data_36086 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the major fish allergen parvalbumin Sco j 1 derived from the Pacific mackerel ; _BMRB_accession_number 36086 _BMRB_flat_file_name bmr36086.str _Entry_type original _Submission_date 2017-05-22 _Accession_date 2017-08-30 _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 Kumeta H. . . 2 Nakayama H. . . 3 Ogura K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 632 "13C chemical shifts" 458 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-12-26 original BMRB . stop_ _Original_release_date 2017-08-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the major fish allergen parvalbumin Sco j 1 derived from the Pacific mackerel ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29215073 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumeta H. . . 2 Nakayama H. . . 3 Ogura K. . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 7 _Journal_issue 1 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17160 _Page_last 17160 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Parvalbumin beta' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_CA_1 $entity_CA entity_CA_2 $entity_CA stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Parvalbumin beta' _Molecular_mass 11973.583 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GPLGSMAFASVLKDAEVTAA LDGCKAAGSFDHKKFFKACG LSGKSTDEVKKAFAIIDQDK SGFIEEEELKLFLQNFKAGA RALSDAETKAFLKAGDSDGD GKIGIDEFAAMIKG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . PRO 3 . LEU 4 . GLY 5 0 SER 6 1 MET 7 2 ALA 8 3 PHE 9 4 ALA 10 5 SER 11 6 VAL 12 7 LEU 13 8 LYS 14 9 ASP 15 10 ALA 16 11 GLU 17 12 VAL 18 13 THR 19 14 ALA 20 15 ALA 21 16 LEU 22 17 ASP 23 18 GLY 24 19 CYS 25 20 LYS 26 21 ALA 27 22 ALA 28 23 GLY 29 24 SER 30 25 PHE 31 26 ASP 32 27 HIS 33 28 LYS 34 29 LYS 35 30 PHE 36 31 PHE 37 32 LYS 38 33 ALA 39 34 CYS 40 35 GLY 41 36 LEU 42 37 SER 43 38 GLY 44 39 LYS 45 40 SER 46 41 THR 47 42 ASP 48 43 GLU 49 44 VAL 50 45 LYS 51 46 LYS 52 47 ALA 53 48 PHE 54 49 ALA 55 50 ILE 56 51 ILE 57 52 ASP 58 53 GLN 59 54 ASP 60 55 LYS 61 56 SER 62 57 GLY 63 58 PHE 64 59 ILE 65 60 GLU 66 61 GLU 67 62 GLU 68 63 GLU 69 64 LEU 70 65 LYS 71 66 LEU 72 67 PHE 73 68 LEU 74 69 GLN 75 70 ASN 76 71 PHE 77 72 LYS 78 73 ALA 79 74 GLY 80 75 ALA 81 76 ARG 82 77 ALA 83 78 LEU 84 79 SER 85 80 ASP 86 81 ALA 87 82 GLU 88 83 THR 89 84 LYS 90 85 ALA 91 86 PHE 92 87 LEU 93 88 LYS 94 89 ALA 95 90 GLY 96 91 ASP 97 92 SER 98 93 ASP 99 94 GLY 100 95 ASP 101 96 GLY 102 97 LYS 103 98 ILE 104 99 GLY 105 100 ILE 106 101 ASP 107 102 GLU 108 103 PHE 109 104 ALA 110 105 ALA 111 106 MET 112 107 ILE 113 108 LYS 114 109 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? 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 $entity_1 'Chub mackerel' 13676 Eukaryota Metazoa Scomber japonicus 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] Sco j 1, 7 % [U-2H] D2O, 20 mM MES, 150 mM sodium chloride, 10 mM CaCl2, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' CaCl2 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 8.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS+ _Version 3.80F1 loop_ _Vendor _Address _Electronic_address 'Shen, Delaglio, Cornilescu, Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_6 _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AvanceIII HD' _Field_strength 800 _Details migi save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details libra save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 _Details scorpio 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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_3D_HCCH-TOCSY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 3D HCCH-TOCSY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_HbCbCgCdHd_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdHd' _Sample_label $sample_1 save_ save_2D_HbCbCgCdCeHe_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HbCbCgCdCeHe' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_aromatic_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY aromatic' _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' 180 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D HN(CO)CA' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HN(CA)HA' '3D 1H-15N NOESY' '3D 3D HCCH-TOCSY aliphatic' '3D 1H-13C NOESY aliphatic' '2D HbCbCgCdHd' '2D HbCbCgCdCeHe' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 0 5 SER H H 8.256 . . 2 0 5 SER HA H 4.466 . . 3 0 5 SER HB2 H 3.877 . . 4 0 5 SER HB3 H 3.877 . . 5 0 5 SER C C 174.885 . . 6 0 5 SER CA C 58.789 . . 7 0 5 SER CB C 63.869 . . 8 0 5 SER N N 115.628 . . 9 1 6 MET H H 8.345 . . 10 1 6 MET HA H 4.584 . . 11 1 6 MET HB2 H 2.054 . . 12 1 6 MET HB3 H 2.220 . . 13 1 6 MET HG2 H 2.549 . . 14 1 6 MET HG3 H 2.648 . . 15 1 6 MET HE H 2.063 . . 16 1 6 MET C C 177.382 . . 17 1 6 MET CA C 55.463 . . 18 1 6 MET CB C 32.276 . . 19 1 6 MET CG C 32.287 . . 20 1 6 MET CE C 17.085 . . 21 1 6 MET N N 121.640 . . 22 2 7 ALA H H 8.411 . . 23 2 7 ALA HA H 4.102 . . 24 2 7 ALA HB H 1.272 . . 25 2 7 ALA C C 178.993 . . 