3 1 82 17 17 LEU CA C 57.764 0.3 1 83 17 17 LEU CB C 40.085 0.3 1 84 17 17 LEU CD1 C 21.418 0.3 1 85 17 17 LEU N N 116.312 0.3 1 86 18 18 SER H H 8.384 0.020 1 87 18 18 SER C C 177.362 0.3 1 88 18 18 SER CA C 61.948 0.3 1 89 18 18 SER CB C 63.003 0.3 1 90 18 18 SER N N 113.715 0.3 1 91 19 19 TYR H H 8.155 0.020 1 92 19 19 TYR C C 178.415 0.3 1 93 19 19 TYR CA C 59.764 0.3 1 94 19 19 TYR CB C 37.016 0.3 1 95 19 19 TYR N N 124.570 0.3 1 96 20 20 LYS H H 8.224 0.020 1 97 20 20 LYS C C 180.456 0.3 1 98 20 20 LYS CA C 56.488 0.3 1 99 20 20 LYS CB C 28.159 0.3 1 100 20 20 LYS N N 119.739 0.3 1 101 21 21 LEU H H 8.586 0.020 1 102 21 21 LEU HD1 H 0.759 0.020 1 103 21 21 LEU HD2 H 0.621 0.020 1 104 21 21 LEU C C 179.989 0.3 1 105 21 21 LEU CA C 58.126 0.3 1 106 21 21 LEU CB C 39.608 0.3 1 107 21 21 LEU CD1 C 25.788 0.3 1 108 21 21 LEU CD2 C 25.733 0.3 1 109 21 21 LEU N N 118.092 0.3 1 110 22 22 SER H H 8.266 0.020 1 111 22 22 SER C C 180.152 0.3 1 112 22 22 SER CA C 61.287 0.3 1 113 22 22 SER N N 117.304 0.3 1 114 23 23 GLN H H 7.571 0.020 1 115 23 23 GLN C C 177.297 0.3 1 116 23 23 GLN CA C 57.942 0.3 1 117 23 23 GLN CB C 27.811 0.3 1 118 23 23 GLN N N 122.497 0.3 1 119 24 24 LYS H H 7.134 0.020 1 120 24 24 LYS C C 175.704 0.3 1 121 24 24 LYS CA C 53.495 0.3 1 122 24 24 LYS CB C 31.229 0.3 1 123 24 24 LYS N N 116.038 0.3 1 124 25 25 GLY H H 7.483 0.020 1 125 25 25 GLY C C 174.013 0.3 1 126 25 25 GLY CA C 44.779 0.3 1 127 25 25 GLY N N 105.283 0.3 1 128 26 26 TYR H H 7.788 0.020 1 129 26 26 TYR C C 175.122 0.3 1 130 26 26 TYR CA C 55.132 0.3 1 131 26 26 TYR CB C 40.080 0.3 1 132 26 26 TYR N N 119.547 0.3 1 133 27 27 SER H H 8.473 0.020 1 134 27 27 SER C C 174.452 0.3 1 135 27 27 SER CA C 56.306 0.3 1 136 27 27 SER CB C 63.921 0.3 1 137 27 27 SER N N 115.088 0.3 1 138 28 28 TRP H H 8.897 0.020 1 139 28 28 TRP HE1 H 10.163 0.020 1 140 28 28 TRP C C 177.002 0.3 1 141 28 28 TRP CA C 59.472 0.3 1 142 28 28 TRP CB C 29.830 0.3 1 143 28 28 TRP N N 127.014 0.3 1 144 28 28 TRP NE1 N 128.373 0.3 1 145 29 29 SER H H 8.129 0.020 1 146 29 29 SER C C 175.106 0.3 1 147 29 29 SER CA C 59.472 0.3 1 148 29 29 SER CB C 62.226 0.3 1 149 29 29 SER N N 112.044 0.3 1 150 30 30 GLN H H 7.370 0.020 1 151 30 30 GLN C C 176.218 0.3 1 152 30 30 GLN CA C 56.412 0.3 1 153 30 30 GLN CB C 27.578 0.3 1 154 30 30 GLN N N 119.160 0.3 1 155 31 31 PHE H H 7.248 0.020 1 156 31 31 PHE C C 175.217 0.3 1 157 31 31 PHE CA C 56.234 0.3 1 158 31 31 PHE CB C 39.066 0.3 1 159 31 31 PHE N N 116.277 0.3 1 160 32 32 SER H H 7.242 0.020 1 161 32 32 SER C C 173.793 0.3 1 162 32 32 SER CA C 57.124 0.3 1 163 32 32 SER CB C 63.081 0.3 1 164 32 32 SER N N 113.683 0.3 1 165 33 33 ASP H H 8.257 0.020 1 166 33 33 ASP C C 176.394 0.3 1 167 33 33 ASP CA C 53.748 0.3 1 168 33 33 ASP CB C 40.398 0.3 1 169 33 33 ASP N N 122.195 0.3 1 170 34 34 VAL H H 7.852 0.020 1 171 34 34 VAL HG1 H 0.752 0.020 1 172 34 34 VAL HG2 H 0.745 0.020 1 173 34 34 VAL C C 176.328 0.3 1 174 34 34 VAL CA C 61.891 0.3 1 175 34 34 VAL CB C 32.015 0.3 1 176 34 34 VAL CG1 C 19.974 0.3 1 177 34 34 VAL CG2 C 20.811 0.3 1 178 34 34 VAL N N 118.913 0.3 1 179 35 35 GLU H H 8.401 0.020 1 180 35 35 GLU C C 176.586 0.3 1 181 35 35 GLU CA C 56.057 0.3 1 182 35 35 GLU CB C 28.898 0.3 1 183 35 35 GLU N N 124.205 0.3 1 184 36 36 GLU H H 8.239 0.020 1 185 36 36 GLU C C 176.218 0.3 1 186 36 36 GLU CA C 55.988 0.3 1 187 36 36 GLU CB C 29.442 0.3 1 188 36 36 GLU N N 121.670 0.3 1 189 37 37 ASN H H 8.412 0.020 1 190 37 37 ASN C C 175.003 0.3 1 191 37 37 ASN CA C 52.655 0.3 1 192 37 37 ASN CB