data_16175 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments for odorant binding protein 1 ; _BMRB_accession_number 16175 _BMRB_flat_file_name bmr16175.str _Entry_type original _Submission_date 2009-02-13 _Accession_date 2009-02-13 _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 Ames James . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 680 "13C chemical shifts" 496 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-12 update BMRB 'complete entry citation' 2009-07-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (15)N, and (13)C chemical shift assignments of the mosquito odorant binding protein-1 (CquiOBP1) bound to the mosquito oviposition pheromone.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19888689 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Xianzhong . . 2 Xu Wei . . 3 Ishida Yuko . . 4 Li Yun . . 5 Leal Walter S. . 6 Ames James B. . stop_ _Journal_abbreviation 'Biomol NMR Assign' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 195 _Page_last 197 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CquiOBP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $CquiOBP1 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_CquiOBP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CquiOBP1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details ; The thiol side chains of all six cysteines are oxidized as evidenced by carbon-13 chemical shift at beta-position. However, we do not yet know the detailed assignment of the disulfide linkages (i.e. do not know the connectivity of disulfide bridges). ; ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; DVTPRRDAEYPPPELLEALK PLHDICAKKTGVTDEAIIEF SDGKIHEDEKLKCYMNCLFH EAKVVDDNGDVHLEKLRDSL PNSMHDIAMHMGKRCLYPEG ENLCEKAFWLHKCWKQADPK HYFLV ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 VAL 3 THR 4 PRO 5 ARG 6 ARG 7 ASP 8 ALA 9 GLU 10 TYR 11 PRO 12 PRO 13 PRO 14 GLU 15 LEU 16 LEU 17 GLU 18 ALA 19 LEU 20 LYS 21 PRO 22 LEU 23 HIS 24 ASP 25 ILE 26 CYS 27 ALA 28 LYS 29 LYS 30 THR 31 GLY 32 VAL 33 THR 34 ASP 35 GLU 36 ALA 37 ILE 38 ILE 39 GLU 40 PHE 41 SER 42 ASP 43 GLY 44 LYS 45 ILE 46 HIS 47 GLU 48 ASP 49 GLU 50 LYS 51 LEU 52 LYS 53 CYS 54 TYR 55 MET 56 ASN 57 CYS 58 LEU 59 PHE 60 HIS 61 GLU 62 ALA 63 LYS 64 VAL 65 VAL 66 ASP 67 ASP 68 ASN 69 GLY 70 ASP 71 VAL 72 HIS 73 LEU 74 GLU 75 LYS 76 LEU 77 ARG 78 ASP 79 SER 80 LEU 81 PRO 82 ASN 83 SER 84 MET 85 HIS 86 ASP 87 ILE 88 ALA 89 MET 90 HIS 91 MET 92 GLY 93 LYS 94 ARG 95 CYS 96 LEU 97 TYR 98 PRO 99 GLU 100 GLY 101 GLU 102 ASN 103 LEU 104 CYS 105 GLU 106 LYS 107 ALA 108 PHE 109 TRP 110 LEU 111 HIS 112 LYS 113 CYS 114 TRP 115 LYS 116 GLN 117 ALA 118 ASP 119 PRO 120 LYS 121 HIS 122 TYR 123 PHE 124 LEU 125 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2L2C "Nmr Structure Of Mosquito Odorant Binding Protein Bound To Mop Pheromone" 100.00 125 100.00 100.00 2.63e-86 PDB 3OGN "Crystal Structure Of An Odorant-Binding Protein From The Southern House Mosquito Complexed With An Oviposition Pheromone" 99.20 124 99.19 99.19 1.43e-84 GB AAL86413 "odorant-binding protein precursor [Culex quinquefasciatus]" 100.00 149 99.20 99.20 6.03e-86 GB AAO73465 "odorant-binding protein [Culex tarsalis]" 100.00 149 98.40 98.40 2.28e-85 GB ACI00062 "odorant-binding protein 1 precursor [Culex pipiens pipiens]" 100.00 149 99.20 99.20 8.37e-86 GB ACI00063 "odorant-binding protein 1 precursor [Culex pipiens molestus]" 100.00 149 99.20 99.20 9.64e-86 GB EDS29369 "conserved hypothetical protein [Culex quinquefasciatus]" 100.00 149 99.20 99.20 6.03e-86 REF XP_001848926 "conserved hypothetical protein [Culex quinquefasciatus]" 100.00 149 99.20 99.20 6.03e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CquiOBP1 'southern house mosquito' 7176 Eukaryota Metazoa Culex 'Culex pipiens quinquefasciatus' 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 $CquiOBP1 'recombinant technology' . Escherichia coli . pET23 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 _Isotopic_labeling $CquiOBP1 0.5 mM '[U-98% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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' 20 . mM pH 7.0 . 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '3D HNCO' 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 'subunit 1' _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 1 ASP H H 8.202 0.006 1 2 1 1 ASP HA H 4.588 0.033 1 3 1 1 ASP HB2 H 2.575 0.012 2 4 1 1 ASP HB3 H 1.768 0.004 2 5 1 1 ASP C C 176.316 0.2 1 6 1 1 ASP CA C 54.342 0.109 1 7 1 1 ASP CB C 41.215 0.354 1 8 1 1 ASP N N 120.678 0.129 1 9 2 2 VAL H H 7.987 0.007 1 10 2 2 VAL HA H 4.100 0.072 1 11 2 2 VAL HB H 2.035 0.026 1 12 2 2 VAL HG1 H 0.868 0.020 2 13 2 2 VAL HG2 H 0.836 0.011 2 14 2 2 VAL C C 175.683 0.370 1 15 2 2 VAL CA C 62.101 0.263 1 16 2 2 VAL CB C 32.840 0.170 1 17 2 2 VAL CG1 C 20.175 0.096 2 18 2 2 VAL CG2 C 20.974 0.126 2 19 2 2 VAL N N 120.104 0.063 1 20 3 3 THR H H 8.180 0.010 1 21 3 3 THR HA H 4.500 0.009 1 22 3 3 THR HB H 4.043 0.007 1 23 3 3 THR HG2 H 1.232 0.008 1 24 3 3 THR CA C 60.188 0.036 1 25 3 3 THR CB C 69.677 0.049 1 26 3 3 THR CG2 C 21.549 0.090 1 27 3 3 THR N N 121.716 0.023 1 28 4 4 PRO HA H 4.679 0.013 1 29 4 4 PRO HB2 H 2.413 0.010 2 30 4 4 PRO HB3 H 1.722 0.018 2 31 4 4 PRO HD2 H 3.695 0.015 2 32 4 4 PRO HD3 H 4.022 0.015 2 33 4 4 PRO HG2 H 2.104 0.013 2 34 4 4 PRO HG3 H 2.178 0.017 2 35 4 4 PRO C C 176.245 0.2 1 36 4 4 PRO CA C 63.178 0.082 1 37 4 4 PRO CB C 31.953 0.119 1 38 4 4 PRO CD C 51.383 0.090 1 39 4 4 PRO CG C 27.899 0.088 1 40 5 5 ARG H H 9.358 0.017 1 41 5 5 ARG HA H 4.261 0.019 1 42 5 5 ARG HB2 H 1.249 0.010 2 43 5 5 ARG HB3 H 1.508 0.020 2 44 5 5 ARG HD2 H 2.607 0.009 2 45 5 5 ARG HD3 H 3.016 0.015 2 46 5 5 ARG HG2 H 1.322 0.014 2 47 5 5 ARG HG3 H 1.580 0.029 2 48 5 5 ARG C C 175.669 0.2 1 49 5 5 ARG CA C 56.677 0.115 1 50 5 5 ARG CB C 29.753 0.074 1 51 5 5 ARG CD C 43.882 0.105 1 52 5 5 ARG CG C 28.289 0.061 1 53 5 5 ARG N N 125.576 0.161 1 54 6 6 ARG H H 8.436 0.005 1 55 6 6 ARG HA H 5.017 0.013 1 56 6 6 ARG HB2 H 1.926 0.009 2 57 6 6 ARG HB3 H 1.623 0.012 2 58 6 6 ARG HD2 