data_18793 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of BCL-xL in complex with PUMA BH3 peptide ; _BMRB_accession_number 18793 _BMRB_flat_file_name bmr18793.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 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 355 "13C chemical shifts" 541 "15N chemical shifts" 173 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 18792 'BCL-xL, apo form' 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 in complex with PUMA BH3 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BCL-xL_comp $BCL-xL_comp PUMA_BH3 $PUMA_BH3 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_comp _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BCL-xL_comp _Molecular_mass 19845.008 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 180 _Mol_residue_sequence ; MSAMSQSNRELVVDFLSYKL SQKGYSWSQFSDVEENRTEA PEGTESEAVKQALREAGDEF ELRYRRAFSDLTSQLHITPG TAYQSFEQVVNELFRDGVNW GRIVAFFSFGGALCVESVDK EMQVLVSRIAAWMATYLNDH LEPWIQENGGWDTFVELYGN NAAAESRKGQERLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . SER 3 . ALA 4 1 MET 5 2 SER 6 3 GLN 7 4 SER 8 5 ASN 9 6 ARG 10 7 GLU 11 8 LEU 12 9 VAL 13 10 VAL 14 11 ASP 15 12 PHE 16 13 LEU 17 14 SER 18 15 TYR 19 16 LYS 20 17 LEU 21 18 SER 22 19 GLN 23 20 LYS 24 21 GLY 25 22 TYR 26 23 SER 27 24 TRP 28 25 SER 29 26 GLN 30 27 PHE 31 28 SER 32 29 ASP 33 30 VAL 34 31 GLU 35 32 GLU 36 33 ASN 37 34 ARG 38 35 THR 39 36 GLU 40 37 ALA 41 38 PRO 42 39 GLU 43 40 GLY 44 41 THR 45 42 GLU 46 43 SER 47 44 GLU 48 85 ALA 49 86 VAL 50 87 LYS 51 88 GLN 52 89 ALA 53 90 LEU 54 91 ARG 55 92 GLU 56 93 ALA 57 94 GLY 58 95 ASP 59 96 GLU 60 97 PHE 61 98 GLU 62 99 LEU 63 100 ARG 64 101 TYR 65 102 ARG 66 103 ARG 67 104 ALA 68 105 PHE 69 106 SER 70 107 ASP 71 108 LEU 72 109 THR 73 110 SER 74 111 GLN 75 112 LEU 76 113 HIS 77 114 ILE 78 115 THR 79 116 PRO 80 117 GLY 81 118 THR 82 119 ALA 83 120 TYR 84 121 GLN 85 122 SER 86 123 PHE 87 124 GLU 88 125 GLN 89 126 VAL 90 127 VAL 91 128 ASN 92 129 GLU 93 130 LEU 94 131 PHE 95 132 ARG 96 133 ASP 97 134 GLY 98 135 VAL 99 136 ASN 100 137 TRP 101 138 GLY 102 139 ARG 103 140 ILE 104 141 VAL 105 142 ALA 106 143 PHE 107 144 PHE 108 145 SER 109 146 PHE 110 147 GLY 111 148 GLY 112 149 ALA 113 150 LEU 114 151 CYS 115 152 VAL 116 153 GLU 117 154 SER 118 155 VAL 119 156 ASP 120 157 LYS 121 158 GLU 122 159 MET 123 160 GLN 124 161 VAL 125 162 LEU 126 163 VAL 127 164 SER 128 165 ARG 129 166 ILE 130 167 ALA 131 168 ALA 132 169 TRP 133 170 MET 134 171 ALA 135 172 THR 136 173 TYR 137 174 LEU 138 175 ASN 139 176 ASP 140 177 HIS 141 178 LEU 142 179 GLU 143 180 PRO 144 181 TRP 145 182 ILE 146 183 GLN 147 184 GLU 148 185 ASN 149 186 GLY 150 187 GLY 151 188 TRP 152 189 ASP 153 190 THR 154 191 PHE 155 192 VAL 156 193 GLU 157 194 LEU 158 195 TYR 159 196 GLY 160 197 ASN 161 198 ASN 162 199 ALA 163 200 ALA 164 201 ALA 165 202 GLU 166 203 SER 167 204 ARG 168 205 LYS 169 206 GLY 170 207 GLN 171 208 GLU 172 209 ARG 173 210 LEU 174 211 GLU 175 . HIS 176 . HIS 177 . HIS 178 . HIS 179 . HIS 180 . 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_ save_PUMA_BH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PUMA_BH3 _Molecular_mass 3053.351 _Mol_thiol_state 'not present' _Details . _Residue_count 25 _Mol_residue_sequence ; EEQWAREIGAQLRRMADDLN AQYER ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLU 2 69 GLU 3 70 GLN 4 71 TRP 5 72 ALA 6 73 ARG 7 74 GLU 8 75 ILE 9 76 GLY 10 77 ALA 11 78 GLN 12 79 LEU 13 80 ARG 14 81 ARG 15 82 MET 16 83 ALA 17 84 ASP 18 85 ASP 19 86 LEU 20 87 ASN 21 88 ALA 22 89 GLN 23 90 TYR 24 91 GLU 25 92 ARG 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 AAK39543 'PUMA beta [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_comp Human 9606 Eukaryota Metazoa Homo sapiens 'BCL2-like 1' $PUMA_BH3 Human 9606 Eukaryota Metazoa Homo sapiens 'BCL2 binding component 3' 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_comp 'recombinant technology' . . . BL21 DE3 pET28 $PUMA_BH3 'chemical synthesis' . . . . . . 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_comp 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' $PUMA_BH3 0.9 mM 'natural abundance' stop_ save_ save_sample_2 _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_comp 0.9 mM '[U-100% 13C; U-100% 15N]' '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' $PUMA_BH3 0.9 mM '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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_14N_edited_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY 14N edited' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14N_edited_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY 14N edited' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_13 _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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BCL-xL_comp _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 4 MET H H 8.288 0.020 1 2 1 4 MET C C 176.466 0.3 1 3 1 4 MET CA C 54.999 0.3 1 4 1 4 MET CB C 31.334 0.3 1 5 1 4 MET N N 120.233 0.3 1 6 2 5 SER H H 8.191 0.020 1 7 2 