26 2 7 ALA CA C 54.459 . . 27 2 7 ALA CB C 19.153 . . 28 2 7 ALA N N 125.025 . . 29 3 8 PHE H H 8.601 . . 30 3 8 PHE HA H 4.359 . . 31 3 8 PHE HB2 H 2.999 . . 32 3 8 PHE HB3 H 3.269 . . 33 3 8 PHE HD1 H 6.951 . . 34 3 8 PHE HD2 H 6.951 . . 35 3 8 PHE HE1 H 6.735 . . 36 3 8 PHE HE2 H 6.735 . . 37 3 8 PHE HZ H 6.956 . . 38 3 8 PHE C C 176.988 . . 39 3 8 PHE CA C 60.086 . . 40 3 8 PHE CB C 38.765 . . 41 3 8 PHE CD1 C 131.440 . . 42 3 8 PHE CE1 C 130.347 . . 43 3 8 PHE CZ C 128.250 . . 44 3 8 PHE N N 115.656 . . 45 4 9 ALA H H 7.839 . . 46 4 9 ALA HA H 4.481 . . 47 4 9 ALA HB H 1.593 . . 48 4 9 ALA C C 178.270 . . 49 4 9 ALA CA C 54.798 . . 50 4 9 ALA CB C 18.800 . . 51 4 9 ALA N N 123.211 . . 52 5 10 SER H H 8.171 . . 53 5 10 SER HA H 4.513 . . 54 5 10 SER HB2 H 3.988 . . 55 5 10 SER HB3 H 4.043 . . 56 5 10 SER C C 174.327 . . 57 5 10 SER CA C 59.564 . . 58 5 10 SER CB C 63.530 . . 59 5 10 SER N N 110.314 . . 60 6 11 VAL H H 7.882 . . 61 6 11 VAL HA H 4.288 . . 62 6 11 VAL HB H 2.199 . . 63 6 11 VAL HG1 H 0.987 . . 64 6 11 VAL HG2 H 1.090 . . 65 6 11 VAL C C 174.605 . . 66 6 11 VAL CA C 63.560 . . 67 6 11 VAL CB C 34.974 . . 68 6 11 VAL CG1 C 21.211 . . 69 6 11 VAL CG2 C 21.242 . . 70 6 11 VAL N N 119.433 . . 71 7 12 LEU H H 8.053 . . 72 7 12 LEU HA H 4.910 . . 73 7 12 LEU HB2 H 1.642 . . 74 7 12 LEU HB3 H 1.642 . . 75 7 12 LEU HG H 1.846 . . 76 7 12 LEU HD1 H 0.875 . . 77 7 12 LEU HD2 H 0.966 . . 78 7 12 LEU C C 176.321 . . 79 7 12 LEU CA C 52.631 . . 80 7 12 LEU CB C 44.465 . . 81 7 12 LEU CG C 27.202 . . 82 7 12 LEU CD1 C 26.667 . . 83 7 12 LEU CD2 C 21.783 . . 84 7 12 LEU N N 117.707 . . 85 8 13 LYS H H 9.217 . . 86 8 13 LYS HA H 4.497 . . 87 8 13 LYS HB2 H 1.801 . . 88 8 13 LYS HB3 H 2.011 . . 89 8 13 LYS HG2 H 1.518 . . 90 8 13 LYS HG3 H 1.634 . . 91 8 13 LYS HD2 H 1.727 . . 92 8 13 LYS HD3 H 1.727 . . 93 8 13 LYS HE2 H 3.054 . . 94 8 13 LYS HE3 H 3.054 . . 95 8 13 LYS C C 178.074 . . 96 8 13 LYS CA C 55.687 . . 97 8 13 LYS CB C 33.177 . . 98 8 13 LYS CG C 25.353 . . 99 8 13 LYS CD C 29.151 . . 100 8 13 LYS CE C 42.352 . . 101 8 13 LYS N N 121.662 . . 102 9 14 ASP H H 8.954 . . 103 9 14 ASP HA H 4.360 . . 104 9 14 ASP HB2 H 2.719 . . 105 9 14 ASP HB3 H 2.792 . . 106 9 14 ASP C C 178.571 . . 107 9 14 ASP CA C 58.218 . . 108 9 14 ASP CB C 41.237 . . 109 9 14 ASP N N 126.511 . . 110 10 15 ALA H H 9.095 . . 111 10 15 ALA HA H 4.134 . . 112 10 15 ALA HB H 1.472 . . 113 10 15 ALA C C 180.828 . . 114 10 15 ALA CA C 55.408 . . 115 10 15 ALA CB C 18.691 . . 116 10 15 ALA N N 119.886 . . 117 11 16 GLU H H 7.098 . . 118 11 16 GLU HA H 4.115 . . 119 11 16 GLU HB2 H 2.152 . . 120 11 16 GLU HB3 H 2.391 . . 121 11 16 GLU HG2 H 2.322 . . 122 11 16 GLU HG3 H 2.322 . . 123 11 16 GLU C C 177.929 . . 124 11 16 GLU CA C 59.060 . . 125 11 16 GLU CB C 28.297 . . 126 11 16 GLU CG C 37.772 . . 127 11 16 GLU N N 117.797 . . 128 12 17 VAL H H 8.078 . . 129 12 17 VAL HA H 3.226 . . 130 12 17 VAL HB H 2.303 . . 131 12 17 VAL HG1 H 1.153 . . 132 12 17 VAL HG2 H 1.101 . . 133 12 17 VAL C C 177.751 . . 134 12 17 VAL CA C 67.819 . . 135 12 17 VAL CB C 31.925 . . 136 12 17 VAL CG1 C 24.903 . . 137 12 17 VAL CG2 C 22.770 . . 138 12 17 VAL N N 121.035 . . 139 13 18 THR H H 8.600 . . 140 13 18 THR HA H 3.776 . . 141 13 18 THR HB H 4.162 . . 142 13 18 THR HG2 H 1.233 . . 143 13 18 THR C C 175.866 . . 144 13 18 THR CA C 67.329 . . 145 13 18 THR CB C 68.643 . . 146 13 18 THR CG2 C 21.803 . . 147 13 18 THR N N 115.377 . . 148 14 19 ALA H H 7.500 . . 149 14 19 ALA HA H 4.161 . . 150 14 19 ALA HB H 1.480 . . 151 14 19 ALA C C 180.951 . . 152 14 19 ALA CA C 55.243 . . 153 14 19 ALA CB C 17.877 . . 154 14 19 ALA N N 123.321 . . 155 15 20 ALA H H 8.021 . . 156 15 20 ALA HA H 3.714 . . 157 15 20 ALA HB H 0.675 . . 158 15 20 ALA C C 180.553 . . 159 15 20 ALA CA C 54.567 . . 160 15 20 ALA CB C 18.558 . . 161 15 20 ALA N N 122.566 . . 162 16 21 LEU H H 8.404 . . 163 16 21 LEU HA H 4.192 . . 164 16 21 LEU HB2 H 1.549 . . 165 16 21 LEU HB3 H 2.052 . . 166 16 21 LEU HG H 1.845 . . 167 16 21 LEU HD1 H 0.951 . . 168 16 21 LEU HD2 H 1.033 . . 169 16 21 LEU C C 180.546 . . 170 16 21 LEU CA C 57.677 . . 171 16 21 LEU CB C 41.726 . . 172 16 21 LEU CG C 27.634 . . 173 16 21 LEU CD1 C 27.997 . . 174 16 21 LEU CD2 C 24.563 . . 175 16 21 LEU N N 119.763 . . 176 17 22 ASP H H 8.739 . . 177 17 22 ASP HA H 4.449 . . 178 17 22 ASP HB2 H 2.647 . . 179 17 22 ASP HB3 H 2.780 . . 180 17 22 ASP C C 179.163 . . 181 17 22 ASP CA C 57.499 . . 182 17 22 ASP CB C 40.419 . . 183 17 22 ASP N N 121.852 . . 184 18 23 GLY H H 7.751 . . 185 18 23 GLY HA2 H 4.167 . . 186 18 23 GLY HA3 H 3.886 . . 187 18 23 GLY C C 174.471 . . 188 18 23 GLY CA C 46.092 . . 189 18 23 GLY N N 103.984 . . 190 19 24 CYS H H 7.616 . . 191 19 24 CYS HA H 5.709 . . 192 19 24 CYS HB2 H 2.966 . . 193 19 24 CYS HB3 H 3.235 . . 194 19 24 CYS C C 174.682 . . 195 19 24 CYS CA C 55.433 . . 196 19 24 CYS CB C 28.087 . . 197 19 24 CYS N N 113.469 . . 198 20 25 LYS H H 7.254 . . 199 20 25 LYS HA H 4.163 . . 200 20 25 LYS HB2 H 1.908 . . 201 20 25 LYS HB3 H 2.005 . . 