data_27387 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR 1H,13C,15N resonance assignment of the G12C mutant of human K-Ras bound to GDP ; _BMRB_accession_number 27387 _BMRB_flat_file_name bmr27387.str _Entry_type original _Submission_date 2018-01-24 _Accession_date 2018-01-24 _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 Sharma Alok . . 2 Lee Seung-Joo . . 3 Rigby Alan . . 4 Townson Sharon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 164 "13C chemical shifts" 646 "15N chemical shifts" 164 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-25 update BMRB 'update entry citation' 2018-05-08 original author 'original release' stop_ _Original_release_date 2018-01-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR 1H,13C, 15N backbone and 13C side chain resonance assignment of the G12C mutant of human K-Ras bound to GDP ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29721757 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sharma Alok . . 2 Lee Seung-Joo . . 3 Rigby Alan . . 4 Townson Sharon . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 269 _Page_last 272 _Year 2018 _Details . loop_ _Keyword 'Cell Proliferation' HSQC NMR 'Ras family' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name K-Ras4B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GTPase KRAS' $Ras_family_protein GDP $entity_GDP stop_ _System_molecular_weight 20000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details K-Ras4B-GDP save_ ######################## # Monomeric polymers # ######################## save_Ras_family_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ras_family_protein _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 170 _Mol_residue_sequence ; SMTEYKLVVVGACGVGKSAL TIQLIQNHFVDEYDPTIEDS YRKQVVIDGETCLLDILDTA GQEEYSAMRDQYMRTGEGFL CVFAINNTKSFEDIHHYREQ IKRVKDSEDVPMVLVGNKCD LPSRTVDTKQAQDLARSYGI PFIETSAKTRQGVDDAFYTL VREIRKHKEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 SER 2 1 MET 3 2 THR 4 3 GLU 5 4 TYR 6 5 LYS 7 6 LEU 8 7 VAL 9 8 VAL 10 9 VAL 11 10 GLY 12 11 ALA 13 12 CYS 14 13 GLY 15 14 VAL 16 15 GLY 17 16 LYS 18 17 SER 19 18 ALA 20 19 LEU 21 20 THR 22 21 ILE 23 22 GLN 24 23 LEU 25 24 ILE 26 25 GLN 27 26 ASN 28 27 HIS 29 28 PHE 30 29 VAL 31 30 ASP 32 31 GLU 33 32 TYR 34 33 ASP 35 34 PRO 36 35 THR 37 36 ILE 38 37 GLU 39 38 ASP 40 39 SER 41 40 TYR 42 41 ARG 43 42 LYS 44 43 GLN 45 44 VAL 46 45 VAL 47 46 ILE 48 47 ASP 49 48 GLY 50 49 GLU 51 50 THR 52 51 CYS 53 52 LEU 54 53 LEU 55 54 ASP 56 55 ILE 57 56 LEU 58 57 ASP 59 58 THR 60 59 ALA 61 60 GLY 62 61 GLN 63 62 GLU 64 63 GLU 65 64 TYR 66 65 SER 67 66 ALA 68 67 MET 69 68 ARG 70 69 ASP 71 70 GLN 72 71 TYR 73 72 MET 74 73 ARG 75 74 THR 76 75 GLY 77 76 GLU 78 77 GLY 79 78 PHE 80 79 LEU 81 80 CYS 82 81 VAL 83 82 PHE 84 83 ALA 85 84 ILE 86 85 ASN 87 86 ASN 88 87 THR 89 88 LYS 90 89 SER 91 90 PHE 92 91 GLU 93 92 ASP 94 93 ILE 95 94 HIS 96 95 HIS 97 96 TYR 98 97 ARG 99 98 GLU 100 99 GLN 101 100 ILE 102 101 LYS 103 102 ARG 104 103 VAL 105 104 LYS 106 105 ASP 107 106 SER 108 107 GLU 109 108 ASP 110 109 VAL 111 110 PRO 112 111 MET 113 112 VAL 114 113 LEU 115 114 VAL 116 115 GLY 117 116 ASN 118 117 LYS 119 118 CYS 120 119 ASP 121 120 LEU 122 121 PRO 123 122 SER 124 123 ARG 125 124 THR 126 125 VAL 127 126 ASP 128 127 THR 129 128 LYS 130 129 GLN 131 130 ALA 132 131 GLN 133 132 ASP 134 133 LEU 135 134 ALA 136 135 ARG 137 136 SER 138 137 TYR 139 138 GLY 140 139 ILE 141 140 PRO 142 141 PHE 143 142 ILE 144 143 GLU 145 144 THR 146 145 SER 147 146 ALA 148 147 LYS 149 148 THR 150 149 ARG 151 150 GLN 152 151 GLY 153 152 VAL 154 153 ASP 155 154 ASP 156 155 ALA 157 156 PHE 158 157 TYR 159 158 THR 160 159 LEU 161 160 VAL 162 161 ARG 163 162 GLU 164 163 ILE 165 164 ARG 166 165 LYS 167 166 HIS 168 167 LYS 169 168 GLU 170 169 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_GDP _Saveframe_category ligand _Mol_type "non-polymer (RNA LINKING)" _Name_common GUANOSINE-5'-DIPHOSPHATE _BMRB_code GDP _PDB_code GDP _Molecular_mass 443.201 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 0 . ? HOA2 HOA2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 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 DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ras_family_protein Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Ras_family_protein 