C 38.212 0.3 1 193 37 37 ASN N N 119.252 0.3 1 194 38 38 ARG H H 8.227 0.020 1 195 38 38 ARG C C 176.610 0.3 1 196 38 38 ARG CA C 55.364 0.3 1 197 38 38 ARG CB C 29.419 0.3 1 198 38 38 ARG N N 121.622 0.3 1 199 39 39 THR H H 8.173 0.020 1 200 39 39 THR C C 174.500 0.3 1 201 39 39 THR CA C 61.606 0.3 1 202 39 39 THR CB C 69.163 0.3 1 203 39 39 THR N N 115.681 0.3 1 204 40 40 GLU H H 8.298 0.020 1 205 40 40 GLU C C 175.728 0.3 1 206 40 40 GLU CA C 55.772 0.3 1 207 40 40 GLU CB C 29.054 0.3 1 208 40 40 GLU N N 122.708 0.3 1 209 41 41 ALA H H 8.212 0.020 1 210 41 41 ALA C C 175.557 0.3 1 211 41 41 ALA CA C 49.973 0.3 1 212 41 41 ALA CB C 17.245 0.3 1 213 41 41 ALA N N 125.922 0.3 1 214 42 42 PRO N N 135.090 0.3 1 215 43 43 GLU H H 8.519 0.020 1 216 43 43 GLU C C 177.174 0.3 1 217 43 43 GLU CA C 56.341 0.3 1 218 43 43 GLU CB C 29.287 0.3 1 219 43 43 GLU N N 120.783 0.3 1 220 44 44 GLY H H 8.429 0.020 1 221 44 44 GLY C C 174.773 0.3 1 222 44 44 GLY CA C 45.028 0.3 1 223 44 44 GLY N N 110.022 0.3 1 224 45 45 THR H H 8.125 0.020 1 225 45 45 THR C C 175.726 0.3 1 226 45 45 THR CA C 61.987 0.3 1 227 45 45 THR CB C 69.304 0.3 1 228 45 45 THR N N 112.790 0.3 1 229 46 46 GLU H H 8.765 0.020 1 230 46 46 GLU C C 177.419 0.3 1 231 46 46 GLU CA C 57.231 0.3 1 232 46 46 GLU CB C 28.199 0.3 1 233 46 46 GLU N N 122.752 0.3 1 234 47 47 SER H H 8.355 0.020 1 235 47 47 SER C C 175.826 0.3 1 236 47 47 SER CA C 58.582 0.3 1 237 47 47 SER CB C 62.537 0.3 1 238 47 47 SER N N 114.895 0.3 1 239 48 48 GLU H H 8.139 0.020 1 240 48 48 GLU C C 178.099 0.3 1 241 48 48 GLU CA C 58.618 0.3 1 242 48 48 GLU CB C 28.475 0.3 1 243 48 48 GLU N N 122.429 0.3 1 244 49 49 ALA H H 8.079 0.020 1 245 49 49 ALA C C 180.843 0.3 1 246 49 49 ALA CA C 54.483 0.3 1 247 49 49 ALA CB C 17.435 0.3 1 248 49 49 ALA N N 120.374 0.3 1 249 50 50 VAL H H 7.419 0.020 1 250 50 50 VAL HG1 H 0.881 0.020 1 251 50 50 VAL HG2 H 0.389 0.020 1 252 50 50 VAL C C 176.921 0.3 1 253 50 50 VAL CA C 65.560 0.3 1 254 50 50 VAL CB C 30.297 0.3 1 255 50 50 VAL CG1 C 22.259 0.3 1 256 50 50 VAL CG2 C 21.865 0.3 1 257 50 50 VAL N N 118.599 0.3 1 258 51 51 LYS H H 7.359 0.020 1 259 51 51 LYS C C 179.061 0.3 1 260 51 51 LYS CA C 59.223 0.3 1 261 51 51 LYS CB C 30.996 0.3 1 262 51 51 LYS N N 117.469 0.3 1 263 52 52 GLN H H 8.025 0.020 1 264 52 52 GLN C C 177.713 0.3 1 265 52 52 GLN CA C 58.476 0.3 1 266 52 52 GLN CB C 26.568 0.3 1 267 52 52 GLN N N 115.930 0.3 1 268 53 53 ALA H H 7.655 0.020 1 269 53 53 ALA C C 180.008 0.3 1 270 53 53 ALA CA C 54.385 0.3 1 271 53 53 ALA CB C 17.515 0.3 1 272 53 53 ALA N N 119.782 0.3 1 273 54 54 LEU H H 8.419 0.020 1 274 54 54 LEU HD1 H -0.028 0.020 1 275 54 54 LEU HD2 H -0.537 0.020 1 276 54 54 LEU C C 179.330 0.3 1 277 54 54 LEU CA C 58.013 0.3 1 278 54 54 LEU CB C 40.862 0.3 1 279 54 54 LEU CD1 C 22.833 0.3 1 280 54 54 LEU CD2 C 22.728 0.3 1 281 54 54 LEU N N 120.443 0.3 1 282 55 55 ARG H H 8.062 0.020 1 283 55 55 ARG C C 178.767 0.3 1 284 55 55 ARG CA C 60.397 0.3 1 285 55 55 ARG CB C 28.743 0.3 1 286 55 55 ARG N N 118.423 0.3 1 287 56 56 GLU H H 7.772 0.020 1 288 56 56 GLU C C 180.090 0.3 1 289 56 56 GLU CA C 58.760 0.3 1 290 56 56 GLU CB C 28.354 0.3 1 291 56 56 GLU N N 115.988 0.3 1 292 57 57 ALA H H 8.774 0.020 1 293 57 57 ALA C C 181.861 0.3 1 294 57 57 ALA CA C 54.634 0.3 1 295 57 57 ALA CB C 18.473 0.3 1 296 57 57 ALA N N 122.837 0.3 1 297 58 58 GLY H H 9.073 0.020 1 298 58 58 GLY C C 175.331 0.3 1 299 58 58 GLY CA C 46.668 0.3 1 300 58 58 GLY N N 108.409 0.3 1 301 59 59 ASP H H 8.049 0.020 1 302 59 59 ASP C C 179.023 