H 3.025 0.014 2 59 6 6 ARG HD3 H 3.545 0.013 2 60 6 6 ARG HG2 H 1.157 0.014 2 61 6 6 ARG HG3 H 1.714 0.012 2 62 6 6 ARG C C 174.163 0.2 1 63 6 6 ARG CA C 53.609 0.072 1 64 6 6 ARG CB C 30.905 0.083 1 65 6 6 ARG CD C 43.023 0.132 1 66 6 6 ARG CG C 27.917 0.057 1 67 6 6 ARG N N 130.759 0.065 1 68 7 7 ASP H H 9.553 0.012 1 69 7 7 ASP HA H 4.687 0.010 1 70 7 7 ASP HB2 H 2.821 0.015 2 71 7 7 ASP HB3 H 3.126 0.012 2 72 7 7 ASP C C 174.909 0.2 1 73 7 7 ASP CA C 53.250 0.126 1 74 7 7 ASP CB C 41.264 0.102 1 75 7 7 ASP N N 124.455 0.054 1 76 8 8 ALA H H 8.173 0.005 1 77 8 8 ALA HA H 4.045 0.009 1 78 8 8 ALA HB H 1.380 0.011 1 79 8 8 ALA C C 178.261 0.2 1 80 8 8 ALA CA C 54.214 0.072 1 81 8 8 ALA CB C 18.887 0.117 1 82 8 8 ALA N N 117.742 0.082 1 83 9 9 GLU H H 8.431 0.004 1 84 9 9 GLU HA H 4.316 0.011 1 85 9 9 GLU HB2 H 2.051 0.012 2 86 9 9 GLU HB3 H 1.711 0.008 2 87 9 9 GLU HG2 H 2.141 0.013 2 88 9 9 GLU C C 175.216 0.2 1 89 9 9 GLU CA C 56.049 0.074 1 90 9 9 GLU CB C 32.177 0.079 1 91 9 9 GLU CG C 37.074 0.077 1 92 9 9 GLU N N 114.042 0.084 1 93 10 10 TYR H H 7.953 0.003 1 94 10 10 TYR HA H 3.911 0.016 1 95 10 10 TYR HB2 H 2.611 0.010 2 96 10 10 TYR HB3 H 2.503 0.016 2 97 10 10 TYR HD1 H 7.138 0.016 3 98 10 10 TYR HE1 H 6.929 0.024 3 99 10 10 TYR CA C 57.082 0.106 1 100 10 10 TYR CB C 42.137 0.056 1 101 10 10 TYR N N 123.421 0.035 1 102 11 11 PRO HB2 H 2.239 0.023 2 103 11 11 PRO HD2 H 3.058 0.009 2 104 11 11 PRO HD3 H 3.742 0.014 2 105 11 11 PRO CD C 49.420 0.027 1 106 12 12 PRO HA H 4.442 0.04 1 107 12 12 PRO HB2 H 1.724 0.04 2 108 12 12 PRO HB3 H 2.475 0.04 2 109 13 13 PRO HA H 3.912 0.006 1 110 13 13 PRO HB2 H 1.941 0.008 2 111 13 13 PRO HB3 H 2.340 0.010 2 112 13 13 PRO HD2 H 3.797 0.011 2 113 13 13 PRO HD3 H 3.829 0.011 2 114 13 13 PRO HG2 H 2.043 0.009 2 115 13 13 PRO HG3 H 2.128 0.008 2 116 13 13 PRO CA C 65.546 0.030 1 117 13 13 PRO CB C 31.976 0.050 1 118 13 13 PRO CD C 51.421 0.069 1 119 14 14 GLU HA H 4.161 0.009 1 120 14 14 GLU HB2 H 1.978 0.025 2 121 14 14 GLU HB3 H 2.019 0.009 2 122 14 14 GLU HG2 H 2.223 0.008 2 123 14 14 GLU HG3 H 2.335 0.014 2 124 14 14 GLU C C 179.223 0.2 1 125 14 14 GLU CA C 59.008 0.087 1 126 14 14 GLU CB C 27.854 0.242 1 127 14 14 GLU CG C 35.837 0.131 1 128 15 15 LEU H H 7.320 0.011 1 129 15 15 LEU HA H 4.409 0.028 1 130 15 15 LEU HB2 H 1.960 0.013 2 131 15 15 LEU HB3 H 1.297 0.015 2 132 15 15 LEU HD1 H 1.021 0.011 2 133 15 15 LEU HD2 H 1.004 0.014 2 134 15 15 LEU HG H 1.600 0.017 1 135 15 15 LEU C C 177.483 0.2 1 136 15 15 LEU CA C 56.525 0.098 1 137 15 15 LEU CB C 42.878 0.074 1 138 15 15 LEU CD1 C 23.391 0.133 2 139 15 15 LEU CD2 C 27.758 0.126 2 140 15 15 LEU CG C 27.459 0.119 1 141 15 15 LEU N N 122.979 0.036 1 142 16 16 LEU H H 7.494 0.004 1 143 16 16 LEU HA H 3.827 0.013 1 144 16 16 LEU HB2 H 1.827 0.011 2 145 16 16 LEU HB3 H 1.296 0.010 2 146 16 16 LEU HD1 H 0.472 0.011 2 147 16 16 LEU HD2 H 0.517 0.014 2 148 16 16 LEU HG H 1.253 0.016 1 149 16 16 LEU C C 180.068 0.2 1 150 16 16 LEU CA C 58.362 0.067 1 151 16 16 LEU CB C 40.579 0.101 1 152 16 16 LEU CD1 C 22.627 0.074 2 153 16 16 LEU CD2 C 25.110 0.066 2 154 16 16 LEU CG C 26.180 0.074 1 155 16 16 LEU N N 118.011 0.022 1 156 17 17 GLU H H 8.089 0.005 1 157 17 17 GLU HA H 3.950 0.012 1 158 17 17 GLU HB2 H 1.981 0.008 2 159 17 17 GLU HG2 H 2.256 0.016 2 160 17 17 GLU C C 178.920 0.2 1 161 17 17 GLU CA C 59.156 0.150 1 162 17 17 GLU CB C 29.694 0.083 1 163 17 17 GLU CG C 36.012 0.098 1 164 17 17 GLU N N 116.974 0.098 1 165 18 18 ALA H H 7.272 0.005 1 166 18 18 ALA HA H 4.172 0.011 1 167 18 18 ALA HB H 1.553 0.011 1 168 18 18 ALA C C 179.464 0.2 1 169 18 18 ALA CA C 54.365 0.064 1 170 18 18 ALA CB C 18.609 0.158 1 171 18 18 ALA N N 121.170 0.032 1 172 19 19 LEU H H 7.898 0.006 1 173 19 19 LEU HA H 4.201 0.010 1 174 19 19 LEU HB2 H 1.871 0.011 2 175 19 19 LEU HB3 H 1.402 0.015 2 176 19 19 LEU HD1 H 0.849 0.013 2 177 19 19 LEU HD2 H 0.857 0.010 2 178 19 19 LEU HG H 1.873 0.019 1 179 19 19 LEU C C 178.330 0.2 1 180 19 19 LEU CA C 56.101 0.088 1 181 19 19 LEU CB C 42.996 0.101 1 182 19 19 LEU CD1 C 23.135 0.144 2 183 19 19 LEU CD2 C 26.257 0.055 2 184 19 19 LEU CG C 27.342 0.186 1 185 19 19 LEU N N 114.096 0.096 1 186 20 20 LYS H H 7.458 0.009 1 187 20 20 LYS HA H 4.181 0.013 1 188 20 20 LYS HB2 H 1.991 0.010 2 189 20 20 LYS HB3 H 2.029 0.014 2 190 20 20 LYS HD2 H 1.623 0.008 2 191 20 20 LYS HE2 H 2.831 0.003 2 192 20 20 LYS HE3 H 2.902 0.006 2 193 20 20 LYS HG2 H 1.401 0.010 2 194 20 20 LYS HG3 H 1.630 0.015 2 195 20 20 LYS CA C 61.709 0.093 1 196 20 20 LYS CB C 29.713 0.072 1 197 20 20 LYS CD C 29.228 0.088 1 198 20 20 LYS CG C 25.520 0.109 1 199 20 20 LYS N N 121.428 0.054 1 200 21 21 PRO HA H 4.465 0.010 1 201 21 21 PRO HB2 H 2.335 0.011 2 202 21 21 PRO HB3 H 1.869 0.008 2 203 21 21 PRO HD2 H 3.586 0.013 2 204 21 21 PRO HD3 H 3.986 0.020 2 205 21 21 PRO HG2 H 2.035 0.007 2 206 21 21 PRO C C 179.576 0.2 1 207 21 21 PRO CA C 65.521 0.079 1 208 21 21 PRO CB C 31.021 0.212 1 209 21 21 PRO CD C 50.055 0.107 1 210 21 21 PRO CG C 28.434 0.082 1 211 22 22 LEU H H 6.799 0.024 1 212 22 22 LEU HA H 4.035 0.010 1 213 22 22 LEU HB2 H 1.949 0.017 2 214 22 22 LEU HB3 H 1.344 0.012 2 215 22 22 LEU HD1 H 0.813 0.012 2 216 22 22 LEU HD2 H 0.950 0.009 2 217 22 22 LEU HG H 1.886 0.012 1 218 22 22 LEU C C 178.496 0.2 1 219 22 22 LEU CA C 57.771 0.084 1 220 22 22 LEU CB C 40.885 0.118 1 221 22 22 LEU CD1 C 22.974 0.093 2 222 22 22 LEU CD2 C 25.475 0.060 2 223 22 22 LEU CG C 27.801 0.073 1 224 22 22 LEU N N 116.863 0.029 1 225 23 23 HIS H H 8.683 0.022 1 226 23 23 HIS HA H 4.621 0.011 1 227 23 23 HIS HB2 H 3.253 0.012 2 228 23 23 HIS HB3 H 3.767 0.018 2 229 23 23 HIS HD2 H 7.545 0.006 1 230 23 23 HIS HE1 H 8.203 0.006 1 231 23 23 HIS C C 177.273 0.2 1 232 23 23 HIS CA C 59.230 0.221 1 233 23 23 HIS CB C 27.672 0.148 1 234 23 23 HIS CD2 C 119.208 0.2 1 235 23 23 HIS N N 119.530 0.093 1 236 24 24 ASP H H 8.102 0.012 1 237 24 24 ASP HA H 4.261 0.015 1 238 24 24 ASP HB2 H 2.716 0.011 2 239 24 24 ASP HB3 H 2.757 0.019 2 240 24 24 ASP C C 179.147 0.2 1 241 24 24 ASP CA C 58.135 0.088 1 242 