data_36070 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the aromatic mutant H43W H67F cytochrome b5 ; _BMRB_accession_number 36070 _BMRB_flat_file_name bmr36070.str _Entry_type original _Submission_date 2017-03-31 _Accession_date 2017-06-06 _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 Swati B. . . 2 Siddhartha P. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 195 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-12 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 36071 'NMR solution structure of the aromatic mutant H43F H67F cytochrome b5' stop_ _Original_release_date 2017-06-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Engineering Aromatic-Aromatic Interactions To Nucleate Folding in Intrinsically Disordered Regions of Proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28738155 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Balakrishnan Swati . . 2 Sarma Siddhartha P. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 56 _Journal_issue 33 _Journal_ISSN 1520-4995 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4346 _Page_last 4359 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cytochrome b5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 'Cytochrome b5' _Molecular_mass 11314.472 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; AEQSDKDVKYYTLEEIQKHK DSKSTWVILHHKVYDLTKFL EEWPGGEEVLREQAGGDATE NFEDVGFSTDARELSKKYII GELHPDDRSKIAKPSETL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 GLU 3 3 GLN 4 4 SER 5 5 ASP 6 6 LYS 7 7 ASP 8 8 VAL 9 9 LYS 10 10 TYR 11 11 TYR 12 12 THR 13 13 LEU 14 14 GLU 15 15 GLU 16 16 ILE 17 17 GLN 18 18 LYS 19 19 HIS 20 20 LYS 21 21 ASP 22 22 SER 23 23 LYS 24 24 SER 25 25 THR 26 26 TRP 27 27 VAL 28 28 ILE 29 29 LEU 30 30 HIS 31 31 HIS 32 32 LYS 33 33 VAL 34 34 TYR 35 35 ASP 36 36 LEU 37 37 THR 38 38 LYS 39 39 PHE 40 40 LEU 41 41 GLU 42 42 GLU 43 43 TRP 44 44 PRO 45 45 GLY 46 46 GLY 47 47 GLU 48 48 GLU 49 49 VAL 50 50 LEU 51 51 ARG 52 52 GLU 53 53 GLN 54 54 ALA 55 55 GLY 56 56 GLY 57 57 ASP 58 58 ALA 59 59 THR 60 60 GLU 61 61 ASN 62 62 PHE 63 63 GLU 64 64 ASP 65 65 VAL 66 66 GLY 67 67 PHE 68 68 SER 69 69 THR 70 70 ASP 71 71 ALA 72 72 ARG 73 73 GLU 74 74 LEU 75 75 SER 76 76 LYS 77 77 LYS 78 78 TYR 79 79 ILE 80 80 ILE 81 81 GLY 82 82 GLU 83 83 LEU 84 84 HIS 85 85 PRO 86 86 ASP 87 87 ASP 88 88 ARG 89 89 SER 90 90 LYS 91 91 ILE 92 92 ALA 93 93 LYS 94 94 PRO 95 95 SER 96 96 GLU 97 97 THR 98 98 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Rat 10116 Eukaryota Metazoa Rattus norvegicus 'Cyb5a, Cyb5' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) plasmid pET21(a) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 15N] WF cytochrome b5, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' Proline+Arginine+Glutamate 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] WF cytochrome b5, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' Proline+Arginine+Glutamate 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-HSQC' _Sample_label $sample_1 save_ save_2D_NOE_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOE' _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' 60 . mM pH 7 . . pressure 1 . atm temperature 283 . 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' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D NOESY-HSQC' '2D NOE' stop_ loop_ _Sample_label $sample_1 $sample_2 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 3 3 GLN H H 8.162 0.005 1 2 3 3 GLN HA H 4.308 0.004 1 3 3 3 GLN HG2 H 2.347 0.018 1 4 3 3 GLN CA C 55.912 0.046 1 5 3 3 GLN CB C 29.364 0.002 1 6 3 3 GLN CG C 33.697 . 1 7 4 4 SER H H 8.564 0.011 1 8 4 4 SER HA H 4.515 0.018 1 9 4 4 SER HB2 H 3.807 0.009 2 10 4 4 SER HB3 H 3.925 0.001 2 11 4 4 SER HG H 4.922 0.024 1 12 4 4 SER CA C 58.317 0.047 1 13 4 4 SER CB C 63.899 0.065 1 14 4 4 SER N N 117.729 0.157 1 15 5 5 ASP H H 8.503 0.009 1 16 5 5 ASP HA H 4.559 0.019 1 17 5 5 ASP HB2 H 2.551 . 