5 SER C C 175.585 0.3 1 8 2 5 SER CA C 58.221 0.3 1 9 2 5 SER CB C 62.221 0.3 1 10 2 5 SER N N 117.150 0.3 1 11 3 6 GLN H H 8.334 0.020 1 12 3 6 GLN C C 176.703 0.3 1 13 3 6 GLN CA C 55.888 0.3 1 14 3 6 GLN CB C 27.445 0.3 1 15 3 6 GLN N N 122.952 0.3 1 16 4 7 SER H H 8.300 0.020 1 17 4 7 SER C C 176.059 0.3 1 18 4 7 SER CA C 59.443 0.3 1 19 4 7 SER CB C 61.888 0.3 1 20 4 7 SER N N 117.024 0.3 1 21 5 8 ASN H H 8.517 0.020 1 22 5 8 ASN C C 177.049 0.3 1 23 5 8 ASN CA C 55.110 0.3 1 24 5 8 ASN CB C 37.454 0.3 1 25 5 8 ASN N N 122.025 0.3 1 26 6 9 ARG H H 8.194 0.020 1 27 6 9 ARG C C 177.144 0.3 1 28 6 9 ARG CA C 57.366 0.3 1 29 6 9 ARG CB C 28.348 0.3 1 30 6 9 ARG N N 119.117 0.3 1 31 7 10 GLU H H 7.902 0.020 1 32 7 10 GLU C C 179.178 0.3 1 33 7 10 GLU CA C 58.332 0.3 1 34 7 10 GLU CB C 28.112 0.3 1 35 7 10 GLU N N 117.987 0.3 1 36 8 11 LEU H H 7.690 0.020 1 37 8 11 LEU HD1 H 0.058 0.020 1 38 8 11 LEU C C 178.161 0.3 1 39 8 11 LEU CA C 56.999 0.3 1 40 8 11 LEU CB C 40.222 0.3 1 41 8 11 LEU CD1 C 20.726 0.3 1 42 8 11 LEU N N 120.359 0.3 1 43 9 12 VAL H H 7.512 0.020 1 44 9 12 VAL HG1 H 0.986 0.020 1 45 9 12 VAL C C 176.839 0.3 1 46 9 12 VAL CA C 66.554 0.3 1 47 9 12 VAL CB C 31.001 0.3 1 48 9 12 VAL CG1 C 23.288 0.3 1 49 9 12 VAL N N 117.926 0.3 1 50 10 13 VAL H H 8.254 0.020 1 51 10 13 VAL HG1 H 0.668 0.020 2 52 10 13 VAL HG2 H -0.087 0.020 2 53 10 13 VAL C C 178.364 0.3 1 54 10 13 VAL CA C 65.999 0.3 1 55 10 13 VAL CB C 30.112 0.3 1 56 10 13 VAL CG1 C 23.451 0.3 1 57 10 13 VAL CG2 C 19.365 0.3 1 58 10 13 VAL N N 117.730 0.3 1 59 11 14 ASP H H 8.029 0.020 1 60 11 14 ASP C C 177.212 0.3 1 61 11 14 ASP CA C 57.999 0.3 1 62 11 14 ASP CB C 42.111 0.3 1 63 11 14 ASP N N 121.346 0.3 1 64 12 15 PHE H H 8.120 0.020 1 65 12 15 PHE C C 177.890 0.3 1 66 12 15 PHE CA C 62.110 0.3 1 67 12 15 PHE CB C 38.778 0.3 1 68 12 15 PHE N N 120.632 0.3 1 69 13 16 LEU H H 8.770 0.020 1 70 13 16 LEU HD1 H 0.833 0.020 2 71 13 16 LEU HD2 H 1.092 0.020 2 72 13 16 LEU C C 179.280 0.3 1 73 13 16 LEU CA C 57.555 0.3 1 74 13 16 LEU CB C 40.222 0.3 1 75 13 16 LEU CD1 C 23.838 0.3 1 76 13 16 LEU CD2 C 26.066 0.3 1 77 13 16 LEU N N 117.068 0.3 1 78 14 17 SER H H 8.407 0.020 1 79 14 17 SER C C 176.941 0.3 1 80 14 17 SER CA C 61.777 0.3 1 81 14 17 SER CB C 60.824 0.3 1 82 14 17 SER N N 114.398 0.3 1 83 15 18 TYR H H 8.129 0.020 1 84 15 18 TYR C C 177.991 0.3 1 85 15 18 TYR CA C 59.274 0.3 1 86 15 18 TYR CB C 36.457 0.3 1 87 15 18 TYR N N 125.435 0.3 1 88 16 19 LYS H H 8.150 0.020 1 89 16 19 LYS C C 180.127 0.3 1 90 16 19 LYS CA C 56.221 0.3 1 91 16 19 LYS CB C 28.223 0.3 1 92 16 19 LYS N N 120.549 0.3 1 93 17 20 LEU H H 8.581 0.020 1 94 17 20 LEU HD1 H 0.880 0.020 2 95 17 20 LEU HD2 H 0.874 0.020 2 96 17 20 LEU C C 179.653 0.3 1 97 17 20 LEU CA C 57.777 0.3 1 98 17 20 LEU CB C 39.667 0.3 1 99 17 20 LEU CD1 C 25.741 0.3 1 100 17 20 LEU CD2 C 22.201 0.3 1 101 17 20 LEU N N 118.843 0.3 1 102 18 21 SER H H 8.272 0.020 1 103 18 21 SER C C 178.297 0.3 1 104 18 21 SER CA C 60.492 0.3 1 105 18 21 SER CB C 61.600 0.3 1 106 18 21 SER N N 117.814 0.3 1 107 19 22 GLN H H 7.562 0.020 1 108 19 22 GLN C C 176.941 0.3 1 109 19 22 GLN CA C 57.666 0.3 1 110 19 22 GLN CB C 27.334 0.3 1 111 19 22 GLN N N 123.182 0.3 1 112 20 23 LYS H H 7.114 0.020 1 113 20 23 LYS C C 175.178 0.3 1 114 20 23 LYS CA C 52.999 0.3 1 115 20 23 LYS CB C 31.445 0.3 1 116 20 23 LYS N N 116.732 0.3 1 117 21 24 GLY H H 7.451 0.020 1 118 21 24 GLY C C 173.652 0.3 1 119 21 24 GLY CA C 44.210 0.3 1 120 21 24 GLY N N 105.804 0.3 1 121 22 25 TYR H H 7.769 0.020 1 122 22 25 TYR C C 174.737 0.3 1 123 22 25 TYR CA C 54.666 0.3 1 124 22 25 TYR CB C 39.667 0.3 1 125 22 25 TYR N N 120.097 0.3 1 126 23 26 SER H H 8.483 0.020 1 127 23 26 SER C C 174.262 0.3 1 128 23 26 SER CA C 55.888 0.3 1 129 23 26 SER CB C 63.888 0.3 1 130 23 26 SER N N 115.275 0.3 1 131 24 27 TRP H H 8.928 0.020 1 132 24 27 TRP HE1 H 9.941 0.020 1 133 24 27 TRP C C 176.669 0.3 1 134 24 27 TRP CA C 59.385 0.3 1 135 24 27 TRP CB C 29.479 0.3 1 136 24 27 TRP N N 127.826 0.3 1 137 24 27 TRP NE1 N 129.222 0.3 1 138 25 28 SER H H 8.146 0.020 1 139 25 28 SER C C 174.974 0.3 1 140 25 28 SER CA C 59.332 0.3 1 141 25 28 SER CB C 61.888 0.3 1 142 25 28 SER N N 111.710 0.3 1 143 26 29 GLN H H 7.319 0.020 1 144 26 29 GLN C C 175.991 0.3 1 145 26 29 GLN CA C 56.332 0.3 1 146 26 29 GLN CB C 27.112 0.3 1 147 26 29 GLN N N 119.553 0.3 1 148 27 30 PHE H H 7.109 0.020 1 149 27 30 PHE C C 174.635 0.3 1 150 27 30 PHE CA C 55.555 0.3 1 151 27 30 PHE CB C 38.556 0.3 1 152 27 30 PHE N N 116.264 0.3 1 153 28 31 SER H H 7.058 0.020 1 154 28 31 SER C C 173.313 0.3 1 155 28 31 SER CA C 56.555 0.3 1 156 28 31 SER CB C 62.665 0.3 1 157 28 31 SER N N 114.011 0.3 1 158 29 32 ASP H H 8.220 0.020 1 159 29 32 ASP C C 175.991 0.3 1 160 29 32 ASP CA C 53.333 0.3 1 161 29 32 ASP CB C 39.889 0.3 1 162 29 32 ASP N N 123.008 0.3 1 163 30 33 VAL H H 7.823 0.020 1 164 30 33 VAL HG1 H 0.793 0.020 1 165 30 33 VAL C C 175.788 0.3 1 166 30 33 VAL CA C 61.332 0.3 1 167 30 33 VAL CB C 31.889 0.3 1 168 30 33 VAL CG1 