24 24 ASP CB C 40.271 0.373 1 243 24 24 ASP N N 119.314 0.052 1 244 25 25 ILE H H 7.632 0.006 1 245 25 25 ILE HA H 3.736 0.010 1 246 25 25 ILE HB H 1.774 0.009 1 247 25 25 ILE HD1 H 0.848 0.010 1 248 25 25 ILE HG12 H 1.101 0.010 2 249 25 25 ILE HG13 H 1.756 0.010 2 250 25 25 ILE HG2 H 0.821 0.015 1 251 25 25 ILE C C 179.275 0.2 1 252 25 25 ILE CA C 64.681 0.063 1 253 25 25 ILE CB C 39.564 0.074 1 254 25 25 ILE CD1 C 13.596 0.082 1 255 25 25 ILE CG1 C 29.192 0.079 1 256 25 25 ILE CG2 C 16.965 0.089 1 257 25 25 ILE N N 118.893 0.031 1 258 26 26 CYS H H 8.593 0.006 1 259 26 26 CYS HA H 4.592 0.012 1 260 26 26 CYS HB2 H 2.859 0.016 2 261 26 26 CYS HB3 H 2.621 0.017 2 262 26 26 CYS C C 178.506 0.2 1 263 26 26 CYS CA C 57.641 0.106 1 264 26 26 CYS CB C 38.805 0.112 1 265 26 26 CYS N N 117.730 0.055 1 266 27 27 ALA H H 10.063 0.003 1 267 27 27 ALA HA H 4.051 0.011 1 268 27 27 ALA HB H 1.104 0.010 1 269 27 27 ALA C C 180.089 0.2 1 270 27 27 ALA CA C 56.091 0.081 1 271 27 27 ALA CB C 16.916 0.104 1 272 27 27 ALA N N 129.784 0.050 1 273 28 28 LYS H H 7.234 0.004 1 274 28 28 LYS HA H 4.067 0.008 1 275 28 28 LYS HB2 H 1.931 0.010 2 276 28 28 LYS HB3 H 2.111 0.010 2 277 28 28 LYS HD2 H 1.654 0.010 2 278 28 28 LYS HD3 H 1.827 0.012 2 279 28 28 LYS HE2 H 2.471 0.04 2 280 28 28 LYS HE3 H 2.943 0.007 2 281 28 28 LYS HG2 H 1.439 0.018 2 282 28 28 LYS HG3 H 1.531 0.004 2 283 28 28 LYS C C 179.028 0.2 1 284 28 28 LYS CA C 59.061 0.150 1 285 28 28 LYS CB C 32.074 0.067 1 286 28 28 LYS CD C 29.061 0.087 1 287 28 28 LYS CE C 41.986 0.082 1 288 28 28 LYS CG C 25.171 0.083 1 289 28 28 LYS N N 119.174 0.025 1 290 29 29 LYS H H 7.755 0.006 1 291 29 29 LYS HA H 4.073 0.009 1 292 29 29 LYS HB2 H 1.919 0.014 2 293 29 29 LYS HB3 H 1.940 0.010 2 294 29 29 LYS HD2 H 1.608 0.011 2 295 29 29 LYS HE2 H 2.834 0.012 2 296 29 29 LYS HG2 H 1.403 0.012 2 297 29 29 LYS HG3 H 1.613 0.011 2 298 29 29 LYS C C 178.259 0.2 1 299 29 29 LYS CA C 59.652 0.140 1 300 29 29 LYS CB C 33.947 0.104 1 301 29 29 LYS CD C 29.766 0.103 1 302 29 29 LYS CE C 41.763 0.134 1 303 29 29 LYS CG C 25.815 0.087 1 304 29 29 LYS N N 115.950 0.051 1 305 30 30 THR H H 7.567 0.006 1 306 30 30 THR HA H 4.377 0.020 1 307 30 30 THR HB H 4.236 0.013 1 308 30 30 THR HG2 H 1.117 0.009 1 309 30 30 THR C C 176.343 0.2 1 310 30 30 THR CA C 62.773 0.103 1 311 30 30 THR CB C 72.181 0.164 1 312 30 30 THR CG2 C 20.406 0.067 1 313 30 30 THR N N 103.800 0.215 1 314 31 31 GLY H H 8.049 0.003 1 315 31 31 GLY HA2 H 4.043 0.007 2 316 31 31 GLY HA3 H 3.816 0.009 2 317 31 31 GLY C C 173.750 0.2 1 318 31 31 GLY CA C 45.995 0.107 1 319 31 31 GLY N N 110.181 0.015 1 320 32 32 VAL H H 6.904 0.005 1 321 32 32 VAL HA H 4.021 0.012 1 322 32 32 VAL HB H 1.618 0.021 1 323 32 32 VAL HG1 H 0.251 0.012 2 324 32 32 VAL HG2 H 0.891 0.009 2 325 32 32 VAL C C 173.140 0.2 1 326 32 32 VAL CA C 60.660 0.095 1 327 32 32 VAL CB C 31.946 0.114 1 328 32 32 VAL CG1 C 20.535 0.079 2 329 32 32 VAL CG2 C 21.893 0.073 2 330 32 32 VAL N N 119.377 0.030 1 331 33 33 THR H H 8.157 0.007 1 332 33 33 THR HA H 4.458 0.014 1 333 33 33 THR HB H 4.677 0.013 1 334 33 33 THR HG2 H 1.292 0.009 1 335 33 33 THR C C 175.359 0.2 1 336 33 33 THR CA C 60.222 0.119 1 337 33 33 THR CB C 70.702 0.131 1 338 33 33 THR CG2 C 22.040 0.080 1 339 33 33 THR N N 117.669 0.036 1 340 34 34 ASP H H 8.754 0.003 1 341 34 34 ASP HA H 4.316 0.010 1 342 34 34 ASP HB2 H 2.496 0.011 2 343 34 34 ASP HB3 H 2.681 0.012 2 344 34 34 ASP C C 179.066 0.2 1 345 34 34 ASP CA C 57.077 0.203 1 346 34 34 ASP CB C 40.144 0.281 1 347 34 34 ASP N N 122.071 0.023 1 348 35 35 GLU H H 8.892 0.006 1 349 35 35 GLU HA H 3.881 0.014 1 350 35 35 GLU HB2 H 2.016 0.019 2 351 35 35 GLU HB3 H 1.870 0.009 2 352 35 35 GLU HG2 H 2.212 0.014 2 353 35 35 GLU HG3 H 2.380 0.008 2 354 35 35 GLU C C 178.462 0.2 1 355 35 35 GLU CA C 60.286 0.078 1 356 35 35 GLU CB C 28.756 0.197 1 357 35 35 GLU CG C 37.075 0.092 1 358 35 35 GLU N N 118.091 0.017 1 359 36 36 ALA H H 7.763 0.004 1 360 36 36 ALA HA H 4.201 0.012 1 361 36 36 ALA HB H 1.512 0.013 1 362 36 36 ALA C C 180.848 0.2 1 363 36 36 ALA CA C 54.892 0.082 1 364 36 36 ALA CB C 19.453 0.129 1 365 36 36 ALA N N 121.863 0.023 1 366 37 37 ILE H H 7.113 0.006 1 367 37 37 ILE HA H 3.438 0.011 1 368 37 37 ILE HB H 1.836 0.014 1 369 37 37 ILE HD1 H 0.215 0.016 1 370 37 37 ILE HG12 H 1.470 0.013 2 371 37 37 ILE HG13 H 0.199 0.014 2 372 37 37 ILE HG2 H 0.718 0.017 1 373 37 37 ILE C C 176.981 0.2 1 374 37 37 ILE CA C 65.718 0.064 1 375 37 37 ILE CB C 38.984 0.133 1 376 37 37 ILE CD1 C 14.027 0.108 1 377 37 37 ILE CG1 C 29.472 0.119 1 378 37 37 ILE CG2 C 16.656 0.108 1 379 37 37 ILE N N 119.283 0.025 1 380 38 38 ILE H H 8.145 0.008 1 381 38 38 ILE HA H 3.907 0.011 1 382 38 38 ILE HB H 1.690 0.013 1 383 38 38 ILE HD1 H 0.798 0.011 1 384 38 38 ILE HG12 H 1.607 0.008 2 385 38 38 ILE HG13 H 1.169 0.009 2 386 38 38 ILE HG2 H 0.940 0.007 1 387 38 38 ILE C C 178.262 0.2 1 388 38 38 ILE CA C 64.413 0.072 1 389 38 38 ILE CB C 38.591 0.087 1 390 38 38 ILE CD1 C 13.600 0.072 1 391 38 38 ILE CG1 C 29.528 0.092 1 392 38 38 ILE CG2 C 17.250 0.126 1 393 38 38 ILE N N 119.668 0.093 1 394 39 39 GLU H H 8.070 0.004 1 395 39 39 GLU HA H 4.058 0.010 1 396 39 39 GLU HB2 H 2.091 0.020 2 397 39 39 GLU HB3 H 1.806 0.017 2 398 39 39 GLU HG2 H 2.125 0.012 2 399 39 39 GLU HG3 H 2.476 0.014 2 400 39 39 GLU C C 177.531 0.2 1 401 39 39 GLU CA C 59.057 0.129 1 402 39 39 GLU CB C 29.361 0.142 1 403 39 39 GLU CG C 35.341 0.071 1 404 39 39 GLU N N 119.247 0.023 1 405 40 40 PHE H H 7.627 0.003 1 406 40 40 PHE HA H 3.937 0.011 1 407 40 40 PHE HB2 H 3.139 0.011 2 408 40 40 PHE HB3 H 2.975 0.016 2 409 40 40 PHE HD1 H 7.153 0.012 3 410 40 40 PHE HE1 H 7.288 0.010 3 411 40 40 PHE HZ H 6.368 0.022 1 412 40 40 PHE C C 177.157 0.2 1 413 40 40 PHE CA C 61.796 0.093 1 414 40 40 PHE CB C 40.617 0.101 1 415 40 40 PHE CE1 C 131.959 0.135 3 416 40 40 PHE CZ C 127.765 0.009 1 417 40 40 PHE N N 117.025 0.072 1 418 41 41 SER H H 8.750 0.005 1 419 41 41 SER HA H 4.230 0.012 1 420 41 41 SER HB2 H 4.237 0.017 2 421 41 41 SER HB3 H 4.416 0.012 2 422 41 41 SER