data_34531 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the water-soluble LU-domain of human Lypd6b protein ; _BMRB_accession_number 34531 _BMRB_flat_file_name bmr34531.str _Entry_type original _Submission_date 2020-07-16 _Accession_date 2020-07-16 _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 Tsarev A. V. . 2 Kulbatskii D. S. . 3 Paramonov A. S. . 4 Lyukmanova E. N. . 5 Shenkarev Z. O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 532 "13C chemical shifts" 373 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2021-01-06 original BMRB . stop_ _Original_release_date 2020-08-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the 3-finger proteins ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tsarev A. V. . 2 Kulbatskii D. S. . 3 Paramonov A. S. . 4 Lyukmanova E. N. . 5 Shenkarev Z. O. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ly6/PLAUR domain-containing protein 6B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 entity_1 _Molecular_mass 11012.296 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MFKCFTCENAGDNYNCNRWA EDKWCPQNTQYCLTVHHFTS HGRSTSITKKCASRSECHFV GCHHSRDSEHTECRSCCEGM ICNVELPTNHTNAVFA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 100 MET 2 101 PHE 3 102 LYS 4 103 CYS 5 104 PHE 6 105 THR 7 106 CYS 8 107 GLU 9 108 ASN 10 109 ALA 11 110 GLY 12 111 ASP 13 112 ASN 14 113 TYR 15 114 ASN 16 115 CYS 17 116 ASN 18 117 ARG 19 118 TRP 20 119 ALA 21 120 GLU 22 121 ASP 23 122 LYS 24 123 TRP 25 124 CYS 26 125 PRO 27 126 GLN 28 127 ASN 29 128 THR 30 129 GLN 31 130 TYR 32 131 CYS 33 132 LEU 34 133 THR 35 134 VAL 36 135 HIS 37 136 HIS 38 137 PHE 39 138 THR 40 139 SER 41 140 HIS 42 141 GLY 43 142 ARG 44 143 SER 45 144 THR 46 145 SER 47 146 ILE 48 147 THR 49 148 LYS 50 149 LYS 51 150 CYS 52 151 ALA 53 152 SER 54 153 ARG 55 154 SER 56 155 GLU 57 156 CYS 58 157 HIS 59 158 PHE 60 159 VAL 61 160 GLY 62 161 CYS 63 162 HIS 64 163 HIS 65 164 SER 66 165 ARG 67 166 ASP 68 167 SER 69 168 GLU 70 169 HIS 71 170 THR 72 171 GLU 73 172 CYS 74 173 ARG 75 174 SER 76 175 CYS 77 176 CYS 78 177 GLU 79 178 GLY 80 179 MET 81 180 ILE 82 181 CYS 83 182 ASN 84 183 VAL 85 184 GLU 86 185 LEU 87 186 PRO 88 187 THR 89 188 ASN 90 189 HIS 91 190 THR 92 191 ASN 93 192 ALA 94 193 VAL 95 194 PHE 96 195 ALA 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 Human 9606 Eukaryota Metazoa Homo sapiens LYPD6B 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' . . . . plasmid pET22b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.2 mM [U-13C; U-15N] lypd6, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name MddNMR _Version . loop_ _Vendor _Address _Electronic_address 'V. Orekhov, V. Jaravine, M. Mayzel, K. Kazimierczuk, Swedish NMR Center, University of Gothenburg' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 3.98.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . 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 Bruker _Model 'AVANCE III' _Field_strength 800 _Details 'with CryoProbe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details 'with CryoProbe' save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2d_1h-13C_TROSY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2d 1h-13C TROSY aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)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' 10 5 mM pH 5.5 0.05 pH pressure 1 . atm temperature 303 0.1 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 TMS C 13 'methyl carbons' ppm 2.7 external indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.0 'ammonium chloride' N 15 nitrogen ppm 0 external indirect . . . 0.1013291 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 '3D 1H-15N NOESY' '3D HNCO' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNHA' '3D HNHB' '3D HCCH-TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-15N HSQC' '2d 1h-13C TROSY aromatic' '3D CBCA(CO)NH' 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 unit_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 1 100 1 MET HA H 4.220 0.000 1 2 100 1 MET HB2 H 1.845 0.000 1 3 100 1 MET HB3 H 1.474 0.000 1 4 100 1 MET HG2 H 2.209 0.000 2 5 100 1 MET HG3 H 2.127 0.000 2 6 100 1 MET HE H 1.451 0.000 1 7 100 1 MET C C 169.038 0.000 1 8 100 1 MET CA C 52.561 0.000 1 9 100 1 MET CB C 30.945 0.000 1 10 100 1 MET CG C 28.027 0.000 1 11 100 1 MET CE C 13.200 0.000 1 12 101 2 PHE H H 9.288 0.000 1 13 101 2 PHE HA H 5.321 0.000 1 14 101 2 PHE HB2 H 2.825 0.000 1 15 101 2 PHE HB3 H 3.292 0.000 1 16 101 2 PHE HD1 H 7.015 0.000 1 17 101 2 PHE HD2 H 7.015 0.000 1 18 101 2 PHE HE1 H 7.246 0.000 1 19 101 2 PHE HE2 H 7.246 0.000 1 20 101 2 PHE HZ H 6.961 0.000 1 21 101 2 PHE C C 168.621 0.000 1 22 101 2 PHE CA C 53.999 0.000 1 23 101 2 PHE CB C 38.238 0.000 1 24 101 2 PHE CD1 C 128.746 0.000 1 25 101 2 PHE CE1 C 129.726 0.000 1 26 101 2 PHE CZ C 128.031 0.000 1 27 101 2 PHE N N 119.659 0.000 1 28 102 3 LYS H H 7.302 