0.3 1 303 59 59 ASP CA C 57.302 0.3 1 304 59 59 ASP CB C 38.842 0.3 1 305 59 59 ASP N N 122.074 0.3 1 306 60 60 GLU H H 8.136 0.020 1 307 60 60 GLU C C 178.522 0.3 1 308 60 60 GLU CA C 59.009 0.3 1 309 60 60 GLU CB C 28.199 0.3 1 310 60 60 GLU N N 120.131 0.3 1 311 61 61 PHE H H 8.523 0.020 1 312 61 61 PHE C C 176.904 0.3 1 313 61 61 PHE CA C 61.322 0.3 1 314 61 61 PHE CB C 38.609 0.3 1 315 61 61 PHE N N 121.309 0.3 1 316 62 62 GLU H H 7.969 0.020 1 317 62 62 GLU C C 177.713 0.3 1 318 62 62 GLU CA C 58.191 0.3 1 319 62 62 GLU CB C 28.277 0.3 1 320 62 62 GLU N N 115.971 0.3 1 321 63 63 LEU H H 7.347 0.020 1 322 63 63 LEU HD1 H 0.744 0.020 1 323 63 63 LEU HD2 H 0.744 0.020 1 324 63 63 LEU C C 178.963 0.3 1 325 63 63 LEU CA C 56.412 0.3 1 326 63 63 LEU CB C 41.406 0.3 1 327 63 63 LEU CD2 C 23.843 0.3 1 328 63 63 LEU N N 116.703 0.3 1 329 64 64 ARG H H 7.995 0.020 1 330 64 64 ARG C C 177.297 0.3 1 331 64 64 ARG CA C 57.337 0.3 1 332 64 64 ARG CB C 29.597 0.3 1 333 64 64 ARG N N 117.453 0.3 1 334 65 65 TYR H H 7.909 0.020 1 335 65 65 TYR C C 175.278 0.3 1 336 65 65 TYR CA C 55.701 0.3 1 337 65 65 TYR CB C 35.986 0.3 1 338 65 65 TYR N N 118.956 0.3 1 339 66 66 ARG H H 7.244 0.020 1 340 66 66 ARG C C 178.424 0.3 1 341 66 66 ARG CA C 58.476 0.3 1 342 66 66 ARG CB C 28.821 0.3 1 343 66 66 ARG N N 119.438 0.3 1 344 67 67 ARG H H 8.417 0.020 1 345 67 67 ARG C C 177.542 0.3 1 346 67 67 ARG CA C 57.444 0.3 1 347 67 67 ARG CB C 28.121 0.3 1 348 67 67 ARG N N 118.936 0.3 1 349 68 68 ALA H H 7.827 0.020 1 350 68 68 ALA C C 180.337 0.3 1 351 68 68 ALA CA C 54.136 0.3 1 352 68 68 ALA CB C 17.467 0.3 1 353 68 68 ALA N N 121.797 0.3 1 354 69 69 PHE H H 8.517 0.020 1 355 69 69 PHE C C 177.468 0.3 1 356 69 69 PHE CA C 58.049 0.3 1 357 69 69 PHE CB C 37.599 0.3 1 358 69 69 PHE N N 115.986 0.3 1 359 70 70 SER H H 8.152 0.020 1 360 70 70 SER C C 177.640 0.3 1 361 70 70 SER CA C 61.073 0.3 1 362 70 70 SER CB C 61.993 0.3 1 363 70 70 SER N N 116.526 0.3 1 364 71 71 ASP H H 8.356 0.020 1 365 71 71 ASP C C 178.546 0.3 1 366 71 71 ASP CA C 56.448 0.3 1 367 71 71 ASP CB C 39.231 0.3 1 368 71 71 ASP N N 121.181 0.3 1 369 72 72 LEU H H 7.738 0.020 1 370 72 72 LEU HD1 H 0.476 0.020 1 371 72 72 LEU HD2 H 0.430 0.020 1 372 72 72 LEU C C 178.963 0.3 1 373 72 72 LEU CA C 57.444 0.3 1 374 72 72 LEU CB C 41.017 0.3 1 375 72 72 LEU CD1 C 23.568 0.3 1 376 72 72 LEU CD2 C 23.948 0.3 1 377 72 72 LEU N N 120.747 0.3 1 378 73 73 THR H H 8.296 0.020 1 379 73 73 THR C C 177.481 0.3 1 380 73 73 THR CA C 65.128 0.3 1 381 73 73 THR CB C 67.720 0.3 1 382 73 73 THR N N 109.432 0.3 1 383 74 74 SER H H 7.629 0.020 1 384 74 74 SER C C 175.361 0.3 1 385 74 74 SER CA C 60.112 0.3 1 386 74 74 SER CB C 62.537 0.3 1 387 74 74 SER N N 115.862 0.3 1 388 75 75 GLN H H 7.640 0.020 1 389 75 75 GLN C C 176.316 0.3 1 390 75 75 GLN CA C 56.804 0.3 1 391 75 75 GLN CB C 28.277 0.3 1 392 75 75 GLN N N 118.551 0.3 1 393 76 76 LEU H H 7.411 0.020 1 394 76 76 LEU HD1 H 0.782 0.020 1 395 76 76 LEU HD2 H 0.782 0.020 1 396 76 76 LEU C C 174.160 0.3 1 397 76 76 LEU CA C 54.740 0.3 1 398 76 76 LEU CB C 42.727 0.3 1 399 76 76 LEU CD1 C 23.980 0.3 1 400 76 76 LEU N N 118.313 0.3 1 401 77 77 HIS H H 8.117 0.020 1 402 77 77 HIS C C 174.528 0.3 1 403 77 77 HIS CA C 54.207 0.3 1 404 77 77 HIS CB C 27.966 0.3 1 405 77 77 HIS N N 120.104 0.3 1 406 78 78 ILE H H 8.655 0.020 1 407 78 78 ILE HD1 H 0.777 0.020 1 408 78 78 ILE C C 174.240 0.3 1 409 78 78 ILE CA C 61.402 0.3 1 410 78 78 ILE CB C 37.591 0.3 1 411 78 78 ILE CG1 C 26.584 0.3 1 412 78 78 ILE CD1 C 13.587 