C 20.757 0.3 1 169 30 33 VAL N N 119.570 0.3 1 170 31 34 GLU H H 8.390 0.020 1 171 31 34 GLU C C 176.229 0.3 1 172 31 34 GLU CA C 55.397 0.3 1 173 31 34 GLU CB C 28.704 0.3 1 174 31 34 GLU N N 124.976 0.3 1 175 32 35 GLU H H 8.307 0.020 1 176 32 35 GLU C C 175.788 0.3 1 177 32 35 GLU CA C 55.444 0.3 1 178 32 35 GLU CB C 29.001 0.3 1 179 32 35 GLU N N 122.629 0.3 1 180 33 36 ASN H H 8.386 0.020 1 181 33 36 ASN C C 174.601 0.3 1 182 33 36 ASN CA C 52.555 0.3 1 183 33 36 ASN CB C 37.778 0.3 1 184 33 36 ASN N N 119.996 0.3 1 185 34 37 ARG H H 8.211 0.020 1 186 34 37 ARG C C 176.195 0.3 1 187 34 37 ARG CA C 55.332 0.3 1 188 34 37 ARG CB C 29.334 0.3 1 189 34 37 ARG N N 122.424 0.3 1 190 35 38 THR H H 8.143 0.020 1 191 35 38 THR C C 174.093 0.3 1 192 35 38 THR CA C 60.999 0.3 1 193 35 38 THR CB C 68.887 0.3 1 194 35 38 THR N N 116.319 0.3 1 195 36 39 GLU H H 8.270 0.020 1 196 36 39 GLU C C 175.279 0.3 1 197 36 39 GLU CA C 55.397 0.3 1 198 36 39 GLU CB C 28.815 0.3 1 199 36 39 GLU N N 123.405 0.3 1 200 37 40 ALA H H 8.170 0.020 1 201 37 40 ALA C C 175.279 0.3 1 202 37 40 ALA CA C 49.638 0.3 1 203 37 40 ALA CB C 17.074 0.3 1 204 37 40 ALA N N 126.500 0.3 1 205 39 42 GLU H H 8.480 0.020 1 206 39 42 GLU C C 176.771 0.3 1 207 39 42 GLU CA C 55.999 0.3 1 208 39 42 GLU CB C 29.001 0.3 1 209 39 42 GLU N N 121.397 0.3 1 210 40 43 GLY H H 8.388 0.020 1 211 40 43 GLY C C 174.330 0.3 1 212 40 43 GLY CA C 44.555 0.3 1 213 40 43 GLY N N 110.587 0.3 1 214 41 44 THR H H 8.072 0.020 1 215 41 44 THR C C 175.279 0.3 1 216 41 44 THR CA C 61.332 0.3 1 217 41 44 THR CB C 68.887 0.3 1 218 41 44 THR N N 113.357 0.3 1 219 42 45 GLU H H 8.741 0.020 1 220 42 45 GLU C C 177.076 0.3 1 221 42 45 GLU CA C 56.505 0.3 1 222 42 45 GLU CB C 28.040 0.3 1 223 42 45 GLU N N 123.483 0.3 1 224 43 46 SER H H 8.297 0.020 1 225 43 46 SER C C 175.483 0.3 1 226 43 46 SER CA C 57.999 0.3 1 227 43 46 SER CB C 62.221 0.3 1 228 43 46 SER N N 115.380 0.3 1 229 44 47 GLU H H 8.079 0.020 1 230 44 47 GLU C C 177.754 0.3 1 231 44 47 GLU CA C 58.221 0.3 1 232 44 47 GLU CB C 28.001 0.3 1 233 44 47 GLU N N 123.104 0.3 1 234 85 48 ALA H H 8.050 0.020 1 235 85 48 ALA C C 180.297 0.3 1 236 85 48 ALA CA C 53.999 0.3 1 237 85 48 ALA CB C 17.001 0.3 1 238 85 48 ALA N N 121.082 0.3 1 239 86 49 VAL H H 7.342 0.020 1 240 86 49 VAL HG1 H 0.319 0.020 2 241 86 49 VAL HG2 H 0.857 0.020 2 242 86 49 VAL C C 176.466 0.3 1 243 86 49 VAL CA C 64.999 0.3 1 244 86 49 VAL CB C 30.112 0.3 1 245 86 49 VAL CG1 C 21.481 0.3 1 246 86 49 VAL CG2 C 19.686 0.3 1 247 86 49 VAL N N 118.964 0.3 1 248 87 50 LYS H H 7.312 0.020 1 249 87 50 LYS C C 178.669 0.3 1 250 87 50 LYS CA C 58.443 0.3 1 251 87 50 LYS CB C 30.778 0.3 1 252 87 50 LYS N N 118.061 0.3 1 253 88 51 GLN H H 7.924 0.020 1 254 88 51 GLN C C 177.212 0.3 1 255 88 51 GLN CA C 57.888 0.3 1 256 88 51 GLN CB C 26.890 0.3 1 257 88 51 GLN N N 116.417 0.3 1 258 89 52 ALA H H 7.605 0.020 1 259 89 52 ALA C C 179.076 0.3 1 260 89 52 ALA CA C 53.999 0.3 1 261 89 52 ALA CB C 17.113 0.3 1 262 89 52 ALA N N 120.666 0.3 1 263 90 53 LEU H H 8.283 0.020 1 264 90 53 LEU HD1 H -0.439 0.020 2 265 90 53 LEU HD2 H 0.846 0.020 2 266 90 53 LEU C C 179.178 0.3 1 267 90 53 LEU CA C 57.332 0.3 1 268 90 53 LEU CB C 40.889 0.3 1 269 90 53 LEU CD1 C 22.345 0.3 1 270 90 53 LEU CD2 C 21.488 0.3 1 271 90 53 LEU N N 119.883 0.3 1 272 91 54 ARG H H 8.011 0.020 1 273 91 54 ARG C C 178.432 0.3 1 274 91 54 ARG CA C 59.666 0.3 1 275 91 54 ARG CB C 29.334 0.3 1 276 91 54 ARG N N 118.692 0.3 1 277 92 55 GLU H H 7.802 0.020 1 278 92 55 GLU C C 179.788 0.3 1 279 92 55 GLU CA C 58.110 0.3 1 280 92 55 GLU CB C 27.890 0.3 1 281 92 55 GLU N N 116.799 0.3 1 282 93 56 ALA H H 8.795 0.020 1 283 93 56 ALA C C 180.161 0.3 1 284 93 56 ALA CA C 54.290 0.3 1 285 93 56 ALA CB C 18.071 0.3 1 286 93 56 ALA N N 124.583 0.3 1 287 94 57 GLY H H 8.949 0.020 1 288 94 57 GLY C C 175.673 0.3 1 289 94 57 GLY CA C 46.333 0.3 1 290 94 57 GLY N N 107.341 0.3 1 291 95 58 ASP H H 8.129 0.020 1 292 95 58 ASP C C 175.822 0.3 1 293 95 58 ASP CA C 62.448 0.3 1 294 95 58 ASP CB C 38.604 0.3 1 295 95 58 ASP N N 122.494 0.3 1 296 96 59 GLU H H 8.691 0.020 1 297 96 59 GLU C C 177.367 0.3 1 298 96 59 GLU CA C 57.391 0.3 1 299 96 59 GLU CB C 27.929 0.3 1 300 96 59 GLU N N 123.198 0.3 1 301 97 60 PHE H H 7.939 0.020 1 302 97 60 PHE C C 175.163 0.3 1 303 97 60 PHE CA C 61.888 0.3 1 304 97 60 PHE N N 113.232 0.3 1 305 98 61 GLU H H 8.430 0.020 1 306 98 61 GLU C C 177.867 0.3 1 307 98 61 GLU CA C 58.176 0.3 1 308 98 61 GLU CB C 28.630 0.3 1 309 98 61 GLU N N 117.778 0.3 1 310 99 62 LEU H H 8.147 0.020 1 311 99 62 LEU HD1 H 0.853 0.020 2 312 99 62 LEU HD2 H 1.010 0.020 2 313 99 62 LEU C C 174.414 0.3 1 314 99 62 LEU CA C 61.699 0.3 1 315 99 62 LEU CB C 38.559 0.3 1 316 99 62 LEU CD1 C 24.887 0.3 1 317 99 62 LEU CD2 C 23.764 0.3 1 318 99 62 LEU N N 120.279 0.3 1 319 100 63 ARG H H 8.266 0.020 1 320 100 63 ARG C C 176.243 0.3 1 321 100 63 ARG CA C 55.409 0.3 1 322 100 63 ARG CB C 29.007 0.3 1 323 100 63 ARG N N 122.704 0.3 1 324 101 64 TYR H H 7.057 0.020 1 325 