0.000 1 29 102 3 LYS HA H 4.744 0.000 1 30 102 3 LYS HB2 H 1.175 0.000 1 31 102 3 LYS HB3 H 1.502 0.000 1 32 102 3 LYS HG2 H 0.899 0.000 2 33 102 3 LYS HG3 H 0.724 0.000 2 34 102 3 LYS HD2 H 0.726 0.000 2 35 102 3 LYS HD3 H 0.635 0.000 2 36 102 3 LYS HE2 H 0.842 0.000 2 37 102 3 LYS HE3 H 1.176 0.000 2 38 102 3 LYS C C 171.825 0.000 1 39 102 3 LYS CA C 52.405 0.000 1 40 102 3 LYS CB C 34.282 0.000 1 41 102 3 LYS CG C 26.283 0.000 1 42 102 3 LYS CD C 22.728 0.000 1 43 102 3 LYS CE C 37.650 0.000 1 44 102 3 LYS N N 119.695 0.000 1 45 103 4 CYS H H 8.327 0.000 1 46 103 4 CYS HA H 4.884 0.000 1 47 103 4 CYS HB2 H 2.287 0.000 1 48 103 4 CYS HB3 H 3.122 0.000 1 49 103 4 CYS C C 173.544 0.000 1 50 103 4 CYS CA C 50.219 0.000 1 51 103 4 CYS CB C 38.959 0.000 1 52 103 4 CYS N N 117.482 0.000 1 53 104 5 PHE H H 8.681 0.000 1 54 104 5 PHE HA H 4.374 0.000 1 55 104 5 PHE HB2 H 2.461 0.000 1 56 104 5 PHE HB3 H 2.776 0.000 1 57 104 5 PHE HD1 H 6.939 0.000 1 58 104 5 PHE HD2 H 6.939 0.000 1 59 104 5 PHE HE1 H 7.151 0.000 1 60 104 5 PHE HE2 H 7.151 0.000 1 61 104 5 PHE HZ H 7.245 0.000 1 62 104 5 PHE C C 173.336 0.000 1 63 104 5 PHE CA C 58.776 0.000 1 64 104 5 PHE CB C 35.815 0.000 1 65 104 5 PHE CD1 C 128.016 0.000 1 66 104 5 PHE CE1 C 126.838 0.000 1 67 104 5 PHE CZ C 129.025 0.000 1 68 104 5 PHE N N 121.627 0.000 1 69 105 6 THR H H 7.601 0.000 1 70 105 6 THR HA H 4.777 0.000 1 71 105 6 THR HB H 4.176 0.000 1 72 105 6 THR HG2 H 1.136 0.000 1 73 105 6 THR C C 169.663 0.000 1 74 105 6 THR CA C 56.735 0.000 1 75 105 6 THR CB C 69.271 0.000 1 76 105 6 THR CG2 C 18.941 0.000 1 77 105 6 THR N N 111.961 0.000 1 78 106 7 CYS H H 8.855 0.000 1 79 106 7 CYS HA H 4.741 0.000 1 80 106 7 CYS HB2 H 3.726 0.000 1 81 106 7 CYS HB3 H 4.037 0.000 1 82 106 7 CYS C C 169.807 0.000 1 83 106 7 CYS CA C 53.076 0.000 1 84 106 7 CYS CB C 45.972 0.000 1 85 106 7 CYS N N 114.556 0.000 1 86 107 8 GLU H H 8.606 0.000 1 87 107 8 GLU HA H 4.796 0.000 1 88 107 8 GLU HB2 H 1.933 0.000 1 89 107 8 GLU HB3 H 1.887 0.000 1 90 107 8 GLU HG2 H 2.166 0.000 2 91 107 8 GLU HG3 H 2.166 0.000 2 92 107 8 GLU C C 171.578 0.000 1 93 107 8 GLU CA C 53.188 0.000 1 94 107 8 GLU CB C 29.231 0.000 1 95 107 8 GLU CG C 33.313 0.000 1 96 107 8 GLU N N 120.299 0.000 1 97 108 9 ASN H H 8.326 0.000 1 98 108 9 ASN HA H 4.241 0.000 1 99 108 9 ASN HB2 H 2.985 0.000 1 100 108 9 ASN HB3 H 2.699 0.000 1 101 108 9 ASN HD21 H 7.504 0.000 2 102 108 9 ASN HD22 H 6.867 0.000 2 103 108 9 ASN C C 172.073 0.000 1 104 108 9 ASN CA C 51.420 0.000 1 105 108 9 ASN CB C 34.472 0.000 1 106 108 9 ASN N N 123.699 0.000 1 107 108 9 ASN ND2 N 113.487 0.000 1 108 109 10 ALA H H 8.996 0.000 1 109 109 10 ALA HA H 4.516 0.000 1 110 109 10 ALA HB H 1.539 0.000 1 111 109 10 ALA C C 175.797 0.000 1 112 109 10 ALA CA C 49.288 0.000 1 113 109 10 ALA CB C 18.822 0.000 1 114 109 10 ALA N N 121.797 0.000 1 115 110 11 GLY H H 8.840 0.000 1 116 110 11 GLY HA2 H 4.101 0.000 2 117 110 11 GLY HA3 H 3.752 0.000 2 118 110 11 GLY C C 170.549 0.000 1 119 110 11 GLY CA C 42.742 0.000 1 120 110 11 GLY N N 105.121 0.000 1 121 111 12 ASP H H 7.293 0.000 1 122 111 12 ASP HA H 4.484 0.000 1 123 111 12 ASP HB2 H 2.865 0.000 1 124 111 12 ASP HB3 H 2.793 0.000 1 125 111 12 ASP C C 172.607 0.000 1 126 111 12 ASP CA C 50.404 0.000 1 127 111 12 ASP CB C 40.392 0.000 1 128 111 12 ASP N N 112.095 0.000 1 129 112 13 ASN H H 8.919 0.000 1 130 112 13 ASN HA H 4.068 0.000 1 131 112 13 ASN HB2 H 2.306 0.000 1 132 112 13 ASN HB3 H 2.517 0.000 1 133 112 13 ASN HD21 H 7.301 0.000 2 134 112 13 ASN HD22 H 7.139 0.000 2 135 112 13 ASN C C 173.453 0.000 1 136 112 13 ASN CA C 53.828 0.000 1 137 112 13 ASN CB C 37.227 0.000 1 138 112 13 ASN N N 120.600 0.000 1 139 112 13 ASN ND2 N 111.864 0.000 1 140 113 14 TYR H H 8.151 0.000 1 141 113 14 TYR HA H 3.899 0.000 1 142 113 14 TYR HB2 H 3.033 0.000 1 143 113 14 TYR HB3 H 2.892 0.000 1 144 113 14 TYR HD1 H 6.985 0.000 1 145 113 14 TYR HD2 H 6.985 0.000 1 146 113 14 TYR HE1 H 6.689 0.000 1 147 113 14 TYR HE2 H 6.689 0.000 1 148 113 14 TYR C C 175.289 0.000 1 149 113 14 TYR CA C 58.450 0.000 1 150 113 14 TYR CB C 34.751 0.000 1 151 113 14 TYR CD1 C 130.603 0.000 1 152 113 14 TYR CE1 C 115.288 0.000 1 153 113 14 TYR N N 118.527 0.000 1 154 114 15 ASN H H 8.916 0.000 1 155 114 15 ASN HA H 4.105 0.000 1 156 114 15 ASN HB2 H 2.845 0.000 1 157 114 15 ASN HB3 H 2.649 0.000 1 158 114 15 ASN HD21 H 8.921 0.000 2 159 114 15 ASN HD22 H 7.112 0.000 2 160 114 15 ASN C C 174.521 0.000 1 161 114 15 ASN CA C 53.765 0.000 1 162 114 15 ASN CB C 36.050 0.000 1 163 114 15 ASN N N 117.488 0.000 1 164 114 15 ASN ND2 N 116.799 0.000 1 165 115 16 CYS H H 7.515 0.000 1 166 115 16 CYS HA H 4.068 0.000 1 167 115 16 CYS HB2 H 2.801 0.000 1 168 115 16 CYS HB3 H 3.183 0.000 1 169 115 16 CYS C C 172.034 0.000 1 170 115 16 CYS CA C 56.906 0.000 1 171 115 16 CYS CB C 41.017 0.000 1 172 115 16 CYS N N 116.946 0.000 1 