data_19045 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR structure of the BID-BAK complex ; _BMRB_accession_number 19045 _BMRB_flat_file_name bmr19045.str _Entry_type original _Submission_date 2013-02-19 _Accession_date 2013-02-19 _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 Grace Christy R. . 2 Kriwacki Richard W. . 3 Green Douglas R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1131 "13C chemical shifts" 556 "15N chemical shifts" 176 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-08 update BMRB 'update entry citation' 2013-04-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'BID-induced structural changes in BAK promote apoptosis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23604079 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moldoveanu Tudor . . 2 Grace Christy R. . 3 Llambi Fabien . . 4 Nourse Amanda . . 5 Fitzgerald Patrick . . 6 Gehring Kalle . . 7 Kriwacki Richard W. . 8 Green Douglas R. . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural & molecular biology' _Journal_volume 20 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 589 _Page_last 597 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BID-BAK complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label human_cBAK $human_cBAK human_BID_BH3_SAHB $human_BID_BH3_SAHB 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_human_cBAK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common human_cBAK _Molecular_mass 18950.404 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; ALPSASEEQVAQDTEEVFRS YVFYRHQQEQEAEGVAAPAD PEMVTLPLQPSSTMGQVGRQ LAIIGDDINRRYDSEFQTML QHLQPTAENAYEYFTKIATS LFESGINWGRVVALLGFGYR LALHVYQHGLTGFLGQVTRF VVDFMLHHCIARWIAQRGGW VAALNLGNG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 18 ALA 2 19 LEU 3 20 PRO 4 21 SER 5 22 ALA 6 23 SER 7 24 GLU 8 25 GLU 9 26 GLN 10 27 VAL 11 28 ALA 12 29 GLN 13 30 ASP 14 31 THR 15 32 GLU 16 33 GLU 17 34 VAL 18 35 PHE 19 36 ARG 20 37 SER 21 38 TYR 22 39 VAL 23 40 PHE 24 41 TYR 25 42 ARG 26 43 HIS 27 44 GLN 28 45 GLN 29 46 GLU 30 47 GLN 31 48 GLU 32 49 ALA 33 50 GLU 34 51 GLY 35 52 VAL 36 53 ALA 37 54 ALA 38 55 PRO 39 56 ALA 40 57 ASP 41 58 PRO 42 59 GLU 43 60 MET 44 61 VAL 45 62 THR 46 63 LEU 47 64 PRO 48 65 LEU 49 66 GLN 50 67 PRO 51 68 SER 52 69 SER 53 70 THR 54 71 MET 55 72 GLY 56 73 GLN 57 74 VAL 58 75 GLY 59 76 ARG 60 77 GLN 61 78 LEU 62 79 ALA 63 80 ILE 64 81 ILE 65 82 GLY 66 83 ASP 67 84 ASP 68 85 ILE 69 86 ASN 70 87 ARG 71 88 ARG 72 89 TYR 73 90 ASP 74 91 SER 75 92 GLU 76 93 PHE 77 94 GLN 78 95 THR 79 96 MET 80 97 LEU 81 98 GLN 82 99 HIS 83 100 LEU 84 101 GLN 85 102 PRO 86 103 THR 87 104 ALA 88 105 GLU 89 106 ASN 90 107 ALA 91 108 TYR 92 109 GLU 93 110 TYR 94 111 PHE 95 112 THR 96 113 LYS 97 114 ILE 98 115 ALA 99 116 THR 100 117 SER 101 118 LEU 102 119 PHE 103 120 GLU 104 121 SER 105 122 GLY 106 123 ILE 107 124 ASN 108 125 TRP 109 126 GLY 110 127 ARG 111 128 VAL 112 129 VAL 113 130 ALA 114 131 LEU 115 132 LEU 116 133 GLY 117 134 PHE 118 135 GLY 119 136 TYR 120 137 ARG 121 138 LEU 122 139 ALA 123 140 LEU 124 141 HIS 125 142 VAL 126 143 TYR 127 144 GLN 128 145 HIS 129 146 GLY 130 147 LEU 131 148 THR 132 149 GLY 133 150 PHE 134 151 LEU 135 152 GLY 136 153 GLN 137 154 VAL 138 155 THR 139 156 ARG 140 157 PHE 141 158 VAL 142 159 VAL 143 160 ASP 144 161 PHE 145 162 MET 146 163 LEU 147 164 HIS 148 165 HIS 149 166 CYS 150 167 ILE 151 168 ALA 152 169 ARG 153 170 TRP 154 171 ILE 155 172 ALA 156 173 GLN 157 174 ARG 158 175 GLY 159 176 GLY 160 177 TRP 161 178 VAL 162 179 ALA 163 180 ALA 164 181 LEU 165 182 ASN 166 183 LEU 167 184 GLY 168 185 ASN 169 186 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2IMS "The X-Ray Structure Of A Bak Homodimer Reveals An Inhibitory Zinc Binding Site" 100.00 171 97.63 97.63 1.69e-116 PDB 2IMT "The X-Ray Structure Of A Bak Homodimer Reveals An Inhibitory Zinc Binding Site" 100.00 171 100.00 100.00 9.92e-121 PDB 2JCN "The Crystal Structure Of Bak1 - A Mitochondrial Apoptosis Regulator" 98.22 172 100.00 100.00 1.89e-118 PDB 2M5B "The Nmr Structure Of The Bid-bak Complex" 100.00 169 100.00 100.00 6.53e-121 PDB 2YV6 "Crystal Structure Of Human Bcl-2 Family Protein Bak" 96.45 163 97.55 97.55 3.71e-112 PDB 4U2U "Bak Domain Swapped Dimer Induced By Bidbh3 With Chaps" 99.41 169 98.21 98.21 1.94e-116 DBJ BAA13606 "apotosis-regulator [Homo sapiens]" 53.85 111 100.00 100.00 3.31e-59 DBJ BAF84782 "unnamed protein product [Homo sapiens]" 100.00 211 99.41 99.41 6.08e-119 DBJ BAG52419 "unnamed protein product [Homo sapiens]" 68.64 141 100.00 100.00 3.69e-79 DBJ BAG57025 "unnamed protein product [Homo sapiens]" 97.63 191 100.00 100.00 1.28e-117 DBJ BAG64474 "unnamed protein product [Homo sapiens]" 58.58 141 100.00 100.00 1.14e-63 EMBL CAA58997 "bcl-2 homologue [Homo sapiens]" 100.00 211 100.00 100.00 5.38e-120 EMBL CAG33700 "BAK1 [Homo sapiens]" 100.00 211 100.00 100.00 5.38e-120 EMBL CAI46254 "hypothetical protein [Homo sapiens]" 102.96 216 97.13 97.13 2.32e-114 GB AAA74466 "Bak protein [Homo sapiens]" 100.00 211 100.00 100.00 5.38e-120 GB AAA93066 "Bak protein [Homo sapiens]" 100.00 211 100.00 100.00 5.38e-120 GB AAH04431 "BCL2-antagonist/killer 1 [Homo sapiens]" 100.00 211 100.00 100.00 5.38e-120 GB AAO74828 "BCL2-antagonist/killer 1 [Homo sapiens]" 100.00 211 100.00 100.00 5.38e-120 GB AAX32376 "BCL2-antagonist/killer 1 [synthetic construct]" 100.00 211 100.00 100.00 5.38e-120 PRF 2110382A "bak gene" 100.00 211 100.00 100.00 5.38e-120 PRF 2110383A "bak gene" 100.00 211 100.00 100.00 5.38e-120 PRF 2110384A "bak gene" 100.00 211 100.00 100.00 5.38e-120 REF NP_001179 "bcl-2 homologous antagonist/killer [Homo sapiens]" 100.00 211 100.00 100.00 5.38e-120 REF NP_001253660 "bcl-2 homologous antagonist/killer [Macaca mulatta]" 100.00 211 97.63 98.82 3.54e-117 REF XP_003808607 "PREDICTED: bcl-2 homologous antagonist/killer [Pan paniscus]" 100.00 211 99.41 99.41 2.20e-119 REF XP_003897507 "PREDICTED: bcl-2 homologous antagonist/killer isoform X1 [Papio anubis]" 100.00 211 97.04 98.22 4.05e-116 REF XP_003897509 "PREDICTED: bcl-2 homologous antagonist/killer isoform X2 [Papio anubis]" 75.15 152 97.64 98.43 3.39e-85 SP Q16611 "RecName: Full=Bcl-2 homologous antagonist/killer; AltName: Full=Apoptosis regulator BAK; AltName: Full=Bcl-2-like protein 7; Sh" 100.00 211 100.00 100.00 5.38e-120 stop_ save_ save_human_BID_BH3_SAHB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common human_BID_BH3_SAHB _Molecular_mass 2278.613 _Mol_thiol_state 'not present' _Details . _Residue_count 23 _Mol_residue_sequence ; EDIIRNIARHLAXVGDXXDR SIX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 280 GLU 2 281 ASP 3 282 ILE 4 283 ILE 5 284 ARG 6 285 ASN 7 286 ILE 8 287 ALA 9 288 ARG 10 289 HIS 11 290 LEU 12 291 ALA 13 292 MK8 14 293 VAL 15 294 GLY 16 295 ASP 17 296 MK8 18 297 NLE 19 298 ASP 20 299 ARG 21 300 SER 22 301 ILE 23 302 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 PDB 2M5B "The Nmr Structure Of The Bid-bak Complex" 95.65 23 100.00 100.00 3.53e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_MK8 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 2-methyl-L-norleucine _BMRB_code MK8 _PDB_code MK8 _Standard_residue_derivative . _Molecular_mass 145.199 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CB1 CB1 C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CG CG C . 0 . ? H15 H15 H . 0 . ? HB HB H . 0 . ? HB1 HB1 H . 0 . ? HB1A HB1A H . 0 . ? HB1B HB1B H . 0 . ? HBA HBA H . 0 . ? HD HD H . 0 . ? HDA HDA H . 0 . ? HE HE H . 0 . ? HEA HEA H . 0 . ? HEB HEB H . 0 . ? HG HG H . 0 . ? HGA HGA H . 0 . ? HN HN H . 0 . ? HNA HNA H . 0 . ? N N N . 0 . ? O O O . 0 . ? O2 O2 O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C CA ? ? SING C O2 ? ? SING N HN ? ? SING N HNA ? ? DOUB O C ? ? SING CA N ? ? SING CA CB ? ? SING CB HB ? ? SING CB HBA ? ? SING CD CG ? ? SING CD HD ? ? SING CD HDA ? ? SING CE CD ? ? SING CE HE ? ? SING CE HEA ? ? SING CE HEB ? ? SING CG CB ? ? SING CG HG ? ? SING CG HGA ? ? SING CB1 CA ? ? SING CB1 HB1 ? ? SING CB1 HB1A ? ? SING CB1 HB1B ? ? SING O2 H15 ? ? stop_ save_ save_chem_comp_NLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORLEUCINE _BMRB_code NLE _PDB_code NLE _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HN2 HN2 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic $human_cBAK Human 9606 Eukaryota Metazoa Homo sapiens wt BAK $human_BID_BH3_SAHB Human 9606 Eukaryota Metazoa Homo sapiens . BID stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $human_cBAK 'recombinant technology' . . . . 'Amp resistant pET variant' $human_BID_BH3_SAHB 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SAHB-BAK _Saveframe_category sample _Sample_type solution _Details ; ~0.5 mM SAHB-BAK 20 mM Phosphate buffer pH 6.8 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $human_cBAK 0.5 mM '[U-98% 13C; U-98% 15N]' $human_BID_BH3_SAHB 0.5 mM 'natural abundance' 'Phosphate buffer' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Keller and Wuthrich' . . 