202 20 25 LYS HG2 H 1.590 . . 203 20 25 LYS HG3 H 1.590 . . 204 20 25 LYS HD2 H 1.795 . . 205 20 25 LYS HD3 H 1.795 . . 206 20 25 LYS HE2 H 3.053 . . 207 20 25 LYS HE3 H 3.053 . . 208 20 25 LYS C C 177.089 . . 209 20 25 LYS CA C 59.764 . . 210 20 25 LYS CB C 33.020 . . 211 20 25 LYS CG C 24.574 . . 212 20 25 LYS CD C 29.567 . . 213 20 25 LYS CE C 42.088 . . 214 20 25 LYS N N 123.557 . . 215 21 26 ALA H H 8.121 . . 216 21 26 ALA HA H 4.388 . . 217 21 26 ALA HB H 1.371 . . 218 21 26 ALA C C 178.768 . . 219 21 26 ALA CA C 51.523 . . 220 21 26 ALA CB C 19.102 . . 221 21 26 ALA N N 119.845 . . 222 22 27 ALA H H 8.994 . . 223 22 27 ALA HA H 4.042 . . 224 22 27 ALA HB H 1.468 . . 225 22 27 ALA C C 178.480 . . 226 22 27 ALA CA C 54.269 . . 227 22 27 ALA CB C 17.860 . . 228 22 27 ALA N N 127.425 . . 229 23 28 GLY H H 8.291 . . 230 23 28 GLY HA2 H 4.335 . . 231 23 28 GLY HA3 H 3.670 . . 232 23 28 GLY C C 175.272 . . 233 23 28 GLY CA C 46.191 . . 234 23 28 GLY N N 111.805 . . 235 24 29 SER H H 7.774 . . 236 24 29 SER HA H 4.437 . . 237 24 29 SER HB2 H 3.689 . . 238 24 29 SER HB3 H 4.183 . . 239 24 29 SER HG H 6.103 . . 240 24 29 SER C C 175.476 . . 241 24 29 SER CA C 59.312 . . 242 24 29 SER CB C 65.163 . . 243 24 29 SER N N 113.187 . . 244 25 30 PHE H H 9.137 . . 245 25 30 PHE HA H 4.079 . . 246 25 30 PHE HB2 H 2.818 . . 247 25 30 PHE HB3 H 2.896 . . 248 25 30 PHE HD1 H 7.245 . . 249 25 30 PHE HD2 H 7.245 . . 250 25 30 PHE HE1 H 6.155 . . 251 25 30 PHE HE2 H 6.155 . . 252 25 30 PHE HZ H 5.853 . . 253 25 30 PHE C C 173.656 . . 254 25 30 PHE CA C 61.008 . . 255 25 30 PHE CB C 39.980 . . 256 25 30 PHE CD1 C 131.848 . . 257 25 30 PHE CE1 C 130.657 . . 258 25 30 PHE CZ C 127.993 . . 259 25 30 PHE N N 124.592 . . 260 26 31 ASP H H 6.876 . . 261 26 31 ASP HA H 4.379 . . 262 26 31 ASP HB2 H 2.404 . . 263 26 31 ASP HB3 H 2.404 . . 264 26 31 ASP C C 176.226 . . 265 26 31 ASP CA C 52.438 . . 266 26 31 ASP CB C 43.358 . . 267 26 31 ASP N N 127.153 . . 268 27 32 HIS H H 8.406 . . 269 27 32 HIS HA H 3.021 . . 270 27 32 HIS HB2 H 1.906 . . 271 27 32 HIS HB3 H 2.207 . . 272 27 32 HIS HE1 H 7.640 . . 273 27 32 HIS C C 174.710 . . 274 27 32 HIS CA C 59.897 . . 275 27 32 HIS CB C 28.904 . . 276 27 32 HIS CE1 C 138.790 . . 277 27 32 HIS N N 125.025 . . 278 28 33 LYS H H 6.752 . . 279 28 33 LYS HA H 3.840 . . 280 28 33 LYS HB2 H 1.573 . . 281 28 33 LYS HB3 H 1.573 . . 282 28 33 LYS HG2 H 0.967 . . 283 28 33 LYS HG3 H 1.130 . . 284 28 33 LYS HD2 H 1.615 . . 285 28 33 LYS HD3 H 1.658 . . 286 28 33 LYS HE2 H 3.010 . . 287 28 33 LYS HE3 H 3.010 . . 288 28 33 LYS C C 180.020 . . 289 28 33 LYS CA C 59.282 . . 290 28 33 LYS CB C 31.324 . . 291 28 33 LYS CG C 24.783 . . 292 28 33 LYS CD C 28.912 . . 293 28 33 LYS CE C 41.797 . . 294 28 33 LYS N N 120.852 . . 295 29 34 LYS H H 7.255 . . 296 29 34 LYS HA H 3.875 . . 297 29 34 LYS HB2 H 1.653 . . 298 29 34 LYS HB3 H 1.732 . . 299 29 34 LYS HG2 H 1.249 . . 300 29 34 LYS HG3 H 1.394 . . 301 29 34 LYS HD2 H 1.603 . . 302 29 34 LYS HD3 H 1.657 . . 303 29 34 LYS HE2 H 2.929 . . 304 29 34 LYS HE3 H 2.929 . . 305 29 34 LYS C C 179.085 . . 306 29 34 LYS CA C 59.092 . . 307 29 34 LYS CB C 32.773 . . 308 29 34 LYS CG C 25.438 . . 309 29 34 LYS CD C 29.506 . . 310 29 34 LYS CE C 42.012 . . 311 29 34 LYS N N 119.030 . . 312 30 35 PHE H H 8.218 . . 313 30 35 PHE HA H 3.955 . . 314 30 35 PHE HB2 H 2.499 . . 315 30 35 PHE HB3 H 2.684 . . 316 30 35 PHE HD1 H 6.905 . . 317 30 35 PHE HD2 H 6.905 . . 318 30 35 PHE HE1 H 6.557 . . 319 30 35 PHE HE2 H 6.557 . . 320 30 35 PHE HZ H 5.708 . . 321 30 35 PHE C C 178.083 . . 322 30 35 PHE CA C 62.199 . . 323 30 35 PHE CB C 40.255 . . 324 30 35 PHE CD1 C 131.560 . . 325 30 35 PHE CE1 C 131.928 . . 326 30 35 PHE CZ C 128.568 . . 327 30 35 PHE N N 120.553 . . 328 31 36 PHE H H 8.957 . . 329 31 36 PHE HA H 4.560 . . 330 31 36 PHE HB2 H 3.212 . . 331 31 36 PHE HB3 H 3.305 . . 332 31 36 PHE HD1 H 7.446 . . 333 31 36 PHE HD2 H 7.446 . . 334 31 36 PHE HE1 H 7.448 . . 335 31 36 PHE HE2 H 7.448 . . 336 31 36 PHE C C 177.897 . . 337 31 36 PHE CA C 60.033 . . 338 31 36 PHE CB C 37.526 . . 339 31 36 PHE CD1 C 131.967 . . 340 31 36 PHE N N 117.780 . . 341 32 37 LYS H H 7.422 . . 342 32 37 LYS HA H 4.317 . . 343 32 37 LYS HB2 H 1.889 . . 344 32 37 LYS HB3 H 1.889 . . 345 32 37 LYS HG2 H 1.428 . . 346 32 37 LYS HG3 H 1.489 . . 347 32 37 LYS HD2 H 1.673 . . 348 32 37 LYS HD3 H 1.673 . . 349 32 37 LYS HE2 H 2.974 . . 350 32 37 LYS HE3 H 2.974 . . 351 32 37 LYS C C 179.457 . . 352 32 37 LYS CA C 58.607 . . 353 32 37 LYS CB C 32.675 . . 354 32 37 LYS CG C 24.887 . . 355 32 37 LYS CD C 29.072 . . 356 32 37 LYS CE C 42.189 . . 357 32 37 LYS N N 118.375 . . 358 33 38 ALA H H 8.298 . . 359 33 38 ALA HA H 4.038 . . 360 33 38 ALA HB H 1.235 . . 361 33 38 ALA C C 178.923 . . 362 33 38 ALA CA C 54.905 . . 363 33 38 ALA CB C 18.296 . . 364 33 38 ALA N N 121.956 . . 365 34 39 CYS H H 8.150 . . 366 34 39 CYS HA H 4.221 . . 367 34 39 CYS HB2 H 1.998 . . 368 34 39 CYS HB3 H 2.689 . . 369 34 39 CYS C C 173.776 . . 370 34 39 CYS CA C 58.444 . . 371 34 39 CYS CB C 27.211 . . 