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ras_family_protein 0.55 mM 0.5 0.6 '[U-99% 13C; U-99% 15N]' D2O 7 % . . [U-2H] TRIS 50 mM . . [U-2H] TCEP 1 mM . . [U-2H] MgCl2 1 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' DSS 0.1 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2017.048.14.32 loop_ _Vendor _Address _Electronic_address CCPN http://www.ccpn.ac.uk/v2-software/software/analysis http://www.ccpn.ac.uk/v2-software/software/analysis 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' https://www.ibbr.umd.edu/nmrpipe/install.html https://www.ibbr.umd.edu/nmrpipe/install.html stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' processing stop_ _Details 'NMR data processing and spectrum visualization' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _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 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D C(CO)NH' HN(CA)CO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'GTPase KRAS' _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 2 MET C C 175.22 . . 2 1 2 MET CA C 55.6 . . 3 1 2 MET CB C 34.05 . . 4 1 2 MET CG C 30.4 . 1 5 2 3 THR H H 8.673 . . 6 2 3 THR C C 172.11 . . 7 2 3 THR CA C 63.57 . . 8 2 3 THR CB C 69.55 . . 9 2 3 THR CG2 C 21.19 . 1 10 2 3 THR N N 123.68 . . 11 3 4 GLU H H 8.262 . . 12 3 4 GLU C C 175.16 . . 13 3 4 GLU CA C 54.01 . . 14 3 4 GLU CB C 31.86 . . 15 3 4 GLU CG C 35.73 . 1 16 3 4 GLU N N 126.81 . . 17 4 5 TYR H H 8.688 . . 18 4 5 TYR C C 174.47 . . 19 4 5 TYR CA C 56.71 . . 20 4 5 TYR CB C 41.68 . . 21 4 5 TYR N N 121.8 . . 22 5 6 LYS H H 9.061 . . 23 5 6 LYS C C 175.38 . . 24 5 6 LYS CA C 55.41 . . 25 5 6 LYS CB C 32.99 . . 26 5 6 LYS CG C 24.26 . 1 27 5 6 LYS CD C 28.38 . 1 28 5 6 LYS N N 124.55 . . 29 6 7 LEU H H 9.478 . . 30 6 7 LEU C C 175.59 . . 31 6 7 LEU CA C 52.61 . . 32 6 7 LEU CB C 44.21 . . 33 6 7 LEU CG C 26.32 . 1 34 6 7 LEU CD1 C 24.56 . . 35 6 7 LEU CD2 C 24.56 . . 36 6 7 LEU N N 126.67 . . 37 7 8 VAL H H 7.84 . . 38 7 8 VAL C C 174.18 . . 39 7 8 VAL CA C 61.15 . . 40 7 8 VAL CB C 34.27 . . 41 7 8 VAL CG1 C 21.4 . . 42 7 8 VAL CG2 C 21.4 . . 43 7 8 VAL N N 120.13 . . 44 8 9 VAL H H 8.941 . . 45 8 9 VAL C C 175.52 . . 46 8 9 VAL CA C 62.15 . . 47 8 9 VAL CB C 32.41 . . 48 8 9 VAL CG1 C 21.34 . . 49 8 9 VAL CG2 C 19.53 . . 50 8 9 VAL N N 129.05 . . 51 9 10 VAL H H 9.124 . . 52 9 10 VAL C C 172.85 . . 53 9 10 VAL CA C 59.3 . . 54 9 10 VAL CB C 35.4 . . 55 9 10 VAL CG1 C 21.41 . . 56 9 10 VAL CG2 C 19.71 . . 57 9 10 VAL N N 120.67 . . 58 10 11 GLY H H 7.08 . . 59 10 11 GLY C C 172.85 . . 60 10 11 GLY CA C 43.7 . . 61 10 11 GLY N N 107.62 . . 62 11 12 ALA H H 9.133 . . 63 11 12 ALA C C 176.71 . . 64 11 12 ALA CA C 52.71 . . 65 11 12 ALA CB C 18.99 . . 66 11 12 ALA N N 124.06 . . 67 12 13 CYS H H 8.576 . . 68 12 13 CYS C C 176.93 . . 69 12 13 CYS CA C 61.3 . . 70 12 13 CYS CB C 26.6 . . 71 12 13 CYS N N 120.02 . . 72 13 14 GLY H H 11.021 . . 73 13 14 GLY C C 175.28 . . 74 13 14 GLY CA C 45.71 . . 75 13 14 GLY N N 119.59 . . 76 14 15 VAL H H 7.707 . . 77 14 15 VAL C C 174.46 . . 78 14 15 VAL CA C 62.86 . . 79 14 15 VAL CB C 32.23 . . 80 14 15 VAL CG1 C 26.15 . . 81 14 15 VAL CG2 C 26.15 . . 82 14 15 VAL N N 113.87 . . 83 15 16 GLY H H 8.562 . . 84 15 16 GLY C C 173.8 . . 85 15 16 GLY CA C 46.25 . . 86 15 16 GLY N N 109.71 . . 87 16 17 LYS H H 10.62 . . 88 16 17 LYS C C 179.8 . . 89 16 17 LYS CA C 61.21 . . 90 16 17 LYS CB C 29.61 . . 91 16 17 LYS CG C 22.93 . 1 92 16 17 LYS N N 125.57 . . 93 17 18 SER H H 9.352 . . 94 17 18 SER C C 175.72 . . 95 17 18 SER CA C 61.07 . . 96 17 18 SER N N 120.66 . . 97 18 19 ALA H H 9.372 . . 98 18 19 ALA C C 182.11 . . 99 18 19 ALA CA C 54.36 . . 100 18 19 ALA CB C 18.51 . . 101 18 19 ALA N N 125.29 . . 102 19 20 LEU H H 8.981 . . 103 19 20 LEU C C 177.63 . . 104 19 20 LEU CA C 58.77 . . 105 19 20 LEU CB C 43.24 . . 106 19 20 LEU CG C 26.05 . 1 107 19 20 LEU CD1 C 23.97 . . 108 19 20 LEU CD2 C 23.97 . . 109 19 20 LEU N N 120.45 . . 110 20 21 THR H H 7.696 . . 111 20 21 THR C C 175.94 . . 112 20 21 THR CA C 68.32 . . 113 20 21 THR CB C 66.98 . . 114 20 21 THR CG2 C 21.49 . 1 115 20 21 THR N N 116.92 . . 116 21 22 ILE H H 8.835 . . 117 21 22 ILE C C 179.15 . . 