101 64 TYR C C 174.883 0.3 1 326 101 64 TYR CA C 61.125 0.3 1 327 101 64 TYR N N 113.706 0.3 1 328 102 65 ARG H H 8.451 0.020 1 329 102 65 ARG C C 177.982 0.3 1 330 102 65 ARG CA C 55.397 0.3 1 331 102 65 ARG CB C 28.372 0.3 1 332 102 65 ARG N N 125.729 0.3 1 333 103 66 ARG H H 7.946 0.020 1 334 103 66 ARG C C 173.891 0.3 1 335 103 66 ARG CA C 55.598 0.3 1 336 103 66 ARG CB C 28.569 0.3 1 337 103 66 ARG N N 125.081 0.3 1 338 104 67 ALA H H 8.393 0.020 1 339 104 67 ALA C C 173.823 0.3 1 340 104 67 ALA CA C 51.527 0.3 1 341 104 67 ALA CB C 17.628 0.3 1 342 104 67 ALA N N 125.459 0.3 1 343 105 68 PHE H H 8.375 0.020 1 344 105 68 PHE C C 175.254 0.3 1 345 105 68 PHE CA C 55.516 0.3 1 346 105 68 PHE CB C 29.453 0.3 1 347 105 68 PHE N N 123.051 0.3 1 348 106 69 SER H H 8.223 0.020 1 349 106 69 SER C C 173.891 0.3 1 350 106 69 SER CA C 58.360 0.3 1 351 106 69 SER CB C 62.227 0.3 1 352 106 69 SER N N 116.768 0.3 1 353 107 70 ASP H H 7.978 0.020 1 354 107 70 ASP C C 174.777 0.3 1 355 107 70 ASP CA C 58.176 0.3 1 356 107 70 ASP N N 123.072 0.3 1 357 108 71 LEU H H 8.117 0.020 1 358 108 71 LEU HD1 H 0.044 0.020 2 359 108 71 LEU HD2 H 0.859 0.020 2 360 108 71 LEU C C 176.186 0.3 1 361 108 71 LEU CA C 55.444 0.3 1 362 108 71 LEU CB C 38.399 0.3 1 363 108 71 LEU CD1 C 23.906 0.3 1 364 108 71 LEU CD2 C 23.407 0.3 1 365 108 71 LEU N N 120.240 0.3 1 366 109 72 THR H H 8.224 0.020 1 367 109 72 THR C C 173.966 0.3 1 368 109 72 THR CA C 60.999 0.3 1 369 109 72 THR CB C 68.776 0.3 1 370 109 72 THR N N 117.282 0.3 1 371 110 73 SER H H 8.154 0.020 1 372 110 73 SER C C 176.306 0.3 1 373 110 73 SER CA C 61.078 0.3 1 374 110 73 SER CB C 68.998 0.3 1 375 110 73 SER N N 116.754 0.3 1 376 111 74 GLN H H 8.362 0.020 1 377 111 74 GLN C C 175.368 0.3 1 378 111 74 GLN CA C 55.009 0.3 1 379 111 74 GLN CB C 29.600 0.3 1 380 111 74 GLN N N 124.124 0.3 1 381 112 75 LEU H H 7.082 0.020 1 382 112 75 LEU HD1 H -0.090 0.020 2 383 112 75 LEU HD2 H 0.776 0.020 2 384 112 75 LEU C C 175.504 0.3 1 385 112 75 LEU CA C 54.567 0.3 1 386 112 75 LEU CB C 40.574 0.3 1 387 112 75 LEU CD1 C 20.635 0.3 1 388 112 75 LEU CD2 C 25.838 0.3 1 389 112 75 LEU N N 118.186 0.3 1 390 113 76 HIS H H 7.115 0.020 1 391 113 76 HIS C C 176.095 0.3 1 392 113 76 HIS CA C 53.020 0.3 1 393 113 76 HIS CB C 40.205 0.3 1 394 113 76 HIS N N 116.081 0.3 1 395 114 77 ILE H H 7.825 0.020 1 396 114 77 ILE HD1 H 0.734 0.020 1 397 114 77 ILE C C 175.924 0.3 1 398 114 77 ILE CA C 61.133 0.3 1 399 114 77 ILE CB C 40.205 0.3 1 400 114 77 ILE CD1 C 12.862 0.3 1 401 114 77 ILE N N 119.426 0.3 1 402 115 78 THR H H 7.057 0.020 1 403 115 78 THR C C 173.459 0.3 1 404 115 78 THR CA C 56.541 0.3 1 405 115 78 THR CB C 62.486 0.3 1 406 115 78 THR N N 113.922 0.3 1 407 117 80 GLY H H 8.470 0.020 1 408 117 80 GLY C C 174.709 0.3 1 409 117 80 GLY CA C 44.778 0.3 1 410 117 80 GLY N N 109.674 0.3 1 411 118 81 THR H H 7.456 0.020 1 412 118 81 THR C C 175.551 0.3 1 413 118 81 THR CA C 60.443 0.3 1 414 118 81 THR CB C 69.665 0.3 1 415 118 81 THR N N 108.257 0.3 1 416 119 82 ALA H H 7.700 0.020 1 417 119 82 ALA C C 177.381 0.3 1 418 119 82 ALA CA C 55.508 0.3 1 419 119 82 ALA CB C 18.403 0.3 1 420 119 82 ALA N N 126.644 0.3 1 421 120 83 TYR H H 8.732 0.020 1 422 120 83 TYR C C 176.432 0.3 1 423 120 83 TYR CA C 60.665 0.3 1 424 120 83 TYR CB C 35.667 0.3 1 425 120 83 TYR N N 118.342 0.3 1 426 121 84 GLN H H 8.067 0.020 1 427 121 84 GLN C C 178.703 0.3 1 428 121 84 GLN CA C 57.888 0.3 1 429 121 84 GLN CB C 26.556 0.3 1 430 121 84 GLN N N 118.304 0.3 1 431 122 85 SER H H 7.950 0.020 1 432 122 85 SER C C 174.141 0.3 1 433 122 85 SER CA C 61.821 0.3 1 434 122 85 SER CB C 61.821 0.3 1 435 122 85 SER N N 115.707 0.3 1 436 123 86 PHE H H 8.249 0.020 1 437 123 86 PHE C C 175.178 0.3 1 438 123 86 PHE CA C 61.443 0.3 1 439 123 86 PHE CB C 38.111 0.3 1 440 123 86 PHE N N 122.186 0.3 1 441 124 87 GLU H H 8.429 0.020 1 442 124 87 GLU C C 177.822 0.3 1 443 124 87 GLU CA C 58.110 0.3 1 444 124 87 GLU CB C 28.334 0.3 1 445 124 87 GLU N N 117.971 0.3 1 446 125 88 GLN H H 7.729 0.020 1 447 125 88 GLN C C 179.076 0.3 1 448 125 88 GLN CA C 57.777 0.3 1 449 125 88 GLN CB C 27.890 0.3 1 450 125 88 GLN N N 116.466 0.3 1 451 126 89 VAL H H 7.605 0.020 1 452 126 89 VAL HG1 H -0.582 0.020 2 453 126 89 VAL HG2 H 0.726 0.020 2 454 126 89 VAL C C 177.652 0.3 1 455 126 89 VAL CA C 65.999 0.3 1 456 126 89 VAL CB C 30.334 0.3 1 457 126 89 VAL CG1 C 19.740 0.3 1 458 126 89 VAL CG2 C 20.706 0.3 1 459 126 89 VAL N N 118.872 0.3 1 460 127 90 VAL H H 7.693 0.020 1 461 127 90 VAL HG1 H 0.108 0.020 2 462 127 90 VAL HG2 H 0.118 0.020 2 463 127 90 VAL C C 176.805 0.3 1 464 127 90 VAL CA C 65.809 0.3 1 465 127 90 VAL CB C 29.922 0.3 1 466 127 90 VAL CG1 C 21.156 0.3 1 467 127 90 VAL CG2 C 22.278 0.3 1 468 127 90 VAL N N 116.857 0.3 1 469 128 91 ASN H H 8.128 0.020 1 470 128 91 ASN C C 177.856 0.3 1 471 128 91 ASN CA C 54.333 0.3 1 472 128 91 ASN CB C 36.445 0.3 1 473 128 91 ASN N N 116.756 0.3 1 474 129 92 GLU H H 6.951 0.020 1 475 129 92 GLU C C 178.127 0.3 1 476 129 92 GLU CA C 56.888 