C C 176.759 0.2 1 423 41 41 SER CA C 62.049 0.131 1 424 41 41 SER CB C 64.104 0.134 1 425 41 41 SER N N 109.951 0.066 1 426 42 42 ASP H H 8.410 0.011 1 427 42 42 ASP HA H 4.739 0.019 1 428 42 42 ASP HB2 H 2.640 0.018 2 429 42 42 ASP HB3 H 2.771 0.014 2 430 42 42 ASP C C 177.186 0.2 1 431 42 42 ASP CA C 54.675 0.146 1 432 42 42 ASP CB C 41.688 0.025 1 433 42 42 ASP N N 112.747 0.017 1 434 43 43 GLY H H 8.176 0.005 1 435 43 43 GLY HA2 H 4.340 0.010 2 436 43 43 GLY HA3 H 3.685 0.009 2 437 43 43 GLY C C 174.700 0.2 1 438 43 43 GLY CA C 45.789 0.085 1 439 43 43 GLY N N 114.150 0.085 1 440 44 44 LYS H H 8.885 0.007 1 441 44 44 LYS HA H 4.234 0.008 1 442 44 44 LYS HB2 H 1.685 0.010 2 443 44 44 LYS HD2 H 1.622 0.008 2 444 44 44 LYS HE2 H 2.927 0.008 2 445 44 44 LYS HG2 H 1.406 0.008 2 446 44 44 LYS C C 175.562 0.2 1 447 44 44 LYS CA C 55.370 0.097 1 448 44 44 LYS CB C 33.815 0.082 1 449 44 44 LYS CD C 29.082 0.041 1 450 44 44 LYS CE C 41.883 0.183 1 451 44 44 LYS CG C 24.811 0.104 1 452 44 44 LYS N N 127.583 0.052 1 453 45 45 ILE H H 7.852 0.003 1 454 45 45 ILE HA H 3.107 0.012 1 455 45 45 ILE HB H 1.497 0.010 1 456 45 45 ILE HD1 H 0.698 0.016 1 457 45 45 ILE HG12 H 1.304 0.009 2 458 45 45 ILE HG13 H 0.448 0.023 2 459 45 45 ILE HG2 H 0.819 0.011 1 460 45 45 ILE C C 175.114 0.2 1 461 45 45 ILE CA C 63.565 0.065 1 462 45 45 ILE CB C 38.390 0.081 1 463 45 45 ILE CD1 C 13.961 0.078 1 464 45 45 ILE CG1 C 29.580 0.082 1 465 45 45 ILE CG2 C 17.338 0.088 1 466 45 45 ILE N N 118.053 0.064 1 467 46 46 HIS H H 7.327 0.026 1 468 46 46 HIS HA H 4.844 0.008 1 469 46 46 HIS HB2 H 3.084 0.020 2 470 46 46 HIS HB3 H 3.133 0.008 2 471 46 46 HIS HD2 H 7.166 0.008 1 472 46 46 HIS HE1 H 7.541 0.015 1 473 46 46 HIS HE2 H 10.341 0.007 1 474 46 46 HIS C C 172.941 0.2 1 475 46 46 HIS CA C 54.208 0.107 1 476 46 46 HIS CB C 33.320 0.087 1 477 46 46 HIS CD2 C 118.482 0.2 1 478 46 46 HIS CE1 C 137.665 0.2 1 479 46 46 HIS N N 123.923 0.064 1 480 46 46 HIS NE2 N 170.726 0.001 1 481 47 47 GLU H H 8.454 0.007 1 482 47 47 GLU HA H 4.025 0.008 1 483 47 47 GLU HB2 H 1.919 0.005 2 484 47 47 GLU HB3 H 1.720 0.010 2 485 47 47 GLU HG2 H 1.922 0.009 2 486 47 47 GLU HG3 H 2.069 0.012 2 487 47 47 GLU C C 174.790 0.2 1 488 47 47 GLU CA C 55.772 0.070 1 489 47 47 GLU CB C 29.849 0.053 1 490 47 47 GLU CG C 36.786 0.117 1 491 47 47 GLU N N 117.573 0.070 1 492 48 48 ASP H H 7.067 0.007 1 493 48 48 ASP HA H 4.488 0.015 1 494 48 48 ASP HB2 H 2.932 0.011 2 495 48 48 ASP HB3 H 2.492 0.011 2 496 48 48 ASP C C 176.517 0.2 1 497 48 48 ASP CA C 54.770 0.132 1 498 48 48 ASP CB C 43.852 0.103 1 499 48 48 ASP N N 122.181 0.028 1 500 49 49 GLU H H 8.928 0.006 1 501 49 49 GLU HA H 3.649 0.012 1 502 49 49 GLU HB2 H 2.001 0.021 2 503 49 49 GLU HB3 H 2.056 0.012 2 504 49 49 GLU HG2 H 2.322 0.016 2 505 49 49 GLU C C 179.344 0.2 1 506 49 49 GLU CA C 60.004 0.124 1 507 49 49 GLU CB C 29.751 0.135 1 508 49 49 GLU CG C 35.925 0.061 1 509 49 49 GLU N N 126.220 0.026 1 510 50 50 LYS H H 8.070 0.004 1 511 50 50 LYS HA H 4.084 0.012 1 512 50 50 LYS HB2 H 1.462 0.012 2 513 50 50 LYS HB3 H 1.940 0.012 2 514 50 50 LYS HD2 H 1.619 0.012 2 515 50 50 LYS HD3 H 1.731 0.004 2 516 50 50 LYS HE2 H 3.021 0.010 2 517 50 50 LYS HG2 H 1.401 0.003 2 518 50 50 LYS HG3 H 1.583 0.003 2 519 50 50 LYS C C 179.083 0.2 1 520 50 50 LYS CA C 59.629 0.162 1 521 50 50 LYS CB C 30.862 0.081 1 522 50 50 LYS CE C 42.650 0.061 1 523 50 50 LYS CG C 25.778 0.305 1 524 50 50 LYS N N 119.281 0.037 1 525 51 51 LEU H H 8.053 0.010 1 526 51 51 LEU HA H 3.905 0.010 1 527 51 51 LEU HB2 H 2.238 0.009 2 528 51 51 LEU HB3 H 1.143 0.015 2 529 51 51 LEU HD1 H 0.533 0.013 2 530 51 51 LEU HD2 H 0.684 0.012 2 531 51 51 LEU HG H 1.341 0.018 1 532 51 51 LEU C C 178.084 0.2 1 533 51 51 LEU CA C 57.449 0.119 1 534 51 51 LEU CB C 41.869 0.111 1 535 51 51 LEU CD1 C 27.204 0.073 2 536 51 51 LEU CD2 C 24.657 0.052 2 537 51 51 LEU CG C 26.472 0.182 1 538 51 51 LEU N N 121.394 0.041 1 539 52 52 LYS H H 7.668 0.006 1 540 52 52 LYS HA H 4.153 0.013 1 541 52 52 LYS HB2 H 1.663 0.009 2 542 52 52 LYS HB3 H 1.879 0.014 2 543 52 52 LYS C C 178.732 0.2 1 544 52 52 LYS CA C 60.309 0.132 1 545 52 52 LYS CB C 31.894 0.103 1 546 52 52 LYS N N 116.012 0.020 1 547 53 53 CYS H H 7.405 0.016 1 548 53 53 CYS HA H 4.988 0.007 1 549 53 53 CYS HB2 H 3.013 0.014 2 550 53 53 CYS C C 178.972 0.2 1 551 53 53 CYS CA C 54.583 0.104 1 552 53 53 CYS CB C 36.765 0.069 1 553 53 53 CYS N N 113.116 0.025 1 554 54 54 TYR H H 9.354 0.007 1 555 54 54 TYR HA H 3.869 0.016 1 556 54 54 TYR HB2 H 3.377 0.015 2 557 54 54 TYR HB3 H 3.128 0.014 2 558 54 54 TYR HD1 H 6.287 0.009 3 559 54 54 TYR HE1 H 6.510 0.013 3 560 54 54 TYR C C 176.027 0.2 1 561 54 54 TYR CA C 63.201 0.066 1 562 54 54 TYR CB C 37.117 0.144 1 563 54 54 TYR CD1 C 132.801 0.010 3 564 54 54 TYR CE1 C 117.785 0.2 3 565 54 54 TYR N N 130.820 0.020 1 566 55 55 MET H H 8.426 0.009 1 567 55 55 MET HA H 3.232 0.010 1 568 55 55 MET HB2 H 1.522 0.010 2 569 55 55 MET HB3 H 2.227 0.009 2 570 55 55 MET HE H 0.689 0.006 1 571 55 55 MET HG2 H 0.880 0.013 2 572 55 55 MET HG3 H 2.539 0.010 2 573 55 55 MET C C 178.511 0.2 1 574 55 55 MET CA C 59.462 0.067 1 575 55 55 MET CB C 31.266 0.295 1 576 55 55 MET CE C 17.902 0.048 1 577 55 55 MET CG C 33.293 0.121 1 578 55 55 MET N N 118.323 0.053 1 579 56 56 ASN H H 7.427 0.012 1 580 56 56 ASN HA H 4.555 0.014 1 581 56 56 ASN HB2 H 2.918 0.021 2 582 56 56 ASN HB3 H 2.798 0.012 2 583 56 56 ASN HD21 H 6.329 0.018 2 584 56 56 ASN HD22 H 7.668 0.007 2 585 56 56 ASN C C 175.390 0.2 1 586 56 56 ASN CA C 57.626 0.117 1 587 56 56 ASN CB C 40.209 0.090 1 588 56 56 ASN CG C 171.887 0.023 1 589 56 56 ASN N N 116.307 0.096 1 590 56 56 ASN ND2 N 114.294 0.148 1 591 57 57 CYS H H 8.321 0.012 1 592 57 57 CYS HA H 4.268 0.009 1 593 57 57 CYS HB2 H 3.246 0.016 2 594 57 57 CYS HB3 H 3.007 0.015 2 595 57 57 CYS C C 175.830 0.2 1 596 57 57 CYS CA C 59.934 0.088 1 597 57 57 CYS CB C 36.686 0.117 1 598 57 57 CYS N N 120.495 0.060 1 599 58 58 LEU H H 8.033 0.018 1 600 58 58 LEU HA H 3.620 0.010 1 601 58 58 LEU HB2 H 1.529 0.017 2 602 58 58 LEU HB3 H 0.930 