2 18 5 5 ASP HB3 H 2.711 0.023 2 19 5 5 ASP CA C 54.289 0.082 1 20 5 5 ASP CB C 40.848 0.107 1 21 5 5 ASP N N 122.967 0.139 1 22 6 6 LYS H H 7.746 0.007 1 23 6 6 LYS HA H 3.792 0.005 1 24 6 6 LYS HB2 H 1.895 0.023 2 25 6 6 LYS HB3 H 1.526 . 2 26 6 6 LYS HG2 H 0.873 . 1 27 6 6 LYS HG3 H 0.873 . 1 28 6 6 LYS HD2 H 1.666 . 1 29 6 6 LYS HD3 H 1.666 . 1 30 6 6 LYS HE2 H 3.243 . 1 31 6 6 LYS HE3 H 3.243 . 1 32 6 6 LYS HZ H 7.159 . 1 33 6 6 LYS CA C 61.846 0.128 1 34 6 6 LYS CB C 32.928 . 1 35 6 6 LYS N N 122.097 0.153 1 36 7 7 ASP H H 8.411 0.01 1 37 7 7 ASP HA H 4.178 0.015 1 38 7 7 ASP HB2 H 2.500 . 1 39 7 7 ASP HB3 H 2.500 . 1 40 7 7 ASP CA C 56.330 0.145 1 41 7 7 ASP N N 125.556 0.157 1 42 8 8 VAL H H 8.291 0.018 1 43 8 8 VAL HA H 3.711 0.021 1 44 8 8 VAL HB H 1.540 0.009 1 45 8 8 VAL HG1 H 0.667 . 2 46 8 8 VAL HG2 H 0.312 0.013 2 47 8 8 VAL CA C 61.758 . 1 48 8 8 VAL N N 114.106 0.138 1 49 9 9 LYS H H 8.547 0.012 1 50 9 9 LYS HA H 4.377 0.025 1 51 9 9 LYS HB2 H 1.778 0.002 1 52 9 9 LYS HB3 H 1.777 0.002 1 53 9 9 LYS HG2 H 1.410 . 1 54 9 9 LYS HG3 H 1.410 . 1 55 9 9 LYS HD2 H 1.675 0.021 1 56 9 9 LYS HD3 H 1.675 0.021 1 57 9 9 LYS HE2 H 2.936 . 1 58 9 9 LYS HE3 H 2.936 . 1 59 9 9 LYS CA C 56.165 0.156 1 60 9 9 LYS CB C 32.829 0.053 1 61 9 9 LYS CG C 24.561 . 1 62 9 9 LYS CD C 28.875 . 1 63 9 9 LYS CE C 41.995 . 1 64 9 9 LYS N N 126.060 0.105 1 65 10 10 TYR H H 8.254 0.012 1 66 10 10 TYR HA H 4.566 0.023 1 67 10 10 TYR HB2 H 2.321 0.009 1 68 10 10 TYR HB3 H 2.789 0.019 1 69 10 10 TYR HD1 H 6.935 0.014 3 70 10 10 TYR HD2 H 6.935 0.014 3 71 10 10 TYR HE1 H 6.696 . 3 72 10 10 TYR HE2 H 6.696 . 3 73 10 10 TYR CA C 54.285 0.054 1 74 10 10 TYR CB C 41.139 0.13 1 75 10 10 TYR N N 121.231 0.164 1 76 11 11 TYR H H 8.802 0.006 1 77 11 11 TYR HA H 5.236 0.02 1 78 11 11 TYR HB2 H 3.163 0.017 2 79 11 11 TYR HB3 H 2.506 0.018 2 80 11 11 TYR HD1 H 6.942 0.018 3 81 11 11 TYR HD2 H 6.942 0.018 3 82 11 11 TYR HE1 H 6.584 0.02 3 83 11 11 TYR HE2 H 6.584 0.02 3 84 11 11 TYR CA C 56.727 0.032 1 85 11 11 TYR CB C 42.695 0.039 1 86 11 11 TYR N N 118.803 0.129 1 87 12 12 THR H H 9.489 0.015 1 88 12 12 THR HA H 4.659 0.01 1 89 12 12 THR HB H 4.084 0.03 1 90 12 12 THR HG1 H 4.917 0.027 1 91 12 12 THR HG2 H 1.240 0.021 1 92 12 12 THR CA C 60.549 0.072 1 93 12 12 THR CB C 70.422 0.092 1 94 12 12 THR CG2 C 22.425 . 1 95 12 12 THR N N 115.754 0.101 1 96 13 13 LEU H H 9.790 0.007 1 97 13 13 LEU HA H 3.011 0.004 1 98 13 13 LEU HB2 H 1.687 0.022 1 99 13 13 LEU HB3 H 1.687 0.022 1 100 13 13 LEU HG H 1.775 . 1 101 13 13 LEU HD1 H 0.942 0.017 1 102 13 13 LEU HD2 H 0.978 0.019 1 103 13 13 LEU CA C 58.215 0.097 1 104 13 13 LEU CB C 41.790 0.054 1 105 13 13 LEU CD2 C 24.971 . 1 106 13 13 LEU N N 123.647 0.14 1 107 14 14 GLU H H 8.492 0.014 1 108 14 14 GLU HA H 4.033 0.007 1 109 14 14 GLU HB2 H 2.074 0.022 1 110 14 14 GLU HB3 H 2.074 0.022 1 111 14 14 GLU HG2 H 2.245 . 1 112 14 14 GLU HG3 H 2.245 . 1 113 14 14 GLU CA C 59.536 0.043 1 114 14 14 GLU CB C 29.448 0.06 1 115 14 14 GLU CG C 36.302 . 1 116 14 14 GLU N N 117.595 0.159 1 117 15 15 GLU H H 7.836 0.008 1 118 15 15 GLU HA H 4.138 0.023 1 119 15 15 GLU HB2 H 2.074 0.022 1 120 15 15 GLU HB3 H 2.074 0.022 1 121 15 15 GLU HG2 H 2.212 0.009 1 122 15 15 GLU HG3 H 2.212 0.009 1 123 15 15 GLU CA C 59.374 0.065 1 124 15 15 GLU CB C 29.809 0.136 1 125 15 15 GLU CG C 36.741 . 1 126 15 15 GLU N N 119.475 0.183 1 127 16 16 ILE H H 8.557 0.014 1 128 16 16 ILE HA H 4.811 0.002 1 129 16 16 ILE HB H 2.105 0.011 1 130 16 16 ILE HG12 H 1.382 0.024 1 131 16 16 ILE HG13 H 1.374 0.023 1 132 16 16 ILE HD1 H 0.915 0.014 1 133 16 16 ILE CA C 65.373 0.04 1 134 16 16 ILE N N 121.802 0.184 1 135 17 17 GLN H H 8.168 0.006 1 136 17 17 GLN HA H 4.903 . 