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task processing 'chemical shift assignment' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'cryogenically cooled triple resonance z-gradient probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'cryogenically cooled triple resonance z-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 $SAHB-BAK save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $SAHB-BAK save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $SAHB-BAK save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $SAHB-BAK save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $SAHB-BAK save_ save_2D_1H-1H_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $SAHB-BAK save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $SAHB-BAK save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $SAHB-BAK save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $SAHB-BAK save_ save_3D_HBHA(CBCACO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label $SAHB-BAK save_ save_3D_1H_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H HCCH-TOCSY' _Sample_label $SAHB-BAK save_ save_3D_13C-detected_HCC-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-detected HCC-TOCSY' _Sample_label $SAHB-BAK save_ save_2D_1H-15N_TROSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $SAHB-BAK save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $SAHB-BAK save_ save_3D_1H-15N_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $SAHB-BAK save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $SAHB-BAK save_ save_3D_1H-13C_NOESY_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $SAHB-BAK save_ save_3D_1H-13C_NOESY_aromatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $SAHB-BAK save_ save_2D_13C-1H_TROSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-1H TROSY' _Sample_label $SAHB-BAK save_ save_3D_13C/15N_half-filtered_15N-edited_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N half-filtered 15N-edited NOESY' _Sample_label $SAHB-BAK save_ save_3D_13C/15N_half-filtered_13C-edited_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N half-filtered 13C-edited NOESY' _Sample_label $SAHB-BAK save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 300 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 0.02 . M 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 H 1 'methyl protons' ppm -0.039 internal direct . . . 1 DSS C 13 'methyl protons' ppm 0.01 internal indirect . . . 0.2514 DSS N 15 'methyl protons' ppm 0.004 internal indirect . . . 0.1013 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 CBCA(CO)NH' '3D HNCACB' '2D 1H-15N TROSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $SAHB-BAK stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name human_cBAK _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 18 1 ALA HA H 4.224 0.020 1 2 18 1 ALA HB H 1.232 0.020 1 3 18 1 ALA H H 8.264 0.020 1 4 18 1 ALA CA C 52.086 0.3 1 5 18 1 ALA CB C 19.479 0.3 1 6 18 1 ALA N N 125.305 0.3 1 7 19 2 LEU H H 8.080 0.020 1 8 19 2 LEU HA H 4.523 0.020 1 9 19 2 LEU HB2 H 1.482 0.020 1 10 19 2 LEU HB3 H 1.482 0.020 1 11 19 2 LEU HG H 1.584 0.020 1 12 19 2 LEU HD1 H 0.845 0.020 1 13 19 2 LEU HD2 H 0.820 0.020 1 14 19 2 LEU CA C 52.690 0.3 1 15 19 2 LEU CB C 41.808 0.3 1 16 19 2 LEU CG C 26.989 0.3 1 17 19 2 LEU CD1 C 25.166 0.3 1 18 19 2 LEU CD2 C 23.239 0.3 1 19 19 2 LEU N N 122.834 0.3 1 20 20 3 PRO HA H 4.353 0.020 1 21 20 3 PRO HB2 H 2.182 0.020 2 22 20 3 PRO HB3 H 1.821 0.020 2 23 20 3 PRO HG2 H 1.915 0.020 1 24 20 3 PRO HG3 H 1.915 0.020 1 25 20 3 PRO HD2 H 3.754 0.020 2 26 20 3 PRO HD3 H 3.541 0.020 2 27 20 3 PRO CA C 62.826 0.3 1 28 20 3 PRO CB C 31.969 0.3 1 29 20 3 PRO CG C 27.114 0.3 1 30 20 3 PRO CD C 50.369 0.3 1 31 21 4 SER H H 8.246 0.020 1 32 21 4 SER HA H 4.249 0.020 1 33 21 4 SER HB2 H 3.801 0.020 1 34 21 4 SER HB3 H 3.801 0.020 1 35 21 4 SER CA C 58.338 0.3 1 36 21 4 SER CB C 63.856 0.3 1 37 21 4 SER N N 116.268 0.3 1 38 22 5 ALA H H 8.192 0.020 1 39 22 5 ALA HA H 4.405 0.020 1 40 22 5 ALA HB H 1.261 0.020 1 41 22 5 ALA CA C 52.086 0.3 1 42 22 5 ALA CB C 19.582 0.3 1 43 22 5 ALA N N 125.246 0.3 1 44 23 6 SER H H 8.081 0.020 1 45 23 6 SER HA H 4.469 0.020 1 46 23 6 SER HB2 H 4.088 0.020 2 47 23 6 SER HB3 H 3.840 0.020 2 48 23 6 SER CA C 57.386 0.3 1 49 23 6 SER CB C 64.582 0.3 1 50 23 6 SER N N 114.236 0.3 1 51 24 7 GLU H H 8.702 0.020 1 52 24 7 GLU HA H 3.534 0.020 1 53 24 7 GLU HB2 H 1.861 0.020 1 54 24 7 GLU HB3 H 1.861 0.020 1 55 24 7 GLU HG2 H 1.956 0.020 2 56 24 7 GLU HG3 H 1.865 0.020 2 57 24 7 GLU CA C 59.772 0.3 1 58 24 7 GLU CB C 29.798 0.3 1 59 24 7 GLU CG C 36.072 0.3 1 60 24 7 GLU N N 124.005 0.3 1 61 25 8 GLU H H 8.559 0.020 1 62 25 8 GLU HA H 3.796 0.020 1 63 25 8 GLU HB2 H 1.890 0.020 1 64 25 8 GLU HB3 H 1.890 0.020 1 65 25 8 GLU HG2 H 2.230 0.020 1 66 25 8 GLU HG3 H 2.230 0.020 1 67 25 8 GLU CA C 59.939 0.3 1 68 25 8 GLU CB C 29.217 0.3 1 69 25 8 GLU CG C 36.181 0.3 1 70 25 8 GLU N N 118.390 0.3 1 71 26 9 GLN H H 7.764 0.020 1 72 26 9 GLN HA H 3.916 0.020 1 73 26 9 GLN HB2 H 2.152 0.020 1 74 26 9 GLN HB3 H 2.152 0.020 1 75 26 9 GLN HG2 H 2.423 0.020 1 76 26 9 GLN HG3 H 2.423 0.020 1 77 26 9 GLN HE21 H 6.689 0.020 1 78 26 9 GLN HE22 H 7.360 0.020 1 79 26 9 GLN CA C 58.343 0.3 1 80 26 9 GLN CB C 28.119 0.3 1 81 26 9 GLN CG C 33.900 0.3 1 82 26 9 GLN N N 120.776 0.3 1 83 26 9 GLN NE2 N 111.421 0.3 1 84 27 10 VAL H H 8.062 0.020 1 85 27 10 VAL HA H 3.933 0.020 1 86 27 10 VAL HB H 2.073 0.020 1 87 27 10 VAL HG1 H 1.009 0.020 1 88 27 10 VAL HG2 H 0.703 0.020 1 89 27 10 VAL CA C 66.285 0.3 1 90 27 10 VAL CB C 31.596 0.3 1 91 27 10 VAL CG1 C 23.730 0.3 1 92 27 10 VAL CG2 C 21.450 0.3 1 93 27 10 VAL N N 118.723 0.3 1 94 28 11 ALA H H 8.412 0.020 1 95 28 11 ALA HA H 4.026 0.020 1 96 28 11 ALA HB H 1.441 0.020 1 97 28 11 ALA CA C 56.178 0.3 1 98 28 11 ALA CB C 18.463 0.3 1 99 28 11 ALA N N 122.902 0.3 1 100 29 12 GLN H H 7.900 0.020 1 101 29 12 GLN HA H 4.084 0.020 1 102 29 12 GLN HB2 H 2.178 0.020 1 103 29 12 GLN HB3 H 2.178 0.020 1 104 29 12 GLN HG2 H 2.426 0.020 1 105 29 12 GLN HG3 H 2.426 0.020 1 106 29 12 GLN HE21 H 6.690 0.020 1 107 29 12 GLN HE22 H 7.401 0.020 1 108 29 12 GLN CA C 59.063 0.3 1 109 29 12 GLN CB C 28.452 0.3 1 110 29 12 GLN CG C 33.742 0.3 1 111 29 12 GLN N N 117.996 0.3 1 112 29 12 GLN NE2 N 111.480 0.3 1 113 30 13 ASP H H 8.888 0.020 1 114 30 13 ASP HA H 4.521 0.020 1 115 30 13 ASP HB2 H 3.295 0.020 2 116 30 13 ASP HB3 H 3.146 0.020 2 117 30 13 ASP CA C 57.038 0.3 1 118 30 13 ASP CB C 41.939 0.3 1 119 30 13 ASP N N 121.907 0.3 1 120 31 14 THR H H 8.069 0.020 1 121 31 14 THR HA H 3.493 0.020 1 122 31 14 THR HB H 4.666 0.020 1 123 31 14 THR HG2 H 1.318 0.020 1 124 31 14 THR CA C 66.946 0.3 1 125 31 14 THR CB C 68.523 0.3 1 126 31 14 THR CG2 C 22.547 0.3 1 127 31 14 THR N N 114.861 0.3 1 128 32 15 GLU H H 7.578 0.020 1 129 32 15 GLU HA H 3.597 0.020 1 130 32 15 GLU HB2 H 2.059 0.020 1 131 32 15 GLU HB3 H 2.059 0.020 1 132 32 15 GLU HG2 H 2.237 0.020 2 133 32 15 GLU HG3 H 2.050 0.020 2 134 32 15 GLU CA C 60.899 0.3 1 135 32 15 GLU CB C 28.963 0.3 1 136 32 15 GLU CG C 36.002 0.3 1 137 32 15 GLU N N 120.848 0.3 1 138 33 16 GLU H H 7.446 0.020 1 139 33 16 GLU HA H 3.938 0.020 1 140 33 16 GLU HB2 H 1.983 0.020 1 141 33 16 GLU HB3 H 1.983 0.020 1 142 33 16 GLU HG2 H 2.020 0.020 1 143 33 16 GLU HG3 H 2.020 0.020 1 144 33 16 GLU CA C 58.768 0.3 1 145 33 16 GLU CB C 29.708 0.3 1 146 33 16 GLU CG C 35.996 0.3 1 147 33 16 GLU N N 117.741 0.3 1 148 34 17 VAL H H 7.792 0.020 1 149 34 17 VAL HA H 3.108 0.020 1 150 34 17 VAL HB H 1.160 0.020 1 151 34 17 VAL HG1 H -0.050 0.020 1 152 34 17 VAL HG2 H -0.220 0.020 1 153 34 17 VAL CA C 66.979 0.3 1 154 34 17 VAL CB C 31.884 0.3 1 155 34 17 VAL CG1 C 22.656 0.3 1 156 34 17 VAL CG2 C 20.050 0.3 1 157 34 17 VAL N N 120.239 0.3 1 158 35 18 PHE H H 8.895 0.020 1 159 35 18 PHE HA H 4.209 0.020 1 160 35 18 PHE HB2 H 2.964 0.020 1 161 35 18 PHE HB3 H 2.964 0.020 1 162 35 18 PHE HD1 H 7.232 0.020 1 163 35 18 PHE HD2 H 7.232 0.020 1 164 35 18 PHE HE1 H 7.376 0.020 1 165 35 18 PHE HE2 H 7.376 0.020 1 166 35 18 PHE HZ H 6.664 0.020 1 167 35 18 PHE CA C 61.592 0.3 1 168 35 18 PHE CB C 39.066 0.3 1 169 35 18 PHE CD2 C 132.283 0.3 1 170 35 18 PHE CE2 C 131.767 0.3 1 171 35 18 PHE CZ C 129.262 0.3 1 172 35 18 PHE N N 117.559 0.3 1 173 36 19 ARG H H 8.182 0.020 1 174 36 19 ARG HA H 3.555 0.020 1 175 36 19 ARG HB2 H 1.798 0.020 2 176 36 19 ARG HB3 H 1.595 0.020 2 177 36 19 ARG HG2 H 1.588 0.020 1 178 36 19 ARG HG3 H 1.588 0.020 1 179 36 19 ARG HD2 H 3.072 0.020 1 180 36 19 ARG HD3 H 3.072 0.020 1 181 36 19 ARG HE H 7.272 0.020 1 182 36 19 ARG CA C 59.906 0.3 1 183 36 19 ARG CB C 29.654 0.3 1 184 36 19 ARG CG C 26.731 0.3 1 185 36 19 ARG CD C 43.251 0.3 1 186 36 19 ARG N N 116.705 0.3 1 187 37 20 SER H H 7.845 0.020 1 188 37 20 SER HA H 4.122 0.020 1 189 37 20 SER HB2 H 4.032 0.020 1 190 37 20 SER HB3 H 4.032 0.020 1 191 37 20 SER CA C 61.258 0.3 1 192 37 20 SER CB C 63.089 0.3 1 193 37 20 SER N N 112.628 0.3 1 194 38 21 TYR H H 8.793 0.020 1 195 38 21 TYR HA H 3.927 0.020 1 196 38 21 TYR HB2 H 3.233 0.020 2 197 38 21 TYR HB3 H 2.999 0.020 2 198 38 21 TYR HD1 H 6.901 0.020 1 199 38 21 TYR HD2 H 6.901 0.020 1 200 38 21 TYR HE1 H 6.457 0.020 1 201 38 21 TYR HE2 H 6.457 0.020 1 202 38 21 TYR CA C 62.006 0.3 1 203 38 21 TYR CB C 38.892 0.3 1 204 38 21 TYR CD2 C 133.176 0.3 1 205 38 21 TYR CE2 C 117.890 0.3 1 206 38 21 TYR N N 122.458 0.3 1 207 39 22 VAL H H 8.348 0.020 1 208 39 22 VAL HA H 3.209 0.020 1 209 39 22 VAL HB H 2.030 0.020 1 210 39 22 VAL HG1 H 0.811 0.020 1 211 39 22 VAL HG2 H 0.490 0.020 1 212 39 22 VAL CA C 65.982 0.3 1 213 39 22 VAL CB C 30.884 0.3 1 214 39 22 VAL CG1 C 21.427 0.3 1 215 39 22 VAL CG2 C 22.648 0.3 1 216 39 22 VAL N N 115.951 0.3 1 217 40 23 PHE H H 7.596 0.020 1 218 40 23 PHE HA H 3.915 0.020 1 219 40 23 PHE HB2 H 2.903 0.020 1 220 40 23 PHE HB3 H 2.903 0.020 1 221 40 23 PHE HD1 H 6.237 0.020 1 222 40 23 PHE HD2 H 6.237 0.020 1 223 40 23 PHE HE1 H 6.895 0.020 1 