0.012 2 603 58 58 LEU HD1 H 0.464 0.010 2 604 58 58 LEU HD2 H 0.583 0.010 2 605 58 58 LEU HG H 0.942 0.004 1 606 58 58 LEU C C 179.129 0.2 1 607 58 58 LEU CA C 58.720 0.102 1 608 58 58 LEU CB C 42.427 0.094 1 609 58 58 LEU CD1 C 22.661 0.083 2 610 58 58 LEU CD2 C 25.807 0.064 2 611 58 58 LEU CG C 25.900 0.207 1 612 58 58 LEU N N 120.497 0.041 1 613 59 59 PHE H H 6.874 0.006 1 614 59 59 PHE HA H 4.400 0.013 1 615 59 59 PHE HB2 H 3.293 0.011 2 616 59 59 PHE HB3 H 2.913 0.012 2 617 59 59 PHE HD1 H 7.362 0.014 3 618 59 59 PHE HE1 H 6.972 0.012 3 619 59 59 PHE HZ H 7.475 0.009 1 620 59 59 PHE C C 177.777 0.2 1 621 59 59 PHE CA C 59.074 0.085 1 622 59 59 PHE CB C 37.927 0.108 1 623 59 59 PHE CD1 C 132.584 0.2 3 624 59 59 PHE N N 112.713 0.067 1 625 60 60 HIS H H 7.948 0.018 1 626 60 60 HIS HA H 3.971 0.014 1 627 60 60 HIS HB2 H 3.204 0.019 2 628 60 60 HIS HB3 H 3.284 0.021 2 629 60 60 HIS HD2 H 7.102 0.019 1 630 60 60 HIS HE1 H 7.914 0.009 1 631 60 60 HIS C C 180.486 0.2 1 632 60 60 HIS CA C 61.340 0.095 1 633 60 60 HIS CB C 30.317 0.139 1 634 60 60 HIS CD2 C 118.343 0.2 1 635 60 60 HIS CE1 C 138.579 0.2 1 636 60 60 HIS N N 117.667 0.048 1 637 61 61 GLU H H 9.387 0.007 1 638 61 61 GLU HA H 4.088 0.021 1 639 61 61 GLU HB2 H 1.763 0.012 2 640 61 61 GLU HB3 H 2.255 0.017 2 641 61 61 GLU HG2 H 2.550 0.014 2 642 61 61 GLU HG3 H 2.297 0.016 2 643 61 61 GLU C C 178.125 0.2 1 644 61 61 GLU CA C 58.253 0.102 1 645 61 61 GLU CB C 29.519 0.201 1 646 61 61 GLU CG C 36.978 0.069 1 647 61 61 GLU N N 120.174 0.027 1 648 62 62 ALA H H 8.031 0.011 1 649 62 62 ALA HA H 4.211 0.009 1 650 62 62 ALA HB H 1.489 0.017 1 651 62 62 ALA C C 175.335 0.2 1 652 62 62 ALA CA C 52.323 0.069 1 653 62 62 ALA CB C 19.373 0.076 1 654 62 62 ALA N N 119.076 0.115 1 655 63 63 LYS H H 7.732 0.004 1 656 63 63 LYS HA H 3.894 0.010 1 657 63 63 LYS HB2 H 2.200 0.015 2 658 63 63 LYS HB3 H 1.869 0.014 2 659 63 63 LYS HD2 H 1.614 0.026 2 660 63 63 LYS HD3 H 1.719 0.007 2 661 63 63 LYS HE2 H 2.985 0.014 2 662 63 63 LYS HG2 H 1.283 0.009 2 663 63 63 LYS HG3 H 1.335 0.020 2 664 63 63 LYS C C 176.867 0.2 1 665 63 63 LYS CA C 57.088 0.079 1 666 63 63 LYS CB C 28.226 0.168 1 667 63 63 LYS CD C 28.861 0.082 1 668 63 63 LYS CE C 42.269 0.146 1 669 63 63 LYS CG C 24.587 0.082 1 670 63 63 LYS N N 111.141 0.126 1 671 64 64 VAL H H 7.557 0.007 1 672 64 64 VAL HA H 4.658 0.012 1 673 64 64 VAL HB H 2.471 0.010 1 674 64 64 VAL HG1 H 0.778 0.013 2 675 64 64 VAL HG2 H 1.143 0.010 2 676 64 64 VAL C C 173.589 0.2 1 677 64 64 VAL CA C 59.167 0.192 1 678 64 64 VAL CB C 30.469 0.080 1 679 64 64 VAL CG1 C 21.312 0.271 2 680 64 64 VAL CG2 C 20.122 0.075 2 681 64 64 VAL N N 108.571 0.055 1 682 65 65 VAL H H 6.887 0.008 1 683 65 65 VAL HA H 5.068 0.009 1 684 65 65 VAL HB H 1.548 0.012 1 685 65 65 VAL HG1 H 0.224 0.039 2 686 65 65 VAL HG2 H 0.453 0.014 2 687 65 65 VAL C C 176.485 0.2 1 688 65 65 VAL CA C 57.924 0.103 1 689 65 65 VAL CB C 34.867 0.081 1 690 65 65 VAL CG1 C 21.619 0.061 2 691 65 65 VAL CG2 C 18.013 0.075 2 692 65 65 VAL N N 108.473 0.095 1 693 66 66 ASP H H 8.934 0.013 1 694 66 66 ASP HA H 4.697 0.013 1 695 66 66 ASP HB2 H 3.350 0.013 2 696 66 66 ASP HB3 H 2.466 0.012 2 697 66 66 ASP C C 177.933 0.2 1 698 66 66 ASP CA C 51.958 0.203 1 699 66 66 ASP CB C 41.359 0.097 1 700 66 66 ASP N N 122.552 0.042 1 701 67 67 ASP H H 8.365 0.011 1 702 67 67 ASP HA H 4.322 0.006 1 703 67 67 ASP HB2 H 2.694 0.008 2 704 67 67 ASP HB3 H 2.517 0.029 2 705 67 67 ASP C C 176.846 0.2 1 706 67 67 ASP CA C 56.962 0.198 1 707 67 67 ASP CB C 40.466 0.280 1 708 67 67 ASP N N 116.821 0.026 1 709 68 68 ASN H H 8.247 0.004 1 710 68 68 ASN HA H 4.776 0.006 1 711 68 68 ASN HB2 H 2.861 0.025 2 712 68 68 ASN HB3 H 2.944 0.020 2 713 68 68 ASN HD21 H 6.844 0.005 2 714 68 68 ASN HD22 H 8.121 0.006 2 715 68 68 ASN C C 175.507 0.2 1 716 68 68 ASN CA C 53.073 0.168 1 717 68 68 ASN CB C 39.244 0.090 1 718 68 68 ASN CG C 177.312 0.014 1 719 68 68 ASN N N 115.813 0.068 1 720 68 68 ASN ND2 N 115.483 0.154 1 721 69 69 GLY H H 7.985 0.006 1 722 69 69 GLY HA2 H 4.405 0.012 2 723 69 69 GLY HA3 H 3.309 0.013 2 724 69 69 GLY C C 172.412 0.2 1 725 69 69 GLY CA C 45.379 0.072 1 726 69 69 GLY N N 108.657 0.035 1 727 70 70 ASP H H 7.836 0.004 1 728 70 70 ASP HA H 4.641 0.013 1 729 70 70 ASP HB2 H 2.672 0.012 2 730 70 70 ASP HB3 H 2.338 0.014 2 731 70 70 ASP C C 176.284 0.2 1 732 70 70 ASP CA C 54.307 0.112 1 733 70 70 ASP CB C 41.843 0.133 1 734 70 70 ASP N N 119.460 0.077 1 735 71 71 VAL H H 8.309 0.014 1 736 71 71 VAL HA H 3.414 0.025 1 737 71 71 VAL HB H 1.452 0.011 1 738 71 71 VAL HG1 H 0.390 0.009 2 739 71 71 VAL HG2 H 0.012 0.010 2 740 71 71 VAL C C 174.827 0.2 1 741 71 71 VAL CA C 64.433 0.071 1 742 71 71 VAL CB C 31.217 0.131 1 743 71 71 VAL CG1 C 21.298 0.053 2 744 71 71 VAL CG2 C 22.530 0.080 2 745 71 71 VAL N N 120.271 0.079 1 746 72 72 HIS H H 8.838 0.004 1 747 72 72 HIS HA H 4.646 0.018 1 748 72 72 HIS HB2 H 3.035 0.020 2 749 72 72 HIS HB3 H 2.404 0.029 2 750 72 72 HIS HD2 H 6.951 0.014 1 751 72 72 HIS C C 175.192 0.2 1 752 72 72 HIS CA C 54.241 0.069 1 753 72 72 HIS CB C 31.204 0.117 1 754 72 72 HIS CD2 C 117.286 0.2 1 755 72 72 HIS N N 131.496 0.207 1 756 73 73 LEU H H 8.678 0.015 1 757 73 73 LEU HA H 3.867 0.012 1 758 73 73 LEU HB2 H 1.353 0.022 2 759 73 73 LEU HB3 H 1.767 0.010 2 760 73 73 LEU HD1 H 0.997 0.012 2 761 73 73 LEU HD2 H 1.010 0.012 2 762 73 73 LEU HG H 1.681 0.022 1 763 73 73 LEU CA C 59.016 0.109 1 764 73 73 LEU CB C 41.145 0.101 1 765 73 73 LEU CD1 C 22.930 0.091 2 766 73 73 LEU CD2 C 26.071 0.165 2 767 73 73 LEU CG C 27.432 0.114 1 768 73 73 LEU N N 126.062 0.090 1 769 74 74 GLU CA C 60.064 0.2 1 770 75 75 LYS H H 7.950 0.013 1 771 75 75 LYS HA H 3.689 0.010 1 772 75 75 LYS HB2 H 1.831 0.007 2 773 75 75 LYS HD2 H 1.653 0.010 2 774 75 75 LYS HE2 H 2.952 0.013 2 775 75 75 LYS HE3 H 3.097 0.04 2 776 75 75 LYS HG2 H 1.396 0.015 2 777 75 75 LYS HG3 H 1.434 0.004 2 778 75 75 LYS CA C 57.279 0.088 1 779 75 75 LYS CB C 32.800 0.239 1 780 75 75 LYS CD C 29.123 0.080 1 781 75 75 LYS CE C 41.057 0.044 1 782 75 75 LYS CG C 24.145 0.051 1 783 