173 116 17 ASN H H 7.395 0.000 1 174 116 17 ASN HA H 4.072 0.000 1 175 116 17 ASN HB2 H 2.254 0.000 1 176 116 17 ASN HB3 H 1.993 0.000 1 177 116 17 ASN HD21 H 6.932 0.000 2 178 116 17 ASN HD22 H 6.263 0.000 2 179 116 17 ASN C C 174.612 0.000 1 180 116 17 ASN CA C 51.549 0.000 1 181 116 17 ASN CB C 33.608 0.000 1 182 116 17 ASN N N 115.441 0.000 1 183 116 17 ASN ND2 N 105.946 0.000 1 184 117 18 ARG H H 7.770 0.000 1 185 117 18 ARG HA H 3.823 0.000 1 186 117 18 ARG HB2 H 1.241 0.000 1 187 117 18 ARG HB3 H 1.097 0.000 1 188 117 18 ARG HG2 H 0.836 0.000 2 189 117 18 ARG HG3 H 0.612 0.000 2 190 117 18 ARG HD2 H 2.594 0.000 2 191 117 18 ARG HD3 H 2.467 0.000 2 192 117 18 ARG HE H 6.679 0.000 1 193 117 18 ARG C C 174.273 0.000 1 194 117 18 ARG CA C 54.733 0.000 1 195 117 18 ARG CB C 27.180 0.000 1 196 117 18 ARG CG C 23.275 0.000 1 197 117 18 ARG CD C 40.253 0.000 1 198 117 18 ARG N N 119.307 0.000 1 199 117 18 ARG NE N 84.900 0.000 1 200 118 19 TRP H H 7.307 0.000 1 201 118 19 TRP HA H 4.792 0.000 1 202 118 19 TRP HB2 H 3.570 0.000 1 203 118 19 TRP HB3 H 3.276 0.000 1 204 118 19 TRP HD1 H 7.395 0.000 1 205 118 19 TRP HE1 H 9.977 0.000 1 206 118 19 TRP HE3 H 7.667 0.000 1 207 118 19 TRP HZ2 H 7.392 0.000 1 208 118 19 TRP HZ3 H 7.063 0.000 1 209 118 19 TRP HH2 H 7.137 0.000 1 210 118 19 TRP C C 173.088 0.000 1 211 118 19 TRP CA C 53.525 0.000 1 212 118 19 TRP CB C 26.242 0.000 1 213 118 19 TRP CD1 C 125.432 0.000 1 214 118 19 TRP CE3 C 118.463 0.000 1 215 118 19 TRP CZ2 C 111.794 0.000 1 216 118 19 TRP CZ3 C 119.223 0.000 1 217 118 19 TRP CH2 C 121.865 0.000 1 218 118 19 TRP N N 118.419 0.000 1 219 118 19 TRP NE1 N 128.058 0.000 1 220 119 20 ALA H H 7.491 0.000 1 221 119 20 ALA HA H 4.464 0.000 1 222 119 20 ALA HB H 1.610 0.000 1 223 119 20 ALA C C 175.055 0.000 1 224 119 20 ALA CA C 49.954 0.000 1 225 119 20 ALA CB C 17.215 0.000 1 226 119 20 ALA N N 123.956 0.000 1 227 120 21 GLU H H 8.397 0.000 1 228 120 21 GLU HA H 4.138 0.000 1 229 120 21 GLU HB2 H 1.897 0.000 2 230 120 21 GLU HB3 H 1.897 0.000 2 231 120 21 GLU HG2 H 2.307 0.000 2 232 120 21 GLU HG3 H 2.192 0.000 2 233 120 21 GLU C C 173.674 0.000 1 234 120 21 GLU CA C 53.808 0.000 1 235 120 21 GLU CB C 28.052 0.000 1 236 120 21 GLU CG C 33.610 0.000 1 237 120 21 GLU N N 121.715 0.000 1 238 121 22 ASP H H 8.705 0.000 1 239 121 22 ASP HA H 4.379 0.000 1 240 121 22 ASP HB2 H 2.594 0.000 1 241 121 22 ASP HB3 H 2.364 0.000 1 242 121 22 ASP C C 172.047 0.000 1 243 121 22 ASP CA C 50.859 0.000 1 244 121 22 ASP CB C 37.010 0.000 1 245 121 22 ASP N N 123.538 0.000 1 246 122 23 LYS H H 7.310 0.000 1 247 122 23 LYS HA H 4.355 0.000 1 248 122 23 LYS HB2 H 1.690 0.000 2 249 122 23 LYS HB3 H 1.534 0.000 2 250 122 23 LYS HG2 H 1.252 0.000 2 251 122 23 LYS HG3 H 1.252 0.000 2 252 122 23 LYS HD2 H 1.583 0.000 2 253 122 23 LYS HD3 H 1.583 0.000 2 254 122 23 LYS HE2 H 2.929 0.000 2 255 122 23 LYS HE3 H 2.929 0.000 2 256 122 23 LYS C C 172.463 0.000 1 257 122 23 LYS CA C 51.916 0.000 1 258 122 23 LYS CB C 32.602 0.000 1 259 122 23 LYS CG C 21.636 0.000 1 260 122 23 LYS CD C 26.470 0.000 1 261 122 23 LYS CE C 39.511 0.000 1 262 122 23 LYS N N 121.398 0.000 1 263 123 24 TRP H H 8.078 0.000 1 264 123 24 TRP HA H 4.363 0.000 1 265 123 24 TRP HB2 H 3.185 0.000 1 266 123 24 TRP HB3 H 2.862 0.000 1 267 123 24 TRP HD1 H 7.268 0.000 1 268 123 24 TRP HE1 H 10.051 0.000 1 269 123 24 TRP HE3 H 7.306 0.000 1 270 123 24 TRP HZ2 H 7.420 0.000 1 271 123 24 TRP HZ3 H 6.707 0.000 1 272 123 24 TRP HH2 H 7.127 0.000 1 273 123 24 TRP C C 174.703 0.000 1 274 123 24 TRP CA C 54.134 0.000 1 275 123 24 TRP CB C 27.430 0.000 1 276 123 24 TRP CD1 C 125.622 0.000 1 277 123 24 TRP CE3 C 118.675 0.000 1 278 123 24 TRP CZ2 C 112.093 0.000 1 279 123 24 TRP CZ3 C 118.178 0.000 1 280 123 24 TRP CH2 C 121.693 0.000 1 281 123 24 TRP N N 121.871 0.000 1 282 123 24 TRP NE1 N 129.152 0.000 1 283 124 25 CYS H H 8.933 0.000 1 284 124 25 CYS HA H 4.930 0.000 1 285 124 25 CYS HB2 H 1.632 0.000 1 286 124 25 CYS HB3 H 3.088 0.000 1 287 124 25 CYS CA C 49.510 0.000 1 288 124 25 CYS CB C 33.177 0.000 1 289 124 25 CYS N N 121.266 0.000 1 290 125 26 PRO HA H 4.533 0.000 1 291 125 26 PRO HB2 H 2.406 0.000 2 292 125 26 PRO HB3 H 2.031 0.000 2 293 125 26 PRO HG2 H 2.057 0.000 2 294 125 26 PRO HG3 H 2.057 0.000 2 295 125 26 PRO HD2 H 4.038 0.000 2 296 125 26 PRO HD3 H 3.434 0.000 2 297 125 26 PRO C C 175.120 0.000 1 298 125 26 PRO CA C 59.845 0.000 1 299 125 26 PRO CB C 29.973 0.000 1 300 125 26 PRO CG C 24.871 0.000 1 301 125 26 PRO CD C 47.580 0.000 1 302 126 27 GLN H H 8.840 0.000 1 303 126 27 GLN HA H 4.137 0.000 1 304 126 27 GLN HB2 H 2.055 0.000 2 305 126 27 GLN HB3 H 2.055 0.000 2 306 126 27 GLN HG2 H 2.424 0.000 2 307 126 27 GLN HG3 H 2.424 0.000 2 308 126 27 GLN HE21 H 7.504 0.000 2 309 126 27 GLN HE22 H 6.792 0.000 2 310 126 27 GLN C C 172.945 0.000 1 311 126 27 GLN CA C 55.458 0.000 1 312 126 27 GLN CB