118 21 22 ILE CA C 64.8 . . 119 21 22 ILE CB C 36.3 . . 120 21 22 ILE CG1 C 28.8 . 1 121 21 22 ILE CG2 C 17.01 . 1 122 21 22 ILE N N 120.75 . . 123 22 23 GLN H H 7.788 . . 124 22 23 GLN C C 179.36 . . 125 22 23 GLN CA C 59.18 . . 126 22 23 GLN CB C 29.43 . . 127 22 23 GLN CG C 32.45 . 1 128 22 23 GLN N N 120.92 . . 129 23 24 LEU H H 7.581 . . 130 23 24 LEU C C 178.27 . . 131 23 24 LEU CA C 58.05 . . 132 23 24 LEU CB C 40.74 . . 133 23 24 LEU CG C 25.16 . 1 134 23 24 LEU CD1 C 23.44 . . 135 23 24 LEU CD2 C 23.44 . . 136 23 24 LEU N N 120.75 . . 137 24 25 ILE H H 7.987 . . 138 24 25 ILE C C 177.64 . . 139 24 25 ILE CA C 62.29 . . 140 24 25 ILE CB C 37.31 . . 141 24 25 ILE CG1 C 25.26 . 1 142 24 25 ILE CG2 C 16.71 . 1 143 24 25 ILE N N 114.03 . . 144 25 26 GLN H H 8.928 . . 145 25 26 GLN C C 176.43 . . 146 25 26 GLN CA C 55.2 . . 147 25 26 GLN CB C 30.25 . . 148 25 26 GLN CG C 32.87 . 1 149 25 26 GLN N N 115.86 . . 150 26 27 ASN H H 7.922 . . 151 26 27 ASN C C 174.17 . . 152 26 27 ASN CA C 54.58 . . 153 26 27 ASN CB C 37.23 . . 154 26 27 ASN N N 116.45 . . 155 27 28 HIS H H 6.67 . . 156 27 28 HIS C C 176.27 . . 157 27 28 HIS CA C 54.29 . . 158 27 28 HIS CB C 31.82 . . 159 27 28 HIS N N 110.36 . . 160 28 29 PHE H H 8.613 . . 161 28 29 PHE C C 174.68 . . 162 28 29 PHE CA C 55.09 . . 163 28 29 PHE CB C 39.34 . . 164 28 29 PHE N N 122.5 . . 165 29 30 VAL H H 7.622 . . 166 29 30 VAL C C 175.04 . . 167 29 30 VAL CA C 59.49 . . 168 29 30 VAL CB C 31.53 . . 169 29 30 VAL CG1 C 21.29 . . 170 29 30 VAL CG2 C 18.66 . . 171 29 30 VAL N N 126.5 . . 172 30 31 ASP H H 7.762 . . 173 30 31 ASP C C 178.2 . . 174 30 31 ASP CA C 54.52 . . 175 30 31 ASP CB C 40.98 . . 176 30 31 ASP N N 122.36 . . 177 31 32 GLU H H 7.584 . . 178 31 32 GLU C C 174.27 . . 179 31 32 GLU CA C 55.32 . . 180 31 32 GLU CB C 30.1 . . 181 31 32 GLU N N 119.03 . . 182 32 33 TYR H H 8.792 . . 183 32 33 TYR C C 175.34 . . 184 32 33 TYR CA C 58.85 . . 185 32 33 TYR CB C 39.13 . . 186 32 33 TYR N N 126.17 . . 187 33 34 ASP H H 7.788 . . 188 33 34 ASP CA C 52.62 . . 189 33 34 ASP CB C 41.71 . . 190 33 34 ASP N N 128.89 . . 191 34 35 PRO C C 178.77 . . 192 34 35 PRO CA C 63.89 . . 193 34 35 PRO CB C 33.41 . . 194 35 36 THR H H 8.991 . . 195 35 36 THR C C 174.63 . . 196 35 36 THR CA C 62.16 . . 197 35 36 THR CB C 70.24 . . 198 35 36 THR CG2 C 26.19 . 1 199 35 36 THR N N 109.53 . . 200 36 37 ILE H H 6.701 . . 201 36 37 ILE C C 174.75 . . 202 36 37 ILE CA C 62.3 . . 203 36 37 ILE CB C 38.16 . . 204 36 37 ILE CG1 C 26.82 . 1 205 36 37 ILE CG2 C 16.75 . 1 206 36 37 ILE N N 120.83 . . 207 37 38 GLU H H 8.395 . . 208 37 38 GLU C C 174.12 . . 209 37 38 GLU CA C 54.33 . . 210 37 38 GLU CB C 32.81 . . 211 37 38 GLU CG C 36.34 . 1 212 37 38 GLU N N 132.82 . . 213 38 39 ASP H H 8.112 . . 214 38 39 ASP C C 173.23 . . 215 38 39 ASP CA C 52.53 . . 216 38 39 ASP CB C 43.76 . . 217 38 39 ASP N N 124.89 . . 218 39 40 SER H H 8.383 . . 219 39 40 SER C C 173.93 . . 220 39 40 SER CA C 55.74 . . 221 39 40 SER CB C 66.14 . . 222 39 40 SER N N 114.07 . . 223 40 41 TYR H H 9.029 . . 224 40 41 TYR C C 174.34 . . 225 40 41 TYR CA C 56.87 . . 226 40 41 TYR CB C 43.49 . . 227 40 41 TYR N N 121.61 . . 228 41 42 ARG H H 8.352 . . 229 41 42 ARG C C 176.36 . . 230 41 42 ARG CA C 54.17 . . 231 41 42 ARG CB C 34.02 . . 232 41 42 ARG CG C 27.01 . 1 233 41 42 ARG CD C 42.53 . 1 234 41 42 ARG N N 120.15 . . 235 42 43 LYS H H 8.568 . . 236 42 43 LYS C C 173.75 . . 237 42 43 LYS CA C 55.54 . . 238 42 43 LYS CB C 37.94 . . 239 42 43 LYS CG C 24.33 . 1 240 42 43 LYS CD C 29.42 . 1 241 42 43 LYS CE C 41.50 . 1 242 42 43 LYS N N 121.82 . . 243 43 44 GLN H H 8.763 . . 244 43 44 GLN C C 175.29 . . 245 43 44 GLN CA C 55.28 . . 246 43 44 GLN CB C 29.74 . . 247 43 44 GLN CG C 33.73 . 1 248 43 44 GLN N N 128.85 . . 249 44 45 VAL H H 9.033 . . 250 44 45 VAL C C 173.15 . . 251 44 45 VAL CA C 59.57 . . 252 44 45 VAL CB C 36.09 . . 253 44 45 VAL CG1 C 21.00 . . 254 44 45 VAL CG2 C 19.09 . . 255 44 45 VAL N N 121.6 . . 256 45 46 VAL H H 8.034 . . 257 45 46 VAL C C 175.62 . . 258 45 46 VAL CA C 61.6 . . 259 45 46 VAL CB C 32.28 . . 260 45 46 VAL CG2 C 20.07 . . 261 45 46 VAL N N 121.91 . . 262 46 47 ILE H H 8.219 . . 263 46 47 ILE C C 176.59 . . 264 46 47 ILE CA C 60.26 . . 