75 75 LYS N N 120.358 0.012 1 784 76 76 LEU H H 8.386 0.007 1 785 76 76 LEU HA H 4.033 0.017 1 786 76 76 LEU HB2 H 2.124 0.002 2 787 76 76 LEU HD1 H 1.033 0.005 2 788 76 76 LEU CA C 58.979 0.023 1 789 76 76 LEU CB C 41.653 0.2 1 790 76 76 LEU CD1 C 24.670 0.013 2 791 76 76 LEU N N 120.535 0.081 1 792 77 77 ARG H H 8.560 0.008 1 793 77 77 ARG HA H 4.293 0.007 1 794 77 77 ARG HB2 H 1.761 0.04 1 795 77 77 ARG HB3 H 1.761 0.04 1 796 77 77 ARG CA C 56.000 0.020 1 797 77 77 ARG CB C 30.828 0.133 1 798 78 78 ASP H H 8.360 0.004 1 799 78 78 ASP HA H 4.240 0.076 1 800 78 78 ASP HB2 H 2.706 0.019 2 801 78 78 ASP C C 177.088 0.2 1 802 78 78 ASP CA C 56.334 0.160 1 803 78 78 ASP CB C 40.694 0.189 1 804 78 78 ASP N N 121.488 0.050 1 805 79 79 SER H H 7.712 0.014 1 806 79 79 SER HA H 4.366 0.010 1 807 79 79 SER HB2 H 3.964 0.020 2 808 79 79 SER HB3 H 3.905 0.017 2 809 79 79 SER C C 173.771 0.2 1 810 79 79 SER CA C 59.781 0.136 1 811 79 79 SER CB C 63.889 0.069 1 812 79 79 SER N N 114.372 0.128 1 813 80 80 LEU H H 7.210 0.014 1 814 80 80 LEU HA H 4.456 0.024 1 815 80 80 LEU HB2 H 1.760 0.016 2 816 80 80 LEU HB3 H 1.305 0.016 2 817 80 80 LEU HD1 H 0.700 0.016 2 818 80 80 LEU HD2 H 0.784 0.012 2 819 80 80 LEU HG H 2.119 0.015 1 820 80 80 LEU CA C 51.503 5.269 1 821 80 80 LEU CB C 41.153 0.143 1 822 80 80 LEU CD1 C 26.680 0.117 2 823 80 80 LEU CD2 C 22.154 0.096 2 824 80 80 LEU CG C 25.757 0.046 1 825 80 80 LEU N N 121.108 0.134 1 826 81 81 PRO HA H 4.130 0.04 1 827 81 81 PRO HB2 H 1.831 0.026 2 828 81 81 PRO HD2 H 3.579 0.015 2 829 81 81 PRO HD3 H 3.886 0.006 2 830 81 81 PRO HG2 H 1.915 0.014 2 831 81 81 PRO CB C 30.709 0.2 1 832 82 82 ASN H H 8.034 0.008 1 833 82 82 ASN HA H 3.480 0.044 1 834 82 82 ASN HB2 H 2.635 0.023 2 835 82 82 ASN HB3 H 2.721 0.010 2 836 82 82 ASN HD21 H 6.924 0.003 2 837 82 82 ASN HD22 H 7.624 0.008 2 838 82 82 ASN C C 177.518 0.2 1 839 82 82 ASN CA C 56.281 0.244 1 840 82 82 ASN CB C 38.094 0.150 1 841 82 82 ASN CG C 176.010 0.015 1 842 82 82 ASN N N 121.119 0.114 1 843 82 82 ASN ND2 N 112.410 0.179 1 844 83 83 SER H H 8.397 0.010 1 845 83 83 SER HA H 4.353 0.078 1 846 83 83 SER HB2 H 3.993 0.020 2 847 83 83 SER HB3 H 3.720 0.023 2 848 83 83 SER C C 176.021 0.2 1 849 83 83 SER CA C 60.039 0.136 1 850 83 83 SER CB C 62.167 0.232 1 851 83 83 SER N N 114.449 0.229 1 852 84 84 MET H H 7.991 0.005 1 853 84 84 MET HA H 4.833 0.011 1 854 84 84 MET HB2 H 2.135 0.012 2 855 84 84 MET HB3 H 2.304 0.017 2 856 84 84 MET HE H 2.199 0.007 1 857 84 84 MET HG2 H 2.544 0.023 2 858 84 84 MET HG3 H 2.630 0.014 2 859 84 84 MET C C 176.002 0.2 1 860 84 84 MET CA C 54.814 0.106 1 861 84 84 MET CB C 34.356 0.081 1 862 84 84 MET CE C 16.181 0.013 1 863 84 84 MET CG C 32.491 0.037 1 864 84 84 MET N N 118.921 0.050 1 865 85 85 HIS H H 7.778 0.016 1 866 85 85 HIS HA H 4.122 0.022 1 867 85 85 HIS HB2 H 3.276 0.025 2 868 85 85 HIS HB3 H 3.346 0.009 2 869 85 85 HIS HD2 H 7.043 0.015 1 870 85 85 HIS HE1 H 7.793 0.04 1 871 85 85 HIS C C 177.048 0.2 1 872 85 85 HIS CA C 60.737 0.109 1 873 85 85 HIS CB C 30.048 0.073 1 874 85 85 HIS CD2 C 120.372 0.2 1 875 85 85 HIS N N 120.937 0.059 1 876 86 86 ASP H H 8.600 0.006 1 877 86 86 ASP HA H 4.375 0.018 1 878 86 86 ASP HB2 H 2.614 0.017 2 879 86 86 ASP C C 178.853 0.2 1 880 86 86 ASP CA C 57.877 0.104 1 881 86 86 ASP CB C 39.983 0.056 1 882 86 86 ASP N N 119.730 0.081 1 883 87 87 ILE H H 7.901 0.007 1 884 87 87 ILE HA H 3.625 0.009 1 885 87 87 ILE HB H 1.518 0.013 1 886 87 87 ILE HD1 H 0.422 0.011 1 887 87 87 ILE HG12 H 1.417 0.013 2 888 87 87 ILE HG13 H 0.333 0.010 2 889 87 87 ILE HG2 H 0.693 0.011 1 890 87 87 ILE C C 178.639 0.2 1 891 87 87 ILE CA C 64.403 0.056 1 892 87 87 ILE CB C 39.561 0.072 1 893 87 87 ILE CD1 C 13.815 0.083 1 894 87 87 ILE CG1 C 29.559 0.090 1 895 87 87 ILE CG2 C 17.651 0.088 1 896 87 87 ILE N N 122.091 0.128 1 897 88 88 ALA H H 8.644 0.022 1 898 88 88 ALA HA H 3.840 0.011 1 899 88 88 ALA HB H 1.294 0.012 1 900 88 88 ALA C C 177.401 0.2 1 901 88 88 ALA CA C 54.915 0.054 1 902 88 88 ALA CB C 18.840 0.106 1 903 88 88 ALA N N 121.311 0.024 1 904 89 89 MET H H 8.232 0.038 1 905 89 89 MET HA H 4.159 0.001 1 906 89 89 MET HB2 H 2.057 0.005 2 907 89 89 MET HE H 1.825 0.006 1 908 89 89 MET HG2 H 0.920 0.04 2 909 89 89 MET CA C 56.250 0.131 1 910 89 89 MET CB C 30.852 0.227 1 911 89 89 MET CE C 16.514 0.088 1 912 89 89 MET N N 119.511 0.220 1 913 90 90 HIS H H 8.509 0.014 1 914 90 90 HIS HA H 4.611 0.010 1 915 90 90 HIS HB2 H 3.060 0.016 2 916 90 90 HIS HB3 H 3.106 0.007 2 917 90 90 HIS HD2 H 6.681 0.055 1 918 90 90 HIS HE1 H 7.510 0.04 1 919 90 90 HIS CA C 55.761 0.075 1 920 90 90 HIS CB C 31.325 0.091 1 921 90 90 HIS N N 123.359 0.157 1 922 91 91 MET H H 8.244 0.003 1 923 91 91 MET HA H 4.678 0.007 1 924 91 91 MET HB2 H 2.813 0.021 2 925 91 91 MET HE H 2.028 0.027 1 926 91 91 MET C C 175.863 0.2 1 927 91 91 MET CA C 53.354 0.181 1 928 91 91 MET CB C 39.021 0.060 1 929 91 91 MET CE C 16.807 0.041 1 930 91 91 MET N N 122.645 0.042 1 931 92 92 GLY H H 8.361 0.006 1 932 92 92 GLY HA2 H 3.887 0.015 2 933 92 92 GLY C C 174.267 0.2 1 934 92 92 GLY CA C 45.499 0.179 1 935 92 92 GLY N N 108.851 0.081 1 936 93 93 LYS H H 7.995 0.003 1 937 93 93 LYS HA H 4.268 0.013 1 938 93 93 LYS HB2 H 1.687 0.025 2 939 93 93 LYS HE2 H 2.938 0.003 2 940 93 93 LYS HG2 H 1.405 0.04 2 941 93 93 LYS CA C 56.204 0.171 1 942 93 93 LYS CB C 33.142 0.074 1 943 93 93 LYS N N 120.704 0.169 1 944 94 94 ARG H H 8.200 0.019 1 945 94 94 ARG HA H 4.333 0.018 1 946 94 94 ARG HB2 H 1.574 0.006 2 947 94 94 ARG CA C 55.003 0.141 1 948 94 94 ARG CB C 29.937 0.041 1 949 94 94 ARG N N 123.774 0.141 1 950 95 95 CYS H H 7.508 0.020 1 951 95 95 CYS HA H 5.286 0.009 1 952 95 95 CYS HB2 H 3.008 0.018 2 953 95 95 CYS HB3 H 3.145 0.015 2 954 95 95 CYS C C 174.498 0.2 1 955 95 95 CYS CA C 52.848 0.095 1 956 95 95 CYS CB C 40.917 0.281 1 957 95 95 CYS N N 120.899 0.050 1 958 96 96 LEU H H 7.637 0.009 1 959 96 96 LEU HA H 4.127 0.012 1 960 96 96 LEU HB2 H 1.057 0.021 2 961 96 96 LEU HB3 H 0.594 0.021 2 962 96 96 LEU HD1 H 0.623 0.010 2 963 96 96 LEU HD2 H 0.779 0.013 