0.3 1 477 129 92 GLU CB C 28.223 0.3 1 478 129 92 GLU N N 118.891 0.3 1 479 130 93 LEU H H 8.094 0.020 1 480 130 93 LEU HD1 H 0.317 0.020 2 481 130 93 LEU HD2 H 0.771 0.020 2 482 130 93 LEU C C 174.296 0.3 1 483 130 93 LEU CA C 57.059 0.3 1 484 130 93 LEU CB C 40.555 0.3 1 485 130 93 LEU CD1 C 21.232 0.3 1 486 130 93 LEU CD2 C 21.189 0.3 1 487 130 93 LEU N N 124.958 0.3 1 488 131 94 PHE H H 6.815 0.020 1 489 131 94 PHE C C 177.788 0.3 1 490 131 94 PHE CA C 55.444 0.3 1 491 131 94 PHE CB C 36.556 0.3 1 492 131 94 PHE N N 108.419 0.3 1 493 132 95 ARG H H 7.085 0.020 1 494 132 95 ARG C C 177.008 0.3 1 495 132 95 ARG CA C 58.777 0.3 1 496 132 95 ARG CB C 28.445 0.3 1 497 132 95 ARG N N 122.279 0.3 1 498 133 96 ASP H H 8.178 0.020 1 499 133 96 ASP C C 175.686 0.3 1 500 133 96 ASP CA C 52.137 0.3 1 501 133 96 ASP CB C 36.965 0.3 1 502 133 96 ASP N N 125.582 0.3 1 503 134 97 GLY H H 7.176 0.020 1 504 134 97 GLY C C 171.279 0.3 1 505 134 97 GLY CA C 43.778 0.3 1 506 134 97 GLY N N 106.837 0.3 1 507 135 98 VAL H H 7.916 0.020 1 508 135 98 VAL HG1 H -0.693 0.020 2 509 135 98 VAL HG2 H 0.243 0.020 2 510 135 98 VAL C C 173.856 0.3 1 511 135 98 VAL CA C 60.777 0.3 1 512 135 98 VAL CB C 32.556 0.3 1 513 135 98 VAL CG1 C 22.958 0.3 1 514 135 98 VAL CG2 C 20.430 0.3 1 515 135 98 VAL N N 119.120 0.3 1 516 136 99 ASN H H 6.147 0.020 1 517 136 99 ASN C C 174.805 0.3 1 518 136 99 ASN CA C 51.444 0.3 1 519 136 99 ASN CB C 39.111 0.3 1 520 136 99 ASN N N 115.920 0.3 1 521 137 100 TRP H H 8.475 0.020 1 522 137 100 TRP HE1 H 10.126 0.020 1 523 137 100 TRP C C 178.161 0.3 1 524 137 100 TRP CA C 60.110 0.3 1 525 137 100 TRP CB C 29.667 0.3 1 526 137 100 TRP N N 118.802 0.3 1 527 137 100 TRP NE1 N 128.868 0.3 1 528 138 101 GLY H H 8.354 0.020 1 529 138 101 GLY C C 175.585 0.3 1 530 138 101 GLY CA C 47.111 0.3 1 531 138 101 GLY N N 107.364 0.3 1 532 139 102 ARG H H 8.316 0.020 1 533 139 102 ARG C C 177.280 0.3 1 534 139 102 ARG CA C 58.332 0.3 1 535 139 102 ARG CB C 30.001 0.3 1 536 139 102 ARG N N 121.265 0.3 1 537 140 103 ILE H H 7.542 0.020 1 538 140 103 ILE HD1 H 0.223 0.020 1 539 140 103 ILE C C 175.831 0.3 1 540 140 103 ILE CA C 66.221 0.3 1 541 140 103 ILE CB C 36.228 0.3 1 542 140 103 ILE CD1 C 13.464 0.3 1 543 140 103 ILE N N 120.330 0.3 1 544 141 104 VAL H H 7.951 0.020 1 545 141 104 VAL HG1 H 0.373 0.020 2 546 141 104 VAL HG2 H 0.940 0.020 2 547 141 104 VAL C C 177.178 0.3 1 548 141 104 VAL CA C 66.281 0.3 1 549 141 104 VAL CB C 30.557 0.3 1 550 141 104 VAL CG1 C 24.917 0.3 1 551 141 104 VAL CG2 C 22.365 0.3 1 552 141 104 VAL N N 119.232 0.3 1 553 142 105 ALA H H 8.033 0.020 1 554 142 105 ALA C C 180.263 0.3 1 555 142 105 ALA CA C 58.397 0.3 1 556 142 105 ALA CB C 17.182 0.3 1 557 142 105 ALA N N 121.190 0.3 1 558 143 106 PHE H H 7.317 0.020 1 559 143 106 PHE C C 176.369 0.3 1 560 143 106 PHE CA C 59.281 0.3 1 561 143 106 PHE CB C 26.801 0.3 1 562 143 106 PHE N N 118.706 0.3 1 563 144 107 PHE H H 7.982 0.020 1 564 144 107 PHE C C 177.504 0.3 1 565 144 107 PHE CA C 55.156 0.3 1 566 144 107 PHE CB C 36.861 0.3 1 567 144 107 PHE N N 120.457 0.3 1 568 145 108 SER H H 8.478 0.020 1 569 145 108 SER C C 177.163 0.3 1 570 145 108 SER CA C 59.060 0.3 1 571 145 108 SER CB C 58.671 0.3 1 572 145 108 SER N N 121.615 0.3 1 573 146 109 PHE H H 7.904 0.020 1 574 146 109 PHE C C 177.163 0.3 1 575 146 109 PHE CA C 59.796 0.3 1 576 146 109 PHE CB C 35.175 0.3 1 577 146 109 PHE N N 120.267 0.3 1 578 147 110 GLY H H 8.001 0.020 1 579 147 110 GLY C C 176.195 0.3 1 580 147 110 GLY CA C 46.889 0.3 1 581 147 110 GLY N N 107.421 0.3 1 582 148 111 GLY H H 8.865 0.020 1 583 148 111 GLY C C 173.991 0.3 1 584 148 111 GLY CA C 46.777 0.3 1 585 148 111 GLY N N 107.774 0.3 1 586 149 112 ALA H H 8.104 0.020 1 587 149 112 ALA C C 179.449 0.3 1 588 149 112 ALA CA C 56.998 0.3 1 589 149 112 ALA CB C 17.335 0.3 1 590 149 112 ALA N N 124.916 0.3 1 591 150 113 LEU H H 8.056 0.020 1 592 150 113 LEU HD1 H 0.356 0.020 2 593 150 113 LEU HD2 H 0.876 0.020 2 594 150 113 LEU C C 175.578 0.3 1 595 150 113 LEU CA C 56.556 0.3 1 596 150 113 LEU CB C 40.132 0.3 1 597 150 113 LEU CD1 C 21.504 0.3 1 598 150 113 LEU CD2 C 22.945 0.3 1 599 150 113 LEU N N 119.236 0.3 1 600 151 114 CYS H H 7.940 0.020 1 601 151 114 CYS HG H 3.549 0.020 1 602 151 114 CYS C C 178.981 0.3 1 603 151 114 CYS CA C 56.335 0.3 1 604 151 114 CYS CB C 28.937 0.3 1 605 151 114 CYS N N 120.751 0.3 1 606 152 115 VAL H H 8.187 0.020 1 607 152 115 VAL HG1 H 0.703 0.020 2 608 152 115 VAL HG2 H 1.099 0.020 2 609 152 115 VAL C C 177.208 0.3 1 610 152 115 VAL CA C 62.010 0.3 1 611 152 115 VAL CB C 28.495 0.3 1 612 152 115 VAL CG1 C 22.142 0.3 1 613 152 115 VAL CG2 C 22.142 0.3 1 614 152 115 VAL N N 118.050 0.3 1 615 153 116 GLU H H 8.133 0.020 1 616 153 116 GLU C C 178.004 0.3 1 617 153 116 GLU CA C 57.513 0.3 1 618 153 116 GLU CB C 27.980 0.3 1 619 153 116 GLU N N 120.041 0.3 1 620 154 117 SER H H 7.614 0.020 1 621 154 117 SER C C 175.178 0.3 1 622 154 117 SER CA C 62.332 0.3 1 623 154 117 SER CB C 60.777 0.3 1 624 154 117 SER N N 114.216 0.3 