224 40 23 PHE HE2 H 6.895 0.020 1 225 40 23 PHE HZ H 6.977 0.020 1 226 40 23 PHE CA C 61.651 0.3 1 227 40 23 PHE CB C 39.411 0.3 1 228 40 23 PHE CD2 C 132.413 0.3 1 229 40 23 PHE CE2 C 131.436 0.3 1 230 40 23 PHE CZ C 130.024 0.3 1 231 40 23 PHE N N 119.608 0.3 1 232 41 24 TYR H H 8.578 0.020 1 233 41 24 TYR HA H 3.818 0.020 1 234 41 24 TYR HB2 H 2.881 0.020 2 235 41 24 TYR HB3 H 2.467 0.020 2 236 41 24 TYR HD1 H 7.223 0.020 1 237 41 24 TYR HD2 H 7.223 0.020 1 238 41 24 TYR HE1 H 6.765 0.020 1 239 41 24 TYR HE2 H 6.765 0.020 1 240 41 24 TYR CA C 63.446 0.3 1 241 41 24 TYR CB C 37.528 0.3 1 242 41 24 TYR CD1 C 134.178 0.3 1 243 41 24 TYR CE1 C 118.786 0.3 1 244 41 24 TYR N N 117.686 0.3 1 245 42 25 ARG H H 8.784 0.020 1 246 42 25 ARG HA H 3.581 0.020 1 247 42 25 ARG HB2 H 0.675 0.020 1 248 42 25 ARG HB3 H 0.675 0.020 1 249 42 25 ARG HG2 H 0.794 0.020 1 250 42 25 ARG HG3 H 0.794 0.020 1 251 42 25 ARG HD2 H 2.643 0.020 1 252 42 25 ARG HD3 H 2.643 0.020 1 253 42 25 ARG HE H 7.401 0.020 1 254 42 25 ARG CA C 57.999 0.3 1 255 42 25 ARG CB C 26.992 0.3 1 256 42 25 ARG CG C 26.354 0.3 1 257 42 25 ARG CD C 41.674 0.3 1 258 42 25 ARG N N 121.382 0.3 1 259 43 26 HIS H H 8.268 0.020 1 260 43 26 HIS HA H 4.291 0.020 1 261 43 26 HIS HB2 H 3.415 0.020 2 262 43 26 HIS HB3 H 3.075 0.020 2 263 43 26 HIS HD2 H 7.331 0.020 1 264 43 26 HIS HE1 H 8.180 0.020 1 265 43 26 HIS CA C 60.041 0.3 1 266 43 26 HIS CB C 27.938 0.3 1 267 43 26 HIS CD2 C 120.681 0.3 1 268 43 26 HIS CE1 C 136.364 0.3 1 269 43 26 HIS N N 118.684 0.3 1 270 44 27 GLN H H 7.722 0.020 1 271 44 27 GLN HA H 3.638 0.020 1 272 44 27 GLN HB2 H 1.850 0.020 2 273 44 27 GLN HB3 H 1.596 0.020 2 274 44 27 GLN HG2 H 1.938 0.020 2 275 44 27 GLN HG3 H 1.847 0.020 2 276 44 27 GLN HE21 H 6.534 0.020 1 277 44 27 GLN HE22 H 6.937 0.020 1 278 44 27 GLN CA C 58.681 0.3 1 279 44 27 GLN CB C 28.977 0.3 1 280 44 27 GLN CG C 33.994 0.3 1 281 44 27 GLN N N 117.841 0.3 1 282 44 27 GLN NE2 N 111.707 0.3 1 283 45 28 GLN H H 7.808 0.020 1 284 45 28 GLN HA H 3.932 0.020 1 285 45 28 GLN HB2 H 2.064 0.020 1 286 45 28 GLN HB3 H 2.064 0.020 1 287 45 28 GLN HG2 H 2.350 0.020 1 288 45 28 GLN HG3 H 2.350 0.020 1 289 45 28 GLN HE21 H 6.271 0.020 1 290 45 28 GLN HE22 H 7.100 0.020 1 291 45 28 GLN CA C 57.923 0.3 1 292 45 28 GLN CB C 28.039 0.3 1 293 45 28 GLN CG C 33.964 0.3 1 294 45 28 GLN N N 117.756 0.3 1 295 45 28 GLN NE2 N 108.245 0.3 1 296 46 29 GLU H H 7.781 0.020 1 297 46 29 GLU HA H 3.951 0.020 1 298 46 29 GLU HB2 H 1.924 0.020 1 299 46 29 GLU HB3 H 1.924 0.020 1 300 46 29 GLU HG2 H 2.450 0.020 2 301 46 29 GLU HG3 H 2.182 0.020 2 302 46 29 GLU CA C 58.956 0.3 1 303 46 29 GLU CB C 29.166 0.3 1 304 46 29 GLU CG C 37.020 0.3 1 305 46 29 GLU N N 119.876 0.3 1 306 47 30 GLN H H 7.775 0.020 1 307 47 30 GLN HA H 3.800 0.020 1 308 47 30 GLN HB2 H 1.882 0.020 1 309 47 30 GLN HB3 H 1.882 0.020 1 310 47 30 GLN HG2 H 1.919 0.020 1 311 47 30 GLN HG3 H 1.919 0.020 1 312 47 30 GLN HE21 H 6.509 0.020 1 313 47 30 GLN HE22 H 6.933 0.020 1 314 47 30 GLN CA C 57.892 0.3 1 315 47 30 GLN CB C 28.662 0.3 1 316 47 30 GLN CG C 33.668 0.3 1 317 47 30 GLN N N 118.282 0.3 1 318 47 30 GLN NE2 N 111.624 0.3 1 319 48 31 GLU H H 7.721 0.020 1 320 48 31 GLU HA H 4.009 0.020 1 321 48 31 GLU HB2 H 1.966 0.020 1 322 48 31 GLU HB3 H 1.966 0.020 1 323 48 31 GLU HG2 H 2.286 0.020 2 324 48 31 GLU HG3 H 2.166 0.020 2 325 48 31 GLU CA C 57.586 0.3 1 326 48 31 GLU CB C 28.922 0.3 1 327 48 31 GLU CG C 35.583 0.3 1 328 48 31 GLU N N 118.519 0.3 1 329 49 32 ALA H H 7.675 0.020 1 330 49 32 ALA HA H 4.140 0.020 1 331 49 32 ALA HB H 1.360 0.020 1 332 49 32 ALA CA C 53.389 0.3 1 333 49 32 ALA CB C 19.111 0.3 1 334 49 32 ALA N N 121.657 0.3 1 335 50 33 GLU H H 8.106 0.020 1 336 50 33 GLU HA H 4.182 0.020 1 337 50 33 GLU HB2 H 1.890 0.020 1 338 50 33 GLU HB3 H 1.890 0.020 1 339 50 33 GLU HG2 H 2.233 0.020 1 340 50 33 GLU HG3 H 2.233 0.020 1 341 50 33 GLU CA C 56.420 0.3 1 342 50 33 GLU CB C 29.798 0.3 1 343 50 33 GLU CG C 36.018 0.3 1 344 50 33 GLU N N 116.803 0.3 1 345 51 34 GLY H H 8.060 0.020 1 346 51 34 GLY HA2 H 3.933 0.020 2 347 51 34 GLY HA3 H 3.743 0.020 2 348 51 34 GLY CA C 45.739 0.3 1 349 51 34 GLY N N 109.812 0.3 1 350 52 35 VAL H H 7.718 0.020 1 351 52 35 VAL HA H 4.001 0.020 1 352 52 35 VAL HB H 2.054 0.020 1 353 52 35 VAL HG1 H 0.863 0.020 1 354 52 35 VAL HG2 H 0.837 0.020 1 355 52 35 VAL CA C 62.175 0.3 1 356 52 35 VAL CB C 32.294 0.3 1 357 52 35 VAL CG1 C 20.946 0.3 1 358 52 35 VAL CG2 C 20.095 0.3 1 359 52 35 VAL N N 118.668 0.3 1 360 53 36 ALA H H 8.073 0.020 1 361 53 36 ALA HA H 4.220 0.020 1 362 53 36 ALA HB H 1.286 0.020 1 363 53 36 ALA CA C 51.869 0.3 1 364 53 36 ALA CB C 19.065 0.3 1 365 53 36 ALA N N 125.624 0.3 1 366 54 37 ALA H H 7.718 0.020 1 367 54 37 ALA HA H 4.472 0.020 1 368 54 37 ALA HB H 1.197 0.020 1 369 54 37 ALA CA C 49.869 0.3 1 370 54 37 ALA CB C 18.488 0.3 1 371 54 37 ALA N N 123.638 0.3 1 372 55 38 PRO HA H 4.292 0.020 1 373 55 38 PRO HB2 H 2.177 0.020 2 374 55 38 PRO HB3 H 1.771 0.020 2 375 55 38 PRO HG2 H 1.941 0.020 1 376 55 38 PRO HG3 H 1.941 0.020 1 377 55 38 PRO HD2 H 3.705 0.020 2 378 55 38 PRO HD3 H 3.493 0.020 2 379 55 38 PRO CA C 62.966 0.3 1 380 55 38 PRO CB C 31.754 0.3 1 381 55 38 PRO CG C 27.004 0.3 1 382 55 38 PRO CD C 50.140 0.3 1 383 56 39 ALA H H 8.259 0.020 1 384 56 39 ALA HA H 4.220 0.020 1 385 56 39 ALA HB H 1.260 0.020 1 386 56 39 ALA CB C 19.119 0.3 1 387 56 39 ALA N N 124.218 0.3 1 388 57 40 ASP H H 7.829 0.020 1 389 57 40 ASP HA H 4.572 0.020 1 390 57 40 ASP HB2 H 2.881 0.020 2 391 57 40 ASP HB3 H 2.741 0.020 2 392 57 40 ASP CA C 52.742 0.3 1 393 57 40 ASP CB C 41.642 0.3 1 394 57 40 ASP N N 120.884 0.3 1 395 58 41 PRO HA H 4.052 0.020 1 396 58 41 PRO HB2 H 2.255 0.020 1 397 58 41 PRO HB3 H 2.255 0.020 1 398 58 41 PRO HG2 H 1.925 0.020 1 399 58 41 PRO HG3 H 1.925 0.020 1 400 58 41 PRO HD2 H 3.643 0.020 2 401 58 41 PRO HD3 H 3.588 0.020 2 402 58 41 PRO CA C 64.128 0.3 1 403 58 41 PRO CB C 31.989 0.3 1 404 58 41 PRO CG C 26.956 0.3 1 405 58 41 PRO CD C 50.803 0.3 1 406 59 42 GLU HA H 4.549 0.020 1 407 59 42 GLU CA C 54.266 0.3 1 408 59 42 GLU CB C 29.285 0.3 1 409 59 42 GLU CG C 35.497 0.3 1 410 60 43 MET H H 7.070 0.020 1 411 60 43 MET HA H 3.846 0.020 1 412 60 43 MET HB2 H 1.626 0.020 2 413 60 43 MET HB3 H 1.286 0.020 2 414 60 43 MET HG2 H 2.129 0.020 1 415 60 43 MET HG3 H 2.129 0.020 1 416 60 43 MET HE H 1.662 0.020 1 417 60 43 MET CA C 57.219 0.3 1 418 60 43 MET CB C 31.894 0.3 1 419 60 43 MET CG C 34.365 0.3 1 420 60 43 MET CE C 18.596 0.3 1 421 61 44 VAL H H 6.833 0.020 1 422 61 44 VAL HA H 4.051 0.020 1 423 61 44 VAL HB H 2.124 0.020 1 424 61 44 VAL HG1 H 0.817 0.020 1 425 61 44 VAL HG2 H 0.770 0.020 1 426 61 44 VAL CA C 62.799 0.3 1 427 61 44 VAL CB C 31.993 0.3 1 428 61 44 VAL CG1 C 20.807 0.3 1 429 61 44 VAL CG2 C 21.375 0.3 1 430 61 44 VAL N N 113.014 0.3 1 431 62 45 THR H H 7.101 0.020 1 432 62 45 THR HA H 4.230 0.020 1 433 62 45 THR HB H 4.156 0.020 1 434 62 45 THR HG2 H 1.064 0.020 1 435 62 45 THR CA C 60.947 0.3 1 436 62 45 THR CB C 69.192 0.3 1 437 62 45 THR CG2 C 20.951 0.3 1 438 62 45 THR N N 110.188 0.3 1 439 63 46 LEU H H 7.079 0.020 1 440 63 46 LEU HA H 4.205 0.020 1 441 63 46 LEU HB2 H 1.208 0.020 1 442 63 46 LEU HB3 H 1.208 0.020 1 443 63 46 LEU HG H 1.141 0.020 1 444 63 46 LEU HD1 H 0.651 0.020 1 445 63 46 LEU HD2 H 0.689 0.020 1 446 63 46 LEU CA C 52.688 0.3 1 447 63 46 LEU CB C 42.252 0.3 1 448 63 46 LEU CG C 26.485 0.3 1 449 63 46 LEU CD1 C 24.715 0.3 1 450 63 46 LEU CD2 C 25.263 0.3 1 451 63 46 LEU N N 125.158 0.3 1 452 64 47 PRO HA H 4.282 0.020 1 453 64 47 PRO HB2 H 1.959 0.020 2 454 64 47 PRO HB3 H 1.793 0.020 2 455 64 47 PRO HG2 H 1.820 0.020 1 456 64 47 PRO HG3 H 1.820 0.020 1 457 64 47 PRO HD2 H 3.603 0.020 2 458 64 47 PRO HD3 H 3.285 0.020 2 459 64 47 PRO CA C 62.613 0.3 1 460 64 47 PRO CB C 30.705 0.3 1 461 64 47 PRO CG C 27.289 0.3 1 462 64 47 PRO CD C 50.233 0.3 1 463 65 48 LEU H H 7.653 0.020 1 464 65 48 LEU HA H 4.234 0.020 1 465 65 48 LEU HB2 H 1.283 0.020 2 466 65 48 LEU HB3 H 1.217 0.020 2 467 65 48 LEU HG H 1.123 0.020 1 468 65 48 LEU HD1 H 0.447 0.020 1 469 65 48 LEU HD2 H 0.422 0.020 1 470 65 48 LEU CA C 54.499 0.3 1 471 65 48 LEU CB C 43.438 0.3 1 472 65 48 LEU CG C 26.635 0.3 1 473 65 48 LEU CD1 C 24.719 0.3 1 474 65 48 LEU CD2 C 23.756 0.3 1 475 65 48 LEU N N 122.384 0.3 1 476 66 49 GLN H H 8.634 0.020 1 477 66 49 GLN HA H 4.209 0.020 1 478 66 49 GLN HB2 H 1.978 0.020 2 479 66 49 GLN HB3 H 1.830 0.020 2 480 66 49 GLN HG2 H 2.264 0.020 2 481 66 49 GLN HG3 H 2.211 0.020 2 482 66 49 GLN HE21 H 6.645 0.020 1 483 66 49 GLN HE22 H 7.113 0.020 1 484 66 49 GLN CA C 52.783 0.3 1 485 66 49 GLN CB C 28.136 0.3 1 486 66 49 GLN CG C 33.537 0.3 1 487 66 49 GLN N N 121.802 0.3 1 488 66 49 GLN NE2 N 109.983 0.3 1 489 67 50 PRO HA H 4.139 0.020 1 490 67 50 PRO HB2 H 2.246 0.020 2 491 67 50 PRO HB3 H 1.871 0.020 2 492 67 50 PRO HG2 H 1.937 0.020 2 493 67 50 PRO HG3 H 1.798 0.020 2 494 67 50 PRO HD2 H 3.703 0.020 2 495 67 50 PRO HD3 H 3.612 0.020 2 496 67 50 PRO CA C 64.488 0.3 1 497 67 50 PRO CB C 32.003 0.3 1 498 67 50 PRO CG C 27.172 0.3 1 499 67 50 PRO CD C 50.494 0.3 1 500 68 51 SER H H 8.119 0.020 1 501 68 51 SER HA H 4.313 0.020 1 502 68 51 SER HB2 H 3.876 0.020 2 503 68 51 SER HB3 H 3.788 0.020 2 504 68 51 SER CA C 57.991 0.3 1 505 68 51 SER CB C 63.252 0.3 1 506 68 51 SER N N 111.024 0.3 1 507 69 52 SER H H 7.723 0.020 1 508 69 52 SER HA H 4.440 0.020 1 509 69 52 SER HB2 H 4.174 0.020 2 510 69 52 SER HB3 H 3.900 0.020 2 511 