372 34 39 CYS N N 108.149 . . 373 35 40 GLY H H 7.290 . . 374 35 40 GLY HA2 H 4.395 . . 375 35 40 GLY HA3 H 3.984 . . 376 35 40 GLY C C 175.504 . . 377 35 40 GLY CA C 45.653 . . 378 35 40 GLY N N 107.148 . . 379 36 41 LEU H H 8.028 . . 380 36 41 LEU HA H 4.123 . . 381 36 41 LEU HB2 H 1.538 . . 382 36 41 LEU HB3 H 1.802 . . 383 36 41 LEU HG H 1.857 . . 384 36 41 LEU HD1 H 1.130 . . 385 36 41 LEU HD2 H 0.972 . . 386 36 41 LEU C C 177.101 . . 387 36 41 LEU CA C 57.492 . . 388 36 41 LEU CB C 43.242 . . 389 36 41 LEU CG C 27.862 . . 390 36 41 LEU CD1 C 24.554 . . 391 36 41 LEU CD2 C 24.381 . . 392 36 41 LEU N N 122.421 . . 393 37 42 SER H H 7.711 . . 394 37 42 SER HA H 4.073 . . 395 37 42 SER HB2 H 3.812 . . 396 37 42 SER HB3 H 3.859 . . 397 37 42 SER C C 174.880 . . 398 37 42 SER CA C 61.047 . . 399 37 42 SER CB C 63.283 . . 400 37 42 SER N N 110.822 . . 401 38 43 GLY H H 7.717 . . 402 38 43 GLY HA2 H 4.253 . . 403 38 43 GLY HA3 H 3.871 . . 404 38 43 GLY C C 174.935 . . 405 38 43 GLY CA C 44.944 . . 406 38 43 GLY N N 108.755 . . 407 39 44 LYS H H 7.317 . . 408 39 44 LYS HA H 4.520 . . 409 39 44 LYS HB2 H 2.050 . . 410 39 44 LYS HB3 H 2.106 . . 411 39 44 LYS HG2 H 1.358 . . 412 39 44 LYS HG3 H 1.888 . . 413 39 44 LYS HD2 H 1.734 . . 414 39 44 LYS HD3 H 1.780 . . 415 39 44 LYS HE2 H 2.999 . . 416 39 44 LYS HE3 H 3.086 . . 417 39 44 LYS C C 176.065 . . 418 39 44 LYS CA C 54.357 . . 419 39 44 LYS CB C 32.580 . . 420 39 44 LYS CG C 25.295 . . 421 39 44 LYS CD C 27.812 . . 422 39 44 LYS CE C 42.766 . . 423 39 44 LYS N N 119.001 . . 424 40 45 SER H H 8.780 . . 425 40 45 SER HA H 4.554 . . 426 40 45 SER HB2 H 4.130 . . 427 40 45 SER HB3 H 4.401 . . 428 40 45 SER C C 175.067 . . 429 40 45 SER CA C 57.843 . . 430 40 45 SER CB C 65.308 . . 431 40 45 SER N N 116.167 . . 432 41 46 THR H H 8.762 . . 433 41 46 THR HA H 3.883 . . 434 41 46 THR HB H 4.181 . . 435 41 46 THR HG2 H 1.289 . . 436 41 46 THR C C 176.432 . . 437 41 46 THR CA C 66.783 . . 438 41 46 THR CB C 68.640 . . 439 41 46 THR CG2 C 22.248 . . 440 41 46 THR N N 116.462 . . 441 42 47 ASP H H 8.480 . . 442 42 47 ASP HA H 4.399 . . 443 42 47 ASP HB2 H 2.639 . . 444 42 47 ASP HB3 H 2.639 . . 445 42 47 ASP C C 179.027 . . 446 42 47 ASP CA C 57.923 . . 447 42 47 ASP CB C 40.688 . . 448 42 47 ASP N N 119.919 . . 449 43 48 GLU H H 7.736 . . 450 43 48 GLU HA H 4.101 . . 451 43 48 GLU HB2 H 2.007 . . 452 43 48 GLU HB3 H 2.453 . . 453 43 48 GLU HG2 H 2.348 . . 454 43 48 GLU HG3 H 2.455 . . 455 43 48 GLU C C 178.982 . . 456 43 48 GLU CA C 59.529 . . 457 43 48 GLU CB C 30.184 . . 458 43 48 GLU CG C 37.739 . . 459 43 48 GLU N N 120.297 . . 460 44 49 VAL H H 8.488 . . 461 44 49 VAL HA H 3.626 . . 462 44 49 VAL HB H 2.348 . . 463 44 49 VAL HG1 H 1.029 . . 464 44 49 VAL HG2 H 1.002 . . 465 44 49 VAL C C 178.265 . . 466 44 49 VAL CA C 67.781 . . 467 44 49 VAL CB C 31.579 . . 468 44 49 VAL CG1 C 21.956 . . 469 44 49 VAL CG2 C 23.834 . . 470 44 49 VAL N N 121.708 . . 471 45 50 LYS H H 8.305 . . 472 45 50 LYS HA H 4.019 . . 473 45 50 LYS HB2 H 1.923 . . 474 45 50 LYS HB3 H 2.004 . . 475 45 50 LYS HG2 H 1.283 . . 476 45 50 LYS HG3 H 1.759 . . 477 45 50 LYS HD2 H 1.677 . . 478 45 50 LYS HD3 H 1.677 . . 479 45 50 LYS HE2 H 2.844 . . 480 45 50 LYS HE3 H 2.870 . . 481 45 50 LYS C C 179.761 . . 482 45 50 LYS CA C 60.761 . . 483 45 50 LYS CB C 32.266 . . 484 45 50 LYS CG C 26.544 . . 485 45 50 LYS CD C 29.673 . . 486 45 50 LYS CE C 42.100 . . 487 45 50 LYS N N 119.347 . . 488 46 51 LYS H H 7.684 . . 489 46 51 LYS HA H 4.074 . . 490 46 51 LYS HB2 H 1.884 . . 491 46 51 LYS HB3 H 2.020 . . 492 46 51 LYS HG2 H 1.387 . . 493 46 51 LYS HG3 H 1.647 . . 494 46 51 LYS HD2 H 1.670 . . 495 46 51 LYS HD3 H 1.670 . . 496 46 51 LYS HE2 H 2.906 . . 497 46 51 LYS HE3 H 2.906 . . 498 46 51 LYS C C 178.757 . . 499 46 51 LYS CA C 59.608 . . 500 46 51 LYS CB C 32.419 . . 501 46 51 LYS CG C 25.539 . . 502 46 51 LYS CD C 29.496 . . 503 46 51 LYS CE C 42.022 . . 504 46 51 LYS N N 120.646 . . 505 47 52 ALA H H 8.134 . . 506 47 52 ALA HA H 4.074 . . 507 47 52 ALA HB H 1.837 . . 508 47 52 ALA C C 178.573 . . 509 47 52 ALA CA C 54.866 . . 510 47 52 ALA CB C 18.481 . . 511 47 52 ALA N N 120.751 . . 512 48 53 PHE H H 8.485 . . 513 48 53 PHE HA H 3.081 . . 514 48 53 PHE HB2 H 2.861 . . 515 48 53 PHE HB3 H 3.181 . . 516 48 53 PHE HD1 H 6.625 . . 517 48 53 PHE HD2 H 6.625 . . 518 48 53 PHE HE1 H 6.866 . . 519 48 53 PHE HE2 H 6.866 . . 520 48 53 PHE HZ H 7.064 . . 521 48 53 PHE C C 175.233 . . 522 48 53 PHE CA C 61.930 . . 523 48 53 PHE CB C 39.347 . . 524 48 53 PHE CD1 C 131.583 . . 525 48 53 PHE CE1 C 130.760 . . 526 48 53 PHE N N 118.556 . . 527 49 54 ALA H H 7.403 . . 528 49 54 ALA HA H 4.011 . . 529 49 54 ALA HB H 1.504 . . 530 49 54 ALA C C 178.669 . . 531 49 54 ALA CA C 54.215 . . 532 49 54 ALA CB C 18.340 . . 533 49 54 ALA N N 116.992 . . 534 50 55 ILE H H 7.106 . . 535 50 55 ILE HA H 3.423 . . 536 50 55 ILE HB H 1.555 . . 537 50 55 ILE HG12 H 0.695 . . 538 50 55 ILE HG13 H 1.479 . . 539 50 55 ILE HG2 H 0.459 . . 540 50 55 ILE HD1 H 0.032 . . 541 50 55 ILE C C 176.334 . . 