0.3 1 413 78 78 ILE N N 122.298 0.3 1 414 79 79 THR H H 8.245 0.020 1 415 79 79 THR C C 174.291 0.3 1 416 79 79 THR CA C 61.632 0.3 1 417 79 79 THR CB C 68.704 0.3 1 418 79 79 THR N N 116.442 0.3 1 419 84 84 TYR H H 8.733 0.020 1 420 84 84 TYR C C 176.708 0.3 1 421 84 84 TYR CA C 60.432 0.3 1 422 84 84 TYR CB C 36.745 0.3 1 423 84 84 TYR N N 120.888 0.3 1 424 85 85 GLN H H 8.413 0.020 1 425 85 85 GLN C C 178.473 0.3 1 426 85 85 GLN CA C 59.294 0.3 1 427 85 85 GLN CB C 26.801 0.3 1 428 85 85 GLN N N 114.530 0.3 1 429 86 86 SER H H 7.258 0.020 1 430 86 86 SER C C 178.473 0.3 1 431 86 86 SER CA C 62.175 0.3 1 432 86 86 SER CB C 63.252 0.3 1 433 86 86 SER N N 114.032 0.3 1 434 88 88 GLU H H 8.534 0.020 1 435 88 88 GLU C C 177.199 0.3 1 436 88 88 GLU CA C 58.582 0.3 1 437 88 88 GLU CB C 28.976 0.3 1 438 88 88 GLU N N 119.386 0.3 1 439 89 89 GLN H H 7.500 0.020 1 440 89 89 GLN C C 178.669 0.3 1 441 89 89 GLN CA C 58.582 0.3 1 442 89 89 GLN CB C 27.422 0.3 1 443 89 89 GLN N N 114.678 0.3 1 444 90 90 VAL H H 7.017 0.020 1 445 90 90 VAL HG1 H 0.889 0.020 1 446 90 90 VAL HG2 H 0.852 0.020 1 447 90 90 VAL C C 178.081 0.3 1 448 90 90 VAL CA C 65.555 0.3 1 449 90 90 VAL CB C 30.607 0.3 1 450 90 90 VAL CG1 C 22.472 0.3 1 451 90 90 VAL CG2 C 22.786 0.3 1 452 90 90 VAL N N 118.174 0.3 1 453 91 91 VAL H H 7.833 0.020 1 454 91 91 VAL HG1 H 0.007 0.020 1 455 91 91 VAL HG2 H -0.175 0.020 1 456 91 91 VAL C C 177.914 0.3 1 457 91 91 VAL CA C 65.769 0.3 1 458 91 91 VAL CB C 30.291 0.3 1 459 91 91 VAL CG1 C 19.628 0.3 1 460 91 91 VAL CG2 C 21.982 0.3 1 461 91 91 VAL N N 119.489 0.3 1 462 92 92 ASN H H 8.368 0.020 1 463 92 92 ASN C C 179.110 0.3 1 464 92 92 ASN CA C 54.918 0.3 1 465 92 92 ASN CB C 35.968 0.3 1 466 92 92 ASN N N 117.180 0.3 1 467 93 93 GLU H H 7.213 0.020 1 468 93 93 GLU C C 179.355 0.3 1 469 93 93 GLU CA C 58.405 0.3 1 470 93 93 GLU CB C 27.733 0.3 1 471 93 93 GLU N N 118.476 0.3 1 472 94 94 LEU H H 7.446 0.020 1 473 94 94 LEU HD1 H 0.335 0.020 1 474 94 94 LEU HD2 H 0.261 0.020 1 475 94 94 LEU C C 178.473 0.3 1 476 94 94 LEU CA C 57.017 0.3 1 477 94 94 LEU CB C 39.930 0.3 1 478 94 94 LEU CD1 C 23.626 0.3 1 479 94 94 LEU CD2 C 23.426 0.3 1 480 94 94 LEU N N 120.889 0.3 1 481 95 95 PHE H H 6.916 0.020 1 482 95 95 PHE C C 176.586 0.3 1 483 95 95 PHE CA C 57.159 0.3 1 484 95 95 PHE CB C 38.221 0.3 1 485 95 95 PHE N N 112.902 0.3 1 486 96 96 ARG H H 7.126 0.020 1 487 96 96 ARG C C 177.272 0.3 1 488 96 96 ARG CA C 59.223 0.3 1 489 96 96 ARG CB C 28.432 0.3 1 490 96 96 ARG N N 123.729 0.3 1 491 97 97 ASP H H 8.644 0.020 1 492 97 97 ASP C C 175.687 0.3 1 493 97 97 ASP CA C 53.673 0.3 1 494 97 97 ASP CB C 40.045 0.3 1 495 97 97 ASP N N 116.576 0.3 1 496 98 98 GLY H H 7.463 0.020 1 497 98 98 GLY C C 172.690 0.3 1 498 98 98 GLY CA C 43.250 0.3 1 499 98 98 GLY N N 108.551 0.3 1 500 99 99 VAL H H 8.184 0.020 1 501 99 99 VAL HG1 H 0.201 0.020 1 502 99 99 VAL HG2 H -0.818 0.020 1 503 99 99 VAL C C 174.503 0.3 1 504 99 99 VAL CA C 62.318 0.3 1 505 99 99 VAL CB C 30.763 0.3 1 506 99 99 VAL CG1 C 20.462 0.3 1 507 99 99 VAL CG2 C 22.374 0.3 1 508 99 99 VAL N N 120.630 0.3 1 509 100 100 ASN H H 6.241 0.020 1 510 100 100 ASN C C 175.239 0.3 1 511 100 100 ASN CA C 51.361 0.3 1 512 100 100 ASN CB C 38.920 0.3 1 513 100 100 ASN N N 115.485 0.3 1 514 101 101 TRP H H 8.409 0.020 1 515 101 101 TRP HE1 H 9.377 0.020 1 516 101 101 TRP C C 178.301 0.3 1 517 101 101 TRP CA C 60.539 0.3 1 518 101 101 TRP CB C 29.830 0.3 1 519 101 101 TRP N N 118.266 0.3 1 520 101 101 TRP NE1 N 129.052 0.3 1 521 102 102 GLY H H 