69 52 SER CA C 57.518 0.3 1 512 69 52 SER CB C 64.587 0.3 1 513 69 52 SER N N 117.598 0.3 1 514 70 53 THR H H 8.827 0.020 1 515 70 53 THR HA H 3.873 0.020 1 516 70 53 THR HB H 3.977 0.020 1 517 70 53 THR HG2 H 1.144 0.020 1 518 70 53 THR CA C 66.723 0.3 1 519 70 53 THR CB C 68.385 0.3 1 520 70 53 THR CG2 C 22.296 0.3 1 521 70 53 THR N N 121.887 0.3 1 522 71 54 MET H H 8.454 0.020 1 523 71 54 MET HA H 4.469 0.020 1 524 71 54 MET HB2 H 1.910 0.020 2 525 71 54 MET HB3 H 1.434 0.020 2 526 71 54 MET HG2 H 2.965 0.020 2 527 71 54 MET HG3 H 2.395 0.020 2 528 71 54 MET HE H 2.026 0.020 1 529 71 54 MET CA C 56.260 0.3 1 530 71 54 MET CB C 31.696 0.3 1 531 71 54 MET CG C 33.786 0.3 1 532 71 54 MET CE C 20.496 0.3 1 533 71 54 MET N N 117.344 0.3 1 534 72 55 GLY H H 7.979 0.020 1 535 72 55 GLY HA2 H 3.853 0.020 1 536 72 55 GLY HA3 H 3.853 0.020 1 537 72 55 GLY CA C 46.884 0.3 1 538 72 55 GLY N N 108.884 0.3 1 539 73 56 GLN H H 7.859 0.020 1 540 73 56 GLN HA H 3.857 0.020 1 541 73 56 GLN HB2 H 2.273 0.020 2 542 73 56 GLN HB3 H 2.036 0.020 2 543 73 56 GLN HG2 H 2.429 0.020 1 544 73 56 GLN HG3 H 2.429 0.020 1 545 73 56 GLN HE21 H 6.812 0.020 1 546 73 56 GLN HE22 H 7.348 0.020 1 547 73 56 GLN CA C 58.220 0.3 1 548 73 56 GLN CB C 28.309 0.3 1 549 73 56 GLN CG C 33.195 0.3 1 550 73 56 GLN N N 121.522 0.3 1 551 73 56 GLN NE2 N 110.863 0.3 1 552 74 57 VAL H H 8.155 0.020 1 553 74 57 VAL HA H 3.359 0.020 1 554 74 57 VAL HB H 2.218 0.020 1 555 74 57 VAL HG1 H 0.956 0.020 1 556 74 57 VAL HG2 H 0.865 0.020 1 557 74 57 VAL CA C 67.150 0.3 1 558 74 57 VAL CB C 31.249 0.3 1 559 74 57 VAL CG1 C 22.882 0.3 1 560 74 57 VAL CG2 C 22.656 0.3 1 561 74 57 VAL N N 121.291 0.3 1 562 75 58 GLY H H 8.154 0.020 1 563 75 58 GLY HA2 H 4.109 0.020 2 564 75 58 GLY HA3 H 3.521 0.020 2 565 75 58 GLY CA C 48.385 0.3 1 566 75 58 GLY N N 105.037 0.3 1 567 76 59 ARG H H 7.512 0.020 1 568 76 59 ARG HA H 3.320 0.020 1 569 76 59 ARG HB2 H 1.500 0.020 2 570 76 59 ARG HB3 H 0.967 0.020 2 571 76 59 ARG HG2 H 0.303 0.020 2 572 76 59 ARG HG3 H 0.146 0.020 2 573 76 59 ARG HD2 H 2.595 0.020 2 574 76 59 ARG HD3 H 2.450 0.020 2 575 76 59 ARG HE H 6.904 0.020 1 576 76 59 ARG CA C 59.540 0.3 1 577 76 59 ARG CB C 30.130 0.3 1 578 76 59 ARG CG C 26.620 0.3 1 579 76 59 ARG CD C 43.264 0.3 1 580 76 59 ARG N N 119.292 0.3 1 581 77 60 GLN H H 7.852 0.020 1 582 77 60 GLN HA H 3.951 0.020 1 583 77 60 GLN HB2 H 2.027 0.020 1 584 77 60 GLN HB3 H 2.027 0.020 1 585 77 60 GLN HG2 H 2.276 0.020 1 586 77 60 GLN HG3 H 2.276 0.020 1 587 77 60 GLN HE21 H 6.712 0.020 1 588 77 60 GLN HE22 H 7.401 0.020 1 589 77 60 GLN CA C 58.337 0.3 1 590 77 60 GLN CB C 27.512 0.3 1 591 77 60 GLN CG C 33.252 0.3 1 592 77 60 GLN N N 118.008 0.3 1 593 77 60 GLN NE2 N 111.967 0.3 1 594 78 61 LEU H H 8.412 0.020 1 595 78 61 LEU HA H 4.078 0.020 1 596 78 61 LEU HB2 H 2.053 0.020 2 597 78 61 LEU HB3 H 1.440 0.020 2 598 78 61 LEU HG H 0.771 0.020 1 599 78 61 LEU HD1 H 0.680 0.020 1 600 78 61 LEU HD2 H 0.680 0.020 1 601 78 61 LEU CA C 57.391 0.3 1 602 78 61 LEU CB C 40.999 0.3 1 603 78 61 LEU CG C 27.108 0.3 1 604 78 61 LEU CD1 C 26.200 0.3 1 605 78 61 LEU N N 116.018 0.3 1 606 79 62 ALA H H 7.789 0.020 1 607 79 62 ALA HA H 3.896 0.020 1 608 79 62 ALA HB H 1.130 0.020 1 609 79 62 ALA CA C 54.789 0.3 1 610 79 62 ALA CB C 17.880 0.3 1 611 79 62 ALA N N 120.914 0.3 1 612 80 63 ILE H H 7.690 0.020 1 613 80 63 ILE HA H 3.895 0.020 1 614 80 63 ILE HB H 1.861 0.020 1 615 80 63 ILE HG12 H 1.498 0.020 2 616 80 63 ILE HG13 H 1.060 0.020 2 617 80 63 ILE HG2 H 0.796 0.020 1 618 80 63 ILE HD1 H 0.646 0.020 1 619 80 63 ILE CA C 63.576 0.3 1 620 80 63 ILE CB C 38.607 0.3 1 621 80 63 ILE CG1 C 28.353 0.3 1 622 80 63 ILE CG2 C 17.030 0.3 1 623 80 63 ILE CD1 C 13.384 0.3 1 624 80 63 ILE N N 117.984 0.3 1 625 81 64 ILE H H 7.910 0.020 1 626 81 64 ILE HA H 3.984 0.020 1 627 81 64 ILE HB H 2.004 0.020 1 628 81 64 ILE HG12 H 1.473 0.020 2 629 81 64 ILE HG13 H 1.282 0.020 2 630 81 64 ILE HG2 H 0.920 0.020 1 631 81 64 ILE HD1 H 0.750 0.020 1 632 81 64 ILE CA C 63.608 0.3 1 633 81 64 ILE CB C 37.587 0.3 1 634 81 64 ILE CG1 C 26.791 0.3 1 635 81 64 ILE CG2 C 16.965 0.3 1 636 81 64 ILE CD1 C 14.306 0.3 1 637 82 65 GLY H H 7.765 0.020 1 638 82 65 GLY HA2 H 4.093 0.020 2 639 82 65 GLY HA3 H 3.807 0.020 2 640 82 65 GLY CA C 45.566 0.3 1 641 83 66 ASP H H 7.400 0.020 1 642 83 66 ASP HA H 4.332 0.020 1 643 83 66 ASP HB2 H 2.799 0.020 2 644 83 66 ASP HB3 H 2.611 0.020 2 645 83 66 ASP CA C 58.161 0.3 1 646 83 66 ASP CB C 41.771 0.3 1 647 83 66 ASP N N 119.914 0.3 1 648 84 67 ASP H H 8.523 0.020 1 649 84 67 ASP HA H 4.200 0.020 1 650 84 67 ASP HB2 H 2.611 0.020 1 651 84 67 ASP HB3 H 2.611 0.020 1 652 84 67 ASP CA C 57.270 0.3 1 653 84 67 ASP CB C 40.593 0.3 1 654 84 67 ASP N N 116.566 0.3 1 655 85 68 ILE H H 7.707 0.020 1 656 85 68 ILE HA H 3.753 0.020 1 657 85 68 ILE HB H 1.894 0.020 1 658 85 68 ILE HG12 H 1.519 0.020 2 659 85 68 ILE HG13 H 1.256 0.020 2 660 85 68 ILE HG2 H 0.976 0.020 1 661 85 68 ILE HD1 H 0.829 0.020 1 662 85 68 ILE CA C 63.782 0.3 1 663 85 68 ILE CB C 37.546 0.3 1 664 85 68 ILE CG1 C 29.008 0.3 1 665 85 68 ILE CG2 C 18.581 0.3 1 666 85 68 ILE CD1 C 12.703 0.3 1 667 85 68 ILE N N 120.454 0.3 1 668 86 69 ASN H H 8.440 0.020 1 669 86 69 ASN HA H 4.472 0.020 1 670 86 69 ASN HB2 H 2.784 0.020 1 671 86 69 ASN HB3 H 2.784 0.020 1 672 86 69 ASN HD21 H 6.713 0.020 1 673 86 69 ASN HD22 H 7.441 0.020 1 674 86 69 ASN CA C 56.087 0.3 1 675 86 69 ASN CB C 37.614 0.3 1 676 86 69 ASN N N 118.583 0.3 1 677 86 69 ASN ND2 N 112.106 0.3 1 678 87 70 ARG H H 8.214 0.020 1 679 87 70 ARG HA H 4.043 0.020 1 680 87 70 ARG HB2 H 1.766 0.020 1 681 87 70 ARG HB3 H 1.766 0.020 1 682 87 70 ARG HG2 H 1.745 0.020 2 683 87 70 ARG HG3 H 1.574 0.020 2 684 87 70 ARG HD2 H 3.103 0.020 1 685 87 70 ARG HD3 H 3.103 0.020 1 686 87 70 ARG HE H 6.629 0.020 1 687 87 70 ARG CA C 59.035 0.3 1 688 87 70 ARG CB C 29.845 0.3 1 689 87 70 ARG CG C 27.779 0.3 1 690 87 70 ARG CD C 43.383 0.3 1 691 87 70 ARG N N 117.819 0.3 1 692 88 71 ARG H H 7.438 0.020 1 693 88 71 ARG HA H 3.965 0.020 1 694 88 71 ARG HB2 H 1.620 0.020 2 695 88 71 ARG HB3 H 1.369 0.020 2 696 88 71 ARG HG2 H 1.203 0.020 2 697 88 71 ARG HG3 H 1.000 0.020 2 698 88 71 ARG HD2 H 2.938 0.020 2 699 88 71 ARG HD3 H 2.900 0.020 2 700 88 71 ARG HE H 6.589 0.020 1 701 88 71 ARG CA C 58.161 0.3 1 702 88 71 ARG CB C 30.376 0.3 1 703 88 71 ARG CG C 27.059 0.3 1 704 88 71 ARG CD C 43.244 0.3 1 705 88 71 ARG N N 117.971 0.3 1 706 89 72 TYR H H 7.635 0.020 1 707 89 72 TYR HA H 4.753 0.020 1 708 89 72 TYR HB2 H 3.274 0.020 2 709 89 72 TYR HB3 H 2.710 0.020 2 710 89 72 TYR HD1 H 7.161 0.020 1 711 89 72 TYR HD2 H 7.161 0.020 1 712 89 72 TYR HE1 H 6.557 0.020 1 713 89 72 TYR HE2 H 6.557 0.020 1 714 89 72 TYR CA C 59.481 0.3 1 715 89 72 TYR CB C 39.610 0.3 1 716 89 72 TYR CD2 C 133.533 0.3 1 717 89 72 TYR CE2 C 118.185 0.3 1 718 89 72 TYR N N 114.591 0.3 1 719 90 73 ASP H H 8.282 0.020 1 720 90 73 ASP HA H 4.820 0.020 1 721 90 73 ASP HB2 H 2.999 0.020 2 722 90 73 ASP HB3 H 2.571 0.020 2 723 90 73 ASP CA C 58.200 0.3 1 724 90 73 ASP CB C 41.407 0.3 1 725 91 74 SER H H 8.717 0.020 1 726 91 74 SER HA H 4.170 0.020 1 727 91 74 SER HB2 H 3.883 0.020 1 728 91 74 SER HB3 H 3.883 0.020 1 729 91 74 SER CA C 61.780 0.3 1 730 91 74 SER CB C 61.891 0.3 1 731 91 74 SER N N 115.266 0.3 1 732 92 75 GLU H H 8.025 0.020 1 733 92 75 GLU HA H 4.056 0.020 1 734 92 75 GLU HB2 H 1.835 0.020 1 735 92 75 GLU HB3 H 1.835 0.020 1 736 92 75 GLU HG2 H 2.183 0.020 1 737 92 75 GLU HG3 H 2.183 0.020 1 738 92 75 GLU CA C 58.928 0.3 1 739 92 75 GLU CB C 29.796 0.3 1 740 92 75 GLU CG C 35.470 0.3 1 741 92 75 GLU N N 122.093 0.3 1 742 93 76 PHE H H 7.801 0.020 1 743 93 76 PHE HA H 4.171 0.020 1 744 93 76 PHE HB2 H 3.226 0.020 2 745 93 76 PHE HB3 H 3.013 0.020 2 746 93 76 PHE HD1 H 6.839 0.020 1 747 93 76 PHE HD2 H 6.839 0.020 1 748 93 76 PHE HE1 H 7.221 0.020 1 749 93 76 PHE HE2 H 7.221 0.020 1 750 93 76 PHE HZ H 7.038 0.020 1 751 93 76 PHE CA C 60.704 0.3 1 752 93 76 PHE CB C 38.780 0.3 1 753 93 76 PHE CD1 C 133.289 0.3 1 754 93 76 PHE CE1 C 130.952 0.3 1 755 93 76 PHE CZ C 129.256 0.3 1 756 94 77 GLN H H 8.609 0.020 1 757 94 77 GLN HA H 3.847 0.020 1 758 94 77 GLN HB2 H 2.188 0.020 1 759 94 77 GLN HB3 H 2.188 0.020 1 760 94 77 GLN HG2 H 2.463 0.020 2 761 94 77 GLN HG3 H 2.274 0.020 2 762 94 77 GLN HE21 H 6.780 0.020 1 763 94 77 GLN HE22 H 7.895 0.020 1 764 94 77 GLN CA C 59.981 0.3 1 765 94 77 GLN CB C 28.415 0.3 1 766 94 77 GLN CG C 34.320 0.3 1 767 94 77 GLN N N 118.578 0.3 1 768 94 77 GLN NE2 N 115.521 0.3 1 769 95 78 THR H H 7.826 0.020 1 770 95 78 THR HA H 3.811 0.020 1 771 95 78 THR HB H 4.140 0.020 1 772 95 78 THR HG2 H 1.073 0.020 1 773 95 78 THR CA C 66.391 0.3 1 774 95 78 THR CB C 68.361 0.3 1 775 95 78 THR CG2 C 21.934 0.3 1 776 95 78 THR N N 116.128 0.3 1 777 96 79 MET H H 7.728 0.020 1 778 96 79 MET HA H 3.933 0.020 1 779 96 79 MET HB2 H 1.676 0.020 1 780 96 79 MET HB3 H 1.676 0.020 1 781 96 79 MET HG2 H 2.679 0.020 2 782 96 79 MET HG3 H 2.366 0.020 2 783 96 79 MET HE H 1.504 0.020 1 784 96 79 MET CA C 59.949 0.3 1 785 96 79 MET CB C 33.087 0.3 1 786 96 79 MET CG C 33.221 0.3 1 787 96 79 MET CE C 17.480 0.3 1 788 96 79 MET N N 120.474 0.3 1 789 97 80 LEU H H 8.112 0.020 1 790 97 80 LEU HA H 3.604 0.020 1 791 97 80 LEU HB2 H 1.550 0.020 2 792 97 80 LEU HB3 H 0.549 0.020 2 793 97 80 LEU HG H 1.371 0.020 1 794 97 80 LEU HD1 H 0.602 0.020 1 795 97 80 LEU HD2 H 0.557 0.020 1 796 97 80 LEU CA C 57.771 0.3 1 797 97 80 LEU CB C 40.836 