542 50 55 ILE CA C 63.895 . . 543 50 55 ILE CB C 37.952 . . 544 50 55 ILE CG1 C 28.335 . . 545 50 55 ILE CG2 C 17.873 . . 546 50 55 ILE CD1 C 12.620 . . 547 50 55 ILE N N 116.101 . . 548 51 56 ILE H H 7.082 . . 549 51 56 ILE HA H 3.540 . . 550 51 56 ILE HB H 1.369 . . 551 51 56 ILE HG12 H 1.212 . . 552 51 56 ILE HG13 H 1.754 . . 553 51 56 ILE HG2 H 0.985 . . 554 51 56 ILE HD1 H 1.003 . . 555 51 56 ILE C C 177.588 . . 556 51 56 ILE CA C 62.970 . . 557 51 56 ILE CB C 37.856 . . 558 51 56 ILE CG1 C 28.847 . . 559 51 56 ILE CG2 C 18.448 . . 560 51 56 ILE CD1 C 14.328 . . 561 51 56 ILE N N 117.356 . . 562 52 57 ASP H H 7.657 . . 563 52 57 ASP HA H 4.483 . . 564 52 57 ASP HB2 H 1.330 . . 565 52 57 ASP HB3 H 2.405 . . 566 52 57 ASP C C 176.903 . . 567 52 57 ASP CA C 52.058 . . 568 52 57 ASP CB C 38.159 . . 569 52 57 ASP N N 118.185 . . 570 53 58 GLN H H 7.681 . . 571 53 58 GLN HA H 3.832 . . 572 53 58 GLN HB2 H 1.944 . . 573 53 58 GLN HB3 H 2.204 . . 574 53 58 GLN HG2 H 2.463 . . 575 53 58 GLN HG3 H 2.655 . . 576 53 58 GLN HE21 H 6.551 . . 577 53 58 GLN HE22 H 7.779 . . 578 53 58 GLN C C 177.771 . . 579 53 58 GLN CA C 59.548 . . 580 53 58 GLN CB C 29.302 . . 581 53 58 GLN CG C 34.251 . . 582 53 58 GLN CD C 179.625 . . 583 53 58 GLN N N 126.403 . . 584 53 58 GLN NE2 N 111.814 . . 585 54 59 ASP H H 8.290 . . 586 54 59 ASP HA H 4.584 . . 587 54 59 ASP HB2 H 2.716 . . 588 54 59 ASP HB3 H 3.082 . . 589 54 59 ASP C C 176.321 . . 590 54 59 ASP CA C 52.802 . . 591 54 59 ASP CB C 39.635 . . 592 54 59 ASP N N 114.571 . . 593 55 60 LYS H H 7.884 . . 594 55 60 LYS HA H 3.911 . . 595 55 60 LYS HB2 H 1.909 . . 596 55 60 LYS HB3 H 2.039 . . 597 55 60 LYS HG2 H 1.391 . . 598 55 60 LYS HG3 H 1.391 . . 599 55 60 LYS HD2 H 1.639 . . 600 55 60 LYS HD3 H 1.744 . . 601 55 60 LYS HE2 H 2.971 . . 602 55 60 LYS HE3 H 3.023 . . 603 55 60 LYS C C 176.681 . . 604 55 60 LYS CA C 56.891 . . 605 55 60 LYS CB C 28.660 . . 606 55 60 LYS CG C 24.633 . . 607 55 60 LYS CD C 28.426 . . 608 55 60 LYS CE C 42.726 . . 609 55 60 LYS N N 115.923 . . 610 56 61 SER H H 8.867 . . 611 56 61 SER HA H 4.342 . . 612 56 61 SER HB2 H 4.258 . . 613 56 61 SER HB3 H 4.258 . . 614 56 61 SER C C 176.322 . . 615 56 61 SER CA C 59.396 . . 616 56 61 SER CB C 64.469 . . 617 56 61 SER N N 116.376 . . 618 57 62 GLY H H 10.452 . . 619 57 62 GLY HA2 H 4.126 . . 620 57 62 GLY HA3 H 3.385 . . 621 57 62 GLY C C 171.249 . . 622 57 62 GLY CA C 44.751 . . 623 57 62 GLY N N 114.883 . . 624 58 63 PHE H H 7.993 . . 625 58 63 PHE HA H 5.106 . . 626 58 63 PHE HB2 H 2.494 . . 627 58 63 PHE HB3 H 2.861 . . 628 58 63 PHE HD1 H 7.017 . . 629 58 63 PHE HD2 H 7.017 . . 630 58 63 PHE HE1 H 7.409 . . 631 58 63 PHE HE2 H 7.409 . . 632 58 63 PHE C C 173.824 . . 633 58 63 PHE CA C 56.280 . . 634 58 63 PHE CB C 44.329 . . 635 58 63 PHE CD1 C 132.561 . . 636 58 63 PHE N N 114.026 . . 637 59 64 ILE H H 9.987 . . 638 59 64 ILE HA H 4.806 . . 639 59 64 ILE HB H 1.701 . . 640 59 64 ILE HG12 H 0.190 . . 641 59 64 ILE HG13 H 0.990 . . 642 59 64 ILE HG2 H 0.737 . . 643 59 64 ILE HD1 H 0.193 . . 644 59 64 ILE C C 176.471 . . 645 59 64 ILE CA C 60.061 . . 646 59 64 ILE CB C 38.006 . . 647 59 64 ILE CG1 C 26.647 . . 648 59 64 ILE CG2 C 18.452 . . 649 59 64 ILE CD1 C 14.320 . . 650 59 64 ILE N N 126.394 . . 651 60 65 GLU H H 7.700 . . 652 60 65 GLU HA H 4.565 . . 653 60 65 GLU HB2 H 2.071 . . 654 60 65 GLU HB3 H 2.325 . . 655 60 65 GLU HG2 H 1.874 . . 656 60 65 GLU HG3 H 2.657 . . 657 60 65 GLU C C 177.644 . . 658 60 65 GLU CA C 57.239 . . 659 60 65 GLU CB C 29.489 . . 660 60 65 GLU CG C 37.528 . . 661 60 65 GLU N N 125.943 . . 662 61 66 GLU H H 9.440 . . 663 61 66 GLU HA H 3.601 . . 664 61 66 GLU HB2 H 2.035 . . 665 61 66 GLU HB3 H 2.092 . . 666 61 66 GLU HG2 H 2.129 . . 667 61 66 GLU HG3 H 2.178 . . 668 61 66 GLU C C 177.954 . . 669 61 66 GLU CA C 61.682 . . 670 61 66 GLU CB C 29.960 . . 671 61 66 GLU CG C 36.892 . . 672 61 66 GLU N N 123.126 . . 673 62 67 GLU H H 9.106 . . 674 62 67 GLU HA H 4.039 . . 675 62 67 GLU HB2 H 2.040 . . 676 62 67 GLU HB3 H 2.040 . . 677 62 67 GLU HG2 H 2.360 . . 678 62 67 GLU HG3 H 2.396 . . 679 62 67 GLU C C 178.803 . . 680 62 67 GLU CA C 59.899 . . 681 62 67 GLU CB C 29.260 . . 682 62 67 GLU CG C 36.427 . . 683 62 67 GLU N N 116.214 . . 684 63 68 GLU H H 7.076 . . 685 63 68 GLU HA H 4.074 . . 686 63 68 GLU HB2 H 2.024 . . 687 63 68 GLU HB3 H 2.635 . . 688 63 68 GLU HG2 H 2.394 . . 689 63 68 GLU HG3 H 2.602 . . 690 63 68 GLU C C 179.834 . . 691 63 68 GLU CA C 57.636 . . 692 63 68 GLU CB C 30.186 . . 693 63 68 GLU CG C 36.774 . . 694 63 68 GLU N N 115.965 . . 695 64 69 LEU H H 7.832 . . 696 64 69 LEU HA H 3.963 . . 697 64 69 LEU HB2 H 1.278 . . 698 64 69 LEU HB3 H 1.830 . . 699 64 69 LEU HG H 1.378 . . 700 64 69 LEU HD1 H 0.317 . . 701 64 69 LEU HD2 H -0.074 . . 702 64 69 LEU C C 178.617 . . 703 64 69 LEU CA C 56.843 . . 704 64 69 LEU CB C 41.410 . . 705 64 69 LEU CG C 25.503 . . 706 64 69 LEU CD1 C 25.124 . . 707 64 69 LEU CD2 C 22.544 . . 708 64 69 LEU N N 121.034 . . 709 65 70 LYS H H 7.993 . . 710 65 70 LYS HA H 4.134 . . 