C 25.893 0.000 1 313 126 27 GLN CG C 31.014 0.000 1 314 126 27 GLN N N 120.914 0.000 1 315 126 27 GLN NE2 N 111.976 0.000 1 316 127 28 ASN H H 8.265 0.000 1 317 127 28 ASN HA H 4.642 0.000 1 318 127 28 ASN HB2 H 3.082 0.000 1 319 127 28 ASN HB3 H 2.806 0.000 1 320 127 28 ASN HD21 H 7.527 0.000 2 321 127 28 ASN HD22 H 6.731 0.000 2 322 127 28 ASN C C 172.177 0.000 1 323 127 28 ASN CA C 50.635 0.000 1 324 127 28 ASN CB C 34.188 0.000 1 325 127 28 ASN N N 114.120 0.000 1 326 127 28 ASN ND2 N 111.469 0.000 1 327 128 29 THR H H 7.587 0.000 1 328 128 29 THR HA H 4.258 0.000 1 329 128 29 THR HB H 4.176 0.000 1 330 128 29 THR HG2 H 0.951 0.000 1 331 128 29 THR C C 170.588 0.000 1 332 128 29 THR CA C 58.309 0.000 1 333 128 29 THR CB C 69.583 0.000 1 334 128 29 THR CG2 C 20.386 0.000 1 335 128 29 THR N N 108.469 0.000 1 336 129 30 GLN H H 7.819 0.000 1 337 129 30 GLN HA H 4.346 0.000 1 338 129 30 GLN HB2 H 1.366 0.000 1 339 129 30 GLN HB3 H 1.573 0.000 1 340 129 30 GLN HG2 H 1.910 0.000 2 341 129 30 GLN HG3 H 1.910 0.000 2 342 129 30 GLN HE21 H 7.233 0.000 2 343 129 30 GLN HE22 H 6.410 0.000 2 344 129 30 GLN C C 170.914 0.000 1 345 129 30 GLN CA C 54.280 0.000 1 346 129 30 GLN CB C 29.713 0.000 1 347 129 30 GLN CG C 31.325 0.000 1 348 129 30 GLN N N 117.085 0.000 1 349 129 30 GLN NE2 N 111.259 0.000 1 350 130 31 TYR H H 8.550 0.000 1 351 130 31 TYR HA H 5.148 0.000 1 352 130 31 TYR HB2 H 2.503 0.000 1 353 130 31 TYR HB3 H 3.159 0.000 1 354 130 31 TYR HD1 H 6.746 0.000 1 355 130 31 TYR HD2 H 6.746 0.000 1 356 130 31 TYR HE1 H 6.615 0.000 1 357 130 31 TYR HE2 H 6.615 0.000 1 358 130 31 TYR C C 172.216 0.000 1 359 130 31 TYR CA C 53.293 0.000 1 360 130 31 TYR CB C 41.679 0.000 1 361 130 31 TYR CD1 C 130.714 0.000 1 362 130 31 TYR CE1 C 115.004 0.000 1 363 130 31 TYR N N 117.497 0.000 1 364 131 32 CYS H H 9.332 0.000 1 365 131 32 CYS HA H 5.728 0.000 1 366 131 32 CYS HB2 H 3.204 0.000 1 367 131 32 CYS HB3 H 3.072 0.000 1 368 131 32 CYS C C 171.487 0.000 1 369 131 32 CYS CA C 50.426 0.000 1 370 131 32 CYS CB C 35.571 0.000 1 371 131 32 CYS N N 116.484 0.000 1 372 132 33 LEU H H 9.493 0.000 1 373 132 33 LEU HA H 5.466 0.000 1 374 132 33 LEU HB2 H 1.659 0.000 1 375 132 33 LEU HB3 H 1.438 0.000 1 376 132 33 LEU HG H 1.461 0.000 1 377 132 33 LEU HD1 H 0.895 0.000 2 378 132 33 LEU HD2 H 0.763 0.000 2 379 132 33 LEU C C 173.362 0.000 1 380 132 33 LEU CA C 51.824 0.000 1 381 132 33 LEU CB C 43.639 0.000 1 382 132 33 LEU CG C 25.397 0.000 1 383 132 33 LEU CD1 C 21.590 0.000 1 384 132 33 LEU CD2 C 24.065 0.000 1 385 132 33 LEU N N 129.221 0.000 1 386 133 34 THR H H 8.893 0.000 1 387 133 34 THR HA H 5.039 0.000 1 388 133 34 THR HB H 3.953 0.000 1 389 133 34 THR HG2 H 1.067 0.000 1 390 133 34 THR C C 169.624 0.000 1 391 133 34 THR CA C 59.772 0.000 1 392 133 34 THR CB C 67.849 0.000 1 393 133 34 THR CG2 C 21.351 0.000 1 394 133 34 THR N N 122.073 0.000 1 395 134 35 VAL H H 9.743 0.000 1 396 134 35 VAL HA H 4.575 0.000 1 397 134 35 VAL HB H 2.092 0.000 1 398 134 35 VAL HG1 H 0.911 0.000 2 399 134 35 VAL HG2 H 0.911 0.000 2 400 134 35 VAL C C 171.434 0.000 1 401 134 35 VAL CA C 59.011 0.000 1 402 134 35 VAL CB C 31.212 0.000 1 403 134 35 VAL CG1 C 18.906 0.000 1 404 134 35 VAL CG2 C 17.332 0.000 1 405 134 35 VAL N N 126.725 0.000 1 406 135 36 HIS H H 9.351 0.000 1 407 135 36 HIS HA H 5.593 0.000 1 408 135 36 HIS HB2 H 3.357 0.000 1 409 135 36 HIS HB3 H 2.615 0.000 1 410 135 36 HIS C C 170.406 0.000 1 411 135 36 HIS CA C 49.760 0.000 1 412 135 36 HIS CB C 30.596 0.000 1 413 135 36 HIS N N 127.107 0.000 1 414 136 37 HIS H H 9.500 0.000 1 415 136 37 HIS HA H 5.507 0.000 1 416 136 37 HIS HB2 H 3.049 0.000 1 417 136 37 HIS HB3 H 3.265 0.000 1 418 136 37 HIS HD2 H 7.086 0.000 1 419 136 37 HIS C C 171.825 0.000 1 420 136 37 HIS CA C 51.866 0.000 1 421 136 37 HIS CB C 28.992 0.000 1 422 136 37 HIS CD2 C 117.367 0.000 1 423 136 37 HIS N N 127.350 0.000 1 424 137 38 PHE H H 8.558 0.000 1 425 137 38 PHE HA H 5.433 0.000 1 426 137 38 PHE HB2 H 2.896 0.000 1 427 137 38 PHE HB3 H 2.736 0.000 1 428 137 38 PHE HD1 H 6.236 0.000 1 429 137 38 PHE HD2 H 6.236 0.000 1 430 137 38 PHE HE1 H 6.899 0.000 1 431 137 38 PHE HE2 H 6.899 0.000 1 432 137 38 PHE HZ H 7.166 0.000 1 433 137 38 PHE C C 171.526 0.000 1 434 137 38 PHE CA C 53.122 0.000 1 435 137 38 PHE CB C 38.086 0.000 1 436 137 38 PHE CD1 C 130.019 0.000 1 437 137 38 PHE CE1 C 127.650 0.000 1 438 137 38 PHE CZ C 126.904 0.000 1 439 137 38 PHE N N 119.206 0.000 1 440 138 39 THR H H 8.695 0.000 1 441 138 39 THR HA H 5.012 0.000 1 442 138 39 THR HB H 4.506 0.000 1 443 138 39 THR HG2 H 1.165 0.000 1 444 138 39 THR C C 173.388 0.000 1 445 138 39 THR CA C 56.874 0.000 1 446 138 39 THR CB C 68.945 0.000 1 447 138 39 THR CG2 C 18.680 0.000 1 448 138 39 THR N N 111.163 0.000 1 449 139 40 SER H H 8.394 0.000 1 450 139 40 SER HA H 4.245 0.000 1 451 139 40 SER HB2 H 3.806 0.000 2 452 139 40 SER