1 625 155 118 VAL H H 7.225 0.020 1 626 155 118 VAL HG1 H -0.058 0.020 2 627 155 118 VAL HG2 H 0.104 0.020 2 628 155 118 VAL C C 179.076 0.3 1 629 155 118 VAL CA C 65.776 0.3 1 630 155 118 VAL CB C 30.112 0.3 1 631 155 118 VAL CG1 C 19.392 0.3 1 632 155 118 VAL CG2 C 23.163 0.3 1 633 155 118 VAL N N 121.176 0.3 1 634 156 119 ASP H H 8.194 0.020 1 635 156 119 ASP C C 177.551 0.3 1 636 156 119 ASP CA C 56.555 0.3 1 637 156 119 ASP CB C 40.222 0.3 1 638 156 119 ASP N N 122.742 0.3 1 639 157 120 LYS H H 7.573 0.020 1 640 157 120 LYS C C 174.974 0.3 1 641 157 120 LYS CA C 53.888 0.3 1 642 157 120 LYS CB C 29.890 0.3 1 643 157 120 LYS N N 115.428 0.3 1 644 158 121 GLU H H 7.714 0.020 1 645 158 121 GLU C C 175.822 0.3 1 646 158 121 GLU CA C 56.777 0.3 1 647 158 121 GLU CB C 24.890 0.3 1 648 158 121 GLU N N 114.162 0.3 1 649 159 122 MET H H 8.573 0.020 1 650 159 122 MET C C 176.635 0.3 1 651 159 122 MET CA C 52.666 0.3 1 652 159 122 MET CB C 31.001 0.3 1 653 159 122 MET N N 119.824 0.3 1 654 160 123 GLN H H 8.687 0.020 1 655 160 123 GLN C C 177.042 0.3 1 656 160 123 GLN CA C 59.110 0.3 1 657 160 123 GLN CB C 26.223 0.3 1 658 160 123 GLN N N 119.524 0.3 1 659 161 124 VAL H H 7.821 0.020 1 660 161 124 VAL HG1 H 0.803 0.020 2 661 161 124 VAL HG2 H 0.799 0.020 2 662 161 124 VAL C C 175.279 0.3 1 663 161 124 VAL CA C 62.665 0.3 1 664 161 124 VAL CB C 30.001 0.3 1 665 161 124 VAL CG1 C 19.939 0.3 1 666 161 124 VAL CG2 C 19.313 0.3 1 667 161 124 VAL N N 118.460 0.3 1 668 162 125 LEU H H 7.832 0.020 1 669 162 125 LEU HD1 H 0.343 0.020 2 670 162 125 LEU HD2 H 0.811 0.020 2 671 162 125 LEU C C 177.788 0.3 1 672 162 125 LEU CA C 55.110 0.3 1 673 162 125 LEU CB C 40.222 0.3 1 674 162 125 LEU CD1 C 22.737 0.3 1 675 162 125 LEU CD2 C 22.811 0.3 1 676 162 125 LEU N N 116.533 0.3 1 677 163 126 VAL H H 7.301 0.020 1 678 163 126 VAL HG1 H 0.352 0.020 2 679 163 126 VAL HG2 H 0.811 0.020 2 680 163 126 VAL C C 176.703 0.3 1 681 163 126 VAL CA C 67.221 0.3 1 682 163 126 VAL CB C 29.667 0.3 1 683 163 126 VAL CG1 C 21.224 0.3 1 684 163 126 VAL CG2 C 19.667 0.3 1 685 163 126 VAL N N 119.976 0.3 1 686 164 127 SER H H 8.409 0.020 1 687 164 127 SER C C 177.042 0.3 1 688 164 127 SER CA C 59.888 0.3 1 689 164 127 SER CB C 61.443 0.3 1 690 164 127 SER N N 110.939 0.3 1 691 165 128 ARG H H 6.440 0.020 1 692 165 128 ARG C C 174.907 0.3 1 693 165 128 ARG CA C 57.443 0.3 1 694 165 128 ARG CB C 27.556 0.3 1 695 165 128 ARG N N 122.131 0.3 1 696 166 129 ILE H H 7.954 0.020 1 697 166 129 ILE HD1 H 0.455 0.020 1 698 166 129 ILE C C 177.686 0.3 1 699 166 129 ILE CA C 63.554 0.3 1 700 166 129 ILE CB C 36.445 0.3 1 701 166 129 ILE CD1 C 14.475 0.3 1 702 166 129 ILE N N 118.712 0.3 1 703 167 130 ALA H H 7.316 0.020 1 704 167 130 ALA C C 178.975 0.3 1 705 167 130 ALA CA C 53.777 0.3 1 706 167 130 ALA CB C 16.779 0.3 1 707 167 130 ALA N N 118.576 0.3 1 708 168 131 ALA H H 6.983 0.020 1 709 168 131 ALA C C 180.534 0.3 1 710 168 131 ALA CA C 54.110 0.3 1 711 168 131 ALA CB C 16.446 0.3 1 712 168 131 ALA N N 120.860 0.3 1 713 169 132 TRP H H 8.779 0.020 1 714 169 132 TRP HE1 H 9.750 0.020 1 715 169 132 TRP C C 181.239 0.3 1 716 169 132 TRP CA C 56.999 0.3 1 717 169 132 TRP CB C 26.890 0.3 1 718 169 132 TRP N N 122.131 0.3 1 719 169 132 TRP NE1 N 128.167 0.3 1 720 170 133 MET H H 8.856 0.020 1 721 170 133 MET C C 177.619 0.3 1 722 170 133 MET CA C 58.618 0.3 1 723 170 133 MET CB C 33.201 0.3 1 724 170 133 MET N N 117.521 0.3 1 725 171 134 ALA H H 8.459 0.020 1 726 171 134 ALA C C 178.941 0.3 1 727 171 134 ALA CA C 55.221 0.3 1 728 171 134 ALA CB C 16.113 0.3 1 729 171 134 ALA N N 122.133 0.3 1 730 172 135 THR H H 8.603 0.020 1 731 172 135 THR C C 175.294 0.3 1 732 172 135 THR CA C 66.110 0.3 1 733 172 135 THR CB C 68.221 0.3 1 734 172 135 THR N N 115.507 0.3 1 735 173 136 TYR H H 8.136 0.020 1 736 173 136 TYR C C 178.975 0.3 1 737 173 136 TYR CA C 62.443 0.3 1 738 173 136 TYR CB C 37.445 0.3 1 739 173 136 TYR N N 123.303 0.3 1 740 174 137 LEU H H 8.638 0.020 1 741 174 137 LEU HD1 H 0.004 0.020 2 742 174 137 LEU HD2 H 1.055 0.020 2 743 174 137 LEU C C 177.449 0.3 1 744 174 137 LEU CA C 57.999 0.3 1 745 174 137 LEU CB C 41.222 0.3 1 746 174 137 LEU CD1 C 23.069 0.3 1 747 174 137 LEU CD2 C 23.198 0.3 1 748 174 137 LEU N N 119.906 0.3 1 749 175 138 ASN H H 8.340 0.020 1 750 175 138 ASN C C 175.991 0.3 1 751 175 138 ASN CA C 55.888 0.3 1 752 175 138 ASN CB C 38.111 0.3 1 753 175 138 ASN N N 117.150 0.3 1 754 176 139 ASP H H 8.420 0.020 1 755 176 139 ASP C C 177.178 0.3 1 756 176 139 ASP CA C 55.444 0.3 1 757 176 139 ASP CB C 39.667 0.3 1 758 176 139 ASP N N 115.374 0.3 1 759 177 140 HIS H H 7.850 0.020 1 760 177 140 HIS C C 175.144 0.3 1 761 177 140 HIS CA C 55.221 0.3 1 762 177 140 HIS CB C 29.556 0.3 1 763 177 140 HIS N N 113.458 0.3 1 764 178 141 LEU H H 7.082 0.020 1 765 178 141 LEU HD1 H -0.394 0.020 2 766 178 141 LEU HD2 H 1.063 0.020 2 767 178 141 LEU C C 176.432 0.3 1 768 178 141 LEU CA C 55.332 0.3 1 769 178 141 LEU CB C 41.444 0.3 1 770 178 141 LEU CD1 C 21.654 0.3 1 771 178 141 LEU CD2 C 