8.504 0.020 1 522 102 102 GLY C C 177.640 0.3 1 523 102 102 GLY CA C 46.914 0.3 1 524 102 102 GLY N N 106.147 0.3 1 525 103 103 ARG H H 8.099 0.020 1 526 103 103 ARG C C 177.738 0.3 1 527 103 103 ARG CA C 57.942 0.3 1 528 103 103 ARG CB C 30.219 0.3 1 529 103 103 ARG N N 121.347 0.3 1 530 104 104 ILE H H 7.690 0.020 1 531 104 104 ILE HD1 H 0.145 0.020 1 532 104 104 ILE C C 178.197 0.3 1 533 104 104 ILE CA C 66.535 0.3 1 534 104 104 ILE CB C 36.045 0.3 1 535 104 104 ILE CG1 C 29.172 0.3 1 536 104 104 ILE CD1 C 13.473 0.3 1 537 104 104 ILE N N 120.930 0.3 1 538 105 105 VAL H H 8.245 0.020 1 539 105 105 VAL HG1 H 0.959 0.020 1 540 105 105 VAL HG2 H 0.689 0.020 1 541 105 105 VAL C C 177.854 0.3 1 542 105 105 VAL CA C 67.458 0.3 1 543 105 105 VAL CB C 30.374 0.3 1 544 105 105 VAL CG1 C 23.119 0.3 1 545 105 105 VAL CG2 C 22.955 0.3 1 546 105 105 VAL N N 120.938 0.3 1 547 106 106 ALA H H 7.529 0.020 1 548 106 106 ALA C C 178.284 0.3 1 549 106 106 ALA CA C 54.598 0.3 1 550 106 106 ALA CB C 17.515 0.3 1 551 106 106 ALA N N 121.165 0.3 1 552 107 107 PHE H H 7.974 0.020 1 553 107 107 PHE C C 176.390 0.3 1 554 107 107 PHE CA C 60.173 0.3 1 555 107 107 PHE CB C 37.087 0.3 1 556 107 107 PHE N N 119.242 0.3 1 557 108 108 PHE H H 7.946 0.020 1 558 108 108 PHE C C 177.640 0.3 1 559 108 108 PHE CA C 62.424 0.3 1 560 108 108 PHE CB C 35.346 0.3 1 561 108 108 PHE N N 120.009 0.3 1 562 109 109 SER H H 8.424 0.020 1 563 109 109 SER C C 177.770 0.3 1 564 109 109 SER CA C 63.349 0.3 1 565 109 109 SER N N 114.631 0.3 1 566 110 110 PHE H H 9.052 0.020 1 567 110 110 PHE C C 176.708 0.3 1 568 110 110 PHE CA C 59.614 0.3 1 569 110 110 PHE CB C 37.444 0.3 1 570 110 110 PHE N N 124.230 0.3 1 571 111 111 GLY H H 7.926 0.020 1 572 111 111 GLY C C 176.795 0.3 1 573 111 111 GLY CA C 47.376 0.3 1 574 111 111 GLY N N 105.893 0.3 1 575 112 112 GLY H H 8.799 0.020 1 576 112 112 GLY C C 174.650 0.3 1 577 112 112 GLY CA C 47.305 0.3 1 578 112 112 GLY N N 107.410 0.3 1 579 113 113 ALA H H 8.212 0.020 1 580 113 113 ALA C C 181.300 0.3 1 581 113 113 ALA CA C 54.527 0.3 1 582 113 113 ALA CB C 17.483 0.3 1 583 113 113 ALA N N 124.313 0.3 1 584 114 114 LEU H H 8.161 0.020 1 585 114 114 LEU HD1 H 0.699 0.020 1 586 114 114 LEU HD2 H 0.654 0.020 1 587 114 114 LEU C C 180.286 0.3 1 588 114 114 LEU CA C 56.982 0.3 1 589 114 114 LEU CB C 41.017 0.3 1 590 114 114 LEU CD1 C 22.638 0.3 1 591 114 114 LEU CD2 C 23.031 0.3 1 592 114 114 LEU N N 118.878 0.3 1 593 115 115 CYS H H 8.070 0.020 1 594 115 115 CYS C C 176.087 0.3 1 595 115 115 CYS CA C 63.944 0.3 1 596 115 115 CYS CB C 25.635 0.3 1 597 115 115 CYS N N 119.002 0.3 1 598 116 116 VAL H H 7.995 0.020 1 599 116 116 VAL HG1 H 0.895 0.020 1 600 116 116 VAL HG2 H 0.895 0.020 1 601 116 116 VAL C C 177.494 0.3 1 602 116 116 VAL CA C 66.762 0.3 1 603 116 116 VAL CB C 30.763 0.3 1 604 116 116 VAL CG1 C 21.663 0.3 1 605 116 116 VAL N N 118.737 0.3 1 606 117 117 GLU H H 8.059 0.020 1 607 117 117 GLU C C 178.424 0.3 1 608 117 117 GLU CA C 58.760 0.3 1 609 117 117 GLU CB C 28.054 0.3 1 610 117 117 GLU N N 118.886 0.3 1 611 118 118 SER H H 7.626 0.020 1 612 118 118 SER C C 175.607 0.3 1 613 118 118 SER CA C 62.638 0.3 1 614 118 118 SER CB C 61.061 0.3 1 615 118 118 SER N N 113.417 0.3 1 616 119 119 VAL H H 7.297 0.020 1 617 119 119 VAL HG1 H 0.192 0.020 1 618 119 119 VAL HG2 H -0.038 0.020 1 619 119 119 VAL C C 179.713 0.3 1 620 119 119 VAL CA C 66.225 0.3 1 621 119 119 VAL CB C 30.079 0.3 1 622 119 119 VAL CG1 C 22.179 0.3 1 623 119 119 VAL CG2 C 20.735 0.3 1 624 119 119 VAL N N 120.612 0.3 1 