1 137 17 17 GLN HG2 H 2.381 . 1 138 17 17 GLN HG3 H 2.381 . 1 139 18 18 LYS HA H 4.541 0.01 1 140 18 18 LYS HB2 H 1.769 0.005 1 141 18 18 LYS HB3 H 1.769 0.005 1 142 18 18 LYS HG2 H 0.916 . 1 143 18 18 LYS HG3 H 0.916 . 1 144 18 18 LYS HD2 H 1.508 . 1 145 18 18 LYS HD3 H 1.508 . 1 146 18 18 LYS HE2 H 2.655 . 1 147 18 18 LYS HE3 H 2.655 . 1 148 18 18 LYS CA C 54.451 0.077 1 149 19 19 HIS H H 8.182 0.008 1 150 19 19 HIS HA H 4.283 0.023 1 151 19 19 HIS HB2 H 2.705 0.017 1 152 19 19 HIS HB3 H 2.705 0.017 1 153 19 19 HIS HD1 H 5.825 . 1 154 19 19 HIS HE1 H 7.777 0.001 1 155 19 19 HIS CA C 56.286 0.124 1 156 19 19 HIS CB C 32.922 0.174 1 157 19 19 HIS N N 120.712 0.14 1 158 20 20 LYS H H 8.603 0.015 1 159 20 20 LYS HA H 3.930 0.021 1 160 20 20 LYS HB2 H 1.946 0.02 1 161 20 20 LYS HB3 H 1.946 0.02 1 162 20 20 LYS HG2 H 1.429 0.013 1 163 20 20 LYS HG3 H 1.429 0.013 1 164 20 20 LYS HD2 H 1.680 0.011 1 165 20 20 LYS HD3 H 1.680 0.011 1 166 20 20 LYS CA C 54.113 0.088 1 167 20 20 LYS CB C 33.305 0.099 1 168 20 20 LYS N N 122.250 0.16 1 169 21 21 ASP H H 8.080 0.007 1 170 21 21 ASP HA H 4.898 0.017 1 171 21 21 ASP HB2 H 2.657 0.017 1 172 21 21 ASP HB3 H 2.657 0.017 1 173 21 21 ASP CA C 52.802 0.041 1 174 21 21 ASP CB C 43.182 0.039 1 175 21 21 ASP N N 120.377 0.174 1 176 22 22 SER H H 8.441 0.008 1 177 22 22 SER HA H 3.974 0.024 1 178 22 22 SER HB2 H 4.054 . 1 179 22 22 SER HG H 5.502 . 1 180 22 22 SER CA C 60.844 0.036 1 181 22 22 SER CB C 62.669 . 1 182 22 22 SER N N 114.158 0.225 1 183 23 23 LYS H H 8.130 0.013 1 184 23 23 LYS HA H 4.190 0.02 1 185 23 23 LYS HB2 H 1.794 0.007 2 186 23 23 LYS HB3 H 1.990 0.001 2 187 23 23 LYS HG2 H 1.454 0.014 1 188 23 23 LYS HG3 H 1.454 0.014 1 189 23 23 LYS HD2 H 1.970 0.024 2 190 23 23 LYS HD3 H 1.721 0.007 2 191 23 23 LYS HE2 H 2.954 0.025 1 192 23 23 LYS HE3 H 2.954 0.025 1 193 23 23 LYS HZ H 7.017 0.024 1 194 23 23 LYS CA C 57.552 0.079 1 195 23 23 LYS CB C 32.103 0.122 1 196 23 23 LYS CG C 25.083 . 1 197 23 23 LYS CD C 28.738 . 1 198 23 23 LYS CE C 42.342 . 1 199 23 23 LYS N N 121.345 0.126 1 200 24 24 SER H H 7.627 0.013 1 201 24 24 SER HA H 4.831 0.023 1 202 24 24 SER HB2 H 3.927 0.017 1 203 24 24 SER HB3 H 3.927 0.017 1 204 24 24 SER CA C 57.719 0.035 1 205 24 24 SER CB C 62.452 0.038 1 206 24 24 SER N N 114.009 0.112 1 207 25 25 THR H H 9.373 0.01 1 208 25 25 THR HA H 4.837 0.021 1 209 25 25 THR HB H 3.917 0.02 1 210 25 25 THR HG1 H 4.416 0.009 1 211 25 25 THR HG2 H 1.167 0.012 1 212 25 25 THR CA C 61.835 0.026 1 213 25 25 THR CB C 71.214 0.036 1 214 25 25 THR CG2 C 22.404 . 1 215 25 25 THR N N 125.280 0.196 1 216 26 26 TRP H H 8.963 0.015 1 217 26 26 TRP HA H 6.185 0.012 1 218 26 26 TRP HB2 H 2.922 0.015 2 219 26 26 TRP HB3 H 3.276 0.015 2 220 26 26 TRP HD1 H 6.937 0.022 1 221 26 26 TRP HE3 H 6.670 . 1 222 26 26 TRP CA C 52.457 0.113 1 223 26 26 TRP CB C 32.464 0.013 1 224 26 26 TRP N N 127.459 0.118 1 225 27 27 VAL H H 8.940 0.012 1 226 27 27 VAL HA H 4.861 0.018 1 227 27 27 VAL HB H 2.088 0.028 1 228 27 27 VAL HG2 H 0.836 0.022 1 229 27 27 VAL CA C 59.294 0.049 1 230 27 27 VAL CG1 C 20.450 . 2 231 27 27 VAL CG2 C 22.415 . 2 232 27 27 VAL N N 115.022 0.136 1 233 28 28 ILE H H 8.740 0.017 1 234 28 28 ILE HA H 5.291 0.023 1 235 28 28 ILE HB H 1.819 0.015 1 236 28 28 ILE HG2 H 0.927 0.019 1 237 28 28 ILE HD1 H 0.985 . 1 238 28 28 ILE CA C 59.870 0.221 1 239 28 28 ILE N N 122.956 0.128 1 240 29 29 LEU H H 9.284 0.012 1 241 29 29 LEU HA H 4.690 0.02 1 242 29 29 LEU HB2 H 1.749 0.016 1 243 29 29 LEU HB3 H 1.749 0.016 1 244 29 29 LEU HG H 1.577 0.002 1 245 29 29 LEU HD1 H 0.940 . 1 246 29 29 LEU HD2 H 0.929 0.021 1 247 29 29 LEU CA C 53.892 0.003 1 248 29 29 LEU N N 128.155 0.14 1 249 30 30 HIS H H 9.333 0.015 1 250 30 30 HIS HA H 3.931 0.022 1 251 30 30 HIS HB2 H 2.288 0.014 2 252 30 30 HIS HB3 H 3.291 . 