265 46 47 ILE CB C 39.9 . . 266 46 47 ILE CG1 C 25.33 . 1 267 46 47 ILE CG2 C 15.4 . 1 268 46 47 ILE CD1 C 15.4 . 1 269 46 47 ILE N N 125.79 . . 270 47 48 ASP H H 9.442 . . 271 47 48 ASP C C 176.19 . . 272 47 48 ASP CA C 55.35 . . 273 47 48 ASP CB C 39.52 . . 274 47 48 ASP N N 130.24 . . 275 48 49 GLY H H 8.21 . . 276 48 49 GLY C C 173.17 . . 277 48 49 GLY CA C 45.33 . . 278 48 49 GLY N N 103.34 . . 279 49 50 GLU H H 7.625 . . 280 49 50 GLU C C 175.63 . . 281 49 50 GLU CA C 54.69 . . 282 49 50 GLU CB C 31.78 . . 283 49 50 GLU CG C 35.41 . 1 284 49 50 GLU N N 122.65 . . 285 50 51 THR H H 8.881 . . 286 50 51 THR C C 173.53 . . 287 50 51 THR CA C 63.78 . . 288 50 51 THR CB C 68.37 . . 289 50 51 THR CG2 C 21.24 . 1 290 50 51 THR N N 125.77 . . 291 51 52 CYS H H 9.32 . . 292 51 52 CYS C C 171.31 . . 293 51 52 CYS CA C 56.42 . . 294 51 52 CYS CB C 31.28 . . 295 51 52 CYS N N 124.76 . . 296 52 53 LEU H H 8.728 . . 297 52 53 LEU C C 175.08 . . 298 52 53 LEU CA C 53.29 . . 299 52 53 LEU CB C 44.21 . . 300 52 53 LEU CG C 26.59 . 1 301 52 53 LEU CD1 C 23.74 . . 302 52 53 LEU CD2 C 23.74 . . 303 52 53 LEU N N 122.54 . . 304 53 54 LEU H H 8.995 . . 305 53 54 LEU C C 174.41 . . 306 53 54 LEU CA C 53.63 . . 307 53 54 LEU CB C 42.07 . . 308 53 54 LEU CG C 26.06 . 1 309 53 54 LEU CD1 C 24.72 . . 310 53 54 LEU CD2 C 23.07 . . 311 53 54 LEU N N 123.76 . . 312 54 55 ASP H H 8.641 . . 313 54 55 ASP C C 174.96 . . 314 54 55 ASP CA C 52.95 . . 315 54 55 ASP CB C 42.18 . . 316 54 55 ASP N N 125.48 . . 317 55 56 ILE H H 9.155 . . 318 55 56 ILE C C 174.99 . . 319 55 56 ILE CA C 60.04 . . 320 55 56 ILE CB C 41.97 . . 321 55 56 ILE CG1 C 27.21 . 1 322 55 56 ILE CG2 C 18.28 . 1 323 55 56 ILE CD1 C 14.87 . 1 324 55 56 ILE N N 123.87 . . 325 56 57 LEU H H 8.622 . . 326 56 57 LEU C C 173.74 . . 327 56 57 LEU CA C 54.03 . . 328 56 57 LEU CB C 42.56 . . 329 56 57 LEU CG C 26.11 . 1 330 56 57 LEU CD1 C 22.16 . . 331 56 57 LEU N N 127.53 . . 332 57 58 ASP H H 8.439 . . 333 57 58 ASP C C 175.44 . . 334 57 58 ASP CA C 53.1 . . 335 57 58 ASP CB C 41.44 . . 336 57 58 ASP N N 129.39 . . 337 58 59 THR H H 6.651 . . 338 58 59 THR C C 173.38 . . 339 58 59 THR CA C 61.64 . . 340 58 59 THR CB C 72.08 . . 341 58 59 THR CG2 C 22.03 . 1 342 58 59 THR N N 109.81 . . 343 59 60 ALA H H 9.032 . . 344 59 60 ALA C C 177.93 . . 345 59 60 ALA CA C 51.79 . . 346 59 60 ALA CB C 21.09 . . 347 59 60 ALA N N 121.12 . . 348 60 61 GLY H H 8.385 . . 349 60 61 GLY C C 175.08 . . 350 60 61 GLY CA C 46.04 . . 351 60 61 GLY N N 107.97 . . 352 61 62 GLN H H 8.545 . . 353 61 62 GLN C C 176.41 . . 354 61 62 GLN CA C 56.31 . . 355 61 62 GLN CB C 29.47 . . 356 61 62 GLN CG C 33.24 . 1 357 61 62 GLN N N 119.19 . . 358 62 63 GLU H H 8.655 . . 359 62 63 GLU C C 176.77 . . 360 62 63 GLU CA C 57.48 . . 361 62 63 GLU CB C 29.55 . . 362 62 63 GLU CG C 35.55 . 1 363 62 63 GLU N N 120.69 . . 364 63 64 GLU H H 8.264 . . 365 63 64 GLU C C 175.92 . . 366 63 64 GLU CA C 56.71 . . 367 63 64 GLU CB C 30.12 . . 368 63 64 GLU CG C 35.23 . 1 369 63 64 GLU N N 120.26 . . 370 64 65 TYR H H 8.214 . . 371 64 65 TYR C C 175.66 . . 372 64 65 TYR CA C 58.14 . . 373 64 65 TYR CB C 38.4 . . 374 64 65 TYR N N 120.91 . . 375 65 66 SER H H 7.792 . . 376 65 66 SER C C 174.32 . . 377 65 66 SER CA C 56.8 . . 378 65 66 SER CB C 64.17 . . 379 65 66 SER N N 119.69 . . 380 66 67 ALA H H 8.732 . . 381 66 67 ALA C C 180.19 . . 382 66 67 ALA CA C 54.85 . . 383 66 67 ALA CB C 18.17 . . 384 66 67 ALA N N 129.15 . . 385 67 68 MET H H 8.222 . . 386 67 68 MET C C 177.63 . . 387 67 68 MET CA C 57.83 . . 388 67 68 MET CB C 32.58 . . 389 67 68 MET CG C 31.26 . 1 390 67 68 MET N N 117.75 . . 391 68 69 ARG H H 7.815 . . 392 68 69 ARG C C 178.04 . . 393 68 69 ARG CA C 59.05 . . 394 68 69 ARG CB C 29.56 . . 395 68 69 ARG CG C 26.76 . 1 396 68 69 ARG CD C 42.44 . 1 397 68 69 ARG N N 120.87 . . 398 69 70 ASP H H 8.072 . . 399 69 70 ASP C C 178.12 . . 400 69 70 ASP CA C 57.67 . . 401 69 70 ASP CB C 40.9 . . 402 69 70 ASP N N 118.7 . . 403 70 71 GLN H H 7.772 . . 404 70 71 GLN C C 179.45 . . 405 70 71 GLN CA C 59.41 . . 406 70 71 GLN CB C 28.14 . . 407 70 71 GLN CG C 32.63 . 1 408 70 71 GLN N N 117.55 . . 409 71 72 TYR H H 8.165 . . 410 71 72 TYR C C 178.6 . . 411 71 72 TYR CA C 60.95 . . 412 71 72 TYR CB C 37.99 . . 