2 964 96 96 LEU HG H 1.388 0.040 1 965 96 96 LEU CA C 56.203 0.095 1 966 96 96 LEU CB C 43.353 0.098 1 967 96 96 LEU CD1 C 23.053 0.081 2 968 96 96 LEU CD2 C 25.505 0.065 2 969 96 96 LEU CG C 26.853 0.087 1 970 96 96 LEU N N 118.906 0.049 1 971 97 97 TYR H H 7.316 0.010 1 972 97 97 TYR HA H 4.778 0.011 1 973 97 97 TYR HB2 H 2.690 0.023 2 974 97 97 TYR HB3 H 2.745 0.022 2 975 97 97 TYR HD1 H 7.035 0.011 3 976 97 97 TYR HE1 H 6.712 0.009 3 977 97 97 TYR C C 176.373 0.2 1 978 97 97 TYR CA C 53.949 0.190 1 979 97 97 TYR CB C 37.808 0.156 1 980 97 97 TYR CD1 C 133.700 0.002 3 981 97 97 TYR CE1 C 117.785 0.2 3 982 97 97 TYR N N 114.601 0.097 1 983 98 98 PRO HB2 H 1.375 0.007 2 984 98 98 PRO HB3 H 2.061 0.011 2 985 98 98 PRO HD2 H 3.289 0.005 2 986 98 98 PRO HD3 H 3.366 0.016 2 987 98 98 PRO HG2 H 1.650 0.006 2 988 98 98 PRO HG3 H 1.838 0.014 2 989 98 98 PRO CB C 32.900 0.2 1 990 98 98 PRO CD C 49.897 0.021 1 991 98 98 PRO CG C 27.431 0.036 1 992 99 99 GLU HA H 4.265 0.011 1 993 99 99 GLU HB2 H 1.776 0.019 2 994 99 99 GLU HB3 H 1.400 0.015 2 995 99 99 GLU HG2 H 1.824 0.011 2 996 99 99 GLU C C 174.701 0.2 1 997 99 99 GLU CA C 53.665 0.090 1 998 99 99 GLU CB C 32.840 0.086 1 999 99 99 GLU CG C 35.818 0.080 1 1000 100 100 GLY H H 8.201 0.001 1 1001 100 100 GLY HA2 H 4.153 0.006 2 1002 100 100 GLY HA3 H 3.812 0.012 2 1003 100 100 GLY C C 173.351 0.2 1 1004 100 100 GLY CA C 44.750 0.109 1 1005 100 100 GLY N N 108.154 0.011 1 1006 101 101 GLU H H 9.015 0.004 1 1007 101 101 GLU HA H 4.199 0.013 1 1008 101 101 GLU HB2 H 1.912 0.011 2 1009 101 101 GLU HB3 H 2.121 0.008 2 1010 101 101 GLU HG2 H 2.249 0.014 2 1011 101 101 GLU HG3 H 2.272 0.008 2 1012 101 101 GLU C C 175.450 0.2 1 1013 101 101 GLU CA C 57.288 0.078 1 1014 101 101 GLU CB C 30.502 0.089 1 1015 101 101 GLU CG C 36.334 0.157 1 1016 101 101 GLU N N 118.948 0.027 1 1017 102 102 ASN H H 7.365 0.005 1 1018 102 102 ASN HA H 4.793 0.012 1 1019 102 102 ASN HB2 H 3.122 0.012 2 1020 102 102 ASN HB3 H 2.950 0.010 2 1021 102 102 ASN HD21 H 7.366 0.006 2 1022 102 102 ASN HD22 H 7.847 0.003 2 1023 102 102 ASN C C 175.362 0.2 1 1024 102 102 ASN CA C 51.602 0.072 1 1025 102 102 ASN CB C 40.395 0.101 1 1026 102 102 ASN CG C 176.269 0.010 1 1027 102 102 ASN N N 110.680 0.010 1 1028 102 102 ASN ND2 N 117.599 0.148 1 1029 103 103 LEU H H 8.607 0.008 1 1030 103 103 LEU HA H 3.989 0.019 1 1031 103 103 LEU HB2 H 1.757 0.010 2 1032 103 103 LEU HD1 H 0.787 0.013 2 1033 103 103 LEU HD2 H 1.075 0.011 2 1034 103 103 LEU HG H 1.764 0.005 1 1035 103 103 LEU C C 180.738 0.2 1 1036 103 103 LEU CA C 58.446 0.079 1 1037 103 103 LEU CB C 40.815 0.094 1 1038 103 103 LEU CD1 C 22.215 0.080 2 1039 103 103 LEU CD2 C 25.886 0.069 2 1040 103 103 LEU CG C 26.834 0.068 1 1041 103 103 LEU N N 117.968 0.040 1 1042 104 104 CYS H H 8.183 0.003 1 1043 104 104 CYS HA H 4.312 0.009 1 1044 104 104 CYS HB2 H 2.383 0.013 2 1045 104 104 CYS HB3 H 3.842 0.014 2 1046 104 104 CYS C C 175.329 0.2 1 1047 104 104 CYS CA C 61.040 0.077 1 1048 104 104 CYS CB C 42.294 0.110 1 1049 104 104 CYS N N 117.134 0.047 1 1050 105 105 GLU H H 8.322 0.006 1 1051 105 105 GLU HA H 4.127 0.010 1 1052 105 105 GLU HB2 H 1.909 0.018 2 1053 105 105 GLU HB3 H 2.232 0.006 2 1054 105 105 GLU HG2 H 2.476 0.016 2 1055 105 105 GLU HG3 H 2.553 0.019 2 1056 105 105 GLU C C 179.570 0.2 1 1057 105 105 GLU CA C 59.479 0.092 1 1058 105 105 GLU CB C 30.078 0.091 1 1059 105 105 GLU CG C 35.277 0.041 1 1060 105 105 GLU N N 120.085 0.056 1 1061 106 106 LYS H H 8.047 0.007 1 1062 106 106 LYS HA H 4.095 0.017 1 1063 106 106 LYS HB2 H 1.650 0.008 2 1064 106 106 LYS HD2 H 1.251 0.015 2 1065 106 106 LYS HE2 H 2.581 0.013 2 1066 106 106 LYS HG2 H 0.680 0.012 2 1067 106 106 LYS HG3 H 1.232 0.008 2 1068 106 106 LYS C C 177.594 0.2 1 1069 106 106 LYS CA C 60.207 0.083 1 1070 106 106 LYS CB C 33.548 0.083 1 1071 106 106 LYS CE C 41.683 0.040 1 1072 106 106 LYS CG C 26.726 0.140 1 1073 106 106 LYS N N 118.481 0.058 1 1074 107 107 ALA H H 7.840 0.006 1 1075 107 107 ALA HA H 4.321 0.009 1 1076 107 107 ALA HB H 1.818 0.009 1 1077 107 107 ALA C C 179.181 0.2 1 1078 107 107 ALA CA C 55.769 0.049 1 1079 107 107 ALA CB C 18.716 0.126 1 1080 107 107 ALA N N 120.777 0.076 1 1081 108 108 PHE H H 8.144 0.005 1 1082 108 108 PHE HA H 4.625 0.014 1 1083 108 108 PHE HB2 H 3.281 0.017 2 1084 108 108 PHE HB3 H 2.924 0.012 2 1085 108 108 PHE HD1 H 7.118 0.013 3 1086 108 108 PHE HE1 H 7.345 0.006 3 1087 108 108 PHE HZ H 7.108 0.004 1 1088 108 108 PHE C C 175.630 0.2 1 1089 108 108 PHE CA C 60.838 0.082 1 1090 108 108 PHE CB C 39.290 0.126 1 1091 108 108 PHE N N 117.989 0.051 1 1092 109 109 TRP H H 8.754 0.004 1 1093 109 109 TRP HA H 3.554 0.016 1 1094 109 109 TRP HB2 H 3.787 0.015 2 1095 109 109 TRP HB3 H 3.636 0.025 2 1096 109 109 TRP HD1 H 7.390 0.013 1 1097 109 109 TRP HE1 H 10.403 0.002 1 1098 109 109 TRP HE3 H 7.026 0.013 1 1099 109 109 TRP HH2 H 7.188 0.015 1 1100 109 109 TRP HZ2 H 7.476 0.008 1 1101 109 109 TRP HZ3 H 6.503 0.012 1 1102 109 109 TRP C C 179.748 0.2 1 1103 109 109 TRP CA C 62.557 0.120 1 1104 109 109 TRP CB C 29.906 0.127 1 1105 109 109 TRP CD1 C 108.450 0.2 1 1106 109 109 TRP CH2 C 125.225 0.005 1 1107 109 109 TRP CZ2 C 115.580 0.011 1 1108 109 109 TRP CZ3 C 131.788 0.2 1 1109 109 109 TRP N N 120.115 0.040 1 1110 109 109 TRP NE1 N 130.791 0.003 1 1111 110 110 LEU H H 7.661 0.012 1 1112 110 110 LEU HA H 3.399 0.009 1 1113 110 110 LEU HB2 H 0.188 0.014 2 1114 110 110 LEU HB3 H 1.709 0.014 2 1115 110 110 LEU HD1 H 0.855 0.009 2 1116 110 110 LEU HD2 H 0.724 0.013 2 1117 110 110 LEU HG H 1.394 0.011 1 1118 110 110 LEU C C 175.768 0.2 1 1119 110 110 LEU CA C 58.413 0.101 1 1120 110 110 LEU CB C 41.350 0.085 1 1121 110 110 LEU CD1 C 24.158 0.055 2 1122 110 110 LEU CD2 C 26.294 0.161 2 1123 110 110 LEU CG C 27.056 0.112 1 1124 110 110 LEU N N 118.514 0.035 1 1125 111 111 HIS H H 7.416 0.017 1 1126 111 111 HIS HA H 4.071 0.018 1 1127 111 111 HIS HB2 H 3.183 0.021 2 1128 111 111 HIS HB3 H 2.904 0.011 2 1129 111 111 HIS HD2 H 7.263 0.019 1 1130 111 111 HIS HE1 H 8.426 0.012 1 1131 111 111 HIS C C 177.534 0.2 1 1132 