2 253 30 30 HIS HD1 H 6.697 0.027 1 254 30 30 HIS HD2 H 6.916 0.004 1 255 30 30 HIS HE1 H 7.834 . 1 256 30 30 HIS CA C 56.594 0.209 1 257 30 30 HIS CB C 30.270 . 1 258 30 30 HIS N N 126.010 0.18 1 259 31 31 HIS H H 8.380 0.011 1 260 31 31 HIS HA H 4.043 0.019 1 261 31 31 HIS HB2 H 2.980 0.01 2 262 31 31 HIS HB3 H 2.540 0.013 2 263 31 31 HIS HD1 H 5.802 . 1 264 31 31 HIS CA C 57.655 0.059 1 265 31 31 HIS CB C 28.001 0.024 1 266 31 31 HIS N N 116.740 0.139 1 267 32 32 LYS H H 7.325 0.011 1 268 32 32 LYS HA H 4.160 0.022 1 269 32 32 LYS HB2 H 1.752 0.025 1 270 32 32 LYS HB3 H 1.756 0.018 1 271 32 32 LYS HG2 H 1.566 . 1 272 32 32 LYS HG3 H 1.566 . 1 273 32 32 LYS HD2 H 1.682 0.025 1 274 32 32 LYS HD3 H 1.682 0.025 1 275 32 32 LYS HE2 H 2.525 0.017 1 276 32 32 LYS HE3 H 2.525 0.017 1 277 32 32 LYS CA C 57.088 0.106 1 278 32 32 LYS CB C 31.875 . 1 279 32 32 LYS CD C 29.224 . 1 280 32 32 LYS N N 116.280 0.134 1 281 33 33 VAL H H 8.565 0.009 1 282 33 33 VAL HA H 4.645 0.02 1 283 33 33 VAL HB H 2.193 0.012 1 284 33 33 VAL HG1 H 0.316 0.013 2 285 33 33 VAL HG2 H 0.754 0.008 2 286 33 33 VAL CA C 61.270 0.065 1 287 33 33 VAL CB C 38.874 . 1 288 33 33 VAL N N 121.738 0.134 1 289 34 34 TYR H H 9.529 0.015 1 290 34 34 TYR HA H 5.049 0.008 1 291 34 34 TYR HB2 H 2.274 0.027 2 292 34 34 TYR HB3 H 2.788 0.03 2 293 34 34 TYR HD1 H 6.929 0.021 3 294 34 34 TYR HD2 H 6.929 0.021 3 295 34 34 TYR HE1 H 6.710 0.016 3 296 34 34 TYR HE2 H 6.710 0.016 3 297 34 34 TYR CA C 56.115 0.073 1 298 34 34 TYR CB C 41.125 0.042 1 299 34 34 TYR N N 125.946 0.164 1 300 35 35 ASP H H 8.504 0.018 1 301 35 35 ASP HA H 4.929 0.017 1 302 35 35 ASP HB2 H 2.783 0.011 1 303 35 35 ASP HB3 H 2.778 0.01 1 304 35 35 ASP CA C 52.735 0.058 1 305 35 35 ASP CB C 39.935 . 1 306 35 35 ASP N N 120.325 0.149 1 307 36 36 LEU H H 8.331 0.008 1 308 36 36 LEU HA H 4.189 0.008 1 309 36 36 LEU HB2 H 1.989 0.022 1 310 36 36 LEU HB3 H 1.989 0.022 1 311 36 36 LEU HG H 1.385 0.028 1 312 36 36 LEU HD1 H 0.921 0.014 1 313 36 36 LEU HD2 H 0.917 0.016 1 314 36 36 LEU CA C 57.074 0.016 1 315 36 36 LEU CB C 42.447 . 1 316 36 36 LEU N N 127.254 0.176 1 317 37 37 THR H H 8.260 0.008 1 318 37 37 THR HA H 4.420 0.01 1 319 37 37 THR HB H 3.925 0.01 1 320 37 37 THR HG1 H 6.255 0.011 1 321 37 37 THR CA C 67.474 0.077 1 322 37 37 THR N N 115.567 0.231 1 323 38 38 LYS H H 7.929 0.008 1 324 38 38 LYS HA H 4.418 0.01 1 325 38 38 LYS HB2 H 1.828 . 1 326 38 38 LYS HG3 H 1.513 . 1 327 38 38 LYS HE2 H 2.667 0.014 1 328 38 38 LYS CA C 58.484 0.015 1 329 38 38 LYS N N 120.518 0.167 1 330 39 39 PHE H H 7.725 0.017 1 331 39 39 PHE HA H 4.061 0.011 1 332 39 39 PHE HB2 H 3.181 0.023 1 333 39 39 PHE HB3 H 3.181 0.023 1 334 39 39 PHE HD1 H 6.932 0.021 3 335 39 39 PHE HD2 H 6.932 0.021 3 336 39 39 PHE HZ H 7.172 0.005 1 337 39 39 PHE CA C 60.108 0.103 1 338 39 39 PHE CB C 39.255 . 1 339 39 39 PHE N N 121.554 0.163 1 340 40 40 LEU H H 8.580 0.006 1 341 40 40 LEU HA H 3.950 0.014 1 342 40 40 LEU HB2 H 2.061 0.021 1 343 40 40 LEU HB3 H 2.064 0.025 1 344 40 40 LEU HG H 1.513 . 1 345 40 40 LEU HD1 H 0.920 0.026 1 346 40 40 LEU HD2 H 0.924 0.026 1 347 40 40 LEU CA C 56.453 0.009 1 348 40 40 LEU CB C 41.392 0.063 1 349 40 40 LEU CG C 25.783 . 1 350 40 40 LEU N N 117.238 0.15 1 351 41 41 GLU H H 7.543 0.011 1 352 41 41 GLU HA H 3.949 0.016 1 353 41 41 GLU HB2 H 2.228 0.006 1 354 41 41 GLU HB3 H 2.228 0.006 1 355 41 41 GLU HG2 H 2.553 0.01 1 356 41 41 GLU HG3 H 2.553 0.01 1 357 41 41 GLU CA C 58.763 0.066 1 358 41 41 GLU CB C 29.456 0.105 1 359 41 41 GLU CG C 36.517 . 1 360 41 41 GLU N N 117.781 0.08 1 361 42 42 GLU H H 7.316 0.015 1 362 42 42 GLU HA H 4.284 0.007 1 363 42 42 GLU HB2 H 2.153 0.018 1 364 42 42 GLU HB3 H 2.153 0.018 1 365 42 42 GLU HG2 H 2.538 0.009 1 366 42 42 GLU HG3 H 2.538 0.009 1 367 42 42 GLU CA C 57.270 0.098 1 368 42 42 GLU CB C 30.262 0.055 1 369 42 42 GLU N N 117.302 0.066 1 370 43 43 TRP H H 8.276 0.008 1 371 43 43 TRP HA H 4.185 . 