625 120 120 ASP H H 8.264 0.020 1 626 120 120 ASP C C 178.057 0.3 1 627 120 120 ASP CA C 56.989 0.3 1 628 120 120 ASP CB C 39.923 0.3 1 629 120 120 ASP N N 122.546 0.3 1 630 121 121 LYS H H 7.558 0.020 1 631 121 121 LYS C C 175.159 0.3 1 632 121 121 LYS CA C 55.260 0.3 1 633 121 121 LYS CB C 30.775 0.3 1 634 121 121 LYS N N 115.636 0.3 1 635 122 122 GLU H H 7.826 0.020 1 636 122 122 GLU C C 176.109 0.3 1 637 122 122 GLU CA C 57.307 0.3 1 638 122 122 GLU CB C 25.332 0.3 1 639 122 122 GLU N N 113.915 0.3 1 640 124 124 GLN H H 8.626 0.020 1 641 124 124 GLN C C 177.640 0.3 1 642 124 124 GLN CA C 59.472 0.3 1 643 124 124 GLN CB C 26.490 0.3 1 644 124 124 GLN N N 119.233 0.3 1 645 125 125 VAL H H 7.870 0.020 1 646 125 125 VAL HG1 H 0.793 0.020 1 647 125 125 VAL HG2 H 0.731 0.020 1 648 125 125 VAL C C 175.826 0.3 1 649 125 125 VAL CA C 63.136 0.3 1 650 125 125 VAL CB C 30.297 0.3 1 651 125 125 VAL CG1 C 19.833 0.3 1 652 125 125 VAL CG2 C 19.515 0.3 1 653 125 125 VAL N N 117.011 0.3 1 654 126 126 LEU H H 7.747 0.020 1 655 126 126 LEU HD1 H 0.600 0.020 1 656 126 126 LEU HD2 H 0.524 0.020 1 657 126 126 LEU C C 178.096 0.3 1 658 126 126 LEU CA C 55.085 0.3 1 659 126 126 LEU CB C 40.273 0.3 1 660 126 126 LEU CD1 C 23.401 0.3 1 661 126 126 LEU CD2 C 22.199 0.3 1 662 126 126 LEU N N 117.058 0.3 1 663 127 127 VAL H H 7.306 0.020 1 664 127 127 VAL HG1 H 0.294 0.020 1 665 127 127 VAL HG2 H 0.224 0.020 1 666 127 127 VAL C C 177.150 0.3 1 667 127 127 VAL CA C 67.156 0.3 1 668 127 127 VAL CB C 29.753 0.3 1 669 127 127 VAL CG1 C 22.610 0.3 1 670 127 127 VAL CG2 C 21.129 0.3 1 671 127 127 VAL N N 119.457 0.3 1 672 128 128 SER H H 8.237 0.020 1 673 128 128 SER C C 177.222 0.3 1 674 128 128 SER CA C 60.752 0.3 1 675 128 128 SER CB C 61.605 0.3 1 676 128 128 SER N N 110.647 0.3 1 677 129 129 ARG H H 6.564 0.020 1 678 129 129 ARG C C 175.802 0.3 1 679 129 129 ARG CA C 58.227 0.3 1 680 129 129 ARG CB C 28.199 0.3 1 681 129 129 ARG N N 123.100 0.3 1 682 130 130 ILE H H 7.955 0.020 1 683 130 130 ILE HD1 H 0.370 0.020 1 684 130 130 ILE C C 178.156 0.3 1 685 130 130 ILE CA C 64.346 0.3 1 686 130 130 ILE CB C 36.682 0.3 1 687 130 130 ILE CG1 C 28.327 0.3 1 688 130 130 ILE CD1 C 13.964 0.3 1 689 130 130 ILE N N 118.182 0.3 1 690 131 131 ALA H H 7.582 0.020 1 691 131 131 ALA C C 179.593 0.3 1 692 131 131 ALA CA C 54.598 0.3 1 693 131 131 ALA CB C 17.388 0.3 1 694 131 131 ALA N N 119.029 0.3 1 695 132 132 ALA H H 7.224 0.020 1 696 132 132 ALA C C 181.095 0.3 1 697 132 132 ALA CA C 54.598 0.3 1 698 132 132 ALA CB C 16.701 0.3 1 699 132 132 ALA N N 120.336 0.3 1 700 133 133 TRP H H 8.925 0.020 1 701 133 133 TRP HE1 H 10.018 0.020 1 702 133 133 TRP C C 179.698 0.3 1 703 133 133 TRP CA C 57.302 0.3 1 704 133 133 TRP CB C 27.655 0.3 1 705 133 133 TRP N N 121.194 0.3 1 706 133 133 TRP NE1 N 126.300 0.3 1 707 134 134 MET H H 8.863 0.020 1 708 134 134 MET C C 178.277 0.3 1 709 134 134 MET CA C 59.578 0.3 1 710 134 134 MET CB C 33.559 0.3 1 711 134 134 MET N N 116.987 0.3 1 712 135 135 ALA H H 8.152 0.020 1 713 135 135 ALA C C 179.298 0.3 1 714 135 135 ALA CA C 55.433 0.3 1 715 135 135 ALA CB C 16.637 0.3 1 716 135 135 ALA N N 120.523 0.3 1 717 136 136 THR H H 8.532 0.020 1 718 136 136 THR C C 175.106 0.3 1 719 136 136 THR CA C 66.729 0.3 1 720 136 136 THR CB C 68.441 0.3 1 721 136 136 THR N N 116.715 0.3 1 722 137 137 TYR H H 8.809 0.020 1 723 137 137 TYR C C 179.592 0.3 1 724 137 137 TYR CA C 63.065 0.3 1 725 137 137 TYR CB C 37.988 0.3 1 726 137 137 TYR N N 123.204 0.3 1 727 138 138 LEU H H 8.742 0.020 1 728 138 138 