0.3 1 798 97 80 LEU CG C 26.938 0.3 1 799 97 80 LEU CD1 C 23.605 0.3 1 800 97 80 LEU CD2 C 25.481 0.3 1 801 97 80 LEU N N 118.904 0.3 1 802 98 81 GLN H H 7.754 0.020 1 803 98 81 GLN HA H 4.003 0.020 1 804 98 81 GLN HB2 H 2.229 0.020 2 805 98 81 GLN HB3 H 2.070 0.020 2 806 98 81 GLN HG2 H 2.467 0.020 1 807 98 81 GLN HG3 H 2.467 0.020 1 808 98 81 GLN HE21 H 6.634 0.020 1 809 98 81 GLN HE22 H 7.065 0.020 1 810 98 81 GLN CA C 58.337 0.3 1 811 98 81 GLN CB C 27.659 0.3 1 812 98 81 GLN CG C 33.542 0.3 1 813 98 81 GLN N N 116.798 0.3 1 814 98 81 GLN NE2 N 111.008 0.3 1 815 99 82 HIS H H 7.504 0.020 1 816 99 82 HIS HA H 4.442 0.020 1 817 99 82 HIS HB2 H 3.160 0.020 1 818 99 82 HIS HB3 H 3.160 0.020 1 819 99 82 HIS HD2 H 7.129 0.020 1 820 99 82 HIS HE1 H 8.283 0.020 1 821 99 82 HIS CA C 57.025 0.3 1 822 99 82 HIS CB C 28.848 0.3 1 823 99 82 HIS CD2 C 119.922 0.3 1 824 99 82 HIS CE1 C 137.317 0.3 1 825 99 82 HIS N N 115.943 0.3 1 826 100 83 LEU H H 8.013 0.020 1 827 100 83 LEU HA H 3.803 0.020 1 828 100 83 LEU HB2 H 1.671 0.020 2 829 100 83 LEU HB3 H 1.219 0.020 2 830 100 83 LEU HG H 1.175 0.020 1 831 100 83 LEU HD1 H 0.425 0.020 1 832 100 83 LEU HD2 H 0.113 0.020 1 833 100 83 LEU CA C 56.801 0.3 1 834 100 83 LEU CB C 42.563 0.3 1 835 100 83 LEU CG C 26.359 0.3 1 836 100 83 LEU CD1 C 24.924 0.3 1 837 100 83 LEU CD2 C 22.794 0.3 1 838 100 83 LEU N N 121.347 0.3 1 839 101 84 GLN H H 7.763 0.020 1 840 101 84 GLN HA H 4.003 0.020 1 841 101 84 GLN HB2 H 2.053 0.020 1 842 101 84 GLN HB3 H 2.053 0.020 1 843 101 84 GLN HG2 H 2.243 0.020 1 844 101 84 GLN HG3 H 2.243 0.020 1 845 101 84 GLN HE21 H 6.692 0.020 1 846 101 84 GLN HE22 H 7.308 0.020 1 847 101 84 GLN CA C 55.685 0.3 1 848 101 84 GLN CB C 27.301 0.3 1 849 101 84 GLN CG C 34.221 0.3 1 850 101 84 GLN N N 110.029 0.3 1 851 101 84 GLN NE2 N 110.897 0.3 1 852 102 85 PRO HA H 4.926 0.020 1 853 102 85 PRO HB2 H 1.834 0.020 2 854 102 85 PRO HB3 H 1.696 0.020 2 855 102 85 PRO HG2 H 1.456 0.020 1 856 102 85 PRO HG3 H 1.456 0.020 1 857 102 85 PRO HD2 H 3.337 0.020 1 858 102 85 PRO HD3 H 3.337 0.020 1 859 102 85 PRO CA C 62.372 0.3 1 860 102 85 PRO CB C 31.963 0.3 1 861 102 85 PRO CG C 27.456 0.3 1 862 102 85 PRO CD C 49.686 0.3 1 863 103 86 THR H H 9.386 0.020 1 864 103 86 THR HA H 4.420 0.020 1 865 103 86 THR HB H 4.547 0.020 1 866 103 86 THR HG2 H 1.148 0.020 1 867 103 86 THR CA C 58.716 0.3 1 868 103 86 THR CB C 72.929 0.3 1 869 103 86 THR CG2 C 21.383 0.3 1 870 103 86 THR N N 114.119 0.3 1 871 104 87 ALA H H 8.723 0.020 1 872 104 87 ALA HA H 3.737 0.020 1 873 104 87 ALA HB H 1.279 0.020 1 874 104 87 ALA CA C 54.782 0.3 1 875 104 87 ALA CB C 18.050 0.3 1 876 104 87 ALA N N 120.374 0.3 1 877 105 88 GLU H H 7.969 0.020 1 878 105 88 GLU HA H 4.122 0.020 1 879 105 88 GLU HB2 H 1.881 0.020 1 880 105 88 GLU HB3 H 1.881 0.020 1 881 105 88 GLU HG2 H 2.263 0.020 2 882 105 88 GLU HG3 H 2.192 0.020 2 883 105 88 GLU CA C 58.707 0.3 1 884 105 88 GLU CB C 29.445 0.3 1 885 105 88 GLU CG C 36.480 0.3 1 886 105 88 GLU N N 113.834 0.3 1 887 106 89 ASN H H 7.151 0.020 1 888 106 89 ASN HA H 4.781 0.020 1 889 106 89 ASN HB2 H 2.255 0.020 1 890 106 89 ASN HB3 H 2.255 0.020 1 891 106 89 ASN HD21 H 6.599 0.020 1 892 106 89 ASN HD22 H 7.262 0.020 1 893 106 89 ASN CA C 52.222 0.3 1 894 106 89 ASN CB C 38.983 0.3 1 895 106 89 ASN N N 114.135 0.3 1 896 106 89 ASN ND2 N 110.685 0.3 1 897 107 90 ALA H H 7.940 0.020 1 898 107 90 ALA HA H 3.858 0.020 1 899 107 90 ALA HB H 1.716 0.020 1 900 107 90 ALA CA C 56.988 0.3 1 901 107 90 ALA CB C 18.278 0.3 1 902 107 90 ALA N N 121.280 0.3 1 903 108 91 TYR H H 8.783 0.020 1 904 108 91 TYR HA H 3.048 0.020 1 905 108 91 TYR HB2 H 2.670 0.020 2 906 108 91 TYR HB3 H 2.594 0.020 2 907 108 91 TYR HD1 H 6.509 0.020 1 908 108 91 TYR HD2 H 6.509 0.020 1 909 108 91 TYR HE1 H 6.729 0.020 1 910 108 91 TYR HE2 H 6.729 0.020 1 911 108 91 TYR CA C 60.578 0.3 1 912 108 91 TYR CB C 36.804 0.3 1 913 108 91 TYR CD2 C 132.909 0.3 1 914 108 91 TYR CE2 C 118.443 0.3 1 915 108 91 TYR N N 117.339 0.3 1 916 109 92 GLU H H 8.084 0.020 1 917 109 92 GLU HA H 3.681 0.020 1 918 109 92 GLU HB2 H 1.981 0.020 2 919 109 92 GLU HB3 H 1.837 0.020 2 920 109 92 GLU HG2 H 2.212 0.020 1 921 109 92 GLU HG3 H 2.212 0.020 1 922 109 92 GLU CA C 59.152 0.3 1 923 109 92 GLU CB C 28.782 0.3 1 924 109 92 GLU CG C 35.515 0.3 1 925 109 92 GLU N N 123.316 0.3 1 926 110 93 TYR H H 8.282 0.020 1 927 110 93 TYR HA H 4.339 0.020 1 928 110 93 TYR HB2 H 3.022 0.020 2 929 110 93 TYR HB3 H 2.829 0.020 2 930 110 93 TYR HD1 H 6.586 0.020 1 931 110 93 TYR HD2 H 6.586 0.020 1 932 110 93 TYR HE1 H 6.876 0.020 1 933 110 93 TYR HE2 H 6.876 0.020 1 934 110 93 TYR CA C 58.527 0.3 1 935 110 93 TYR CB C 36.323 0.3 1 936 110 93 TYR CD2 C 130.561 0.3 1 937 110 93 TYR CE2 C 118.978 0.3 1 938 110 93 TYR N N 117.254 0.3 1 939 111 94 PHE H H 9.197 0.020 1 940 111 94 PHE HA H 3.889 0.020 1 941 111 94 PHE HB2 H 2.951 0.020 1 942 111 94 PHE HB3 H 2.951 0.020 1 943 111 94 PHE HD1 H 6.738 0.020 1 944 111 94 PHE HD2 H 6.738 0.020 1 945 111 94 PHE HE1 H 6.827 0.020 1 946 111 94 PHE HE2 H 6.827 0.020 1 947 111 94 PHE HZ H 6.775 0.020 1 948 111 94 PHE CA C 62.350 0.3 1 949 111 94 PHE CB C 39.369 0.3 1 950 111 94 PHE CD2 C 132.324 0.3 1 951 111 94 PHE CE2 C 130.552 0.3 1 952 111 94 PHE CZ C 129.479 0.3 1 953 111 94 PHE N N 119.028 0.3 1 954 112 95 THR H H 8.315 0.020 1 955 112 95 THR HA H 3.411 0.020 1 956 112 95 THR HB H 3.932 0.020 1 957 112 95 THR HG2 H 1.065 0.020 1 958 112 95 THR CA C 67.185 0.3 1 959 112 95 THR CB C 68.294 0.3 1 960 112 95 THR CG2 C 21.198 0.3 1 961 112 95 THR N N 113.669 0.3 1 962 113 96 LYS H H 8.335 0.020 1 963 113 96 LYS HA H 3.854 0.020 1 964 113 96 LYS HB2 H 1.771 0.020 1 965 113 96 LYS HB3 H 1.771 0.020 1 966 113 96 LYS HG2 H 1.333 0.020 1 967 113 96 LYS HG3 H 1.333 0.020 1 968 113 96 LYS HD2 H 1.624 0.020 2 969 113 96 LYS HD3 H 1.515 0.020 2 970 113 96 LYS HE2 H 2.874 0.020 1 971 113 96 LYS HE3 H 2.874 0.020 1 972 113 96 LYS CA C 60.416 0.3 1 973 113 96 LYS CB C 33.219 0.3 1 974 113 96 LYS CG C 26.552 0.3 1 975 113 96 LYS CD C 29.714 0.3 1 976 113 96 LYS CE C 42.119 0.3 1 977 113 96 LYS N N 124.090 0.3 1 978 114 97 ILE H H 8.042 0.020 1 979 114 97 ILE HA H 3.145 0.020 1 980 114 97 ILE HB H 1.443 0.020 1 981 114 97 ILE HG12 H 1.732 0.020 2 982 114 97 ILE HG13 H 0.795 0.020 2 983 114 97 ILE HG2 H -0.167 0.020 1 984 114 97 ILE HD1 H 0.581 0.020 1 985 114 97 ILE CA C 65.550 0.3 1 986 114 97 ILE CB C 37.402 0.3 1 987 114 97 ILE CG1 C 31.697 0.3 1 988 114 97 ILE CG2 C 17.706 0.3 1 989 114 97 ILE CD1 C 14.414 0.3 1 990 114 97 ILE N N 120.457 0.3 1 991 115 98 ALA H H 8.208 0.020 1 992 115 98 ALA HA H 3.219 0.020 1 993 115 98 ALA HB H -0.199 0.020 1 994 115 98 ALA CA C 54.940 0.3 1 995 115 98 ALA CB C 16.345 0.3 1 996 115 98 ALA N N 121.066 0.3 1 997 116 99 THR H H 7.893 0.020 1 998 116 99 THR HA H 3.808 0.020 1 999 116 99 THR HB H 4.124 0.020 1 1000 116 99 THR HG2 H 1.192 0.020 1 1001 116 99 THR CA C 67.557 0.3 1 1002 116 99 THR CB C 68.431 0.3 1 1003 116 99 THR CG2 C 20.943 0.3 1 1004 116 99 THR N N 112.803 0.3 1 1005 117 100 SER H H 7.139 0.020 1 1006 117 100 SER HA H 4.070 0.020 1 1007 117 100 SER HB2 H 3.661 0.020 2 1008 117 100 SER HB3 H 3.592 0.020 2 1009 117 100 SER CA C 61.879 0.3 1 1010 117 100 SER CB C 62.907 0.3 1 1011 117 100 SER N N 115.935 0.3 1 1012 118 101 LEU H H 7.844 0.020 1 1013 118 101 LEU HA H 3.596 0.020 1 1014 118 101 LEU HB2 H 1.688 0.020 2 1015 118 101 LEU HB3 H 0.918 0.020 2 1016 118 101 LEU HG H 1.123 0.020 1 1017 118 101 LEU HD1 H 0.305 0.020 1 1018 118 101 LEU HD2 H 0.175 0.020 1 1019 118 101 LEU CA C 58.014 0.3 1 1020 118 101 LEU CB C 41.687 0.3 1 1021 118 101 LEU CG C 26.188 0.3 1 1022 118 101 LEU CD1 C 22.444 0.3 1 1023 118 101 LEU CD2 C 25.373 0.3 1 1024 118 101 LEU N N 123.462 0.3 1 1025 119 102 PHE H H 6.878 0.020 1 1026 119 102 PHE HA H 4.721 0.020 1 1027 119 102 PHE HB2 H 3.283 0.020 2 1028 119 102 PHE HB3 H 2.613 0.020 2 1029 119 102 PHE HD1 H 7.505 0.020 1 1030 119 102 PHE HD2 H 7.505 0.020 1 1031 119 102 PHE HE1 H 6.907 0.020 1 1032 119 102 PHE HE2 H 6.907 0.020 1 1033 119 102 PHE HZ H 6.876 0.020 1 1034 119 102 PHE CA C 58.698 0.3 1 1035 119 102 PHE CB C 38.838 0.3 1 1036 119 102 PHE CD1 C 133.210 0.3 1 1037 119 102 PHE CE1 C 130.635 0.3 1 1038 119 102 PHE CZ C 128.880 0.3 1 1039 119 102 PHE N N 110.270 0.3 1 1040 120 103 GLU H H 7.551 0.020 1 1041 120 103 GLU HA H 4.016 0.020 1 1042 120 103 GLU HB2 H 2.139 0.020 2 1043 120 103 GLU HB3 H 1.985 0.020 2 1044 120 103 GLU HG2 H 2.273 0.020 1 1045 120 103 GLU HG3 H 2.273 0.020 1 1046 120 103 GLU CA C 59.532 0.3 1 1047 120 103 GLU CB C 29.337 0.3 1 1048 120 103 GLU CG C 35.680 0.3 1 1049 120 103 GLU N N 123.135 0.3 1 1050 121 104 SER H H 7.712 0.020 1 1051 121 104 SER HA H 4.522 0.020 1 1052 121 104 SER HB2 H 4.097 0.020 2 1053 121 104 SER HB3 H 3.744 0.020 2 1054 121 104 SER CA C 57.342 0.3 1 1055 121 104 SER CB C 63.353 0.3 1 1056 121 104 SER N N 107.983 0.3 1 1057 122 105 GLY H H 7.317 0.020 1 1058 122 105 GLY HA2 H 4.385 0.020 2 1059 122 105 GLY HA3 H 3.639 0.020 2 1060 122 105 GLY CA C 44.419 0.3 1 1061 122 105 GLY N N 110.748 0.3 1 1062 123 106 ILE H H 7.963 0.020 1 1063 123 106 ILE HA H 3.724 0.020 1 1064 123 106 ILE HB H 0.379 0.020 1 1065 123 106 ILE HG12 H 1.303 0.020 2 1066 123 106 ILE HG13 H 0.215 0.020 2 1067 123 106 ILE HG2 H -0.830 0.020 1 1068 123 106 ILE HD1 H 0.345 0.020 1 1069 123 106 ILE CA C 61.383 0.3 1 1070 123 106 ILE CB C 40.588 0.3 1 1071 123 106 ILE CG1 C 26.893 0.3 1 1072 123 106 ILE CG2 C 16.544 