711 65 70 LYS HB2 H 1.954 . . 712 65 70 LYS HB3 H 1.954 . . 713 65 70 LYS HG2 H 1.422 . . 714 65 70 LYS HG3 H 1.796 . . 715 65 70 LYS HD2 H 1.698 . . 716 65 70 LYS HD3 H 1.698 . . 717 65 70 LYS HE2 H 2.965 . . 718 65 70 LYS HE3 H 2.965 . . 719 65 70 LYS C C 178.951 . . 720 65 70 LYS CA C 59.558 . . 721 65 70 LYS CB C 32.394 . . 722 65 70 LYS CG C 25.057 . . 723 65 70 LYS CD C 29.461 . . 724 65 70 LYS CE C 42.258 . . 725 65 70 LYS N N 119.066 . . 726 66 71 LEU H H 7.054 . . 727 66 71 LEU HA H 4.509 . . 728 66 71 LEU HB2 H 1.667 . . 729 66 71 LEU HB3 H 1.818 . . 730 66 71 LEU HG H 1.830 . . 731 66 71 LEU HD1 H 0.964 . . 732 66 71 LEU HD2 H 0.820 . . 733 66 71 LEU C C 177.051 . . 734 66 71 LEU CA C 53.847 . . 735 66 71 LEU CB C 40.470 . . 736 66 71 LEU CG C 26.374 . . 737 66 71 LEU CD1 C 25.355 . . 738 66 71 LEU CD2 C 20.896 . . 739 66 71 LEU N N 116.031 . . 740 67 72 PHE H H 7.649 . . 741 67 72 PHE HA H 3.871 . . 742 67 72 PHE HB2 H 2.639 . . 743 67 72 PHE HB3 H 3.975 . . 744 67 72 PHE HD1 H 6.987 . . 745 67 72 PHE HD2 H 6.987 . . 746 67 72 PHE HE1 H 7.063 . . 747 67 72 PHE HE2 H 7.063 . . 748 67 72 PHE HZ H 7.408 . . 749 67 72 PHE C C 178.001 . . 750 67 72 PHE CA C 62.613 . . 751 67 72 PHE CB C 42.645 . . 752 67 72 PHE CD1 C 132.170 . . 753 67 72 PHE CE1 C 131.631 . . 754 67 72 PHE CZ C 129.293 . . 755 67 72 PHE N N 119.777 . . 756 68 73 LEU H H 9.466 . . 757 68 73 LEU HA H 3.912 . . 758 68 73 LEU HB2 H 1.277 . . 759 68 73 LEU HB3 H 1.961 . . 760 68 73 LEU HG H 1.559 . . 761 68 73 LEU HD1 H 0.853 . . 762 68 73 LEU HD2 H 0.477 . . 763 68 73 LEU C C 179.854 . . 764 68 73 LEU CA C 57.305 . . 765 68 73 LEU CB C 41.508 . . 766 68 73 LEU CG C 26.900 . . 767 68 73 LEU CD1 C 25.561 . . 768 68 73 LEU CD2 C 23.373 . . 769 68 73 LEU N N 114.717 . . 770 69 74 GLN H H 7.710 . . 771 69 74 GLN HA H 4.522 . . 772 69 74 GLN HB2 H 2.160 . . 773 69 74 GLN HB3 H 2.210 . . 774 69 74 GLN HG2 H 2.226 . . 775 69 74 GLN HG3 H 2.543 . . 776 69 74 GLN HE21 H 6.835 . . 777 69 74 GLN HE22 H 6.962 . . 778 69 74 GLN C C 176.849 . . 779 69 74 GLN CA C 56.920 . . 780 69 74 GLN CB C 26.459 . . 781 69 74 GLN CG C 34.475 . . 782 69 74 GLN CD C 179.584 . . 783 69 74 GLN N N 116.095 . . 784 69 74 GLN NE2 N 107.311 . . 785 70 75 ASN H H 7.199 . . 786 70 75 ASN HA H 4.324 . . 787 70 75 ASN HB2 H 2.047 . . 788 70 75 ASN HB3 H 2.154 . . 789 70 75 ASN HD21 H 7.332 . . 790 70 75 ASN HD22 H 8.185 . . 791 70 75 ASN C C 173.762 . . 792 70 75 ASN CA C 55.344 . . 793 70 75 ASN CB C 40.010 . . 794 70 75 ASN N N 113.005 . . 795 70 75 ASN ND2 N 118.349 . . 796 71 76 PHE H H 7.785 . . 797 71 76 PHE HA H 4.323 . . 798 71 76 PHE HB2 H 3.033 . . 799 71 76 PHE HB3 H 3.168 . . 800 71 76 PHE HD1 H 7.063 . . 801 71 76 PHE HD2 H 7.063 . . 802 71 76 PHE HE1 H 6.165 . . 803 71 76 PHE HE2 H 6.165 . . 804 71 76 PHE HZ H 6.672 . . 805 71 76 PHE C C 175.497 . . 806 71 76 PHE CA C 59.263 . . 807 71 76 PHE CB C 39.338 . . 808 71 76 PHE CD1 C 131.505 . . 809 71 76 PHE CE1 C 131.279 . . 810 71 76 PHE CZ C 128.545 . . 811 71 76 PHE N N 115.416 . . 812 72 77 LYS H H 7.286 . . 813 72 77 LYS HA H 4.339 . . 814 72 77 LYS HB2 H 1.611 . . 815 72 77 LYS HB3 H 1.737 . . 816 72 77 LYS HG2 H 1.413 . . 817 72 77 LYS HG3 H 1.413 . . 818 72 77 LYS HD2 H 1.705 . . 819 72 77 LYS HD3 H 1.705 . . 820 72 77 LYS HE2 H 2.965 . . 821 72 77 LYS HE3 H 2.965 . . 822 72 77 LYS C C 174.484 . . 823 72 77 LYS CA C 56.418 . . 824 72 77 LYS CB C 36.256 . . 825 72 77 LYS CG C 24.956 . . 826 72 77 LYS CD C 29.385 . . 827 72 77 LYS CE C 42.330 . . 828 72 77 LYS N N 118.023 . . 829 73 78 ALA H H 8.700 . . 830 73 78 ALA HA H 4.302 . . 831 73 78 ALA HB H 1.413 . . 832 73 78 ALA C C 179.114 . . 833 73 78 ALA CA C 54.078 . . 834 73 78 ALA CB C 18.033 . . 835 73 78 ALA N N 129.570 . . 836 74 79 GLY H H 8.893 . . 837 74 79 GLY HA2 H 3.996 . . 838 74 79 GLY HA3 H 3.851 . . 839 74 79 GLY C C 174.519 . . 840 74 79 GLY CA C 45.136 . . 841 74 79 GLY N N 108.803 . . 842 75 80 ALA H H 7.496 . . 843 75 80 ALA HA H 4.258 . . 844 75 80 ALA HB H 1.349 . . 845 75 80 ALA C C 176.280 . . 846 75 80 ALA CA C 52.069 . . 847 75 80 ALA CB C 20.571 . . 848 75 80 ALA N N 121.912 . . 849 76 81 ARG H H 8.349 . . 850 76 81 ARG HA H 4.327 . . 851 76 81 ARG HB2 H 1.849 . . 852 76 81 ARG HB3 H 1.999 . . 853 76 81 ARG HG2 H 1.275 . . 854 76 81 ARG HG3 H 1.542 . . 855 76 81 ARG HD2 H 3.089 . . 856 76 81 ARG HD3 H 3.296 . . 857 76 81 ARG HE H 6.870 . . 858 76 81 ARG HH11 H 6.194 . . 859 76 81 ARG C C 175.538 . . 860 76 81 ARG CA C 55.487 . . 861 76 81 ARG CB C 30.277 . . 862 76 81 ARG CG C 27.308 . . 863 76 81 ARG CD C 43.709 . . 864 76 81 ARG CZ C 160.774 . . 865 76 81 ARG N N 118.431 . . 866 76 81 ARG NE N 89.916 . . 867 77 82 ALA H H 8.294 . . 868 77 82 ALA HA H 4.377 . . 869 77 82 ALA HB H 1.320 . . 870 77 82 ALA C C 178.929 . . 871 77 82 ALA CA C 51.582 . . 872 77 82 ALA CB C 19.110 . . 873 77 82 ALA N N 120.879 . . 874 78 83 LEU H H 8.770 . . 875 78 83 LEU HA H 4.397 . . 876 78 83 LEU HB2 H 1.504 . . 877 78 83 LEU HB3 H 1.997 . . 878 78 83 LEU HG H 1.765 . . 879 78 83 LEU HD1 H 0.284 . . 880 78 83 LEU HD2 H 0.439 . . 