1 372 43 43 TRP HB2 H 3.404 0.015 1 373 43 43 TRP HB3 H 3.404 0.015 1 374 43 43 TRP HD1 H 6.840 0.003 1 375 43 43 TRP HE3 H 7.154 . 1 376 43 43 TRP HZ3 H 5.641 . 1 377 43 43 TRP CA C 60.966 . 1 378 43 43 TRP N N 122.001 0.086 1 379 44 44 PRO HA H 4.256 . 1 380 44 44 PRO HB2 H 2.096 . 1 381 44 44 PRO HB3 H 2.096 . 1 382 44 44 PRO HD2 H 4.150 . 1 383 44 44 PRO HD3 H 4.150 . 1 384 44 44 PRO CA C 62.339 0.026 1 385 45 45 GLY H H 8.498 0.007 1 386 45 45 GLY HA2 H 3.897 0.011 1 387 45 45 GLY HA3 H 3.915 0.023 1 388 45 45 GLY CA C 45.266 0.165 1 389 45 45 GLY N N 111.617 0.192 1 390 46 46 GLY H H 8.149 0.013 1 391 46 46 GLY HA2 H 3.568 . 2 392 46 46 GLY HA3 H 4.050 0.001 2 393 46 46 GLY CA C 46.050 . 1 394 46 46 GLY N N 108.298 0.172 1 395 47 47 GLU H H 8.922 . 1 396 47 47 GLU HA H 4.467 0.019 1 397 47 47 GLU HG2 H 2.808 . 1 398 47 47 GLU HG3 H 2.801 0.005 1 399 48 48 GLU H H 8.554 0.005 1 400 48 48 GLU HA H 3.996 0.006 1 401 48 48 GLU HB2 H 2.143 . 1 402 48 48 GLU HB3 H 2.143 . 1 403 48 48 GLU HG2 H 2.289 0.01 2 404 48 48 GLU HG3 H 2.661 0.007 2 405 48 48 GLU CB C 28.979 . 1 406 48 48 GLU CG C 36.229 . 1 407 49 49 VAL H H 7.533 0.009 1 408 49 49 VAL HA H 4.277 0.024 1 409 49 49 VAL HB H 2.205 0.006 1 410 49 49 VAL HG2 H 0.935 0.023 1 411 49 49 VAL CA C 64.087 0.229 1 412 49 49 VAL CB C 36.270 . 1 413 49 49 VAL N N 118.731 0.066 1 414 50 50 LEU H H 8.464 0.012 1 415 50 50 LEU HA H 4.287 0.014 1 416 50 50 LEU HB2 H 1.215 . 1 417 50 50 LEU HB3 H 1.215 . 1 418 50 50 LEU HG H 1.311 0.001 1 419 50 50 LEU HD2 H 0.930 0.02 1 420 50 50 LEU CA C 55.791 . 1 421 50 50 LEU N N 121.770 0.127 1 422 51 51 ARG H H 8.211 0.019 1 423 51 51 ARG HA H 4.288 0.014 1 424 51 51 ARG HB2 H 1.648 . 1 425 51 51 ARG HB3 H 1.648 . 1 426 51 51 ARG HG2 H 1.426 0.016 1 427 51 51 ARG HG3 H 1.422 0.019 1 428 51 51 ARG HE H 7.662 0.009 1 429 51 51 ARG CA C 56.297 0.092 1 430 51 51 ARG CB C 30.264 . 1 431 51 51 ARG N N 122.468 0.094 1 432 52 52 GLU H H 8.745 0.015 1 433 52 52 GLU HA H 4.204 0.025 1 434 52 52 GLU HB2 H 2.403 . 1 435 52 52 GLU HB3 H 2.403 . 1 436 52 52 GLU HG2 H 2.228 0.03 1 437 52 52 GLU HG3 H 2.228 0.03 1 438 52 52 GLU CA C 54.458 . 1 439 52 52 GLU CB C 27.482 . 1 440 52 52 GLU CG C 36.227 . 1 441 52 52 GLU N N 122.337 0.137 1 442 53 53 GLN H H 8.380 0.011 1 443 53 53 GLN HA H 4.274 0.01 1 444 53 53 GLN HB2 H 1.968 . 1 445 53 53 GLN HB3 H 1.968 . 1 446 53 53 GLN HG2 H 2.282 0.011 1 447 53 53 GLN HG3 H 2.282 0.011 1 448 53 53 GLN HE22 H 6.808 0.009 1 449 53 53 GLN CA C 56.323 0.155 1 450 53 53 GLN CB C 30.307 . 1 451 53 53 GLN CG C 33.752 . 1 452 53 53 GLN N N 122.456 0.204 1 453 54 54 ALA H H 8.495 0.009 1 454 54 54 ALA HA H 4.280 0.013 1 455 54 54 ALA HB H 1.393 0.032 1 456 54 54 ALA CA C 52.635 0.005 1 457 54 54 ALA CB C 19.328 0.024 1 458 54 54 ALA N N 125.952 0.109 1 459 55 55 GLY H H 8.465 0.026 1 460 55 55 GLY HA2 H 4.417 0.007 2 461 55 55 GLY HA3 H 3.947 0.018 2 462 55 55 GLY CA C 45.234 0.088 1 463 55 55 GLY N N 108.772 0.135 1 464 56 56 GLY H H 8.359 0.022 1 465 56 56 GLY HA2 H 3.937 0.011 2 466 56 56 GLY HA3 H 4.038 0.009 2 467 56 56 GLY CA C 45.140 0.071 1 468 56 56 GLY N N 109.093 0.143 1 469 57 57 ASP H H 8.415 0.014 1 470 57 57 ASP HA H 4.636 0.047 1 471 57 57 ASP HB2 H 2.659 0.009 1 472 57 57 ASP HB3 H 2.659 0.009 1 473 57 57 ASP CA C 54.215 0.035 1 474 57 57 ASP CB C 41.272 0.052 1 475 57 57 ASP N N 120.570 0.143 1 476 58 58 ALA H H 8.405 0.013 1 477 58 58 ALA HA H 4.423 0.011 1 478 58 58 ALA HB H 1.429 0.014 1 479 58 58 ALA CA C 52.720 0.152 1 480 58 58 ALA CB C 19.118 0.144 1 481 58 58 ALA N N 124.683 0.078 1 482 59 59 THR H H 8.228 0.01 1 483 59 59 THR HA H 4.315 0.017 1 484 59 59 THR HB H 4.243 . 1 485 59 59 THR HG1 H 5.037 0.0 1 486 59 59 THR HG2 H 1.285 . 