HB3 H 3.806 0.000 2 453 139 40 SER CA C 57.269 0.000 1 454 139 40 SER CB C 60.305 0.000 1 455 139 40 SER N N 116.108 0.000 1 456 141 42 GLY H H 8.324 0.000 1 457 141 42 GLY HA2 H 3.887 0.000 2 458 141 42 GLY HA3 H 3.887 0.000 2 459 141 42 GLY C C 171.226 0.000 1 460 141 42 GLY CA C 42.588 0.000 1 461 141 42 GLY N N 109.455 0.000 1 462 142 43 ARG H H 8.198 0.000 1 463 142 43 ARG HA H 4.346 0.000 1 464 142 43 ARG HB2 H 1.811 0.000 1 465 142 43 ARG HB3 H 1.705 0.000 1 466 142 43 ARG HG2 H 1.582 0.000 2 467 142 43 ARG HG3 H 1.582 0.000 2 468 142 43 ARG HD2 H 3.111 0.000 2 469 142 43 ARG HD3 H 3.111 0.000 2 470 142 43 ARG HE H 7.530 0.000 1 471 142 43 ARG C C 173.740 0.000 1 472 142 43 ARG CA C 53.323 0.000 1 473 142 43 ARG CB C 28.280 0.000 1 474 142 43 ARG CG C 24.316 0.000 1 475 142 43 ARG CD C 40.565 0.000 1 476 142 43 ARG N N 120.498 0.000 1 477 142 43 ARG NE N 84.142 0.000 1 478 143 44 SER H H 8.399 0.000 1 479 143 44 SER HA H 4.478 0.000 1 480 143 44 SER HB2 H 3.794 0.000 2 481 143 44 SER HB3 H 3.794 0.000 2 482 143 44 SER C C 172.138 0.000 1 483 143 44 SER CA C 55.610 0.000 1 484 143 44 SER CB C 61.112 0.000 1 485 143 44 SER N N 117.119 0.000 1 486 144 45 THR H H 8.189 0.000 1 487 144 45 THR HA H 4.377 0.000 1 488 144 45 THR HB H 4.213 0.000 1 489 144 45 THR HG2 H 1.147 0.000 1 490 144 45 THR C C 171.799 0.000 1 491 144 45 THR CA C 58.949 0.000 1 492 144 45 THR CB C 67.024 0.000 1 493 144 45 THR CG2 C 19.051 0.000 1 494 144 45 THR N N 115.630 0.000 1 495 145 46 SER H H 8.244 0.000 1 496 145 46 SER HA H 4.359 0.000 1 497 145 46 SER HB2 H 3.737 0.000 2 498 145 46 SER HB3 H 3.737 0.000 2 499 145 46 SER CA C 55.686 0.000 1 500 145 46 SER CB C 60.985 0.000 1 501 145 46 SER N N 117.816 0.000 1 502 146 47 ILE HA H 5.141 0.000 1 503 146 47 ILE HB H 1.400 0.000 1 504 146 47 ILE HG12 H 1.546 0.000 2 505 146 47 ILE HG13 H 0.875 0.000 2 506 146 47 ILE HG2 H 0.748 0.000 1 507 146 47 ILE HD1 H 0.521 0.000 1 508 146 47 ILE C C 171.851 0.000 1 509 146 47 ILE CA C 57.599 0.000 1 510 146 47 ILE CB C 40.110 0.000 1 511 146 47 ILE CG1 C 25.859 0.000 1 512 146 47 ILE CG2 C 16.125 0.000 1 513 146 47 ILE CD1 C 12.691 0.000 1 514 147 48 THR H H 9.021 0.000 1 515 147 48 THR HA H 4.885 0.000 1 516 147 48 THR HB H 3.910 0.000 1 517 147 48 THR HG2 H 1.346 0.000 1 518 147 48 THR C C 169.533 0.000 1 519 147 48 THR CA C 58.885 0.000 1 520 147 48 THR CB C 70.463 0.000 1 521 147 48 THR CG2 C 18.605 0.000 1 522 147 48 THR N N 123.341 0.000 1 523 148 49 LYS H H 9.053 0.000 1 524 148 49 LYS HA H 5.626 0.000 1 525 148 49 LYS HB2 H 1.830 0.000 1 526 148 49 LYS HB3 H 1.546 0.000 1 527 148 49 LYS HG2 H 1.973 0.000 2 528 148 49 LYS HG3 H 1.378 0.000 2 529 148 49 LYS HD2 H 1.825 0.000 2 530 148 49 LYS HD3 H 1.162 0.000 2 531 148 49 LYS HE2 H 2.602 0.000 2 532 148 49 LYS HE3 H 2.602 0.000 2 533 148 49 LYS C C 173.414 0.000 1 534 148 49 LYS CA C 52.575 0.000 1 535 148 49 LYS CB C 34.607 0.000 1 536 148 49 LYS CG C 28.118 0.000 1 537 148 49 LYS CD C 23.703 0.000 1 538 148 49 LYS CE C 39.509 0.000 1 539 148 49 LYS N N 126.964 0.000 1 540 149 50 LYS H H 8.894 0.000 1 541 149 50 LYS HA H 4.883 0.000 1 542 149 50 LYS HB2 H 1.929 0.000 1 543 149 50 LYS HB3 H 2.045 0.000 1 544 149 50 LYS HG2 H 1.350 0.000 2 545 149 50 LYS HG3 H 1.203 0.000 2 546 149 50 LYS HD2 H 1.793 0.000 2 547 149 50 LYS HD3 H 1.585 0.000 2 548 149 50 LYS HE2 H 2.990 0.000 2 549 149 50 LYS HE3 H 2.990 0.000 2 550 149 50 LYS C C 172.268 0.000 1 551 149 50 LYS CA C 52.795 0.000 1 552 149 50 LYS CB C 32.488 0.000 1 553 149 50 LYS CG C 19.731 0.000 1 554 149 50 LYS CD C 26.009 0.000 1 555 149 50 LYS CE C 38.217 0.000 1 556 149 50 LYS N N 117.334 0.000 1 557 150 51 CYS H H 8.811 0.000 1 558 150 51 CYS HA H 5.401 0.000 1 559 150 51 CYS HB2 H 3.192 0.000 1 560 150 51 CYS HB3 H 3.111 0.000 1 561 150 51 CYS C C 172.815 0.000 1 562 150 51 CYS CA C 55.138 0.000 1 563 150 51 CYS CB C 39.842 0.000 1 564 150 51 CYS N N 121.427 0.000 1 565 151 52 ALA H H 9.787 0.000 1 566 151 52 ALA HA H 5.218 0.000 1 567 151 52 ALA HB H 1.393 0.000 1 568 151 52 ALA C C 174.065 0.000 1 569 151 52 ALA CA C 48.494 0.000 1 570 151 52 ALA CB C 23.327 0.000 1 571 151 52 ALA N N 126.520 0.000 1 572 152 53 SER H H 9.350 0.000 1 573 152 53 SER HA H 4.884 0.000 1 574 152 53 SER HB2 H 4.410 0.000 1 575 152 53 SER HB3 H 4.114 0.000 1 576 152 53 SER C C 172.346 0.000 1 577 152 53 SER CA C 54.232 0.000 1 578 152 53 SER CB C 63.216 0.000 1 579 152 53 SER N N 119.638 0.000 1 580 153 54 ARG H H 8.930 0.000 1 581 153 54 ARG HA H 3.798 0.000 1 582 153 54 ARG HB2 H 1.926 0.000 2 583 153 54 ARG HB3 H 1.926 0.000 2 584 153 54 ARG HG2 H 1.605 0.000 2 585 153 54 ARG HG3 H 1.605 0.000 2 586 153 54 ARG HD2 H 3.180 0.000 2 587 153 54 ARG HD3 H 3.180 0.000 2 588 153 54 ARG HE H 7.145 0.000 1 589 153 54 ARG C C 176.631 0.000 1 590 153 54 ARG CA C 57.567 0.000 1 591 153 54 ARG CB C 27.355 0.000 1 592 153 54 ARG CG C 24.788 