881 78 83 LEU C C 177.982 . . 882 78 83 LEU CA C 54.833 . . 883 78 83 LEU CB C 41.894 . . 884 78 83 LEU CG C 27.220 . . 885 78 83 LEU CD1 C 22.307 . . 886 78 83 LEU CD2 C 25.665 . . 887 78 83 LEU N N 122.436 . . 888 79 84 SER H H 9.895 . . 889 79 84 SER HA H 4.557 . . 890 79 84 SER HB2 H 4.123 . . 891 79 84 SER HB3 H 4.511 . . 892 79 84 SER HG H 6.284 . . 893 79 84 SER CA C 57.266 . . 894 79 84 SER CB C 65.793 . . 895 79 84 SER N N 118.010 . . 896 80 85 ASP HA H 4.485 . . 897 80 85 ASP HB2 H 2.729 . . 898 80 85 ASP HB3 H 2.729 . . 899 80 85 ASP C C 177.960 . . 900 80 85 ASP CA C 58.450 . . 901 80 85 ASP CB C 40.358 . . 902 81 86 ALA H H 8.514 . . 903 81 86 ALA HA H 4.177 . . 904 81 86 ALA HB H 1.503 . . 905 81 86 ALA C C 181.771 . . 906 81 86 ALA CA C 55.492 . . 907 81 86 ALA CB C 18.354 . . 908 81 86 ALA N N 120.974 . . 909 82 87 GLU H H 8.147 . . 910 82 87 GLU HA H 4.219 . . 911 82 87 GLU HB2 H 1.998 . . 912 82 87 GLU HB3 H 2.629 . . 913 82 87 GLU HG2 H 2.525 . . 914 82 87 GLU HG3 H 2.615 . . 915 82 87 GLU C C 179.964 . . 916 82 87 GLU CA C 58.917 . . 917 82 87 GLU CB C 32.206 . . 918 82 87 GLU CG C 37.901 . . 919 82 87 GLU N N 118.975 . . 920 83 88 THR H H 8.835 . . 921 83 88 THR HA H 3.668 . . 922 83 88 THR HB H 4.377 . . 923 83 88 THR HG2 H 1.173 . . 924 83 88 THR C C 176.251 . . 925 83 88 THR CA C 68.290 . . 926 83 88 THR CB C 68.143 . . 927 83 88 THR CG2 C 22.609 . . 928 83 88 THR N N 117.883 . . 929 84 89 LYS H H 8.488 . . 930 84 89 LYS HA H 3.945 . . 931 84 89 LYS HB2 H 1.865 . . 932 84 89 LYS HB3 H 1.977 . . 933 84 89 LYS HG2 H 1.587 . . 934 84 89 LYS HG3 H 1.587 . . 935 84 89 LYS HD2 H 1.622 . . 936 84 89 LYS HD3 H 1.665 . . 937 84 89 LYS HE2 H 2.996 . . 938 84 89 LYS HE3 H 2.996 . . 939 84 89 LYS C C 179.241 . . 940 84 89 LYS CA C 59.447 . . 941 84 89 LYS CB C 32.383 . . 942 84 89 LYS CG C 25.656 . . 943 84 89 LYS CD C 28.576 . . 944 84 89 LYS CE C 42.300 . . 945 84 89 LYS N N 120.766 . . 946 85 90 ALA H H 7.825 . . 947 85 90 ALA HA H 4.220 . . 948 85 90 ALA HB H 1.622 . . 949 85 90 ALA C C 179.975 . . 950 85 90 ALA CA C 55.156 . . 951 85 90 ALA CB C 18.140 . . 952 85 90 ALA N N 121.031 . . 953 86 91 PHE H H 7.929 . . 954 86 91 PHE HA H 4.377 . . 955 86 91 PHE HB2 H 3.410 . . 956 86 91 PHE HB3 H 3.610 . . 957 86 91 PHE HD1 H 6.893 . . 958 86 91 PHE HD2 H 6.893 . . 959 86 91 PHE HE1 H 6.591 . . 960 86 91 PHE HE2 H 6.591 . . 961 86 91 PHE HZ H 6.285 . . 962 86 91 PHE C C 177.153 . . 963 86 91 PHE CA C 57.377 . . 964 86 91 PHE CB C 39.071 . . 965 86 91 PHE CD1 C 130.162 . . 966 86 91 PHE CE1 C 131.200 . . 967 86 91 PHE CZ C 127.626 . . 968 86 91 PHE N N 122.618 . . 969 87 92 LEU H H 8.402 . . 970 87 92 LEU HA H 3.717 . . 971 87 92 LEU HB2 H 1.412 . . 972 87 92 LEU HB3 H 1.874 . . 973 87 92 LEU HG H 1.541 . . 974 87 92 LEU HD1 H 0.667 . . 975 87 92 LEU HD2 H 0.808 . . 976 87 92 LEU C C 178.424 . . 977 87 92 LEU CA C 58.293 . . 978 87 92 LEU CB C 42.160 . . 979 87 92 LEU CG C 26.940 . . 980 87 92 LEU CD1 C 23.175 . . 981 87 92 LEU CD2 C 25.642 . . 982 87 92 LEU N N 118.560 . . 983 88 93 LYS H H 8.351 . . 984 88 93 LYS HA H 4.018 . . 985 88 93 LYS HB2 H 1.883 . . 986 88 93 LYS HB3 H 1.980 . . 987 88 93 LYS HG2 H 1.504 . . 988 88 93 LYS HG3 H 1.560 . . 989 88 93 LYS HD2 H 1.717 . . 990 88 93 LYS HD3 H 1.717 . . 991 88 93 LYS HE2 H 3.009 . . 992 88 93 LYS HE3 H 3.009 . . 993 88 93 LYS C C 178.807 . . 994 88 93 LYS CA C 58.720 . . 995 88 93 LYS CB C 32.336 . . 996 88 93 LYS CG C 25.052 . . 997 88 93 LYS CD C 29.168 . . 998 88 93 LYS CE C 42.231 . . 999 88 93 LYS N N 116.886 . . 1000 89 94 ALA H H 7.592 . . 1001 89 94 ALA HA H 4.209 . . 1002 89 94 ALA HB H 1.521 . . 1003 89 94 ALA C C 179.450 . . 1004 89 94 ALA CA C 54.107 . . 1005 89 94 ALA CB C 19.147 . . 1006 89 94 ALA N N 118.001 . . 1007 90 95 GLY H H 7.664 . . 1008 90 95 GLY HA2 H 4.427 . . 1009 90 95 GLY HA3 H 3.726 . . 1010 90 95 GLY C C 174.702 . . 1011 90 95 GLY CA C 46.293 . . 1012 90 95 GLY N N 102.260 . . 1013 91 96 ASP H H 8.406 . . 1014 91 96 ASP HA H 4.840 . . 1015 91 96 ASP HB2 H 2.283 . . 1016 91 96 ASP HB3 H 2.835 . . 1017 91 96 ASP C C 176.457 . . 1018 91 96 ASP CA C 53.604 . . 1019 91 96 ASP CB C 39.603 . . 1020 91 96 ASP N N 120.225 . . 1021 92 97 SER H H 8.594 . . 1022 92 97 SER HA H 4.337 . . 1023 92 97 SER HB2 H 3.962 . . 1024 92 97 SER HB3 H 4.030 . . 1025 92 97 SER C C 176.460 . . 1026 92 97 SER CA C 60.191 . . 1027 92 97 SER CB C 63.462 . . 1028 92 97 SER N N 123.535 . . 1029 93 98 ASP H H 8.677 . . 1030 93 98 ASP HA H 4.705 . . 1031 93 98 ASP HB2 H 2.656 . . 1032 93 98 ASP HB3 H 3.101 . . 1033 93 98 ASP C C 178.297 . . 1034 93 98 ASP CA C 53.456 . . 1035 93 98 ASP CB C 39.994 . . 1036 93 98 ASP N N 118.908 . . 1037 94 99 GLY H H 7.586 . . 1038 94 99 GLY HA2 H 3.961 . . 1039 94 99 GLY HA3 H 3.850 . . 1040 94 99 GLY C C 175.127 . . 1041 94 99 GLY CA C 47.579 . . 1042 94 99 GLY N N 108.790 . . 1043 95 100 ASP H H 8.461 . . 1044 95 100 ASP HA H 4.496 . . 1045 95 100 ASP HB2 H 2.465 . . 1046 95 100 ASP HB3 H 2.895 . . 1047 95 100 ASP C C 177.636 . . 1048 95 100 ASP CA C 53.584 . . 