LEU HD1 H 1.012 0.020 1 729 138 138 LEU HD2 H 1.000 0.020 1 730 138 138 LEU C C 178.385 0.3 1 731 138 138 LEU CA C 58.938 0.3 1 732 138 138 LEU CB C 41.708 0.3 1 733 138 138 LEU CD1 C 25.503 0.3 1 734 138 138 LEU CD2 C 25.781 0.3 1 735 138 138 LEU N N 119.247 0.3 1 736 139 139 ASN H H 8.307 0.020 1 737 139 139 ASN C C 176.417 0.3 1 738 139 139 ASN CA C 56.448 0.3 1 739 139 139 ASN CB C 38.652 0.3 1 740 139 139 ASN N N 117.122 0.3 1 741 140 140 ASP H H 8.439 0.020 1 742 140 140 ASP C C 177.919 0.3 1 743 140 140 ASP CA C 55.953 0.3 1 744 140 140 ASP CB C 39.386 0.3 1 745 140 140 ASP N N 115.394 0.3 1 746 141 141 HIS H H 8.043 0.020 1 747 141 141 HIS C C 175.949 0.3 1 748 141 141 HIS CA C 56.057 0.3 1 749 141 141 HIS CB C 29.908 0.3 1 750 141 141 HIS N N 111.695 0.3 1 751 142 142 LEU H H 7.198 0.020 1 752 142 142 LEU HD1 H 0.117 0.020 1 753 142 142 LEU HD2 H -0.392 0.020 1 754 142 142 LEU C C 176.530 0.3 1 755 142 142 LEU CA C 55.309 0.3 1 756 142 142 LEU CB C 42.338 0.3 1 757 142 142 LEU CD1 C 24.152 0.3 1 758 142 142 LEU CD2 C 21.355 0.3 1 759 142 142 LEU N N 117.054 0.3 1 760 143 143 GLU H H 8.565 0.020 1 761 143 143 GLU C C 173.964 0.3 1 762 143 143 GLU CA C 60.254 0.3 1 763 143 143 GLU CB C 26.257 0.3 1 764 143 143 GLU N N 121.335 0.3 1 765 144 144 PRO N N 134.541 0.3 1 766 145 145 TRP H H 7.078 0.020 1 767 145 145 TRP HE1 H 9.938 0.020 1 768 145 145 TRP C C 179.526 0.3 1 769 145 145 TRP CA C 61.606 0.3 1 770 145 145 TRP CB C 27.888 0.3 1 771 145 145 TRP N N 117.973 0.3 1 772 145 145 TRP NE1 N 128.528 0.3 1 773 146 146 ILE H H 8.389 0.020 1 774 146 146 ILE HD1 H 0.446 0.020 1 775 146 146 ILE C C 179.110 0.3 1 776 146 146 ILE CA C 65.334 0.3 1 777 146 146 ILE CB C 36.822 0.3 1 778 146 146 ILE CG1 C 27.324 0.3 1 779 146 146 ILE CD1 C 13.208 0.3 1 780 146 146 ILE N N 122.101 0.3 1 781 147 147 GLN H H 8.376 0.020 1 782 147 147 GLN C C 179.526 0.3 1 783 147 147 GLN CA C 58.013 0.3 1 784 147 147 GLN CB C 26.723 0.3 1 785 147 147 GLN N N 116.344 0.3 1 786 148 148 GLU H H 7.504 0.020 1 787 148 148 GLU C C 176.880 0.3 1 788 148 148 GLU CA C 57.373 0.3 1 789 148 148 GLU CB C 28.432 0.3 1 790 148 148 GLU N N 118.913 0.3 1 791 149 149 ASN H H 7.070 0.020 1 792 149 149 ASN C C 173.964 0.3 1 793 149 149 ASN CA C 53.246 0.3 1 794 149 149 ASN CB C 37.133 0.3 1 795 149 149 ASN N N 116.616 0.3 1 796 150 150 GLY H H 7.313 0.020 1 797 150 150 GLY C C 176.022 0.3 1 798 150 150 GLY CA C 45.242 0.3 1 799 150 150 GLY N N 104.750 0.3 1 800 151 151 GLY H H 8.452 0.020 1 801 151 151 GLY C C 173.449 0.3 1 802 151 151 GLY CA C 44.032 0.3 1 803 151 151 GLY N N 108.385 0.3 1 804 152 152 TRP H H 8.644 0.020 1 805 152 152 TRP HE1 H 10.476 0.020 1 806 152 152 TRP C C 178.571 0.3 1 807 152 152 TRP CA C 60.077 0.3 1 808 152 152 TRP CB C 28.588 0.3 1 809 152 152 TRP N N 118.092 0.3 1 810 152 152 TRP NE1 N 128.742 0.3 1 811 153 153 ASP H H 8.827 0.020 1 812 153 153 ASP C C 179.796 0.3 1 813 153 153 ASP CA C 57.302 0.3 1 814 153 153 ASP CB C 39.231 0.3 1 815 153 153 ASP N N 117.758 0.3 1 816 154 154 THR H H 7.494 0.020 1 817 154 154 THR C C 175.352 0.3 1 818 154 154 THR CA C 65.910 0.3 1 819 154 154 THR CB C 67.712 0.3 1 820 154 154 THR N N 116.817 0.3 1 821 155 155 PHE H H 6.477 0.020 1 822 155 155 PHE C C 176.831 0.3 1 823 155 155 PHE CA C 61.286 0.3 1 824 155 155 PHE CB C 36.667 0.3 1 825 155 155 PHE N N 122.196 0.3 1 826 156 156 VAL H H 7.788 0.020 1 827 156 156 VAL HG1 H 0.986 0.020 1 828 156 156 VAL HG2 H 0.747 0.020 1 829 156 156 VAL C C 178.497 0.3 1 830 156 156 VAL CA C 66.231 0.3 1 831 156 156 VAL CB