413 71 72 TYR N N 119.75 . . 414 72 73 MET H H 8.485 . . 415 72 73 MET C C 177.09 . . 416 72 73 MET CA C 58.4 . . 417 72 73 MET CB C 31.62 . . 418 72 73 MET CG C 32.74 . 1 419 72 73 MET N N 118.99 . . 420 73 74 ARG H H 7.9 . . 421 73 74 ARG C C 179.03 . . 422 73 74 ARG CA C 59.61 . . 423 73 74 ARG CB C 30.65 . . 424 73 74 ARG CG C 27.92 . 1 425 73 74 ARG CD C 42.44 . 1 426 73 74 ARG N N 115.81 . . 427 74 75 THR H H 7.842 . . 428 74 75 THR C C 175.61 . . 429 74 75 THR CA C 62.41 . . 430 74 75 THR CB C 70.01 . . 431 74 75 THR CG2 C 20.98 . 1 432 74 75 THR N N 107.93 . . 433 75 76 GLY H H 7.916 . . 434 75 76 GLY C C 172.78 . . 435 75 76 GLY CA C 46.12 . . 436 75 76 GLY N N 111.16 . . 437 76 77 GLU H H 8.848 . . 438 76 77 GLU C C 176.53 . . 439 76 77 GLU CA C 56.79 . . 440 76 77 GLU CB C 32.48 . . 441 76 77 GLU CG C 37.62 . 1 442 76 77 GLU N N 121.88 . . 443 77 78 GLY H H 7.11 . . 444 77 78 GLY C C 170.63 . . 445 77 78 GLY CA C 45.68 . . 446 77 78 GLY N N 132.9 . . 447 78 79 PHE H H 8.108 . . 448 78 79 PHE C C 173.65 . . 449 78 79 PHE CA C 56.88 . . 450 78 79 PHE CB C 42.77 . . 451 78 79 PHE N N 121.32 . . 452 79 80 LEU H H 9.149 . . 453 79 80 LEU C C 174.8 . . 454 79 80 LEU CA C 53.94 . . 455 79 80 LEU CB C 43.35 . . 456 79 80 LEU CG C 26.34 . 1 457 79 80 LEU CD1 C 24.41 . . 458 79 80 LEU CD2 C 24.41 . . 459 79 80 LEU N N 126.7 . . 460 80 81 CYS H H 8.675 . . 461 80 81 CYS C C 172.8 . . 462 80 81 CYS CA C 57.71 . . 463 80 81 CYS CB C 27.64 . . 464 80 81 CYS N N 124.64 . . 465 81 82 VAL H H 8.909 . . 466 81 82 VAL C C 175.01 . . 467 81 82 VAL CA C 61.33 . . 468 81 82 VAL CB C 33.42 . . 469 81 82 VAL CG1 C 21.53 . . 470 81 82 VAL CG2 C 21.53 . . 471 81 82 VAL N N 126.15 . . 472 82 83 PHE H H 9.231 . . 473 82 83 PHE C C 171.25 . . 474 82 83 PHE CA C 55.23 . . 475 82 83 PHE CB C 40.8 . . 476 82 83 PHE N N 123.66 . . 477 83 84 ALA H H 8.723 . . 478 83 84 ALA C C 179.3 . . 479 83 84 ALA CA C 49.79 . . 480 83 84 ALA CB C 21.55 . . 481 83 84 ALA N N 121.55 . . 482 84 85 ILE H H 8.425 . . 483 84 85 ILE C C 174.1 . . 484 84 85 ILE CA C 63.33 . . 485 84 85 ILE CB C 38.32 . . 486 84 85 ILE CG1 C 26.54 . 1 487 84 85 ILE CG2 C 19.38 . 1 488 84 85 ILE CD1 C 14.59 . 1 489 84 85 ILE N N 113.64 . . 490 85 86 ASN H H 7.831 . . 491 85 86 ASN C C 174.68 . . 492 85 86 ASN CA C 52.04 . . 493 85 86 ASN CB C 38 . . 494 85 86 ASN N N 117.03 . . 495 86 87 ASN H H 7.822 . . 496 86 87 ASN C C 174.97 . . 497 86 87 ASN CA C 52.28 . . 498 86 87 ASN CB C 39.64 . . 499 86 87 ASN N N 119.35 . . 500 87 88 THR H H 9.158 . . 501 87 88 THR C C 176.17 . . 502 87 88 THR CA C 66.81 . . 503 87 88 THR CB C 68.39 . . 504 87 88 THR CG2 C 21.90 . 1 505 87 88 THR N N 124.53 . . 506 88 89 LYS H H 8.387 . . 507 88 89 LYS C C 178.12 . . 508 88 89 LYS CA C 59.5 . . 509 88 89 LYS CB C 31.25 . . 510 88 89 LYS CG C 24.05 . 1 511 88 89 LYS CD C 27.67 . 1 512 88 89 LYS CE C 40.21 . 1 513 88 89 LYS N N 124.16 . . 514 89 90 SER H H 8.07 . . 515 89 90 SER C C 175.85 . . 516 89 90 SER CA C 61.75 . . 517 89 90 SER CB C 63.7 . . 518 89 90 SER N N 114.44 . . 519 90 91 PHE H H 7.365 . . 520 90 91 PHE C C 177.33 . . 521 90 91 PHE CA C 59.86 . . 522 90 91 PHE CB C 40.21 . . 523 90 91 PHE N N 124.71 . . 524 91 92 GLU H H 8.41 . . 525 91 92 GLU C C 179.58 . . 526 91 92 GLU CA C 59.12 . . 527 91 92 GLU CB C 29.1 . . 528 91 92 GLU CG C 35.78 . 1 529 91 92 GLU N N 121.86 . . 530 92 93 ASP H H 8.379 . . 531 92 93 ASP C C 177.73 . . 532 92 93 ASP CA C 56.05 . . 533 92 93 ASP CB C 41.29 . . 534 92 93 ASP N N 116.87 . . 535 93 94 ILE H H 7.569 . . 536 93 94 ILE C C 177.55 . . 537 93 94 ILE CA C 62.66 . . 538 93 94 ILE CB C 34.22 . . 539 93 94 ILE CG2 C 16.99 . 1 540 93 94 ILE N N 120.74 . . 541 94 95 HIS H H 7.815 . . 542 94 95 HIS C C 177.14 . . 543 94 95 HIS CA C 59.75 . . 544 94 95 HIS CB C 29.62 . . 545 94 95 HIS N N 116.56 . . 546 95 96 HIS H H 7.233 . . 547 95 96 HIS C C 178.15 . . 548 95 96 HIS CA C 58.34 . . 549 95 96 HIS CB C 28.65 . . 550 95 96 HIS N N 117.22 . . 551 96 97 TYR H H 7.549 . . 552 96 97 TYR CA C 62.87 . . 553 96 97 TYR CB C 37.7 . . 554 96 97 TYR N N 118.82 . . 555 97 98 ARG H H 8.374 . . 556 97 98 ARG C C 177.17 . . 557 97 98 ARG CA C 59.94 . . 558 97 98 ARG CB C 28.75 . . 559 97 98 ARG N N 118.59 . . 560 98 99 GLU H H 7.815 . . 