1049 95 100 ASP CB C 40.338 . . 1050 95 100 ASP N N 121.095 . . 1051 96 101 GLY H H 10.309 . . 1052 96 101 GLY HA2 H 4.064 . . 1053 96 101 GLY HA3 H 3.463 . . 1054 96 101 GLY C C 172.581 . . 1055 96 101 GLY CA C 45.993 . . 1056 96 101 GLY N N 112.446 . . 1057 97 102 LYS H H 7.940 . . 1058 97 102 LYS HA H 4.717 . . 1059 97 102 LYS HB2 H 1.538 . . 1060 97 102 LYS HB3 H 1.679 . . 1061 97 102 LYS HG2 H 0.843 . . 1062 97 102 LYS HG3 H 1.038 . . 1063 97 102 LYS HD2 H 0.848 . . 1064 97 102 LYS HD3 H 1.186 . . 1065 97 102 LYS HE2 H 1.575 . . 1066 97 102 LYS HE3 H 2.046 . . 1067 97 102 LYS C C 174.585 . . 1068 97 102 LYS CA C 54.077 . . 1069 97 102 LYS CB C 36.296 . . 1070 97 102 LYS CG C 23.132 . . 1071 97 102 LYS CD C 29.666 . . 1072 97 102 LYS CE C 41.598 . . 1073 97 102 LYS N N 116.434 . . 1074 98 103 ILE H H 8.922 . . 1075 98 103 ILE HA H 5.229 . . 1076 98 103 ILE HB H 2.096 . . 1077 98 103 ILE HG12 H 1.010 . . 1078 98 103 ILE HG13 H 1.361 . . 1079 98 103 ILE HG2 H 1.256 . . 1080 98 103 ILE HD1 H 0.794 . . 1081 98 103 ILE C C 176.401 . . 1082 98 103 ILE CA C 59.397 . . 1083 98 103 ILE CB C 39.192 . . 1084 98 103 ILE CG1 C 27.557 . . 1085 98 103 ILE CG2 C 18.058 . . 1086 98 103 ILE CD1 C 12.508 . . 1087 98 103 ILE N N 123.263 . . 1088 99 104 GLY H H 9.760 . . 1089 99 104 GLY HA2 H 4.858 . . 1090 99 104 GLY HA3 H 4.141 . . 1091 99 104 GLY C C 174.898 . . 1092 99 104 GLY CA C 44.299 . . 1093 99 104 GLY N N 117.371 . . 1094 100 105 ILE H H 8.487 . . 1095 100 105 ILE HA H 3.121 . . 1096 100 105 ILE HB H 0.693 . . 1097 100 105 ILE HG12 H 0.784 . . 1098 100 105 ILE HG13 H 0.852 . . 1099 100 105 ILE HG2 H 0.692 . . 1100 100 105 ILE HD1 H 0.630 . . 1101 100 105 ILE C C 176.249 . . 1102 100 105 ILE CA C 64.381 . . 1103 100 105 ILE CB C 37.227 . . 1104 100 105 ILE CG1 C 29.046 . . 1105 100 105 ILE CG2 C 16.528 . . 1106 100 105 ILE CD1 C 14.455 . . 1107 100 105 ILE N N 120.771 . . 1108 101 106 ASP H H 7.984 . . 1109 101 106 ASP HA H 4.440 . . 1110 101 106 ASP HB2 H 2.622 . . 1111 101 106 ASP HB3 H 2.701 . . 1112 101 106 ASP C C 179.827 . . 1113 101 106 ASP CA C 57.261 . . 1114 101 106 ASP CB C 39.675 . . 1115 101 106 ASP N N 121.649 . . 1116 102 107 GLU H H 7.800 . . 1117 102 107 GLU HA H 4.188 . . 1118 102 107 GLU HB2 H 2.564 . . 1119 102 107 GLU HB3 H 2.620 . . 1120 102 107 GLU HG2 H 2.605 . . 1121 102 107 GLU HG3 H 2.671 . . 1122 102 107 GLU C C 180.002 . . 1123 102 107 GLU CA C 58.420 . . 1124 102 107 GLU CB C 30.292 . . 1125 102 107 GLU CG C 36.745 . . 1126 102 107 GLU N N 122.569 . . 1127 103 108 PHE H H 9.089 . . 1128 103 108 PHE HA H 4.175 . . 1129 103 108 PHE HB2 H 3.315 . . 1130 103 108 PHE HB3 H 3.315 . . 1131 103 108 PHE HD1 H 7.210 . . 1132 103 108 PHE HD2 H 7.210 . . 1133 103 108 PHE HE1 H 7.482 . . 1134 103 108 PHE HE2 H 7.482 . . 1135 103 108 PHE HZ H 7.185 . . 1136 103 108 PHE C C 176.084 . . 1137 103 108 PHE CA C 61.425 . . 1138 103 108 PHE CB C 40.379 . . 1139 103 108 PHE CD1 C 132.449 . . 1140 103 108 PHE CE1 C 131.015 . . 1141 103 108 PHE CZ C 129.080 . . 1142 103 108 PHE N N 122.772 . . 1143 104 109 ALA H H 8.461 . . 1144 104 109 ALA HA H 3.785 . . 1145 104 109 ALA HB H 1.505 . . 1146 104 109 ALA C C 179.811 . . 1147 104 109 ALA CA C 55.267 . . 1148 104 109 ALA CB C 17.865 . . 1149 104 109 ALA N N 119.231 . . 1150 105 110 ALA H H 7.768 . . 1151 105 110 ALA HA H 4.167 . . 1152 105 110 ALA HB H 1.539 . . 1153 105 110 ALA C C 180.346 . . 1154 105 110 ALA CA C 54.729 . . 1155 105 110 ALA CB C 18.289 . . 1156 105 110 ALA N N 118.188 . . 1157 106 111 MET H H 7.863 . . 1158 106 111 MET HA H 4.375 . . 1159 106 111 MET HB2 H 2.169 . . 1160 106 111 MET HB3 H 2.439 . . 1161 106 111 MET HG2 H 2.698 . . 1162 106 111 MET HG3 H 2.757 . . 1163 106 111 MET HE H 1.802 . . 1164 106 111 MET C C 177.288 . . 1165 106 111 MET CA C 58.257 . . 1166 106 111 MET CB C 33.505 . . 1167 106 111 MET CG C 31.358 . . 1168 106 111 MET CE C 16.769 . . 1169 106 111 MET N N 117.087 . . 1170 107 112 ILE H H 7.153 . . 1171 107 112 ILE HA H 3.441 . . 1172 107 112 ILE HB H 1.403 . . 1173 107 112 ILE HG12 H -0.159 . . 1174 107 112 ILE HG13 H 0.701 . . 1175 107 112 ILE HG2 H 0.280 . . 1176 107 112 ILE HD1 H -0.094 . . 1177 107 112 ILE C C 176.274 . . 1178 107 112 ILE CA C 63.002 . . 1179 107 112 ILE CB C 37.942 . . 1180 107 112 ILE CG1 C 27.697 . . 1181 107 112 ILE CG2 C 17.983 . . 1182 107 112 ILE CD1 C 13.816 . . 1183 107 112 ILE N N 117.630 . . 1184 108 113 LYS H H 7.441 . . 1185 108 113 LYS HA H 4.235 . . 1186 108 113 LYS HB2 H 1.864 . . 1187 108 113 LYS HB3 H 1.927 . . 1188 108 113 LYS HG2 H 1.508 . . 1189 108 113 LYS HG3 H 1.557 . . 1190 108 113 LYS HD2 H 1.714 . . 1191 108 113 LYS HD3 H 1.714 . . 1192 108 113 LYS HE2 H 3.018 . . 1193 108 113 LYS HE3 H 3.018 . . 1194 108 113 LYS C C 176.780 . . 1195 108 113 LYS CA C 56.936 . . 1196 108 113 LYS CB C 32.673 . . 1197 108 113 LYS CG C 24.483 . . 1198 108 113 LYS CD C 28.687 . . 1199 108 113 LYS CE C 42.142 . . 1200 108 113 LYS N N 118.662 . . 1201 109 114 GLY H H 7.679 . . 1202 109 114 GLY CA C 46.523 . . 1203 109 114 GLY N N 113.671 . . stop_ save_