0.3 1 1073 123 106 ILE CD1 C 14.632 0.3 1 1074 123 106 ILE N N 117.061 0.3 1 1075 124 107 ASN H H 6.434 0.020 1 1076 124 107 ASN HA H 4.204 0.020 1 1077 124 107 ASN HB2 H 3.318 0.020 2 1078 124 107 ASN HB3 H 2.935 0.020 2 1079 124 107 ASN CA C 51.886 0.3 1 1080 124 107 ASN CB C 39.033 0.3 1 1081 124 107 ASN N N 117.915 0.3 1 1082 125 108 TRP H H 8.824 0.020 1 1083 125 108 TRP HA H 4.470 0.020 1 1084 125 108 TRP HB2 H 3.404 0.020 2 1085 125 108 TRP HB3 H 3.152 0.020 2 1086 125 108 TRP HD1 H 6.995 0.020 1 1087 125 108 TRP HE1 H 9.704 0.020 1 1088 125 108 TRP HE3 H 6.680 0.020 1 1089 125 108 TRP HZ2 H 6.996 0.020 1 1090 125 108 TRP HZ3 H 6.418 0.020 1 1091 125 108 TRP HH2 H 5.809 0.020 1 1092 125 108 TRP CA C 61.257 0.3 1 1093 125 108 TRP CB C 30.287 0.3 1 1094 125 108 TRP CD1 C 127.655 0.3 1 1095 125 108 TRP CE3 C 118.829 0.3 1 1096 125 108 TRP CZ2 C 114.149 0.3 1 1097 125 108 TRP CZ3 C 119.719 0.3 1 1098 125 108 TRP CH2 C 123.963 0.3 1 1099 125 108 TRP N N 119.673 0.3 1 1100 125 108 TRP NE1 N 129.705 0.3 1 1101 126 109 GLY H H 9.118 0.020 1 1102 126 109 GLY HA2 H 4.458 0.020 2 1103 126 109 GLY HA3 H 3.579 0.020 2 1104 126 109 GLY CA C 48.294 0.3 1 1105 126 109 GLY N N 107.516 0.3 1 1106 127 110 ARG H H 8.616 0.020 1 1107 127 110 ARG HA H 3.742 0.020 1 1108 127 110 ARG HB2 H 1.326 0.020 1 1109 127 110 ARG HB3 H 1.326 0.020 1 1110 127 110 ARG HG2 H 1.013 0.020 1 1111 127 110 ARG HG3 H 1.013 0.020 1 1112 127 110 ARG HD2 H 2.660 0.020 2 1113 127 110 ARG HD3 H 2.423 0.020 2 1114 127 110 ARG HE H 6.388 0.020 1 1115 127 110 ARG CA C 59.551 0.3 1 1116 127 110 ARG CB C 31.163 0.3 1 1117 127 110 ARG CG C 29.720 0.3 1 1118 127 110 ARG CD C 43.292 0.3 1 1119 127 110 ARG N N 119.610 0.3 1 1120 127 110 ARG NE N 117.953 0.3 1 1121 128 111 VAL H H 7.762 0.020 1 1122 128 111 VAL HA H 3.662 0.020 1 1123 128 111 VAL HB H 2.734 0.020 1 1124 128 111 VAL HG1 H 1.099 0.020 1 1125 128 111 VAL HG2 H 0.586 0.020 1 1126 128 111 VAL CA C 68.387 0.3 1 1127 128 111 VAL CB C 31.127 0.3 1 1128 128 111 VAL CG1 C 21.786 0.3 1 1129 128 111 VAL CG2 C 22.523 0.3 1 1130 128 111 VAL N N 120.289 0.3 1 1131 129 112 VAL H H 8.433 0.020 1 1132 129 112 VAL HA H 3.449 0.020 1 1133 129 112 VAL HB H 2.397 0.020 1 1134 129 112 VAL HG1 H 1.251 0.020 1 1135 129 112 VAL HG2 H 1.058 0.020 1 1136 129 112 VAL CA C 67.772 0.3 1 1137 129 112 VAL CB C 30.918 0.3 1 1138 129 112 VAL CG1 C 24.453 0.3 1 1139 129 112 VAL CG2 C 22.999 0.3 1 1140 129 112 VAL N N 119.577 0.3 1 1141 130 113 ALA H H 8.766 0.020 1 1142 130 113 ALA HA H 4.069 0.020 1 1143 130 113 ALA HB H 1.280 0.020 1 1144 130 113 ALA CA C 54.978 0.3 1 1145 130 113 ALA CB C 17.446 0.3 1 1146 130 113 ALA N N 123.330 0.3 1 1147 131 114 LEU H H 8.178 0.020 1 1148 131 114 LEU HA H 3.961 0.020 1 1149 131 114 LEU HB2 H 2.589 0.020 2 1150 131 114 LEU HB3 H 1.681 0.020 2 1151 131 114 LEU HG H 1.737 0.020 1 1152 131 114 LEU HD1 H 1.130 0.020 1 1153 131 114 LEU HD2 H 0.770 0.020 1 1154 131 114 LEU CA C 58.353 0.3 1 1155 131 114 LEU CB C 40.750 0.3 1 1156 131 114 LEU CG C 27.079 0.3 1 1157 131 114 LEU CD1 C 25.853 0.3 1 1158 131 114 LEU CD2 C 23.635 0.3 1 1159 131 114 LEU N N 120.040 0.3 1 1160 132 115 LEU H H 7.927 0.020 1 1161 132 115 LEU HA H 3.952 0.020 1 1162 132 115 LEU HB2 H 1.495 0.020 2 1163 132 115 LEU HB3 H 0.648 0.020 2 1164 132 115 LEU HG H 0.643 0.020 1 1165 132 115 LEU HD1 H 0.749 0.020 1 1166 132 115 LEU HD2 H 0.749 0.020 1 1167 132 115 LEU CA C 58.620 0.3 1 1168 132 115 LEU CB C 38.835 0.3 1 1169 132 115 LEU CG C 26.224 0.3 1 1170 132 115 LEU CD1 C 22.188 0.3 1 1171 132 115 LEU N N 119.150 0.3 1 1172 133 116 GLY H H 8.752 0.020 1 1173 133 116 GLY HA2 H 4.175 0.020 1 1174 133 116 GLY HA3 H 4.175 0.020 1 1175 133 116 GLY CA C 48.339 0.3 1 1176 133 116 GLY N N 107.066 0.3 1 1177 134 117 PHE H H 8.606 0.020 1 1178 134 117 PHE HA H 4.601 0.020 1 1179 134 117 PHE HB2 H 3.372 0.020 1 1180 134 117 PHE HB3 H 3.372 0.020 1 1181 134 117 PHE HD1 H 7.005 0.020 1 1182 134 117 PHE HD2 H 7.005 0.020 1 1183 134 117 PHE HE1 H 6.895 0.020 1 1184 134 117 PHE HE2 H 6.895 0.020 1 1185 134 117 PHE HZ H 6.772 0.020 1 1186 134 117 PHE CA C 59.884 0.3 1 1187 134 117 PHE CB C 38.622 0.3 1 1188 134 117 PHE CD2 C 131.883 0.3 1 1189 134 117 PHE CE2 C 131.276 0.3 1 1190 134 117 PHE CZ C 129.538 0.3 1 1191 134 117 PHE N N 123.521 0.3 1 1192 135 118 GLY H H 8.715 0.020 1 1193 135 118 GLY HA2 H 3.561 0.020 2 1194 135 118 GLY HA3 H 3.436 0.020 2 1195 135 118 GLY CA C 47.731 0.3 1 1196 135 118 GLY N N 106.412 0.3 1 1197 136 119 TYR H H 8.809 0.020 1 1198 136 119 TYR HA H 4.116 0.020 1 1199 136 119 TYR HB2 H 3.654 0.020 2 1200 136 119 TYR HB3 H 3.227 0.020 2 1201 136 119 TYR HD1 H 6.900 0.020 1 1202 136 119 TYR HD2 H 6.900 0.020 1 1203 136 119 TYR HE1 H 6.669 0.020 1 1204 136 119 TYR HE2 H 6.669 0.020 1 1205 136 119 TYR CA C 61.564 0.3 1 1206 136 119 TYR CB C 38.469 0.3 1 1207 136 119 TYR CD1 C 132.682 0.3 1 1208 136 119 TYR CE1 C 118.359 0.3 1 1209 136 119 TYR N N 121.461 0.3 1 1210 137 120 ARG H H 8.646 0.020 1 1211 137 120 ARG HA H 3.647 0.020 1 1212 137 120 ARG HB2 H 1.959 0.020 2 1213 137 120 ARG HB3 H 1.570 0.020 2 1214 137 120 ARG HG2 H 1.742 0.020 1 1215 137 120 ARG HG3 H 1.742 0.020 1 1216 137 120 ARG HD2 H 3.159 0.020 2 1217 137 120 ARG HD3 H 3.045 0.020 2 1218 137 120 ARG HE H 6.535 0.020 1 1219 137 120 ARG CA C 58.904 0.3 1 1220 137 120 ARG CB C 29.189 0.3 1 1221 137 120 ARG CG C 27.982 0.3 1 1222 137 120 ARG CD C 43.134 0.3 1 1223 137 120 ARG N N 117.518 0.3 1 1224 138 121 LEU H H 9.065 0.020 1 1225 138 121 LEU HA H 3.905 0.020 1 1226 138 121 LEU HB2 H 1.870 0.020 2 1227 138 121 LEU HB3 H 1.128 0.020 2 1228 138 121 LEU HG H 1.004 0.020 1 1229 138 121 LEU HD1 H 0.866 0.020 1 1230 138 121 LEU HD2 H 0.866 0.020 1 1231 138 121 LEU CA C 58.454 0.3 1 1232 138 121 LEU CB C 41.801 0.3 1 1233 138 121 LEU CG C 26.542 0.3 1 1234 138 121 LEU CD1 C 23.517 0.3 1 1235 138 121 LEU N N 121.658 0.3 1 1236 139 122 ALA H H 8.237 0.020 1 1237 139 122 ALA HA H 4.004 0.020 1 1238 139 122 ALA HB H 1.427 0.020 1 1239 139 122 ALA CA C 55.174 0.3 1 1240 139 122 ALA CB C 17.943 0.3 1 1241 139 122 ALA N N 120.012 0.3 1 1242 140 123 LEU H H 8.191 0.020 1 1243 140 123 LEU HA H 4.000 0.020 1 1244 140 123 LEU HB2 H 1.553 0.020 2 1245 140 123 LEU HB3 H 1.109 0.020 2 1246 140 123 LEU HG H 1.393 0.020 1 1247 140 123 LEU HD1 H 0.804 0.020 1 1248 140 123 LEU HD2 H 0.804 0.020 1 1249 140 123 LEU CA C 57.805 0.3 1 1250 140 123 LEU CB C 42.324 0.3 1 1251 140 123 LEU CG C 26.841 0.3 1 1252 140 123 LEU CD1 C 25.202 0.3 1 1253 140 123 LEU N N 119.522 0.3 1 1254 141 124 HIS H H 8.253 0.020 1 1255 141 124 HIS HA H 4.183 0.020 1 1256 141 124 HIS HB2 H 3.193 0.020 2 1257 141 124 HIS HB3 H 3.155 0.020 2 1258 141 124 HIS HD2 H 7.128 0.020 1 1259 141 124 HIS HE1 H 7.237 0.020 1 1260 141 124 HIS CA C 60.960 0.3 1 1261 141 124 HIS CB C 31.708 0.3 1 1262 141 124 HIS CD2 C 119.771 0.3 1 1263 141 124 HIS CE1 C 138.164 0.3 1 1264 141 124 HIS N N 117.834 0.3 1 1265 142 125 VAL H H 8.455 0.020 1 1266 142 125 VAL HA H 3.887 0.020 1 1267 142 125 VAL HB H 2.080 0.020 1 1268 142 125 VAL HG1 H 0.968 0.020 1 1269 142 125 VAL HG2 H 0.692 0.020 1 1270 142 125 VAL CA C 65.948 0.3 1 1271 142 125 VAL CB C 30.264 0.3 1 1272 142 125 VAL CG1 C 19.942 0.3 1 1273 142 125 VAL CG2 C 20.886 0.3 1 1274 142 125 VAL N N 113.700 0.3 1 1275 143 126 TYR H H 7.750 0.020 1 1276 143 126 TYR HA H 4.320 0.020 1 1277 143 126 TYR HB2 H 3.174 0.020 1 1278 143 126 TYR HB3 H 3.174 0.020 1 1279 143 126 TYR HD1 H 7.296 0.020 1 1280 143 126 TYR HD2 H 7.296 0.020 1 1281 143 126 TYR HE1 H 6.625 0.020 1 1282 143 126 TYR HE2 H 6.625 0.020 1 1283 143 126 TYR CA C 61.934 0.3 1 1284 143 126 TYR CB C 38.779 0.3 1 1285 143 126 TYR CD1 C 132.035 0.3 1 1286 143 126 TYR CE1 C 118.982 0.3 1 1287 143 126 TYR N N 123.307 0.3 1 1288 144 127 GLN H H 8.486 0.020 1 1289 144 127 GLN HA H 3.686 0.020 1 1290 144 127 GLN HB2 H 2.082 0.020 2 1291 144 127 GLN HB3 H 1.742 0.020 2 1292 144 127 GLN HG2 H 2.658 0.020 2 1293 144 127 GLN HG3 H 2.354 0.020 2 1294 144 127 GLN HE21 H 6.822 0.020 1 1295 144 127 GLN HE22 H 7.386 0.020 1 1296 144 127 GLN CA C 58.055 0.3 1 1297 144 127 GLN CB C 27.859 0.3 1 1298 144 127 GLN CG C 34.389 0.3 1 1299 144 127 GLN N N 118.560 0.3 1 1300 144 127 GLN NE2 N 110.565 0.3 1 1301 145 128 HIS H H 7.350 0.020 1 1302 145 128 HIS HA H 4.330 0.020 1 1303 145 128 HIS HB2 H 3.463 0.020 2 1304 145 128 HIS HB3 H 2.709 0.020 2 1305 145 128 HIS HD2 H 6.904 0.020 1 1306 145 128 HIS HE1 H 7.821 0.020 1 1307 145 128 HIS CA C 56.178 0.3 1 1308 145 128 HIS CB C 27.751 0.3 1 1309 145 128 HIS CD2 C 120.101 0.3 1 1310 145 128 HIS CE1 C 138.184 0.3 1 1311 145 128 HIS N N 114.312 0.3 1 1312 146 129 GLY H H 7.471 0.020 1 1313 146 129 GLY HA2 H 4.105 0.020 2 1314 146 129 GLY HA3 H 3.486 0.020 2 1315 146 129 GLY CA C 45.715 0.3 1 1316 146 129 GLY N N 106.537 0.3 1 1317 147 130 LEU H H 7.933 0.020 1 1318 147 130 LEU HA H 4.496 0.020 1 1319 147 130 LEU HB2 H 1.457 0.020 2 1320 147 130 LEU HB3 H 1.110 0.020 2 1321 147 130 LEU HG H 1.202 0.020 1 1322 147 130 LEU HD1 H 0.693 0.020 1 1323 147 130 LEU HD2 H 0.199 0.020 1 1324 147 130 LEU CA C 54.259 0.3 1 1325 147 130 LEU CB C 41.033 0.3 1 1326 147 130 LEU CG C 26.942 0.3 1 1327 147 130 LEU CD1 C 23.195 0.3 1 1328 147 130 LEU CD2 C 24.253 0.3 1 1329 147 130 LEU N N 123.302 0.3 1 1330 148 131 THR HA H 4.523 0.020 1 1331 148 131 THR HB H 4.313 0.020 1 1332 148 131 THR HG2 H 1.141 0.020 1 1333 148 131 THR CA C 61.027 0.3 1 1334 148 131 THR CB C 70.359 0.3 1 1335 148 131 THR CG2 C 