561 98 99 GLU C C 178.9 . . 562 98 99 GLU CA C 59.06 . . 563 98 99 GLU CB C 28.92 . . 564 98 99 GLU CG C 32.77 . 1 565 98 99 GLU N N 117.55 . . 566 99 100 GLN H H 7.724 . . 567 99 100 GLN C C 177.9 . . 568 99 100 GLN CA C 59.02 . . 569 99 100 GLN CB C 28.47 . . 570 99 100 GLN CG C 35.28 . 1 571 99 100 GLN N N 119.81 . . 572 100 101 ILE H H 7.717 . . 573 100 101 ILE C C 177.2 . . 574 100 101 ILE CA C 65.3 . . 575 100 101 ILE CB C 37.89 . . 576 100 101 ILE CG1 C 28.75 . 1 577 100 101 ILE CG2 C 16.97 . 1 578 100 101 ILE CD1 C 14.92 . 1 579 100 101 ILE N N 119.36 . . 580 101 102 LYS H H 7.77 . . 581 101 102 LYS C C 179.33 . . 582 101 102 LYS CA C 59.57 . . 583 101 102 LYS CB C 32.09 . . 584 101 102 LYS CG C 24.07 . 1 585 101 102 LYS CD C 29.00 . 1 586 101 102 LYS CE C 42.17 . 1 587 101 102 LYS N N 117.55 . . 588 102 103 ARG H H 7.67 . . 589 102 103 ARG C C 179.41 . . 590 102 103 ARG CA C 58.9 . . 591 102 103 ARG CB C 29.98 . . 592 102 103 ARG CG C 26.43 . 1 593 102 103 ARG CD C 42.28 . 1 594 102 103 ARG N N 117.57 . . 595 103 104 VAL H H 7.928 . . 596 103 104 VAL C C 177.69 . . 597 103 104 VAL CA C 65.17 . . 598 103 104 VAL CB C 31.75 . . 599 103 104 VAL CG1 C 21.22 . . 600 103 104 VAL N N 117.99 . . 601 104 105 LYS H H 7.93 . . 602 104 105 LYS C C 176.09 . . 603 104 105 LYS CA C 54.86 . . 604 104 105 LYS CB C 31.24 . . 605 104 105 LYS CG C 23.46 . 1 606 104 105 LYS CD C 27.03 . 1 607 104 105 LYS CE C 41.39 . 1 608 104 105 LYS N N 116.57 . . 609 105 106 ASP H H 7.927 . . 610 105 106 ASP C C 174.72 . . 611 105 106 ASP CA C 54.61 . . 612 105 106 ASP CB C 39.87 . . 613 105 106 ASP N N 120.68 . . 614 106 107 SER H H 7.475 . . 615 106 107 SER C C 173.33 . . 616 106 107 SER CA C 57.18 . . 617 106 107 SER CB C 65.08 . . 618 106 107 SER N N 109.16 . . 619 107 108 GLU H H 8.331 . . 620 107 108 GLU C C 176.18 . . 621 107 108 GLU CA C 56.27 . . 622 107 108 GLU CB C 30.45 . . 623 107 108 GLU CG C 35.43 . 1 624 107 108 GLU N N 121.17 . . 625 108 109 ASP H H 8.38 . . 626 108 109 ASP C C 174.32 . . 627 108 109 ASP CA C 53.04 . . 628 108 109 ASP CB C 40.97 . . 629 108 109 ASP N N 121.29 . . 630 109 110 VAL H H 7.507 . . 631 109 110 VAL CA C 58.86 . . 632 109 110 VAL CB C 34.82 . . 633 109 110 VAL N N 122 . . 634 110 111 PRO C C 175.86 . . 635 110 111 PRO CA C 63.85 . . 636 110 111 PRO CB C 32.03 . . 637 110 111 PRO CG C 27.76 . 1 638 110 111 PRO CD C 51.19 . 1 639 111 112 MET H H 8.14 . . 640 111 112 MET C C 173.78 . . 641 111 112 MET CA C 55 . . 642 111 112 MET CB C 38.02 . . 643 111 112 MET CG C 31.91 . 1 644 111 112 MET N N 123.04 . . 645 112 113 VAL H H 7.941 . . 646 112 113 VAL C C 173.31 . . 647 112 113 VAL CA C 61.03 . . 648 112 113 VAL CB C 37.4 . . 649 112 113 VAL CG1 C 21.93 . . 650 112 113 VAL CG2 C 20.47 . . 651 112 113 VAL N N 117.93 . . 652 113 114 LEU H H 8.879 . . 653 113 114 LEU C C 173.67 . . 654 113 114 LEU CA C 54.11 . . 655 113 114 LEU CB C 43.98 . . 656 113 114 LEU CG C 26.94 . 1 657 113 114 LEU CD1 C 24.42 . . 658 113 114 LEU CD2 C 24.42 . . 659 113 114 LEU N N 128.83 . . 660 114 115 VAL H H 9.15 . . 661 114 115 VAL C C 173.88 . . 662 114 115 VAL CA C 60.17 . . 663 114 115 VAL CB C 35.04 . . 664 114 115 VAL N N 128.14 . . 665 115 116 GLY H H 8.156 . . 666 115 116 GLY C C 171.12 . . 667 115 116 GLY CA C 45.68 . . 668 115 116 GLY N N 113.47 . . 669 116 117 ASN H H 8.75 . . 670 116 117 ASN C C 174.7 . . 671 116 117 ASN CA C 51.56 . . 672 116 117 ASN CB C 41.23 . . 673 116 117 ASN N N 121.46 . . 674 117 118 LYS H H 7.271 . . 675 117 118 LYS C C 177.36 . . 676 117 118 LYS CA C 57.31 . . 677 117 118 LYS CB C 29.85 . . 678 117 118 LYS CG C 25.16 . 1 679 117 118 LYS N N 112.24 . . 680 118 119 CYS H H 8.622 . . 681 118 119 CYS C C 173.32 . . 682 118 119 CYS CA C 61.15 . . 683 118 119 CYS CB C 26.39 . . 684 118 119 CYS N N 114.16 . . 685 119 120 ASP H H 8.541 . . 686 119 120 ASP C C 175.67 . . 687 119 120 ASP CA C 53.92 . . 688 119 120 ASP CB C 41.51 . . 689 119 120 ASP N N 116.93 . . 690 120 121 LEU H H 7.741 . . 691 120 121 LEU CA C 53.04 . . 692 120 121 LEU CB C 41.68 . . 693 120 121 LEU N N 121.57 . . 694 121 122 PRO C C 177.03 . . 695 121 122 PRO CA C 63.4 . . 696 121 122 PRO CB C 31.72 . . 697 121 122 PRO CG C 26.05 . 1 698 121 122 PRO CD C 49.39 . 