1 487 59 59 THR CA C 62.374 0.072 1 488 59 59 THR CB C 69.621 . 1 489 59 59 THR N N 113.122 0.15 1 490 60 60 GLU H H 8.642 0.013 1 491 60 60 GLU HA H 4.172 0.007 1 492 60 60 GLU HB2 H 1.985 0.006 1 493 60 60 GLU HB3 H 1.985 0.006 1 494 60 60 GLU HG2 H 2.158 0.001 1 495 60 60 GLU HG3 H 2.158 0.001 1 496 60 60 GLU CA C 56.521 0.19 1 497 60 60 GLU N N 125.814 0.02 1 498 61 61 ASN H H 8.401 0.007 1 499 61 61 ASN HA H 4.679 0.028 1 500 61 61 ASN HB2 H 2.716 0.013 1 501 61 61 ASN HB3 H 2.716 0.013 1 502 61 61 ASN HD21 H 6.565 0.013 1 503 61 61 ASN HD22 H 7.026 0.007 1 504 61 61 ASN CA C 53.002 0.079 1 505 61 61 ASN N N 119.334 0.118 1 506 62 62 PHE H H 8.339 0.01 1 507 62 62 PHE HA H 4.542 0.01 1 508 62 62 PHE HB2 H 3.040 0.007 1 509 62 62 PHE HB3 H 3.038 0.006 1 510 62 62 PHE HD1 H 7.157 0.019 3 511 62 62 PHE HD2 H 7.157 0.019 3 512 62 62 PHE HE1 H 7.676 0.016 3 513 62 62 PHE HE2 H 7.676 0.016 3 514 62 62 PHE CA C 58.710 . 1 515 62 62 PHE N N 121.516 0.108 1 516 63 63 GLU HA H 4.102 0.025 1 517 63 63 GLU HB2 H 1.626 0.021 1 518 63 63 GLU HB3 H 1.626 0.021 1 519 63 63 GLU HG2 H 2.811 0.019 1 520 63 63 GLU HG3 H 2.811 0.019 1 521 63 63 GLU CA C 54.822 0.131 1 522 63 63 GLU CB C 32.785 0.195 1 523 64 64 ASP H H 8.326 0.009 1 524 64 64 ASP HA H 4.544 0.012 1 525 64 64 ASP HB2 H 2.652 . 1 526 64 64 ASP HB3 H 2.913 . 1 527 64 64 ASP CA C 54.873 0.199 1 528 64 64 ASP CB C 41.127 0.125 1 529 64 64 ASP N N 122.686 0.201 1 530 65 65 VAL H H 7.996 0.018 1 531 65 65 VAL HA H 4.150 0.022 1 532 65 65 VAL HB H 2.050 0.023 1 533 65 65 VAL HG1 H 0.905 0.025 1 534 65 65 VAL HG2 H 0.903 0.023 1 535 65 65 VAL CA C 62.622 0.059 1 536 65 65 VAL CB C 32.452 0.109 1 537 65 65 VAL CG1 C 20.913 . 1 538 65 65 VAL CG2 C 20.913 . 1 539 65 65 VAL N N 119.300 0.121 1 540 66 66 GLY H H 8.409 0.014 1 541 66 66 GLY HA2 H 3.788 0.018 1 542 66 66 GLY HA3 H 3.788 0.018 1 543 66 66 GLY CA C 45.135 0.069 1 544 66 66 GLY N N 110.876 0.137 1 545 67 67 PHE H H 8.019 0.009 1 546 67 67 PHE HA H 4.649 0.012 1 547 67 67 PHE HB2 H 3.066 0.023 2 548 67 67 PHE HB3 H 2.141 0.001 2 549 67 67 PHE HD1 H 7.154 . 3 550 67 67 PHE HD2 H 7.154 . 3 551 67 67 PHE HE1 H 7.662 0.01 3 552 67 67 PHE HE2 H 7.662 0.01 3 553 67 67 PHE HZ H 7.352 . 1 554 67 67 PHE CA C 57.767 0.027 1 555 67 67 PHE CB C 39.745 . 1 556 67 67 PHE N N 119.745 0.107 1 557 68 68 SER HA H 4.492 0.011 1 558 68 68 SER HB2 H 3.868 . 1 559 68 68 SER HB3 H 3.868 . 1 560 68 68 SER HG H 5.378 . 1 561 69 69 THR HA H 4.369 0.015 1 562 69 69 THR HB H 3.909 0.025 1 563 69 69 THR HG1 H 4.906 . 1 564 69 69 THR HG2 H 1.532 0.006 1 565 69 69 THR CA C 58.627 0.078 1 566 70 70 ASP H H 8.669 0.012 1 567 70 70 ASP HA H 4.619 0.027 1 568 70 70 ASP HB2 H 2.557 0.001 1 569 70 70 ASP HB3 H 2.557 0.001 1 570 70 70 ASP CA C 56.290 0.116 1 571 70 70 ASP CB C 40.852 0.093 1 572 70 70 ASP N N 123.076 0.127 1 573 71 71 ALA H H 8.409 0.019 1 574 71 71 ALA HA H 4.634 0.017 1 575 71 71 ALA HB H 1.169 0.004 1 576 71 71 ALA CA C 54.070 0.215 1 577 71 71 ALA CB C 18.915 . 1 578 71 71 ALA N N 122.533 0.15 1 579 72 72 ARG H H 8.097 0.015 1 580 72 72 ARG HA H 3.920 0.01 1 581 72 72 ARG HB2 H 1.954 . 1 582 72 72 ARG HB3 H 1.954 . 1 583 72 72 ARG HG2 H 1.265 0.02 1 584 72 72 ARG HG3 H 1.285 . 1 585 72 72 ARG HD2 H 3.183 . 1 586 72 72 ARG HD3 H 3.183 . 1 587 72 72 ARG CA C 58.846 . 1 588 72 72 ARG N N 118.880 0.1 1 589 73 73 GLU HA H 4.920 0.01 1 590 73 73 GLU HG2 H 2.363 0.004 1 591 73 73 GLU HG3 H 2.363 0.004 1 592 74 74 LEU H H 8.672 . 1 593 74 74 LEU HA H 3.908 0.013 1 594 74 74 LEU HB2 H 2.260 0.011 1 595 74 74 LEU HB3 H 2.267 0.005 1 596 74 74 LEU HG H 1.408 . 1 597 74 74 LEU CA C 58.755 . 