0.000 1 593 153 54 ARG CD C 40.520 0.000 1 594 153 54 ARG N N 120.091 0.000 1 595 153 54 ARG NE N 84.549 0.000 1 596 154 55 SER H H 8.402 0.000 1 597 154 55 SER HA H 3.955 0.000 1 598 154 55 SER HB2 H 3.856 0.000 2 599 154 55 SER HB3 H 3.856 0.000 2 600 154 55 SER C C 174.352 0.000 1 601 154 55 SER CA C 58.670 0.000 1 602 154 55 SER CB C 59.596 0.000 1 603 154 55 SER N N 113.566 0.000 1 604 155 56 GLU H H 7.549 0.000 1 605 155 56 GLU HA H 4.214 0.000 1 606 155 56 GLU HB2 H 2.337 0.000 1 607 155 56 GLU HB3 H 2.104 0.000 1 608 155 56 GLU HG2 H 2.356 0.000 2 609 155 56 GLU HG3 H 2.220 0.000 2 610 155 56 GLU C C 174.925 0.000 1 611 155 56 GLU CA C 55.799 0.000 1 612 155 56 GLU CB C 28.262 0.000 1 613 155 56 GLU CG C 35.415 0.000 1 614 155 56 GLU N N 121.324 0.000 1 615 156 57 CYS H H 7.379 0.000 1 616 156 57 CYS HA H 4.313 0.000 1 617 156 57 CYS HB2 H 2.753 0.000 1 618 156 57 CYS HB3 H 2.364 0.000 1 619 156 57 CYS C C 170.848 0.000 1 620 156 57 CYS CA C 52.851 0.000 1 621 156 57 CYS CB C 38.658 0.000 1 622 156 57 CYS N N 115.784 0.000 1 623 157 58 HIS H H 7.361 0.000 1 624 157 58 HIS HA H 4.337 0.000 1 625 157 58 HIS HB2 H 3.101 0.000 1 626 157 58 HIS HB3 H 2.945 0.000 1 627 157 58 HIS HD2 H 6.677 0.000 1 628 157 58 HIS C C 172.073 0.000 1 629 157 58 HIS CA C 55.070 0.000 1 630 157 58 HIS CB C 26.476 0.000 1 631 157 58 HIS CD2 C 117.248 0.000 1 632 157 58 HIS N N 117.841 0.000 1 633 158 59 PHE H H 7.669 0.000 1 634 158 59 PHE HA H 4.767 0.000 1 635 158 59 PHE HB2 H 2.828 0.000 1 636 158 59 PHE HB3 H 2.969 0.000 1 637 158 59 PHE HD1 H 7.101 0.000 1 638 158 59 PHE HD2 H 7.101 0.000 1 639 158 59 PHE HE1 H 6.972 0.000 1 640 158 59 PHE HE2 H 6.972 0.000 1 641 158 59 PHE HZ H 6.952 0.000 1 642 158 59 PHE C C 171.734 0.000 1 643 158 59 PHE CA C 53.698 0.000 1 644 158 59 PHE CB C 35.792 0.000 1 645 158 59 PHE CD1 C 128.995 0.000 1 646 158 59 PHE CE1 C 128.068 0.000 1 647 158 59 PHE CZ C 126.494 0.000 1 648 158 59 PHE N N 117.854 0.000 1 649 159 60 VAL H H 7.497 0.000 1 650 159 60 VAL HA H 4.162 0.000 1 651 159 60 VAL HB H 2.096 0.000 1 652 159 60 VAL HG1 H 0.741 0.000 2 653 159 60 VAL HG2 H 0.775 0.000 2 654 159 60 VAL C C 172.177 0.000 1 655 159 60 VAL CA C 57.886 0.000 1 656 159 60 VAL CB C 31.442 0.000 1 657 159 60 VAL CG1 C 19.515 0.000 1 658 159 60 VAL CG2 C 15.354 0.000 1 659 159 60 VAL N N 116.852 0.000 1 660 160 61 GLY H H 8.186 0.000 1 661 160 61 GLY HA2 H 4.573 0.000 2 662 160 61 GLY HA3 H 3.888 0.000 2 663 160 61 GLY C C 171.565 0.000 1 664 160 61 GLY CA C 40.920 0.000 1 665 160 61 GLY N N 108.968 0.000 1 666 161 62 CYS H H 8.755 0.000 1 667 161 62 CYS HA H 5.860 0.000 1 668 161 62 CYS HB2 H 2.895 0.000 1 669 161 62 CYS HB3 H 2.485 0.000 1 670 161 62 CYS C C 170.887 0.000 1 671 161 62 CYS CA C 52.871 0.000 1 672 161 62 CYS CB C 44.994 0.000 1 673 161 62 CYS N N 117.159 0.000 1 674 162 63 HIS H H 8.944 0.000 1 675 162 63 HIS HA H 4.818 0.000 1 676 162 63 HIS HB2 H 3.214 0.000 1 677 162 63 HIS HB3 H 3.031 0.000 1 678 162 63 HIS CA C 51.745 0.000 1 679 162 63 HIS CB C 28.932 0.000 1 680 162 63 HIS N N 118.373 0.000 1 681 163 64 HIS HA H 5.029 0.000 1 682 163 64 HIS HB2 H 3.204 0.000 2 683 163 64 HIS HB3 H 3.056 0.000 2 684 163 64 HIS HD2 H 7.162 0.000 1 685 163 64 HIS C C 171.916 0.000 1 686 163 64 HIS CA C 52.324 0.000 1 687 163 64 HIS CB C 27.428 0.000 1 688 163 64 HIS CD2 C 118.079 0.000 1 689 164 65 SER H H 8.569 0.000 1 690 164 65 SER HA H 4.455 0.000 1 691 164 65 SER HB2 H 3.795 0.000 1 692 164 65 SER HB3 H 3.896 0.000 1 693 164 65 SER C C 172.489 0.000 1 694 164 65 SER CA C 55.229 0.000 1 695 164 65 SER CB C 60.973 0.000 1 696 164 65 SER N N 119.478 0.000 1 697 165 66 ARG H H 8.738 0.000 1 698 165 66 ARG HA H 4.047 0.000 1 699 165 66 ARG HB2 H 1.813 0.000 2 700 165 66 ARG HB3 H 1.813 0.000 2 701 165 66 ARG HG2 H 1.608 0.000 2 702 165 66 ARG HG3 H 1.608 0.000 2 703 165 66 ARG HD2 H 3.123 0.000 2 704 165 66 ARG HD3 H 3.123 0.000 2 705 165 66 ARG HE H 7.174 0.000 1 706 165 66 ARG C C 173.896 0.000 1 707 165 66 ARG CA C 55.981 0.000 1 708 165 66 ARG CB C 27.323 0.000 1 709 165 66 ARG CG C 24.325 0.000 1 710 165 66 ARG CD C 40.497 0.000 1 711 165 66 ARG N N 123.146 0.000 1 712 165 66 ARG NE N 84.321 0.000 1 713 166 67 ASP H H 8.240 0.000 1 714 166 67 ASP HA H 4.554 0.000 1 715 166 67 ASP HB2 H 2.907 0.000 1 716 166 67 ASP HB3 H 2.698 0.000 1 717 166 67 ASP C C 173.036 0.000 1 718 166 67 ASP CA C 51.030 0.000 1 719 166 67 ASP CB C 38.236 0.000 1 720 166 67 ASP N N 116.650 0.000 1 721 167 68 SER H H 7.934 0.000 1 722 167 68 SER HA H 4.015 0.000 1 723 167 68 SER HB2 H 3.853 0.000 1 724 167 68 SER HB3 H 3.730 0.000 1 725 167 68 SER C C 171.578 0.000 1 726 167 68 SER CA C 56.594 0.000 1 727 167 68 SER CB C 60.731 0.000 1 728 167 68 SER N N 111.972 0.000 1 729 168 69 GLU H H 8.314 0.000 1 730 168 69 GLU HA H 4.271 0.000 1 731 168 69 GLU HB2 H 1.996 0.000 1 732 168 69 GLU HB3 H 1.856 0.000 1 733 168 