1 699 122 123 SER H H 7.199 . . 700 122 123 SER C C 172.68 . . 701 122 123 SER CA C 56.41 . . 702 122 123 SER CB C 62.58 . . 703 122 123 SER N N 113.13 . . 704 123 124 ARG H H 7.811 . . 705 123 124 ARG C C 175.20 . . 706 123 124 ARG CA C 56.0 . . 707 123 124 ARG CB C 30.44 . . 708 123 124 ARG CG C 25.72 . 1 709 123 124 ARG CD C 43.17 . 1 710 123 124 ARG N N 120.18 . . 711 124 125 THR H H 8.964 . . 712 124 125 THR C C 174.19 . . 713 124 125 THR CA C 61.5 . . 714 124 125 THR CB C 68.24 . . 715 124 125 THR CG2 C 21.67 . 1 716 124 125 THR N N 114.16 . . 717 125 126 VAL H H 7.494 . . 718 125 126 VAL C C 175.21 . . 719 125 126 VAL CA C 61.41 . . 720 125 126 VAL CB C 32.96 . . 721 125 126 VAL CG1 C 18.98 . . 722 125 126 VAL CG2 C 18.98 . . 723 125 126 VAL N N 124.2 . . 724 126 127 ASP H H 8.522 . . 725 126 127 ASP C C 176.62 . . 726 126 127 ASP CA C 54.2 . . 727 126 127 ASP CB C 42.16 . . 728 126 127 ASP N N 128.38 . . 729 127 128 THR H H 8.662 . . 730 127 128 THR C C 175.7 . . 731 127 128 THR CA C 67.28 . . 732 127 128 THR CB C 69.06 . . 733 127 128 THR CG2 C 21.39 . 1 734 127 128 THR N N 121.34 . . 735 128 129 LYS H H 8.316 . . 736 128 129 LYS C C 178.34 . . 737 128 129 LYS CA C 59.41 . . 738 128 129 LYS CB C 31.94 . . 739 128 129 LYS CG C 24.13 . 1 740 128 129 LYS CD C 27.92 . 1 741 128 129 LYS CE C 41.34 . 1 742 128 129 LYS N N 120.39 . . 743 129 130 GLN H H 7.285 . . 744 129 130 GLN C C 179.39 . . 745 129 130 GLN CA C 58.55 . . 746 129 130 GLN CB C 28.67 . . 747 129 130 GLN CG C 33.67 . 1 748 129 130 GLN N N 117.51 . . 749 130 131 ALA H H 7.035 . . 750 130 131 ALA C C 178.08 . . 751 130 131 ALA CA C 55.08 . . 752 130 131 ALA CB C 18.6 . . 753 130 131 ALA N N 122.44 . . 754 131 132 GLN H H 8.368 . . 755 131 132 GLN C C 179.51 . . 756 131 132 GLN CA C 58.95 . . 757 131 132 GLN CB C 28.44 . . 758 131 132 GLN CG C 33.74 . 1 759 131 132 GLN N N 117.8 . . 760 132 133 ASP H H 8.458 . . 761 132 133 ASP C C 178.96 . . 762 132 133 ASP CA C 57.22 . . 763 132 133 ASP CB C 39.72 . . 764 132 133 ASP N N 120.39 . . 765 133 134 LEU H H 7.461 . . 766 133 134 LEU C C 179.01 . . 767 133 134 LEU CA C 57.76 . . 768 133 134 LEU CB C 41.66 . . 769 133 134 LEU CG C 25.58 . 1 770 133 134 LEU CD1 C 22.05 . . 771 133 134 LEU N N 123.54 . . 772 134 135 ALA H H 8.184 . . 773 134 135 ALA C C 179.9 . . 774 134 135 ALA CA C 55.87 . . 775 134 135 ALA CB C 18.22 . . 776 134 135 ALA N N 121.6 . . 777 135 136 ARG H H 8.419 . . 778 135 136 ARG C C 180.05 . . 779 135 136 ARG CA C 59.39 . . 780 135 136 ARG CB C 29.67 . . 781 135 136 ARG CG C 26.13 . 1 782 135 136 ARG CD C 42.16 . 1 783 135 136 ARG N N 118.26 . . 784 136 137 SER H H 7.876 . . 785 136 137 SER C C 176.16 . . 786 136 137 SER CA C 61.48 . . 787 136 137 SER CB C 62.57 . . 788 136 137 SER N N 117.62 . . 789 137 138 TYR H H 7.508 . . 790 137 138 TYR C C 176.24 . . 791 137 138 TYR CA C 54.76 . . 792 137 138 TYR CB C 38.76 . . 793 137 138 TYR N N 119.78 . . 794 138 139 GLY H H 8.219 . . 795 138 139 GLY C C 175.22 . . 796 138 139 GLY CA C 46.44 . . 797 138 139 GLY N N 110.98 . . 798 139 140 ILE H H 7.972 . . 799 139 140 ILE CA C 58.44 . . 800 139 140 ILE CB C 38.51 . . 801 139 140 ILE N N 112.97 . . 802 140 141 PRO C C 174.66 . . 803 140 141 PRO CA C 62.32 . . 804 140 141 PRO CB C 32.99 . . 805 140 141 PRO CG C 27.44 . 1 806 140 141 PRO CD C 49.54 . 1 807 141 142 PHE H H 8.224 . . 808 141 142 PHE C C 173.77 . . 809 141 142 PHE CA C 54.71 . . 810 141 142 PHE CB C 42.26 . . 811 141 142 PHE N N 120.11 . . 812 142 143 ILE H H 8.338 . . 813 142 143 ILE C C 172.79 . . 814 142 143 ILE CA C 59.23 . . 815 142 143 ILE CB C 42.44 . . 816 142 143 ILE CG1 C 27.56 . 1 817 142 143 ILE CG2 C 16.34 . 1 818 142 143 ILE CD1 C 12.96 . 1 819 142 143 ILE N N 129.9 . . 820 143 144 GLU H H 7.725 . . 821 143 144 GLU C C 176.22 . . 822 143 144 GLU CA C 55.36 . . 823 143 144 GLU CB C 30.78 . . 824 143 144 GLU CG C 38.23 . 1 825 143 144 GLU N N 125.1 . . 826 144 145 THR H H 8.704 . . 827 144 145 THR C C 176.27 . . 828 144 145 THR CA C 59.66 . . 829 144 145 THR CB C 73.85 . . 830 144 145 THR CG2 C 21.38 . 1 831 144 145 THR N N 112.01 . . 832 145 146 SER H H 8.733 . . 833 145 146 SER C C 175.69 . . 834 145 146 SER CA C 57.39 . . 835 145 146 SER CB C 64.68 . . 836 145 146 SER N N 112.52 . . 