1 598 74 74 LEU CB C 45.210 0.044 1 599 75 75 SER H H 8.259 0.014 1 600 75 75 SER HA H 5.141 0.024 1 601 75 75 SER HB2 H 4.172 0.029 1 602 75 75 SER HB3 H 4.172 0.029 1 603 75 75 SER HG H 7.450 0.005 1 604 75 75 SER CA C 58.626 0.115 1 605 75 75 SER N N 119.920 0.123 1 606 76 76 LYS H H 7.766 0.009 1 607 76 76 LYS HA H 4.038 0.015 1 608 76 76 LYS HB2 H 2.042 . 1 609 76 76 LYS HB3 H 2.045 0.003 1 610 76 76 LYS HG2 H 1.171 . 1 611 76 76 LYS HG3 H 1.171 . 1 612 76 76 LYS HD2 H 1.661 0.003 1 613 76 76 LYS HD3 H 1.661 0.003 1 614 76 76 LYS HE2 H 2.685 0.0 1 615 76 76 LYS HE3 H 2.685 0.0 1 616 76 76 LYS CA C 55.823 0.026 1 617 76 76 LYS CB C 31.992 0.221 1 618 76 76 LYS N N 118.190 0.149 1 619 77 77 LYS H H 7.764 0.012 1 620 77 77 LYS HA H 4.127 0.006 1 621 77 77 LYS HB2 H 1.853 . 1 622 77 77 LYS HB3 H 1.853 . 1 623 77 77 LYS HG2 H 1.238 . 1 624 77 77 LYS HG3 H 1.238 . 1 625 77 77 LYS HD2 H 1.661 0.01 1 626 77 77 LYS HD3 H 1.661 0.01 1 627 77 77 LYS HE2 H 3.205 0.004 1 628 77 77 LYS HE3 H 3.204 0.004 1 629 77 77 LYS CA C 57.923 0.106 1 630 77 77 LYS CB C 31.578 0.221 1 631 77 77 LYS CG C 24.815 . 1 632 77 77 LYS CD C 29.132 . 1 633 77 77 LYS N N 118.192 0.165 1 634 78 78 TYR H H 7.721 0.013 1 635 78 78 TYR HA H 4.552 0.018 1 636 78 78 TYR HB2 H 2.687 0.017 1 637 78 78 TYR HB3 H 2.685 0.017 1 638 78 78 TYR HD1 H 7.118 . 3 639 78 78 TYR HD2 H 7.118 . 3 640 78 78 TYR HE1 H 6.930 0.015 3 641 78 78 TYR HE2 H 6.930 0.015 3 642 78 78 TYR CA C 58.198 0.107 1 643 78 78 TYR CB C 37.871 0.103 1 644 78 78 TYR N N 116.385 0.109 1 645 79 79 ILE H H 6.971 0.02 1 646 79 79 ILE HA H 3.902 0.014 1 647 79 79 ILE HB H 2.276 0.027 1 648 79 79 ILE HG12 H 1.602 . 1 649 79 79 ILE HG13 H 1.602 . 1 650 79 79 ILE HG2 H 0.904 0.017 1 651 79 79 ILE HD1 H -0.258 . 1 652 79 79 ILE CA C 62.337 0.045 1 653 79 79 ILE CB C 36.903 . 1 654 79 79 ILE N N 120.844 0.114 1 655 80 80 ILE H H 8.894 0.016 1 656 80 80 ILE HA H 4.574 0.031 1 657 80 80 ILE HB H 1.772 0.006 1 658 80 80 ILE HG12 H 1.331 0.012 1 659 80 80 ILE HG13 H 1.331 0.012 1 660 80 80 ILE HG2 H -0.258 0.005 1 661 80 80 ILE HD1 H -0.929 . 1 662 80 80 ILE CA C 60.806 0.035 1 663 80 80 ILE CB C 38.629 . 1 664 80 80 ILE CG2 C 18.459 . 1 665 80 80 ILE N N 122.784 0.188 1 666 81 81 GLY H H 7.491 0.013 1 667 81 81 GLY HA2 H 4.099 0.017 2 668 81 81 GLY HA3 H 4.420 0.043 2 669 81 81 GLY CA C 45.404 0.039 1 670 81 81 GLY N N 110.567 0.133 1 671 82 82 GLU H H 9.118 0.017 1 672 82 82 GLU HA H 5.359 0.025 1 673 82 82 GLU HB2 H 1.786 0.015 1 674 82 82 GLU HB3 H 1.777 0.026 1 675 82 82 GLU HG2 H 2.309 0.019 1 676 82 82 GLU HG3 H 2.309 0.019 1 677 82 82 GLU CA C 54.346 0.052 1 678 82 82 GLU CB C 34.448 0.073 1 679 82 82 GLU N N 118.303 0.203 1 680 83 83 LEU H H 8.880 0.02 1 681 83 83 LEU HA H 4.548 0.011 1 682 83 83 LEU HB2 H 1.389 0.005 1 683 83 83 LEU HB3 H 1.375 0.02 1 684 83 83 LEU HG H 1.829 0.022 1 685 83 83 LEU HD1 H 1.130 0.027 1 686 83 83 LEU HD2 H 1.124 0.025 1 687 83 83 LEU CA C 54.427 0.054 1 688 83 83 LEU CB C 43.139 0.043 1 689 83 83 LEU CD2 C 24.282 . 1 690 83 83 LEU N N 122.946 0.135 1 691 84 84 HIS H H 9.213 0.013 1 692 84 84 HIS HA H 4.660 0.014 1 693 84 84 HIS HB2 H 2.925 0.003 1 694 84 84 HIS HB3 H 2.921 0.007 1 695 84 84 HIS HD1 H 5.761 0.016 1 696 84 84 HIS HD2 H 6.943 0.017 1 697 84 84 HIS CA C 56.807 . 1 698 84 84 HIS N N 131.355 0.174 1 699 85 85 PRO HA H 3.824 0.004 1 700 85 85 PRO HB2 H 2.171 0.019 1 701 85 85 PRO HB3 H 2.171 0.019 1 702 85 85 PRO HG2 H 1.786 . 1 703 85 85 PRO HG3 H 1.786 . 1 704 85 85 PRO HD2 H 3.681 0.023 1 705 85 85 PRO HD3 H 3.681 0.023 1 706 85 85 PRO CA C 65.935 0.04 1 707 85 85 PRO CB C 32.566 0.102 1 708 85 85 PRO CG C 27.485 . 