69 GLU HG2 H 2.093 0.000 2 734 168 69 GLU HG3 H 2.093 0.000 2 735 168 69 GLU C C 173.127 0.000 1 736 168 69 GLU CA C 53.976 0.000 1 737 168 69 GLU CB C 27.167 0.000 1 738 168 69 GLU CG C 33.287 0.000 1 739 168 69 GLU N N 120.093 0.000 1 740 169 70 HIS H H 7.904 0.000 1 741 169 70 HIS HA H 4.831 0.000 1 742 169 70 HIS HB2 H 3.020 0.000 2 743 169 70 HIS HB3 H 3.020 0.000 2 744 169 70 HIS HD2 H 7.035 0.000 1 745 169 70 HIS C C 171.539 0.000 1 746 169 70 HIS CA C 53.138 0.000 1 747 169 70 HIS CB C 28.653 0.000 1 748 169 70 HIS CD2 C 117.173 0.000 1 749 169 70 HIS N N 117.367 0.000 1 750 170 71 THR H H 8.499 0.000 1 751 170 71 THR HA H 4.382 0.000 1 752 170 71 THR HB H 2.210 0.000 1 753 170 71 THR HG2 H 0.706 0.000 1 754 170 71 THR C C 168.335 0.000 1 755 170 71 THR CA C 59.460 0.000 1 756 170 71 THR CB C 67.792 0.000 1 757 170 71 THR CG2 C 20.750 0.000 1 758 170 71 THR N N 121.294 0.000 1 759 171 72 GLU H H 8.234 0.000 1 760 171 72 GLU HA H 4.934 0.000 1 761 171 72 GLU HB2 H 1.648 0.000 2 762 171 72 GLU HB3 H 1.648 0.000 2 763 171 72 GLU HG2 H 1.409 0.000 2 764 171 72 GLU HG3 H 1.409 0.000 2 765 171 72 GLU C C 173.114 0.000 1 766 171 72 GLU CA C 51.316 0.000 1 767 171 72 GLU CB C 30.381 0.000 1 768 171 72 GLU N N 124.872 0.000 1 769 172 73 CYS H H 9.268 0.000 1 770 172 73 CYS HA H 5.711 0.000 1 771 172 73 CYS HB2 H 2.923 0.000 1 772 172 73 CYS HB3 H 2.721 0.000 1 773 172 73 CYS C C 170.275 0.000 1 774 172 73 CYS CA C 52.478 0.000 1 775 172 73 CYS CB C 44.695 0.000 1 776 172 73 CYS N N 123.751 0.000 1 777 173 74 ARG H H 8.817 0.000 1 778 173 74 ARG HA H 5.712 0.000 1 779 173 74 ARG HB2 H 1.746 0.000 1 780 173 74 ARG HB3 H 1.821 0.000 1 781 173 74 ARG HG2 H 1.593 0.000 2 782 173 74 ARG HG3 H 1.593 0.000 2 783 173 74 ARG HD2 H 3.186 0.000 2 784 173 74 ARG HD3 H 3.069 0.000 2 785 173 74 ARG HE H 7.190 0.000 1 786 173 74 ARG C C 172.567 0.000 1 787 173 74 ARG CA C 51.479 0.000 1 788 173 74 ARG CB C 32.424 0.000 1 789 173 74 ARG CG C 26.260 0.000 1 790 173 74 ARG CD C 40.879 0.000 1 791 173 74 ARG N N 121.308 0.000 1 792 173 74 ARG NE N 84.416 0.000 1 793 174 75 SER H H 9.083 0.000 1 794 174 75 SER HA H 4.768 0.000 1 795 174 75 SER HB2 H 3.682 0.000 1 796 174 75 SER HB3 H 4.012 0.000 1 797 174 75 SER C C 169.754 0.000 1 798 174 75 SER CA C 53.925 0.000 1 799 174 75 SER CB C 64.052 0.000 1 800 174 75 SER N N 115.924 0.000 1 801 175 76 CYS H H 8.445 0.000 1 802 175 76 CYS HA H 5.908 0.000 1 803 175 76 CYS HB2 H 3.073 0.000 1 804 175 76 CYS HB3 H 2.487 0.000 1 805 175 76 CYS C C 169.715 0.000 1 806 175 76 CYS CA C 52.427 0.000 1 807 175 76 CYS CB C 46.621 0.000 1 808 175 76 CYS N N 117.760 0.000 1 809 176 77 CYS H H 8.928 0.000 1 810 176 77 CYS HA H 5.204 0.000 1 811 176 77 CYS HB2 H 3.438 0.000 1 812 176 77 CYS HB3 H 3.087 0.000 1 813 176 77 CYS C C 168.908 0.000 1 814 176 77 CYS CA C 50.338 0.000 1 815 176 77 CYS CB C 41.788 0.000 1 816 176 77 CYS N N 115.991 0.000 1 817 177 78 GLU H H 8.892 0.000 1 818 177 78 GLU HA H 4.800 0.000 1 819 177 78 GLU HB2 H 2.020 0.000 1 820 177 78 GLU HB3 H 1.844 0.000 1 821 177 78 GLU HG2 H 2.021 0.000 2 822 177 78 GLU HG3 H 2.146 0.000 2 823 177 78 GLU C C 172.242 0.000 1 824 177 78 GLU CA C 51.983 0.000 1 825 177 78 GLU CB C 30.197 0.000 1 826 177 78 GLU CG C 34.055 0.000 1 827 177 78 GLU N N 121.837 0.000 1 828 178 79 GLY H H 8.144 0.000 1 829 178 79 GLY HA2 H 4.385 0.000 2 830 178 79 GLY HA3 H 3.480 0.000 2 831 178 79 GLY C C 169.715 0.000 1 832 178 79 GLY CA C 40.809 0.000 1 833 178 79 GLY N N 114.578 0.000 1 834 179 80 MET H H 8.129 0.000 1 835 179 80 MET HA H 4.350 0.000 1 836 179 80 MET HB2 H 2.003 0.000 1 837 179 80 MET HB3 H 2.110 0.000 1 838 179 80 MET HG2 H 2.835 0.000 2 839 179 80 MET HG3 H 2.622 0.000 2 840 179 80 MET HE H 2.195 0.000 1 841 179 80 MET C C 173.896 0.000 1 842 179 80 MET CA C 53.593 0.000 1 843 179 80 MET CB C 29.507 0.000 1 844 179 80 MET CG C 29.613 0.000 1 845 179 80 MET CE C 14.446 0.000 1 846 179 80 MET N N 118.658 0.000 1 847 180 81 ILE H H 9.244 0.000 1 848 180 81 ILE HA H 3.345 0.000 1 849 180 81 ILE HB H 1.649 0.000 1 850 180 81 ILE HG12 H 1.507 0.000 2 851 180 81 ILE HG13 H 0.405 0.000 2 852 180 81 ILE HG2 H 0.024 0.000 1 853 180 81 ILE HD1 H 0.599 0.000 1 854 180 81 ILE C C 172.281 0.000 1 855 180 81 ILE CA C 59.924 0.000 1 856 180 81 ILE CB C 34.689 0.000 1 857 180 81 ILE CG1 C 24.224 0.000 1 858 180 81 ILE CG2 C 15.668 0.000 1 859 180 81 ILE CD1 C 11.089 0.000 1 860 180 81 ILE N N 118.658 0.000 1 861 181 82 CYS H H 7.065 0.000 1 862 181 82 CYS HA H 4.349 0.000 1 863 181 82 CYS HB2 H 3.326 0.000 1 864 181 82 CYS HB3 H 2.678 0.000 1 865 181 82 CYS C C 173.414 0.000 1 866 181 82 CYS CA C 54.181 0.000 1 867 181 82 CYS CB C 39.170 0.000 1 868 181 82 CYS N N 111.445 0.000 1 869 182 83 ASN H H 9.031 0.000 1 870 182 83 ASN HA H 4.723 0.000 1 871 182 83 ASN HB2 H 3.040 0.000 1 872 182 83 ASN HB3 H 2.496 0.000 1 873 182 83 ASN HD21 H 