21.551 0.3 1 1336 149 132 GLY H H 8.458 0.020 1 1337 149 132 GLY HA2 H 3.956 0.020 1 1338 149 132 GLY HA3 H 3.956 0.020 1 1339 149 132 GLY CA C 47.016 0.3 1 1340 150 133 PHE H H 9.331 0.020 1 1341 150 133 PHE HA H 4.555 0.020 1 1342 150 133 PHE HB2 H 2.906 0.020 2 1343 150 133 PHE HB3 H 2.669 0.020 2 1344 150 133 PHE HD1 H 7.070 0.020 1 1345 150 133 PHE HD2 H 7.070 0.020 1 1346 150 133 PHE HE1 H 7.085 0.020 1 1347 150 133 PHE HE2 H 7.085 0.020 1 1348 150 133 PHE HZ H 7.297 0.020 1 1349 150 133 PHE CA C 57.964 0.3 1 1350 150 133 PHE CB C 42.911 0.3 1 1351 150 133 PHE CD1 C 132.929 0.3 1 1352 150 133 PHE CE1 C 130.628 0.3 1 1353 150 133 PHE CZ C 129.298 0.3 1 1354 150 133 PHE N N 123.408 0.3 1 1355 151 134 LEU H H 8.470 0.020 1 1356 151 134 LEU HA H 3.859 0.020 1 1357 151 134 LEU HB2 H 1.571 0.020 1 1358 151 134 LEU HB3 H 1.571 0.020 1 1359 151 134 LEU HG H 1.436 0.020 1 1360 151 134 LEU HD1 H 0.782 0.020 1 1361 151 134 LEU HD2 H 0.782 0.020 1 1362 151 134 LEU CA C 58.454 0.3 1 1363 151 134 LEU CB C 40.948 0.3 1 1364 151 134 LEU CG C 26.992 0.3 1 1365 151 134 LEU CD1 C 23.753 0.3 1 1366 151 134 LEU N N 123.032 0.3 1 1367 152 135 GLY H H 8.577 0.020 1 1368 152 135 GLY HA2 H 3.719 0.020 2 1369 152 135 GLY HA3 H 3.566 0.020 2 1370 152 135 GLY CA C 46.676 0.3 1 1371 152 135 GLY N N 108.386 0.3 1 1372 153 136 GLN H H 7.106 0.020 1 1373 153 136 GLN HA H 3.532 0.020 1 1374 153 136 GLN HB2 H 0.837 0.020 2 1375 153 136 GLN HB3 H 0.644 0.020 2 1376 153 136 GLN HG2 H 1.859 0.020 2 1377 153 136 GLN HG3 H 1.784 0.020 2 1378 153 136 GLN HE21 H 6.764 0.020 1 1379 153 136 GLN HE22 H 7.121 0.020 1 1380 153 136 GLN CA C 57.844 0.3 1 1381 153 136 GLN CB C 26.442 0.3 1 1382 153 136 GLN CG C 33.798 0.3 1 1383 153 136 GLN N N 122.055 0.3 1 1384 153 136 GLN NE2 N 112.294 0.3 1 1385 154 137 VAL H H 7.033 0.020 1 1386 154 137 VAL HA H 2.428 0.020 1 1387 154 137 VAL HB H 1.805 0.020 1 1388 154 137 VAL HG1 H 0.778 0.020 1 1389 154 137 VAL HG2 H 0.778 0.020 1 1390 154 137 VAL CA C 66.089 0.3 1 1391 154 137 VAL CB C 31.463 0.3 1 1392 154 137 VAL CG1 C 23.094 0.3 1 1393 154 137 VAL N N 116.706 0.3 1 1394 155 138 THR H H 7.860 0.020 1 1395 155 138 THR HA H 3.317 0.020 1 1396 155 138 THR HB H 4.208 0.020 1 1397 155 138 THR HG2 H 1.207 0.020 1 1398 155 138 THR CA C 67.050 0.3 1 1399 155 138 THR CB C 68.307 0.3 1 1400 155 138 THR CG2 C 21.386 0.3 1 1401 155 138 THR N N 114.165 0.3 1 1402 156 139 ARG H H 7.019 0.020 1 1403 156 139 ARG HA H 3.769 0.020 1 1404 156 139 ARG HB2 H 1.838 0.020 2 1405 156 139 ARG HB3 H 1.746 0.020 2 1406 156 139 ARG HG2 H 1.626 0.020 2 1407 156 139 ARG HG3 H 1.580 0.020 2 1408 156 139 ARG HD2 H 3.066 0.020 1 1409 156 139 ARG HD3 H 3.066 0.020 1 1410 156 139 ARG CA C 58.769 0.3 1 1411 156 139 ARG CB C 28.693 0.3 1 1412 156 139 ARG CG C 26.421 0.3 1 1413 156 139 ARG CD C 43.067 0.3 1 1414 156 139 ARG N N 119.890 0.3 1 1415 157 140 PHE H H 8.030 0.020 1 1416 157 140 PHE HA H 4.426 0.020 1 1417 157 140 PHE HB2 H 2.681 0.020 2 1418 157 140 PHE HB3 H 2.303 0.020 2 1419 157 140 PHE HD1 H 6.615 0.020 1 1420 157 140 PHE HD2 H 6.615 0.020 1 1421 157 140 PHE HE1 H 7.048 0.020 1 1422 157 140 PHE HE2 H 7.048 0.020 1 1423 157 140 PHE HZ H 7.271 0.020 1 1424 157 140 PHE CA C 56.928 0.3 1 1425 157 140 PHE CB C 35.794 0.3 1 1426 157 140 PHE CD1 C 131.017 0.3 1 1427 157 140 PHE CE1 C 131.097 0.3 1 1428 157 140 PHE CZ C 129.227 0.3 1 1429 157 140 PHE N N 118.242 0.3 1 1430 158 141 VAL H H 7.607 0.020 1 1431 158 141 VAL HA H 3.425 0.020 1 1432 158 141 VAL HB H 1.805 0.020 1 1433 158 141 VAL HG1 H 0.630 0.020 1 1434 158 141 VAL HG2 H 0.292 0.020 1 1435 158 141 VAL CA C 67.288 0.3 1 1436 158 141 VAL CB C 31.554 0.3 1 1437 158 141 VAL CG1 C 21.238 0.3 1 1438 158 141 VAL CG2 C 21.577 0.3 1 1439 158 141 VAL N N 118.961 0.3 1 1440 159 142 VAL H H 8.039 0.020 1 1441 159 142 VAL HA H 3.358 0.020 1 1442 159 142 VAL HB H 1.988 0.020 1 1443 159 142 VAL HG1 H 0.968 0.020 1 1444 159 142 VAL HG2 H 0.929 0.020 1 1445 159 142 VAL CA C 67.570 0.3 1 1446 159 142 VAL CB C 32.355 0.3 1 1447 159 142 VAL CG1 C 22.072 0.3 1 1448 159 142 VAL CG2 C 21.037 0.3 1 1449 159 142 VAL N N 119.773 0.3 1 1450 160 143 ASP H H 8.752 0.020 1 1451 160 143 ASP HA H 4.293 0.020 1 1452 160 143 ASP HB2 H 2.946 0.020 2 1453 160 143 ASP HB3 H 2.830 0.020 2 1454 160 143 ASP CA C 57.567 0.3 1 1455 160 143 ASP CB C 41.474 0.3 1 1456 160 143 ASP N N 118.382 0.3 1 1457 161 144 PHE H H 8.558 0.020 1 1458 161 144 PHE HA H 4.175 0.020 1 1459 161 144 PHE HB2 H 3.680 0.020 2 1460 161 144 PHE HB3 H 3.251 0.020 2 1461 161 144 PHE HD1 H 6.818 0.020 1 1462 161 144 PHE HD2 H 6.818 0.020 1 1463 161 144 PHE HE1 H 6.931 0.020 1 1464 161 144 PHE HE2 H 6.931 0.020 1 1465 161 144 PHE HZ H 6.706 0.020 1 1466 161 144 PHE CA C 62.688 0.3 1 1467 161 144 PHE CB C 39.789 0.3 1 1468 161 144 PHE CD2 C 132.376 0.3 1 1469 161 144 PHE CE2 C 130.611 0.3 1 1470 161 144 PHE CZ C 129.310 0.3 1 1471 161 144 PHE N N 119.972 0.3 1 1472 162 145 MET H H 8.597 0.020 1 1473 162 145 MET HA H 3.702 0.020 1 1474 162 145 MET HB2 H 2.455 0.020 2 1475 162 145 MET HB3 H 1.755 0.020 2 1476 162 145 MET HG2 H 3.190 0.020 2 1477 162 145 MET HG3 H 2.477 0.020 2 1478 162 145 MET HE H 2.024 0.020 1 1479 162 145 MET CA C 59.342 0.3 1 1480 162 145 MET CB C 32.081 0.3 1 1481 162 145 MET CG C 33.305 0.3 1 1482 162 145 MET CE C 17.777 0.3 1 1483 162 145 MET N N 116.261 0.3 1 1484 163 146 LEU H H 8.291 0.020 1 1485 163 146 LEU HA H 3.952 0.020 1 1486 163 146 LEU HB2 H 1.377 0.020 1 1487 163 146 LEU HB3 H 1.377 0.020 1 1488 163 146 LEU HG H 1.005 0.020 1 1489 163 146 LEU HD1 H 0.642 0.020 1 1490 163 146 LEU HD2 H 0.642 0.020 1 1491 163 146 LEU CA C 57.856 0.3 1 1492 163 146 LEU CB C 42.236 0.3 1 1493 163 146 LEU CG C 26.341 0.3 1 1494 163 146 LEU CD1 C 24.701 0.3 1 1495 163 146 LEU N N 119.069 0.3 1 1496 164 147 HIS H H 8.111 0.020 1 1497 164 147 HIS HA H 4.430 0.020 1 1498 164 147 HIS HB2 H 3.109 0.020 2 1499 164 147 HIS HB3 H 2.954 0.020 2 1500 164 147 HIS HD2 H 6.779 0.020 1 1501 164 147 HIS HE1 H 8.466 0.020 1 1502 164 147 HIS CA C 57.289 0.3 1 1503 164 147 HIS CB C 28.766 0.3 1 1504 164 147 HIS CD2 C 120.456 0.3 1 1505 164 147 HIS CE1 C 136.932 0.3 1 1506 164 147 HIS N N 113.591 0.3 1 1507 165 148 HIS H H 7.789 0.020 1 1508 165 148 HIS HA H 4.602 0.020 1 1509 165 148 HIS HB2 H 2.764 0.020 2 1510 165 148 HIS HB3 H 1.714 0.020 2 1511 165 148 HIS HD2 H 6.773 0.020 1 1512 165 148 HIS HE1 H 8.406 0.020 1 1513 165 148 HIS CA C 54.752 0.3 1 1514 165 148 HIS CB C 26.766 0.3 1 1515 165 148 HIS CD2 C 120.367 0.3 1 1516 165 148 HIS CE1 C 136.242 0.3 1 1517 165 148 HIS N N 115.730 0.3 1 1518 166 149 CYS H H 7.761 0.020 1 1519 166 149 CYS HA H 4.274 0.020 1 1520 166 149 CYS HB2 H 3.035 0.020 2 1521 166 149 CYS HB3 H 2.987 0.020 2 1522 166 149 CYS CA C 61.452 0.3 1 1523 166 149 CYS CB C 25.215 0.3 1 1524 166 149 CYS N N 109.533 0.3 1 1525 167 150 ILE H H 7.574 0.020 1 1526 167 150 ILE HA H 3.563 0.020 1 1527 167 150 ILE HB H 1.737 0.020 1 1528 167 150 ILE HG12 H 0.821 0.020 2 1529 167 150 ILE HG13 H 0.774 0.020 2 1530 167 150 ILE HG2 H 0.526 0.020 1 1531 167 150 ILE HD1 H -0.285 0.020 1 1532 167 150 ILE CA C 62.212 0.3 1 1533 167 150 ILE CB C 35.969 0.3 1 1534 167 150 ILE CG1 C 28.057 0.3 1 1535 167 150 ILE CG2 C 18.624 0.3 1 1536 167 150 ILE CD1 C 8.951 0.3 1 1537 167 150 ILE N N 119.980 0.3 1 1538 168 151 ALA H H 7.935 0.020 1 1539 168 151 ALA HA H 3.775 0.020 1 1540 168 151 ALA HB H 1.335 0.020 1 1541 168 151 ALA CA C 55.082 0.3 1 1542 168 151 ALA CB C 16.505 0.3 1 1543 168 151 ALA N N 121.737 0.3 1 1544 169 152 ARG H H 7.936 0.020 1 1545 169 152 ARG HA H 3.550 0.020 1 1546 169 152 ARG HB2 H 1.759 0.020 2 1547 169 152 ARG HB3 H 1.573 0.020 2 1548 169 152 ARG HG2 H 1.426 0.020 1 1549 169 152 ARG HG3 H 1.426 0.020 1 1550 169 152 ARG HD2 H 3.098 0.020 1 1551 169 152 ARG HD3 H 3.098 0.020 1 1552 169 152 ARG HE H 6.629 0.020 1 1553 169 152 ARG CA C 59.581 0.3 1 1554 169 152 ARG CB C 29.380 0.3 1 1555 169 152 ARG CG C 26.610 0.3 1 1556 169 152 ARG CD C 43.439 0.3 1 1557 169 152 ARG N N 118.369 0.3 1 1558 170 153 TRP H H 7.259 0.020 1 1559 170 153 TRP HA H 3.763 0.020 1 1560 170 153 TRP HB2 H 3.232 0.020 2 1561 170 153 TRP HB3 H 3.023 0.020 2 1562 170 153 TRP HD1 H 7.536 0.020 1 1563 170 153 TRP HE1 H 10.024 0.020 1 1564 170 153 TRP HE3 H 7.523 0.020 1 1565 170 153 TRP HZ2 H 6.956 0.020 1 1566 170 153 TRP HZ3 H 6.904 0.020 1 1567 170 153 TRP HH2 H 6.756 0.020 1 1568 170 153 TRP CA C 62.080 0.3 1 1569 170 153 TRP CB C 29.423 0.3 1 1570 170 153 TRP CD1 C 128.595 0.3 1 1571 170 153 TRP CE3 C 119.831 0.3 1 1572 170 153 TRP CZ2 C 114.172 0.3 1 1573 170 153 TRP CZ3 C 121.357 0.3 1 1574 170 153 TRP CH2 C 124.640 0.3 1 1575 170 153 TRP N N 121.173 0.3 1 1576 170 153 TRP NE1 N 127.610 0.3 1 1577 171 154 ILE H H 8.074 0.020 1 1578 171 154 ILE HA H 2.864 0.020 1 1579 171 154 ILE HB H 1.345 0.020 1 1580 171 154 ILE HG12 H 1.580 0.020 2 1581 171 154 ILE HG13 H 0.233 0.020 2 1582 171 154 ILE HG2 H 0.001 0.020 1 1583 171 154 ILE HD1 H -0.326 0.020 1 1584 171 154 ILE CA C 65.347 0.3 1 1585 171 154 ILE CB C 37.781 0.3 1 1586 171 154 ILE CG1 C 27.936 0.3 1 1587 171 154 ILE CG2 C 15.896 0.3 1 1588 171 154 ILE CD1 C 13.431 0.3 1 1589 171 154 ILE N N 117.994 0.3 1 1590 172 155 ALA H H 8.511 0.020 1 1591 172 155 ALA HA H 3.506 0.020 1 1592 172 155 ALA HB H 1.232 0.020 1 1593 172 155 ALA CA C 55.685 0.3 1 1594 172 155 ALA CB C 17.050 0.3 1 1595 172 155 ALA N N 123.588 0.3 1 1596 173 156 GLN H H 7.898 0.020 1 1597 173 156 GLN HA H 3.854 0.020 1 1598 173 156 