C 30.685 0.3 1 832 156 156 VAL CG1 C 24.025 0.3 1 833 156 156 VAL CG2 C 21.252 0.3 1 834 156 156 VAL N N 117.387 0.3 1 835 157 157 GLU H H 7.409 0.020 1 836 157 157 GLU C C 178.399 0.3 1 837 157 157 GLU CA C 58.760 0.3 1 838 157 157 GLU CB C 28.277 0.3 1 839 157 157 GLU N N 119.876 0.3 1 840 158 158 LEU H H 7.584 0.020 1 841 158 158 LEU HD1 H 0.737 0.020 1 842 158 158 LEU HD2 H 0.712 0.020 1 843 158 158 LEU C C 178.595 0.3 1 844 158 158 LEU CA C 56.377 0.3 1 845 158 158 LEU CB C 42.571 0.3 1 846 158 158 LEU CD1 C 25.091 0.3 1 847 158 158 LEU CD2 C 22.236 0.3 1 848 158 158 LEU N N 117.194 0.3 1 849 159 159 TYR H H 8.099 0.020 1 850 159 159 TYR C C 177.032 0.3 1 851 159 159 TYR CA C 59.116 0.3 1 852 159 159 TYR CB C 37.599 0.3 1 853 159 159 TYR N N 115.549 0.3 1 854 160 160 GLY H H 8.020 0.020 1 855 160 160 GLY C C 173.973 0.3 1 856 160 160 GLY CA C 45.064 0.3 1 857 160 160 GLY N N 108.334 0.3 1 858 161 161 ASN H H 8.327 0.020 1 859 161 161 ASN C C 175.513 0.3 1 860 161 161 ASN CA C 53.104 0.3 1 861 161 161 ASN CB C 38.203 0.3 1 862 161 161 ASN N N 118.189 0.3 1 863 162 162 ASN H H 8.363 0.020 1 864 162 162 ASN C C 175.690 0.3 1 865 162 162 ASN CA C 53.424 0.3 1 866 162 162 ASN CB C 38.203 0.3 1 867 162 162 ASN N N 119.022 0.3 1 868 163 163 ALA H H 8.103 0.020 1 869 163 163 ALA C C 178.598 0.3 1 870 163 163 ALA CA C 53.238 0.3 1 871 163 163 ALA CB C 17.611 0.3 1 872 163 163 ALA N N 123.275 0.3 1 873 164 164 ALA H H 8.053 0.020 1 874 164 164 ALA C C 178.642 0.3 1 875 164 164 ALA CA C 52.584 0.3 1 876 164 164 ALA CB C 17.819 0.3 1 877 164 164 ALA N N 121.521 0.3 1 878 165 165 ALA H H 7.949 0.020 1 879 165 165 ALA C C 179.124 0.3 1 880 165 165 ALA CA C 53.139 0.3 1 881 165 165 ALA CB C 17.978 0.3 1 882 165 165 ALA N N 122.101 0.3 1 883 166 166 GLU H H 8.202 0.020 1 884 166 166 GLU C C 177.664 0.3 1 885 166 166 GLU CA C 57.088 0.3 1 886 166 166 GLU CB C 28.354 0.3 1 887 166 166 GLU N N 118.381 0.3 1 888 167 167 SER H H 8.029 0.020 1 889 167 167 SER C C 175.312 0.3 1 890 167 167 SER CA C 58.831 0.3 1 891 167 167 SER CB C 62.537 0.3 1 892 167 167 SER N N 115.193 0.3 1 893 168 168 ARG H H 7.967 0.020 1 894 168 168 ARG C C 176.880 0.3 1 895 168 168 ARG CA C 56.163 0.3 1 896 168 168 ARG CB C 29.209 0.3 1 897 168 168 ARG N N 121.696 0.3 1 898 169 169 LYS H H 8.011 0.020 1 899 169 169 LYS C C 177.640 0.3 1 900 169 169 LYS CA C 56.697 0.3 1 901 169 169 LYS CB C 31.462 0.3 1 902 169 169 LYS N N 120.917 0.3 1 903 170 170 GLY H H 8.329 0.020 1 904 170 170 GLY C C 174.479 0.3 1 905 170 170 GLY CA C 45.064 0.3 1 906 170 170 GLY N N 109.155 0.3 1 907 171 171 GLN H H 8.035 0.020 1 908 171 171 GLN C C 176.463 0.3 1 909 171 171 GLN CA C 55.666 0.3 1 910 171 171 GLN CB C 28.199 0.3 1 911 171 171 GLN N N 119.292 0.3 1 912 172 172 GLU H H 8.405 0.020 1 913 172 172 GLU C C 176.414 0.3 1 914 172 172 GLU CA C 56.341 0.3 1 915 172 172 GLU CB C 28.821 0.3 1 916 172 172 GLU N N 121.703 0.3 1 917 173 173 ARG H H 8.335 0.020 1 918 173 173 ARG C C 176.365 0.3 1 919 173 173 ARG CA C 56.199 0.3 1 920 173 173 ARG CB C 29.131 0.3 1 921 173 173 ARG N N 121.852 0.3 1 922 174 174 LEU H H 8.082 0.020 1 923 174 174 LEU HD1 H 0.770 0.020 1 924 174 174 LEU HD2 H 0.770 0.020 1 925 174 174 LEU C C 176.523 0.3 1 926 174 174 LEU CA C 54.768 0.3 1 927 174 174 LEU CB C 40.784 0.3 1 928 174 174 LEU CD2 C 24.600 0.3 1 929 174 174 LEU N N 122.640 0.3 1 930 175 175 GLU H H 7.785 0.020 1 931 175 175 GLU C C 181.029 0.3 1 932 175 175 GLU CA C 57.398 0.3 1 933 175 175 GLU CB C 30.050 0.3 1 934 175 175 GLU N N 125.909 0.3 1 stop_ save_