6.025 0.000 1 874 182 83 ASN HD22 H 7.993 0.000 1 875 182 83 ASN C C 171.981 0.000 1 876 182 83 ASN CA C 50.293 0.000 1 877 182 83 ASN CB C 32.667 0.000 1 878 182 83 ASN N N 121.905 0.000 1 879 182 83 ASN ND2 N 110.341 0.000 1 880 183 84 VAL H H 7.545 0.000 1 881 183 84 VAL HA H 3.366 0.000 1 882 183 84 VAL HB H 2.061 0.000 1 883 183 84 VAL HG1 H 0.941 0.000 2 884 183 84 VAL HG2 H 0.861 0.000 2 885 183 84 VAL C C 173.857 0.000 1 886 183 84 VAL CA C 62.692 0.000 1 887 183 84 VAL CB C 30.259 0.000 1 888 183 84 VAL CG1 C 19.100 0.000 1 889 183 84 VAL CG2 C 17.770 0.000 1 890 183 84 VAL N N 120.708 0.000 1 891 184 85 GLU H H 8.307 0.000 1 892 184 85 GLU HA H 4.313 0.000 1 893 184 85 GLU HB2 H 1.685 0.000 1 894 184 85 GLU HB3 H 1.977 0.000 1 895 184 85 GLU HG2 H 2.242 0.000 2 896 184 85 GLU HG3 H 2.079 0.000 2 897 184 85 GLU C C 172.971 0.000 1 898 184 85 GLU CA C 51.979 0.000 1 899 184 85 GLU CB C 28.150 0.000 1 900 184 85 GLU CG C 32.937 0.000 1 901 184 85 GLU N N 118.964 0.000 1 902 185 86 LEU H H 8.239 0.000 1 903 185 86 LEU HA H 4.426 0.000 1 904 185 86 LEU HB2 H 1.232 0.000 2 905 185 86 LEU HB3 H 1.232 0.000 2 906 185 86 LEU HG H 1.188 0.000 1 907 185 86 LEU HD1 H 0.342 0.000 2 908 185 86 LEU HD2 H 0.171 0.000 2 909 185 86 LEU CA C 48.970 0.000 1 910 185 86 LEU CB C 39.298 0.000 1 911 185 86 LEU CG C 23.041 0.000 1 912 185 86 LEU CD1 C 21.324 0.000 1 913 185 86 LEU CD2 C 22.049 0.000 1 914 185 86 LEU N N 118.861 0.000 1 915 186 87 PRO HA H 4.430 0.000 1 916 186 87 PRO HB2 H 2.230 0.000 2 917 186 87 PRO HB3 H 1.871 0.000 2 918 186 87 PRO HG2 H 1.959 0.000 2 919 186 87 PRO HG3 H 1.959 0.000 2 920 186 87 PRO HD2 H 3.764 0.000 2 921 186 87 PRO HD3 H 3.567 0.000 2 922 186 87 PRO C C 174.417 0.000 1 923 186 87 PRO CA C 60.420 0.000 1 924 186 87 PRO CB C 29.260 0.000 1 925 186 87 PRO CG C 24.658 0.000 1 926 186 87 PRO CD C 47.795 0.000 1 927 187 88 THR H H 8.063 0.000 1 928 187 88 THR HA H 4.218 0.000 1 929 187 88 THR HB H 4.140 0.000 1 930 187 88 THR HG2 H 1.118 0.000 1 931 187 88 THR C C 171.643 0.000 1 932 187 88 THR CA C 59.136 0.000 1 933 187 88 THR CB C 67.009 0.000 1 934 187 88 THR CG2 C 18.786 0.000 1 935 187 88 THR N N 113.257 0.000 1 936 188 89 ASN H H 8.262 0.000 1 937 188 89 ASN HA H 4.644 0.000 1 938 188 89 ASN HB2 H 2.880 0.000 1 939 188 89 ASN HB3 H 2.724 0.000 1 940 188 89 ASN HD21 H 7.523 0.000 2 941 188 89 ASN HD22 H 6.835 0.000 2 942 188 89 ASN CA C 50.484 0.000 1 943 188 89 ASN CB C 36.045 0.000 1 944 188 89 ASN N N 120.150 0.000 1 945 188 89 ASN ND2 N 112.552 0.000 1 946 189 90 HIS H H 8.370 0.000 1 947 189 90 HIS HA H 4.555 0.000 1 948 189 90 HIS HB2 H 3.144 0.000 1 949 189 90 HIS HB3 H 3.198 0.000 1 950 189 90 HIS C C 171.916 0.000 1 951 189 90 HIS CA C 53.064 0.000 1 952 189 90 HIS CB C 26.915 0.000 1 953 189 90 HIS N N 119.004 0.000 1 954 190 91 THR H H 8.120 0.000 1 955 190 91 THR HA H 4.270 0.000 1 956 190 91 THR HB H 4.149 0.000 1 957 190 91 THR HG2 H 1.120 0.000 1 958 190 91 THR C C 171.408 0.000 1 959 190 91 THR CA C 59.320 0.000 1 960 190 91 THR CB C 67.058 0.000 1 961 190 91 THR CG2 C 19.008 0.000 1 962 190 91 THR N N 115.052 0.000 1 963 191 92 ASN H H 8.422 0.000 1 964 191 92 ASN HA H 4.678 0.000 1 965 191 92 ASN HB2 H 2.759 0.000 2 966 191 92 ASN HB3 H 2.759 0.000 2 967 191 92 ASN HD21 H 7.598 0.000 2 968 191 92 ASN HD22 H 6.798 0.000 2 969 191 92 ASN C C 171.929 0.000 1 970 191 92 ASN CA C 50.579 0.000 1 971 191 92 ASN CB C 36.135 0.000 1 972 191 92 ASN N N 120.877 0.000 1 973 191 92 ASN ND2 N 113.170 0.000 1 974 192 93 ALA H H 8.099 0.000 1 975 192 93 ALA HA H 4.221 0.000 1 976 192 93 ALA HB H 1.231 0.000 1 977 192 93 ALA C C 174.300 0.000 1 978 192 93 ALA CA C 49.734 0.000 1 979 192 93 ALA CB C 16.702 0.000 1 980 192 93 ALA N N 124.173 0.000 1 981 193 94 VAL H H 7.857 0.000 1 982 193 94 VAL HA H 3.973 0.000 1 983 193 94 VAL HB H 1.877 0.000 1 984 193 94 VAL HG1 H 0.772 0.000 2 985 193 94 VAL HG2 H 0.724 0.000 2 986 193 94 VAL C C 172.893 0.000 1 987 193 94 VAL CA C 59.457 0.000 1 988 193 94 VAL CB C 30.184 0.000 1 989 193 94 VAL CG1 C 17.686 0.000 1 990 193 94 VAL CG2 C 18.556 0.000 1 991 193 94 VAL N N 118.615 0.000 1 992 194 95 PHE H H 8.162 0.000 1 993 194 95 PHE HA H 4.607 0.000 1 994 194 95 PHE HB2 H 3.097 0.000 1 995 194 95 PHE HB3 H 2.861 0.000 1 996 194 95 PHE HD1 H 7.224 0.000 1 997 194 95 PHE HD2 H 7.224 0.000 1 998 194 95 PHE HE1 H 7.165 0.000 1 999 194 95 PHE HE2 H 7.165 0.000 1 1000 194 95 PHE HZ H 7.102 0.000 1 1001 194 95 PHE CA C 54.609 0.000 1 1002 194 95 PHE CB C 36.758 0.000 1 1003 194 95 PHE CD1 C 128.627 0.000 1 1004 194 95 PHE CE1 C 129.192 0.000 1 1005 194 95 PHE CZ C 128.448 0.000 1 1006 194 95 PHE N N 123.758 0.000 1 1007 195 96 ALA H H 7.749 0.000 1 1008 195 96 ALA HA H 4.049 0.000 1 1009 195 96 ALA HB H 1.257 0.000 1 1010 195 96 ALA CA C 50.943 0.000 1 1011 195 96 ALA CB C 17.894 0.000 1 1012 195 96 ALA N N 130.584 0.000 1 stop_ save_