GLN HB2 H 1.923 0.020 2 1599 173 156 GLN HB3 H 1.802 0.020 2 1600 173 156 GLN HG2 H 2.254 0.020 1 1601 173 156 GLN HG3 H 2.254 0.020 1 1602 173 156 GLN HE21 H 6.690 0.020 1 1603 173 156 GLN HE22 H 7.399 0.020 1 1604 173 156 GLN CA C 57.904 0.3 1 1605 173 156 GLN CB C 28.141 0.3 1 1606 173 156 GLN CG C 33.820 0.3 1 1607 173 156 GLN N N 117.382 0.3 1 1608 173 156 GLN NE2 N 110.843 0.3 1 1609 174 157 ARG H H 6.984 0.020 1 1610 174 157 ARG HA H 4.097 0.020 1 1611 174 157 ARG HB2 H 1.928 0.020 2 1612 174 157 ARG HB3 H 1.295 0.020 2 1613 174 157 ARG HG2 H 0.953 0.020 2 1614 174 157 ARG HG3 H 0.651 0.020 2 1615 174 157 ARG HD2 H 2.122 0.020 2 1616 174 157 ARG HD3 H 1.456 0.020 2 1617 174 157 ARG HE H 6.417 0.020 1 1618 174 157 ARG CA C 55.395 0.3 1 1619 174 157 ARG CB C 29.652 0.3 1 1620 174 157 ARG CG C 26.116 0.3 1 1621 174 157 ARG CD C 41.965 0.3 1 1622 174 157 ARG N N 116.800 0.3 1 1623 175 158 GLY H H 7.418 0.020 1 1624 175 158 GLY HA2 H 4.433 0.020 2 1625 175 158 GLY HA3 H 3.609 0.020 2 1626 175 158 GLY CA C 44.340 0.3 1 1627 175 158 GLY N N 104.194 0.3 1 1628 176 159 GLY H H 8.072 0.020 1 1629 176 159 GLY HA2 H 4.484 0.020 2 1630 176 159 GLY HA3 H 3.107 0.020 2 1631 176 159 GLY CA C 43.501 0.3 1 1632 176 159 GLY N N 107.629 0.3 1 1633 177 160 TRP H H 8.218 0.020 1 1634 177 160 TRP HA H 4.476 0.020 1 1635 177 160 TRP HB2 H 3.292 0.020 2 1636 177 160 TRP HB3 H 3.000 0.020 2 1637 177 160 TRP HD1 H 7.446 0.020 1 1638 177 160 TRP HE1 H 9.854 0.020 1 1639 177 160 TRP HE3 H 7.736 0.020 1 1640 177 160 TRP HZ2 H 7.446 0.020 1 1641 177 160 TRP HZ3 H 6.960 0.020 1 1642 177 160 TRP HH2 H 6.799 0.020 1 1643 177 160 TRP CA C 61.083 0.3 1 1644 177 160 TRP CB C 30.927 0.3 1 1645 177 160 TRP CD1 C 127.639 0.3 1 1646 177 160 TRP CE3 C 120.972 0.3 1 1647 177 160 TRP CZ2 C 114.820 0.3 1 1648 177 160 TRP CZ3 C 122.105 0.3 1 1649 177 160 TRP CH2 C 123.817 0.3 1 1650 177 160 TRP N N 117.887 0.3 1 1651 177 160 TRP NE1 N 127.569 0.3 1 1652 178 161 VAL H H 8.284 0.020 1 1653 178 161 VAL HA H 3.688 0.020 1 1654 178 161 VAL HB H 2.077 0.020 1 1655 178 161 VAL HG1 H 0.899 0.020 1 1656 178 161 VAL HG2 H 0.862 0.020 1 1657 178 161 VAL CA C 64.680 0.3 1 1658 178 161 VAL CB C 31.057 0.3 1 1659 178 161 VAL CG1 C 21.042 0.3 1 1660 178 161 VAL CG2 C 20.603 0.3 1 1661 178 161 VAL N N 112.929 0.3 1 1662 179 162 ALA H H 7.670 0.020 1 1663 179 162 ALA HA H 4.009 0.020 1 1664 179 162 ALA HB H 1.539 0.020 1 1665 179 162 ALA CA C 54.344 0.3 1 1666 179 162 ALA CB C 18.555 0.3 1 1667 179 162 ALA N N 125.101 0.3 1 1668 180 163 ALA H H 8.058 0.020 1 1669 180 163 ALA HA H 3.293 0.020 1 1670 180 163 ALA HB H 1.158 0.020 1 1671 180 163 ALA CA C 52.783 0.3 1 1672 180 163 ALA CB C 18.113 0.3 1 1673 180 163 ALA N N 119.081 0.3 1 1674 181 164 LEU H H 7.342 0.020 1 1675 181 164 LEU HA H 3.911 0.020 1 1676 181 164 LEU HB2 H 1.682 0.020 2 1677 181 164 LEU HB3 H 1.491 0.020 2 1678 181 164 LEU HG H 1.518 0.020 1 1679 181 164 LEU HD1 H 0.820 0.020 1 1680 181 164 LEU HD2 H 0.657 0.020 1 1681 181 164 LEU CA C 56.128 0.3 1 1682 181 164 LEU CB C 40.955 0.3 1 1683 181 164 LEU CG C 26.848 0.3 1 1684 181 164 LEU CD1 C 24.633 0.3 1 1685 181 164 LEU CD2 C 22.646 0.3 1 1686 181 164 LEU N N 114.169 0.3 1 1687 182 165 ASN H H 7.289 0.020 1 1688 182 165 ASN HA H 4.743 0.020 1 1689 182 165 ASN HB2 H 2.897 0.020 2 1690 182 165 ASN HB3 H 2.479 0.020 2 1691 182 165 ASN HD21 H 6.777 0.020 1 1692 182 165 ASN HD22 H 7.426 0.020 1 1693 182 165 ASN CA C 52.508 0.3 1 1694 182 165 ASN CB C 39.091 0.3 1 1695 182 165 ASN N N 115.061 0.3 1 1696 182 165 ASN ND2 N 112.339 0.3 1 1697 183 166 LEU H H 7.148 0.020 1 1698 183 166 LEU HA H 4.125 0.020 1 1699 183 166 LEU HB2 H 1.531 0.020 2 1700 183 166 LEU HB3 H 1.179 0.020 2 1701 183 166 LEU HG H 1.232 0.020 1 1702 183 166 LEU HD1 H 0.345 0.020 1 1703 183 166 LEU HD2 H 0.127 0.020 1 1704 183 166 LEU CA C 55.201 0.3 1 1705 183 166 LEU CB C 42.174 0.3 1 1706 183 166 LEU CG C 26.241 0.3 1 1707 183 166 LEU CD1 C 21.343 0.3 1 1708 183 166 LEU CD2 C 24.133 0.3 1 1709 183 166 LEU N N 119.889 0.3 1 1710 184 167 GLY H H 8.486 0.020 1 1711 184 167 GLY HA2 H 3.976 0.020 2 1712 184 167 GLY HA3 H 3.807 0.020 2 1713 184 167 GLY CA C 45.256 0.3 1 1714 184 167 GLY N N 107.883 0.3 1 1715 185 168 ASN H H 8.074 0.020 1 1716 185 168 ASN HA H 4.755 0.020 1 1717 185 168 ASN HB2 H 2.774 0.020 2 1718 185 168 ASN HB3 H 2.636 0.020 2 1719 185 168 ASN HD21 H 6.768 0.020 1 1720 185 168 ASN HD22 H 7.364 0.020 1 1721 185 168 ASN CA C 52.812 0.3 1 1722 185 168 ASN CB C 39.297 0.3 1 1723 185 168 ASN N N 118.093 0.3 1 1724 186 169 GLY H H 7.984 0.020 1 1725 186 169 GLY HA2 H 3.688 0.020 1 1726 186 169 GLY HA3 H 3.688 0.020 1 1727 186 169 GLY CA C 46.053 0.3 1 1728 186 169 GLY N N 115.282 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '2D 1H-15N TROSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $SAHB-BAK stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name human_BID_BH3_SAHB _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 1 280 1 GLU H H 8.376 0.020 1 2 280 1 GLU HA H 3.945 0.020 1 3 280 1 GLU HB2 H 1.928 0.020 2 4 280 1 GLU HB3 H 1.876 0.020 2 5 280 1 GLU HG2 H 2.204 0.020 1 6 280 1 GLU HG3 H 2.204 0.020 1 7 281 2 ASP H H 8.569 0.020 1 8 281 2 ASP HA H 4.332 0.020 1 9 281 2 ASP HB2 H 2.629 0.020 2 10 281 2 ASP HB3 H 2.495 0.020 2 11 282 3 ILE H H 7.720 0.020 1 12 282 3 ILE HA H 3.817 0.020 1 13 282 3 ILE HB H 1.763 0.020 1 14 282 3 ILE HG12 H 1.355 0.020 2 15 282 3 ILE HG13 H 1.069 0.020 2 16 282 3 ILE HG2 H 0.816 0.020 1 17 282 3 ILE HD1 H 0.774 0.020 1 18 283 4 ILE H H 7.624 0.020 1 19 283 4 ILE HA H 3.254 0.020 1 20 283 4 ILE HB H 1.908 0.020 1 21 283 4 ILE HG12 H 1.417 0.020 2 22 283 4 ILE HG13 H 0.833 0.020 2 23 283 4 ILE HG2 H 0.648 0.020 1 24 283 4 ILE HD1 H 0.630 0.020 1 25 284 5 ARG H H 7.556 0.020 1 26 284 5 ARG HA H 3.842 0.020 1 27 284 5 ARG HB2 H 1.781 0.020 1 28 284 5 ARG HB3 H 1.781 0.020 1 29 284 5 ARG HG2 H 1.693 0.020 2 30 284 5 ARG HG3 H 1.481 0.020 2 31 284 5 ARG HD2 H 3.112 0.020 1 32 284 5 ARG HD3 H 3.112 0.020 1 33 284 5 ARG HE H 7.222 0.020 1 34 285 6 ASN H H 8.081 0.020 1 35 285 6 ASN HA H 4.375 0.020 1 36 285 6 ASN HB2 H 2.859 0.020 2 37 285 6 ASN HB3 H 2.794 0.020 2 38 285 6 ASN HD21 H 7.340 0.020 1 39 285 6 ASN HD22 H 6.868 0.020 1 40 286 7 ILE H H 8.551 0.020 1 41 286 7 ILE HA H 3.668 0.020 1 42 286 7 ILE HB H 1.653 0.020 1 43 286 7 ILE HG12 H 0.819 0.020 2 44 286 7 ILE HG13 H 0.703 0.020 2 45 286 7 ILE HG2 H 0.647 0.020 1 46 286 7 ILE HD1 H 0.577 0.020 1 47 287 8 ALA H H 8.215 0.020 1 48 287 8 ALA HA H 3.568 0.020 1 49 287 8 ALA HB H 1.287 0.020 1 50 288 9 ARG H H 8.190 0.020 1 51 288 9 ARG HA H 3.880 0.020 1 52 288 9 ARG HB2 H 1.855 0.020 2 53 288 9 ARG HB3 H 1.731 0.020 2 54 288 9 ARG HG2 H 1.575 0.020 1 55 288 9 ARG HG3 H 1.575 0.020 1 56 288 9 ARG HD2 H 3.122 0.020 1 57 288 9 ARG HD3 H 3.122 0.020 1 58 288 9 ARG HE H 7.212 0.020 1 59 289 10 HIS H H 7.682 0.020 1 60 289 10 HIS HA H 4.162 0.020 1 61 289 10 HIS HB2 H 3.136 0.020 2 62 289 10 HIS HB3 H 2.940 0.020 2 63 290 11 LEU H H 8.423 0.020 1 64 290 11 LEU HA H 3.679 0.020 1 65 290 11 LEU HB2 H 1.511 0.020 2 66 290 11 LEU HB3 H 1.039 0.020 2 67 290 11 LEU HG H 0.660 0.020 1 68 290 11 LEU HD1 H 0.359 0.020 1 69 290 11 LEU HD2 H 0.137 0.020 1 70 291 12 ALA H H 7.829 0.020 1 71 291 12 ALA HA H 3.360 0.020 1 72 291 12 ALA HB H 1.169 0.020 1 73 292 13 MK8 H H 7.410 0.020 1 74 292 13 MK8 HB H 1.382 0.020 1 75 292 13 MK8 HB2 H 2.044 0.020 2 76 292 13 MK8 HB3 H 1.671 0.020 2 77 292 13 MK8 HD2 H 1.550 0.020 1 78 292 13 MK8 HD3 H 1.550 0.020 1 79 292 13 MK8 HE H 5.126 0.020 1 80 292 13 MK8 HG2 H 0.910 0.020 1 81 292 13 MK8 HG3 H 0.910 0.020 1 82 293 14 VAL H H 8.206 0.020 1 83 293 14 VAL HA H 3.313 0.020 1 84 293 14 VAL HB H 1.855 0.020 1 85 293 14 VAL HG1 H 0.712 0.020 1 86 293 14 VAL HG2 H 0.475 0.020 1 87 294 15 GLY H H 8.511 0.020 1 88 294 15 GLY HA2 H 3.108 0.020 1 89 294 15 GLY HA3 H 3.108 0.020 1 90 295 16 ASP H H 8.307 0.020 1 91 295 16 ASP HA H 4.391 0.020 1 92 295 16 ASP HB2 H 2.754 0.020 2 93 295 16 ASP HB3 H 2.483 0.020 2 94 296 17 MK8 H H 8.764 0.020 1 95 296 17 MK8 HB H 1.429 0.020 1 96 296 17 MK8 HB2 H 2.159 0.020 1 97 296 17 MK8 HB3 H 2.159 0.020 1 98 296 17 MK8 HD2 H 1.631 0.020 1 99 296 17 MK8 HD3 H 1.631 0.020 1 100 296 17 MK8 HE H 5.364 0.020 1 101 296 17 MK8 HG2 H 1.336 0.020 1 102 296 17 MK8 HG3 H 1.336 0.020 1 103 297 18 NLE H H 8.875 0.020 1 104 297 18 NLE HA H 3.820 0.020 1 105 297 18 NLE HB2 H 2.143 0.020 1 106 297 18 NLE HB3 H 2.143 0.020 1 107 297 18 NLE HD2 H 1.333 0.020 1 108 297 18 NLE HD3 H 1.333 0.020 1 109 297 18 NLE HE1 H 0.899 0.020 1 110 297 18 NLE HG2 H 1.634 0.020 1 111 297 18 NLE HG3 H 1.634 0.020 1 112 298 19 ASP H H 8.792 0.020 1 113 298 19 ASP HA H 4.298 0.020 1 114 298 19 ASP HB2 H 2.970 0.020 2 115 298 19 ASP HB3 H 2.743 0.020 2 116 299 20 ARG H H 7.690 0.020 1 117 299 20 ARG HA H 4.183 0.020 1 118 299 20 ARG HB2 H 2.010 0.020 2 119 299 20 ARG HB3 H 1.979 0.020 2 120 299 20 ARG HG2 H 1.831 0.020 2 121 299 20 ARG HG3 H 1.742 0.020 2 122 299 20 ARG HD2 H 3.209 0.020 1 123 299 20 ARG HD3 H 3.209 0.020 1 124 299 20 ARG HE H 7.280 0.020 1 125 300 21 SER H H 7.687 0.020 1 126 300 21 SER HA H 4.419 0.020 1 127 300 21 SER HB2 H 4.081 0.020 1 128 300 21 SER HB3 H 4.081 0.020 1 129 301 22 ILE H H 7.769 0.020 1 130 301 22 ILE HA H 4.145 0.020 1 131 301 22 ILE HB H 2.013 0.020 1 132 301 22 ILE HG12 H 1.684 0.020 2 133 301 22 ILE HG13 H 1.340 0.020 2 134 301 22 ILE HG2 H 0.918 0.020 1 135 301 22 ILE HD1 H 0.838 0.020 1 stop_ save_