25.591 0.3 1 772 178 141 LEU N N 117.650 0.3 1 773 179 142 GLU H H 8.579 0.020 1 774 179 142 GLU C C 173.586 0.3 1 775 179 142 GLU CA C 59.666 0.3 1 776 179 142 GLU CB C 25.779 0.3 1 777 179 142 GLU N N 121.897 0.3 1 778 181 144 TRP H H 6.937 0.020 1 779 181 144 TRP HE1 H 9.451 0.020 1 780 181 144 TRP C C 178.907 0.3 1 781 181 144 TRP CA C 60.999 0.3 1 782 181 144 TRP CB C 27.223 0.3 1 783 181 144 TRP N N 118.225 0.3 1 784 181 144 TRP NE1 N 129.925 0.3 1 785 182 145 ILE H H 8.313 0.020 1 786 182 145 ILE HD1 H 0.362 0.020 1 787 182 145 ILE C C 178.805 0.3 1 788 182 145 ILE CA C 64.740 0.3 1 789 182 145 ILE CB C 36.451 0.3 1 790 182 145 ILE CD1 C 13.118 0.3 1 791 182 145 ILE N N 123.186 0.3 1 792 183 146 GLN H H 8.388 0.020 1 793 183 146 GLN C C 179.042 0.3 1 794 183 146 GLN CA C 57.777 0.3 1 795 183 146 GLN CB C 26.779 0.3 1 796 183 146 GLN N N 116.916 0.3 1 797 184 147 GLU H H 7.382 0.020 1 798 184 147 GLU C C 176.432 0.3 1 799 184 147 GLU CA C 56.666 0.3 1 800 184 147 GLU CB C 28.556 0.3 1 801 184 147 GLU N N 119.455 0.3 1 802 185 148 ASN H H 7.033 0.020 1 803 185 148 ASN C C 173.517 0.3 1 804 185 148 ASN CA C 52.444 0.3 1 805 185 148 ASN CB C 36.889 0.3 1 806 185 148 ASN N N 117.528 0.3 1 807 186 149 GLY H H 7.332 0.020 1 808 186 149 GLY C C 175.551 0.3 1 809 186 149 GLY CA C 44.444 0.3 1 810 186 149 GLY N N 105.528 0.3 1 811 187 150 GLY H H 8.402 0.020 1 812 187 150 GLY C C 172.940 0.3 1 813 187 150 GLY CA C 43.333 0.3 1 814 187 150 GLY N N 109.181 0.3 1 815 188 151 TRP H H 8.593 0.020 1 816 188 151 TRP HE1 H 10.493 0.020 1 817 188 151 TRP C C 178.330 0.3 1 818 188 151 TRP CA C 59.443 0.3 1 819 188 151 TRP CB C 28.778 0.3 1 820 188 151 TRP N N 118.526 0.3 1 821 188 151 TRP NE1 N 129.574 0.3 1 822 189 152 ASP H H 8.756 0.020 1 823 189 152 ASP C C 179.110 0.3 1 824 189 152 ASP CA C 56.666 0.3 1 825 189 152 ASP CB C 39.333 0.3 1 826 189 152 ASP N N 117.854 0.3 1 827 190 153 THR H H 7.452 0.020 1 828 190 153 THR C C 174.771 0.3 1 829 190 153 THR CA C 65.332 0.3 1 830 190 153 THR CB C 67.221 0.3 1 831 190 153 THR N N 117.209 0.3 1 832 191 154 PHE H H 6.386 0.020 1 833 191 154 PHE C C 176.296 0.3 1 834 191 154 PHE CA C 60.665 0.3 1 835 191 154 PHE CB C 36.667 0.3 1 836 191 154 PHE N N 122.542 0.3 1 837 192 155 VAL H H 7.855 0.020 1 838 192 155 VAL HG1 H 0.950 0.020 1 839 192 155 VAL C C 178.361 0.3 1 840 192 155 VAL CA C 65.467 0.3 1 841 192 155 VAL CB C 30.334 0.3 1 842 192 155 VAL CG1 C 21.680 0.3 1 843 192 155 VAL N N 118.052 0.3 1 844 193 156 GLU H H 7.350 0.020 1 845 193 156 GLU C C 177.754 0.3 1 846 193 156 GLU CA C 56.221 0.3 1 847 193 156 GLU CB C 27.759 0.3 1 848 193 156 GLU N N 119.747 0.3 1 849 194 157 LEU H H 7.560 0.020 1 850 194 157 LEU HD1 H 0.727 0.020 1 851 194 157 LEU C C 178.108 0.3 1 852 194 157 LEU CA C 57.986 0.3 1 853 194 157 LEU CB C 42.000 0.3 1 854 194 157 LEU CD1 C 22.901 0.3 1 855 194 157 LEU N N 118.512 0.3 1 856 195 158 TYR H H 7.617 0.020 1 857 195 158 TYR C C 176.907 0.3 1 858 195 158 TYR CA C 58.698 0.3 1 859 195 158 TYR CB C 37.554 0.3 1 860 195 158 TYR N N 114.370 0.3 1 861 196 159 GLY H H 7.727 0.020 1 862 196 159 GLY C C 173.957 0.3 1 863 196 159 GLY CA C 44.889 0.3 1 864 196 159 GLY N N 107.891 0.3 1 865 197 160 ASN H H 8.158 0.020 1 866 197 160 ASN C C 175.076 0.3 1 867 197 160 ASN CA C 52.739 0.3 1 868 197 160 ASN CB C 37.454 0.3 1 869 197 160 ASN N N 119.019 0.3 1 870 198 161 ASN H H 8.219 0.020 1 871 198 161 ASN C C 175.415 0.3 1 872 198 161 ASN CA C 53.221 0.3 1 873 198 161 ASN CB C 37.889 0.3 1 874 198 161 ASN N N 119.630 0.3 1 875 199 162 ALA H H 8.145 0.020 1 876 199 162 ALA C C 178.364 0.3 1 877 199 162 ALA CA C 53.071 0.3 1 878 199 162 ALA CB C 17.296 0.3 1 879 199 162 ALA N N 124.007 0.3 1 880 200 163 ALA H H 8.034 0.020 1 881 200 163 ALA C C 178.364 0.3 1 882 200 163 ALA CA C 52.555 0.3 1 883 200 163 ALA CB C 17.113 0.3 1 884 200 163 ALA N N 121.998 0.3 1 885 201 164 ALA H H 7.867 0.020 1 886 201 164 ALA C C 178.907 0.3 1 887 201 164 ALA CA C 52.666 0.3 1 888 201 164 ALA CB C 17.335 0.3 1 889 201 164 ALA N N 122.556 0.3 1 890 202 165 GLU H H 8.192 0.020 1 891 202 165 GLU C C 177.652 0.3 1 892 202 165 GLU CA C 56.888 0.3 1 893 202 165 GLU CB C 28.445 0.3 1 894 202 165 GLU N N 118.978 0.3 1 895 203 166 SER H H 7.999 0.020 1 896 203 166 SER C C 175.110 0.3 1 897 203 166 SER CA C 58.777 0.3 1 898 203 166 SER CB C 62.221 0.3 1 899 203 166 SER N N 115.547 0.3 1 900 204 167 ARG H H 7.877 0.020 1 901 204 167 ARG C C 176.703 0.3 1 902 204 167 ARG CA C 56.221 0.3 1 903 204 167 ARG CB C 29.112 0.3 1 904 204 167 ARG N N 122.144 0.3 1 905 205 168 LYS H H 7.939 0.020 1 906 205 168 LYS C C 177.381 0.3 1 907 205 168 LYS CA C 56.555 0.3 1 908 205 168 LYS CB C 31.334 0.3 1 909 205 168 LYS N N 121.135 0.3 1 910 206 169 GLY H H 8.245 0.020 1 911 206 169 GLY C C 174.364 0.3 1 912 206 169 GLY CA C 44.778 0.3 1 913 206 169 GLY N N 109.474 0.3 1 914 207 170 GLN H H 7.986 0.020 1 915 207 170 GLN C C 176.161 0.3 1 916 207 170 GLN CA C 55.221 0.3 1 917 207 170 GLN CB C 27.890 0.3 1 918 207 170 GLN N N 120.139 0.3 1 919 208 