111 111 HIS CA C 61.355 0.116 1 1133 111 111 HIS CB C 31.241 0.215 1 1134 111 111 HIS N N 116.403 0.037 1 1135 112 112 LYS H H 8.613 0.004 1 1136 112 112 LYS HA H 3.471 0.012 1 1137 112 112 LYS HB2 H 1.224 0.010 2 1138 112 112 LYS HB3 H 0.882 0.009 2 1139 112 112 LYS HD2 H 1.439 0.019 2 1140 112 112 LYS HD3 H 1.323 0.009 2 1141 112 112 LYS HE2 H 2.608 0.011 2 1142 112 112 LYS HG2 H 0.885 0.012 2 1143 112 112 LYS C C 176.512 0.2 1 1144 112 112 LYS CA C 60.100 0.196 1 1145 112 112 LYS CB C 31.697 0.079 1 1146 112 112 LYS CD C 29.894 0.148 1 1147 112 112 LYS CE C 41.584 0.076 1 1148 112 112 LYS CG C 24.702 0.059 1 1149 112 112 LYS N N 117.258 0.059 1 1150 113 113 CYS H H 7.526 0.005 1 1151 113 113 CYS HA H 3.650 0.013 1 1152 113 113 CYS HB2 H 1.677 0.012 2 1153 113 113 CYS HB3 H 2.531 0.012 2 1154 113 113 CYS C C 178.081 0.2 1 1155 113 113 CYS CA C 60.855 0.140 1 1156 113 113 CYS CB C 39.253 0.080 1 1157 113 113 CYS N N 119.692 0.026 1 1158 114 114 TRP H H 8.885 0.012 1 1159 114 114 TRP HA H 4.451 0.012 1 1160 114 114 TRP HB2 H 3.530 0.011 2 1161 114 114 TRP HD1 H 7.070 0.005 1 1162 114 114 TRP HE1 H 10.145 0.005 1 1163 114 114 TRP HE3 H 7.220 0.005 1 1164 114 114 TRP HH2 H 6.965 0.002 1 1165 114 114 TRP HZ2 H 7.099 0.013 1 1166 114 114 TRP HZ3 H 6.198 0.007 1 1167 114 114 TRP C C 177.401 0.2 1 1168 114 114 TRP CA C 58.387 0.210 1 1169 114 114 TRP CB C 29.331 0.086 1 1170 114 114 TRP N N 123.389 0.019 1 1171 114 114 TRP NE1 N 129.848 0.064 1 1172 115 115 LYS H H 8.268 0.010 1 1173 115 115 LYS HA H 3.477 0.011 1 1174 115 115 LYS HB2 H 1.189 0.018 2 1175 115 115 LYS HB3 H 0.318 0.013 2 1176 115 115 LYS HD2 H 0.522 0.020 2 1177 115 115 LYS HD3 H 1.084 0.022 2 1178 115 115 LYS HE2 H 2.371 0.015 2 1179 115 115 LYS HE3 H 2.611 0.011 2 1180 115 115 LYS HG2 H 0.767 0.016 2 1181 115 115 LYS C C 178.157 0.2 1 1182 115 115 LYS CA C 59.488 0.100 1 1183 115 115 LYS CB C 32.918 0.113 1 1184 115 115 LYS CD C 29.619 0.071 1 1185 115 115 LYS CE C 44.617 0.187 1 1186 115 115 LYS CG C 25.753 0.091 1 1187 115 115 LYS N N 119.815 0.131 1 1188 116 116 GLN H H 7.848 0.003 1 1189 116 116 GLN HA H 3.903 0.009 1 1190 116 116 GLN HB2 H 2.023 0.010 2 1191 116 116 GLN HB3 H 1.859 0.007 2 1192 116 116 GLN HE21 H 6.707 0.003 2 1193 116 116 GLN HE22 H 6.988 0.004 2 1194 116 116 GLN HG2 H 2.017 0.011 2 1195 116 116 GLN HG3 H 2.518 0.010 2 1196 116 116 GLN C C 178.322 0.2 1 1197 116 116 GLN CA C 58.170 0.087 1 1198 116 116 GLN CB C 29.127 0.039 1 1199 116 116 GLN CD C 180.451 0.020 1 1200 116 116 GLN CG C 35.550 0.081 1 1201 116 116 GLN N N 113.106 0.034 1 1202 116 116 GLN NE2 N 110.500 0.150 1 1203 117 117 ALA H H 8.108 0.004 1 1204 117 117 ALA HA H 4.130 0.012 1 1205 117 117 ALA HB H 1.640 0.013 1 1206 117 117 ALA C C 179.345 0.2 1 1207 117 117 ALA CA C 54.509 0.107 1 1208 117 117 ALA CB C 19.795 0.088 1 1209 117 117 ALA N N 122.051 0.027 1 1210 118 118 ASP H H 7.897 0.018 1 1211 118 118 ASP HA H 4.878 0.014 1 1212 118 118 ASP HB2 H 3.263 0.018 2 1213 118 118 ASP HB3 H 2.525 0.025 2 1214 118 118 ASP CA C 51.805 0.116 1 1215 118 118 ASP CB C 40.842 0.202 1 1216 118 118 ASP N N 111.892 0.017 1 1217 119 119 PRO HA H 4.563 0.010 1 1218 119 119 PRO HB2 H 1.921 0.014 2 1219 119 119 PRO HB3 H 2.439 0.014 2 1220 119 119 PRO HD2 H 3.603 0.008 2 1221 119 119 PRO HD3 H 3.813 0.012 2 1222 119 119 PRO HG2 H 2.171 0.009 2 1223 119 119 PRO HG3 H 1.940 0.012 2 1224 119 119 PRO C C 178.017 0.2 1 1225 119 119 PRO CA C 64.135 0.075 1 1226 119 119 PRO CB C 31.747 0.107 1 1227 119 119 PRO CD C 49.853 0.054 1 1228 119 119 PRO CG C 27.118 0.078 1 1229 120 120 LYS H H 7.476 0.006 1 1230 120 120 LYS HA H 3.976 0.011 1 1231 120 120 LYS HB2 H 1.486 0.018 2 1232 120 120 LYS HD2 H 0.104 0.021 2 1233 120 120 LYS HD3 H 1.120 0.015 2 1234 120 120 LYS HE2 H 2.721 0.015 2 1235 120 120 LYS HG2 H 1.014 0.014 2 1236 120 120 LYS HG3 H 1.204 0.006 2 1237 120 120 LYS C C 177.327 0.2 1 1238 120 120 LYS CA C 58.293 0.084 1 1239 120 120 LYS CB C 32.471 0.116 1 1240 120 120 LYS CD C 24.527 0.060 1 1241 120 120 LYS CE C 41.772 0.186 1 1242 120 120 LYS CG C 25.616 0.099 1 1243 120 120 LYS N N 115.508 0.050 1 1244 121 121 HIS H H 7.190 0.004 1 1245 121 121 HIS HA H 4.767 0.012 1 1246 121 121 HIS HB2 H 3.393 0.012 2 1247 121 121 HIS HB3 H 2.672 0.013 2 1248 121 121 HIS HD2 H 7.071 0.001 1 1249 121 121 HIS HE1 H 7.522 0.015 1 1250 121 121 HIS C C 175.766 0.2 1 1251 121 121 HIS CA C 57.659 0.115 1 1252 121 121 HIS CB C 29.218 0.077 1 1253 121 121 HIS N N 112.469 0.089 1 1254 122 122 TYR H H 8.305 0.011 1 1255 122 122 TYR HA H 3.835 0.043 1 1256 122 122 TYR HB2 H 3.029 0.027 2 1257 122 122 TYR HB3 H 3.222 0.011 2 1258 122 122 TYR HD1 H 7.049 0.011 3 1259 122 122 TYR HE1 H 7.247 0.010 3 1260 122 122 TYR CA C 62.286 0.076 1 1261 122 122 TYR CB C 39.133 0.088 1 1262 122 122 TYR N N 124.444 0.091 1 1263 123 123 PHE HA H 4.385 0.007 1 1264 123 123 PHE HB2 H 2.769 0.008 2 1265 123 123 PHE HD1 H 7.530 0.006 3 1266 123 123 PHE HE1 H 7.036 0.011 3 1267 123 123 PHE HZ H 6.750 0.018 1 1268 123 123 PHE C C 174.936 0.2 1 1269 123 123 PHE CA C 57.765 0.069 1 1270 123 123 PHE CB C 38.865 0.202 1 1271 123 123 PHE CD1 C 136.293 0.2 3 1272 123 123 PHE CE1 C 131.084 0.023 3 1273 123 123 PHE CZ C 136.963 0.007 1 1274 124 124 LEU H H 7.928 0.005 1 1275 124 124 LEU HA H 4.292 0.027 1 1276 124 124 LEU HB2 H 1.545 0.016 2 1277 124 124 LEU HD1 H 0.812 0.012 2 1278 124 124 LEU HD2 H 0.869 0.009 2 1279 124 124 LEU HG H 1.550 0.020 1 1280 124 124 LEU C C 175.872 0.2 1 1281 124 124 LEU CA C 55.103 0.192 1 1282 124 124 LEU CB C 42.364 0.106 1 1283 124 124 LEU CD1 C 23.480 0.040 2 1284 124 124 LEU CD2 C 25.059 0.086 2 1285 124 124 LEU CG C 27.072 0.128 1 1286 124 124 LEU N N 120.726 0.134 1 1287 125 125 VAL H H 7.534 0.008 1 1288 125 125 VAL HA H 3.544 0.002 1 1289 125 125 VAL HB H 2.207 0.006 1 1290 125 125 VAL HG1 H 0.923 0.003 2 1291 125 125 VAL HG2 H 0.975 0.005 2 1292 125 125 VAL CA C 63.235 0.172 1 1293 125 125 VAL CB C 32.068 0.566 1 1294 125 125 VAL CG1 C 19.342 0.054 2 1295 125 125 VAL CG2 C 20.669 0.040 2 1296 125 125 VAL N N 124.772 0.076 1 stop_ save_