1 709 86 86 ASP H H 11.273 0.021 1 710 86 86 ASP HA H 4.540 0.02 1 711 86 86 ASP HB2 H 2.715 0.013 1 712 86 86 ASP HB3 H 2.716 0.014 1 713 86 86 ASP CA C 56.961 0.123 1 714 86 86 ASP CB C 39.663 0.053 1 715 86 86 ASP N N 121.380 0.115 1 716 87 87 ASP H H 8.267 0.009 1 717 87 87 ASP HA H 4.982 0.029 1 718 87 87 ASP HB2 H 3.027 0.014 2 719 87 87 ASP HB3 H 2.695 0.029 2 720 87 87 ASP CA C 54.467 0.042 1 721 87 87 ASP CB C 43.023 0.049 1 722 87 87 ASP N N 117.547 0.123 1 723 88 88 ARG H H 7.349 0.027 1 724 88 88 ARG HA H 4.034 0.017 1 725 88 88 ARG HB2 H 1.876 0.012 1 726 88 88 ARG HB3 H 1.881 0.01 1 727 88 88 ARG HG2 H 1.286 0.001 1 728 88 88 ARG HG3 H 1.286 0.001 1 729 88 88 ARG HD2 H 2.734 . 1 730 88 88 ARG HD3 H 2.723 0.011 1 731 88 88 ARG HE H 7.593 . 1 732 88 88 ARG HH12 H 6.033 . 1 733 88 88 ARG CA C 59.443 0.049 1 734 88 88 ARG CB C 29.338 . 1 735 88 88 ARG N N 120.045 0.117 1 736 89 89 SER H H 8.580 0.014 1 737 89 89 SER HA H 4.388 0.017 1 738 89 89 SER HB2 H 3.909 0.017 1 739 89 89 SER HB3 H 3.915 0.006 1 740 89 89 SER HG H 5.286 0.018 1 741 89 89 SER CA C 59.348 0.042 1 742 89 89 SER CB C 62.901 0.032 1 743 89 89 SER N N 114.009 0.158 1 744 90 90 LYS H H 7.803 0.012 1 745 90 90 LYS HA H 4.307 0.018 1 746 90 90 LYS HB2 H 1.881 0.012 1 747 90 90 LYS HB3 H 1.881 0.012 1 748 90 90 LYS HG2 H 1.481 0.022 1 749 90 90 LYS HG3 H 1.481 0.022 1 750 90 90 LYS HD2 H 1.578 . 1 751 90 90 LYS HD3 H 1.578 . 1 752 90 90 LYS HE2 H 3.040 0.018 1 753 90 90 LYS HE3 H 3.040 0.018 1 754 90 90 LYS HZ H 7.159 . 1 755 90 90 LYS CA C 57.144 0.072 1 756 90 90 LYS CB C 33.115 0.098 1 757 90 90 LYS CG C 25.806 . 1 758 90 90 LYS CD C 29.505 . 1 759 90 90 LYS CE C 42.411 . 1 760 90 90 LYS N N 121.403 0.154 1 761 91 91 ILE H H 7.495 0.016 1 762 91 91 ILE HA H 4.309 0.015 1 763 91 91 ILE HB H 2.039 0.022 1 764 91 91 ILE HG12 H 1.437 0.024 2 765 91 91 ILE HG13 H 1.042 0.012 2 766 91 91 ILE HG2 H 0.944 . 1 767 91 91 ILE CA C 60.404 0.038 1 768 91 91 ILE CB C 38.331 0.066 1 769 91 91 ILE CG1 C 26.980 . 1 770 91 91 ILE CG2 C 17.942 . 1 771 91 91 ILE CD1 C 13.244 . 1 772 91 91 ILE N N 116.760 0.131 1 773 92 92 ALA H H 8.127 0.014 1 774 92 92 ALA HA H 4.394 0.02 1 775 92 92 ALA HB H 1.439 0.022 1 776 92 92 ALA CA C 52.400 0.086 1 777 92 92 ALA CB C 19.335 0.099 1 778 92 92 ALA N N 127.757 0.144 1 779 93 93 LYS H H 8.436 0.01 1 780 93 93 LYS HA H 4.425 . 1 781 93 93 LYS HB2 H 1.866 0.02 1 782 93 93 LYS HB3 H 1.866 0.02 1 783 93 93 LYS HG2 H 1.456 0.005 1 784 93 93 LYS HG3 H 1.456 0.005 1 785 93 93 LYS HE2 H 3.050 . 2 786 93 93 LYS HE3 H 2.803 . 2 787 93 93 LYS CA C 54.160 0.093 1 788 93 93 LYS CB C 32.336 . 1 789 93 93 LYS N N 122.424 0.146 1 790 94 94 PRO HA H 4.413 0.023 1 791 94 94 PRO HB2 H 2.275 0.006 1 792 94 94 PRO HB3 H 2.275 0.006 1 793 94 94 PRO HG2 H 2.020 0.019 1 794 94 94 PRO HG3 H 2.023 0.019 1 795 94 94 PRO HD2 H 3.749 . 1 796 94 94 PRO HD3 H 3.749 . 1 797 94 94 PRO CA C 63.388 0.031 1 798 94 94 PRO CB C 31.971 0.103 1 799 94 94 PRO CG C 27.532 . 1 800 94 94 PRO CD C 50.635 . 1 801 95 95 SER H H 8.470 0.013 1 802 95 95 SER HA H 4.413 0.026 1 803 95 95 SER HB2 H 3.859 . 2 804 95 95 SER HB3 H 3.933 0.001 2 805 95 95 SER HG H 4.934 0.006 1 806 95 95 SER CA C 58.533 0.05 1 807 95 95 SER CB C 63.679 0.024 1 808 95 95 SER N N 115.856 0.123 1 809 96 96 GLU H H 8.548 0.008 1 810 96 96 GLU HA H 4.420 0.015 1 811 96 96 GLU HB2 H 2.022 0.015 1 812 96 96 GLU HB3 H 2.022 0.015 1 813 96 96 GLU HG2 H 2.277 0.007 1 814 96 96 GLU HG3 H 2.277 0.007 1 815 96 96 GLU CA C 56.446 0.025 1 816 96 96 GLU CB C 30.331 0.051 1 817 96 96 GLU CG C 36.343 . 1 818 96 96 GLU N N 122.961 0.097 1 819 97 97 THR H H 8.292 0.007 1 820 97 97 THR HA H 4.422 0.016 1 821 97 97 THR HB H 4.182 . 1 822 97 97 THR HG1 H 1.307 . 1 823 97 97 THR HG2 H 1.183 0.012 1 824 97 97 THR CA C 61.838 0.047 1 825 97 97 THR CB C 69.774 0.039 1 826 97 97 THR CG2 C 21.803 . 1 827 97 97 THR N N 116.176 0.144 1 828 98 98 LEU H H 8.085 0.022 1 829 98 98 LEU HA H 4.307 0.025 1 830 98 98 LEU HB2 H 1.679 . 1 831 98 98 LEU HB3 H 1.679 . 1 832 98 98 LEU CA C 56.800 0.031 1 833 98 98 LEU CB C 43.050 . 1 834 98 98 LEU N N 131.155 0.142 1 stop_ save_