837 146 147 ALA H H 9.094 . . 838 146 147 ALA C C 175.85 . . 839 146 147 ALA CA C 54.61 . . 840 146 147 ALA CB C 18.47 . . 841 146 147 ALA N N 132.41 . . 842 147 148 LYS H H 6.949 . . 843 147 148 LYS C C 177.04 . . 844 147 148 LYS CA C 58.33 . . 845 147 148 LYS CB C 33.76 . . 846 147 148 LYS CG C 24.03 . 1 847 147 148 LYS CD C 28.81 . 1 848 147 148 LYS N N 116.24 . . 849 148 149 THR H H 7.631 . . 850 148 149 THR C C 175.85 . . 851 148 149 THR CA C 61.35 . . 852 148 149 THR CB C 69.67 . . 853 148 149 THR CG2 C 20.43 . 1 854 148 149 THR N N 106.45 . . 855 149 150 ARG H H 7.737 . . 856 149 150 ARG C C 175.81 . . 857 149 150 ARG CA C 58.96 . . 858 149 150 ARG CB C 30.64 . . 859 149 150 ARG CG C 32.00 . 1 860 149 150 ARG CD C 42.35 . 1 861 149 150 ARG N N 119.75 . . 862 150 151 GLN H H 7.738 . . 863 150 151 GLN C C 177.08 . . 864 150 151 GLN CA C 57.27 . . 865 150 151 GLN CB C 28.48 . . 866 150 151 GLN CG C 31.95 . 1 867 150 151 GLN N N 124.27 . . 868 151 152 GLY H H 8.852 . . 869 151 152 GLY C C 173.5 . . 870 151 152 GLY CA C 46.87 . . 871 151 152 GLY N N 115.37 . . 872 152 153 VAL H H 6.956 . . 873 152 153 VAL C C 176.63 . . 874 152 153 VAL CA C 68.23 . . 875 152 153 VAL CB C 31.6 . . 876 152 153 VAL N N 120.55 . . 877 153 154 ASP H H 7.871 . . 878 153 154 ASP C C 177.24 . . 879 153 154 ASP CA C 57.43 . . 880 153 154 ASP CB C 39.25 . . 881 153 154 ASP N N 117.1 . . 882 154 155 ASP H H 7.967 . . 883 154 155 ASP C C 179.41 . . 884 154 155 ASP CA C 57.1 . . 885 154 155 ASP CB C 40.07 . . 886 154 155 ASP N N 116.29 . . 887 155 156 ALA H H 8.545 . . 888 155 156 ALA C C 177.84 . . 889 155 156 ALA CA C 56.3 . . 890 155 156 ALA CB C 17.24 . . 891 155 156 ALA N N 124.83 . . 892 156 157 PHE H H 7.141 . . 893 156 157 PHE C C 178.14 . . 894 156 157 PHE CA C 62.94 . . 895 156 157 PHE CB C 39.36 . . 896 156 157 PHE N N 112.85 . . 897 157 158 TYR H H 9.52 . . 898 157 158 TYR C C 179.05 . . 899 157 158 TYR CA C 58.65 . . 900 157 158 TYR CB C 35.36 . . 901 157 158 TYR N N 119.56 . . 902 158 159 THR H H 8.535 . . 903 158 159 THR C C 175.72 . . 904 158 159 THR CA C 67.56 . . 905 158 159 THR CG2 C 20.51 . 1 906 158 159 THR N N 116.51 . . 907 159 160 LEU H H 7.195 . . 908 159 160 LEU C C 177.66 . . 909 159 160 LEU CA C 57.99 . . 910 159 160 LEU CB C 40.29 . . 911 159 160 LEU CD1 C 26.1 . . 912 159 160 LEU CD2 C 26.1 . . 913 159 160 LEU N N 121.84 . . 914 160 161 VAL H H 7.591 . . 915 160 161 VAL C C 177.59 . . 916 160 161 VAL CA C 67.58 . . 917 160 161 VAL CB C 30.8 . . 918 160 161 VAL CG1 C 22.86 . . 919 160 161 VAL CG2 C 19.06 . . 920 160 161 VAL N N 119.55 . . 921 161 162 ARG H H 8.135 . . 922 161 162 ARG C C 179.71 . . 923 161 162 ARG CA C 60.86 . . 924 161 162 ARG CB C 29.44 . . 925 161 162 ARG CG C 28.52 . 1 926 161 162 ARG CD C 42.84 . 1 927 161 162 ARG N N 119.07 . . 928 162 163 GLU H H 8.235 . . 929 162 163 GLU C C 179.68 . . 930 162 163 GLU CA C 58.98 . . 931 162 163 GLU CB C 30.14 . . 932 162 163 GLU CG C 36.10 . 1 933 162 163 GLU N N 119.52 . . 934 163 164 ILE H H 8.285 . . 935 163 164 ILE C C 178.7 . . 936 163 164 ILE CA C 66.28 . . 937 163 164 ILE CB C 37.92 . . 938 163 164 ILE CG2 C 17.34 . 1 939 163 164 ILE N N 123.22 . . 940 164 165 ARG H H 8.521 . . 941 164 165 ARG C C 178.98 . . 942 164 165 ARG CA C 60.16 . . 943 164 165 ARG CB C 30.58 . . 944 164 165 ARG N N 119.46 . . 945 165 166 LYS H H 7.746 . . 946 165 166 LYS C C 178.39 . . 947 165 166 LYS CA C 58.84 . . 948 165 166 LYS CB C 32.61 . . 949 165 166 LYS CG C 24.04 . 1 950 165 166 LYS CD C 26.05 . 1 951 165 166 LYS CE C 42.09 . 1 952 165 166 LYS N N 117.17 . . 953 166 167 HIS H H 7.748 . . 954 166 167 HIS C C 175.94 . . 955 166 167 HIS CA C 57.82 . . 956 166 167 HIS CB C 29.31 . . 957 166 167 HIS N N 117.08 . . 958 167 168 LYS H H 7.904 . . 959 167 168 LYS C C 175.62 . . 960 167 168 LYS CA C 57.34 . . 961 167 168 LYS CB C 33.24 . . 962 167 168 LYS CG C 24.52 . 1 963 167 168 LYS CD C 28.78 . 1 964 167 168 LYS CE C 41.15 . 1 965 167 168 LYS N N 119.44 . . 966 168 169 GLU H H 7.843 . . 967 168 169 GLU C C 175.59 . . 968 168 169 GLU CA C 56.67 . . 969 168 169 GLU CB C 30.02 . . 970 168 169 GLU N N 120.12 . . 971 169 170 LYS H H 7.59 . . 972 169 170 LYS CA C 57.96 . . 973 169 170 LYS CB C 33.47 . . 974 169 170 LYS N N 126.56 . . stop_ save_