171 GLU H H 8.361 0.020 1 920 208 171 GLU C C 176.466 0.3 1 921 208 171 GLU CA C 56.444 0.3 1 922 208 171 GLU CB C 28.445 0.3 1 923 208 171 GLU N N 121.897 0.3 1 924 209 172 ARG H H 8.129 0.020 1 925 209 172 ARG C C 176.059 0.3 1 926 209 172 ARG CA C 55.444 0.3 1 927 209 172 ARG CB C 29.001 0.3 1 928 209 172 ARG N N 121.545 0.3 1 929 210 173 LEU H H 8.020 0.020 1 930 210 173 LEU HD1 H 0.796 0.020 1 931 210 173 LEU C C 177.110 0.3 1 932 210 173 LEU CA C 54.221 0.3 1 933 210 173 LEU CB C 40.778 0.3 1 934 210 173 LEU CD1 C 24.471 0.3 1 935 210 173 LEU N N 123.069 0.3 1 936 211 174 GLU H H 8.177 0.020 1 937 211 174 GLU C C 176.053 0.3 1 938 211 174 GLU CA C 55.666 0.3 1 939 211 174 GLU CB C 28.778 0.3 1 940 211 174 GLU N N 121.194 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PUMA_BH3 _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 69 2 GLU H H 7.734 0.020 1 2 69 2 GLU HA H 4.169 0.020 1 3 69 2 GLU HB2 H 2.025 0.020 2 4 69 2 GLU HB3 H 1.923 0.020 2 5 69 2 GLU HG2 H 2.263 0.020 2 6 69 2 GLU HG3 H 2.206 0.020 2 7 70 3 GLN H H 7.739 0.020 1 8 70 3 GLN HA H 4.055 0.020 1 9 70 3 GLN HB2 H 2.025 0.020 1 10 70 3 GLN HB3 H 2.025 0.020 1 11 70 3 GLN HG2 H 2.168 0.020 1 12 70 3 GLN HG3 H 2.168 0.020 1 13 71 4 TRP H H 8.009 0.020 1 14 71 4 TRP HA H 3.848 0.020 1 15 71 4 TRP HB2 H 2.976 0.020 2 16 71 4 TRP HB3 H 3.114 0.020 2 17 71 4 TRP HD1 H 7.359 0.020 1 18 71 4 TRP HE1 H 10.270 0.020 1 19 71 4 TRP HE3 H 6.723 0.020 1 20 71 4 TRP HZ2 H 7.510 0.020 1 21 71 4 TRP HZ3 H 7.451 0.020 1 22 71 4 TRP HH2 H 7.037 0.020 1 23 72 5 ALA H H 7.801 0.020 1 24 72 5 ALA HA H 4.236 0.020 1 25 72 5 ALA HB H 1.541 0.020 1 26 73 6 ARG HA H 4.079 0.020 1 27 73 6 ARG HB2 H 1.777 0.020 1 28 73 6 ARG HB3 H 1.777 0.020 1 29 73 6 ARG HG2 H 1.632 0.020 1 30 73 6 ARG HG3 H 1.632 0.020 1 31 74 7 GLU HA H 3.883 0.020 1 32 74 7 GLU HB2 H 1.987 0.020 2 33 74 7 GLU HB3 H 1.915 0.020 2 34 74 7 GLU HG2 H 2.206 0.020 1 35 74 7 GLU HG3 H 2.206 0.020 1 36 75 8 ILE HA H 3.663 0.020 1 37 75 8 ILE HB H 1.914 0.020 1 38 75 8 ILE HG12 H 1.635 0.020 1 39 75 8 ILE HG13 H 1.635 0.020 1 40 75 8 ILE HG2 H 0.883 0.020 1 41 75 8 ILE HD1 H 0.695 0.020 1 42 76 9 GLY HA2 H 3.567 0.020 2 43 76 9 GLY HA3 H 3.475 0.020 2 44 77 10 ALA HA H 3.987 0.020 1 45 77 10 ALA HB H 1.412 0.020 1 46 78 11 GLN H H 7.662 0.020 1 47 78 11 GLN HA H 3.965 0.020 1 48 78 11 GLN HB2 H 1.933 0.020 2 49 78 11 GLN HB3 H 2.023 0.020 2 50 78 11 GLN HG2 H 2.216 0.020 2 51 78 11 GLN HG3 H 2.170 0.020 2 52 79 12 LEU H H 7.230 0.020 1 53 79 12 LEU HA H 3.698 0.020 1 54 79 12 LEU HB2 H 1.829 0.020 1 55 79 12 LEU HB3 H 1.829 0.020 1 56 79 12 LEU HG H 1.387 0.020 1 57 79 12 LEU HD1 H 1.087 0.020 1 58 79 12 LEU HD2 H 1.087 0.020 1 59 80 13 ARG H H 8.032 0.020 1 60 80 13 ARG HA H 3.574 0.020 1 61 80 13 ARG HB2 H 1.533 0.020 2 62 80 13 ARG HB3 H 1.678 0.020 2 63 80 13 ARG HG2 H 1.395 0.020 1 64 80 13 ARG HG3 H 1.395 0.020 1 65 80 13 ARG HD2 H 3.078 0.020 1 66 80 13 ARG HD3 H 3.078 0.020 1 67 81 14 ARG H H 8.166 0.020 1 68 81 14 ARG HA H 4.280 0.020 1 69 81 14 ARG HB2 H 1.732 0.020 2 70 81 14 ARG HB3 H 1.843 0.020 2 71 81 14 ARG HG2 H 1.555 0.020 1 72 81 14 ARG HG3 H 1.555 0.020 1 73 82 15 MET HA H 3.673 0.020 1 74 82 15 MET HB2 H 2.048 0.020 1 75 82 15 MET HB3 H 2.048 0.020 1 76 82 15 MET HG2 H 2.270 0.020 1 77 82 15 MET HG3 H 2.270 0.020 1 78 82 15 MET HE H 1.249 0.020 1 79 83 16 ALA H H 7.736 0.020 1 80 83 16 ALA HA H 3.998 0.020 1 81 83 16 ALA HB H 1.139 0.020 1 82 84 17 ASP H H 8.095 0.020 1 83 84 17 ASP HA H 4.498 0.020 1 84 84 17 ASP HB2 H 2.671 0.020 1 85 84 17 ASP HB3 H 2.671 0.020 1 86 85 18 ASP H H 8.009 0.020 1 87 85 18 ASP HA H 3.777 0.020 1 88 85 18 ASP HB2 H 2.564 0.020 1 89 85 18 ASP HB3 H 2.564 0.020 1 90 86 19 LEU H H 7.157 0.020 1 91 86 19 LEU HA H 3.912 0.020 1 92 86 19 LEU HG H 1.402 0.020 1 93 86 19 LEU HD1 H 1.135 0.020 1 94 86 19 LEU HD2 H 1.135 0.020 1 95 87 20 ASN H H 7.654 0.020 1 96 87 20 ASN HA H 4.280 0.020 1 97 87 20 ASN HB2 H 2.173 0.020 2 98 87 20 ASN HB3 H 2.234 0.020 2 99 88 21 ALA H H 7.815 0.020 1 100 88 21 ALA HA H 4.027 0.020 1 101 88 21 ALA HB H 1.241 0.020 1 102 89 22 GLN H H 7.526 0.020 1 103 89 22 GLN HA H 4.353 0.020 1 104 89 22 GLN HB2 H 2.311 0.020 1 105 89 22 GLN HB3 H 2.311 0.020 1 106 89 22 GLN HG2 H 2.426 0.020 1 107 89 22 GLN HG3 H 2.426 0.020 1 108 90 23 TYR H H 7.657 0.020 1 109 90 23 TYR HA H 4.155 0.020 1 110 90 23 TYR HB2 H 3.161 0.020 1 111 90 23 TYR HB3 H 3.161 0.020 1 112 90 23 TYR HD1 H 6.945 0.020 1 113 90 23 TYR HD2 H 6.945 0.020 1 114 90 23 TYR HE1 H 6.622 0.020 1 115 90 23 TYR HE2 H 6.622 0.020 1 116 91 24 GLU H H 7.658 0.020 1 117 91 24 GLU HA H 4.349 0.020 1 118 91 24 GLU HB2 H 2.019 0.020 1 119 91 24 GLU HB3 H 2.019 0.020 1 120 91 24 GLU HG2 H 2.112 0.020 1 121 91 24 GLU HG3 H 2.112 0.020 1 122 92 25 ARG H H 7.805 0.020 1 123 92 25 ARG HA H 4.153 0.020 1 124 92 25 ARG HB2 H 1.839 0.020 2 125 92 25 ARG HB3 H 1.715 0.020 2 126 92 25 ARG HG2 H 1.581 0.020 1 127 92 25 ARG HG3 H 1.581 0.020 1 128 92 25 ARG HD2 H 3.127 0.020 1 129 92 25 ARG HD3 H 3.127 0.020 1 stop_ save_