data_50261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Vitronectin hemopexin-like domain with DHPC ; _BMRB_accession_number 50261 _BMRB_flat_file_name bmr50261.str _Entry_type original _Submission_date 2020-05-05 _Accession_date 2020-05-05 _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 Shin Kyungsoo . . 2 Kent James E. . 3 Singh Chandan . . 4 Fujimoto Lynn M. . 5 Yu Jinghua . . 6 Tian Ye . . 7 Im Wonpil . . 8 Marassi Francesca M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 174 "13C chemical shifts" 514 "15N chemical shifts" 174 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-25 update BMRB 'update entry citation' 2020-07-13 update author 'update entry citation' 2020-07-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 50241 'Vitronectin hemopexin-like domain with CaCl2 and DHPC' stop_ _Original_release_date 2020-05-05 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Calcium and hydroxyapatite binding site of human vitronectin provides new insights to abnormal deposit formation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32699145 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shin Kyungsoo . . 2 Kent James E. . 3 Singh Chandan . . 4 Fujimoto Lynn M. . 5 Yu Jinghua . . 6 Tian Ye . . 7 Im Wonpil . . 8 Marassi Francesca M. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 117 _Journal_issue 31 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 18504 _Page_last 18510 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Vitronectin hemopexin-like domain with DHPC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Vitronectin hemopexin-like domain' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 204 _Mol_residue_sequence ; MELCSGKPFDAFTDLKNGSL FAFRGQYSYELDEKAVRPGY PKLIRDVWGIEGPIDAAFTR INSQGKTYLFKGSQYWRFED GVLDPDYPRNISDGFDGIPD NVDAALALPAHSYSGRERVY FFKGKQYWEYQFQRTSAGTR QPQFISRDWHGVPGQVDAAM AGRISVFFFSGDKYYRVNLR TRRVDTVDPPYPRSIAQYWL GCPA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 LEU 4 CYS 5 SER 6 GLY 7 LYS 8 PRO 9 PHE 10 ASP 11 ALA 12 PHE 13 THR 14 ASP 15 LEU 16 LYS 17 ASN 18 GLY 19 SER 20 LEU 21 PHE 22 ALA 23 PHE 24 ARG 25 GLY 26 GLN 27 TYR 28 SER 29 TYR 30 GLU 31 LEU 32 ASP 33 GLU 34 LYS 35 ALA 36 VAL 37 ARG 38 PRO 39 GLY 40 TYR 41 PRO 42 LYS 43 LEU 44 ILE 45 ARG 46 ASP 47 VAL 48 TRP 49 GLY 50 ILE 51 GLU 52 GLY 53 PRO 54 ILE 55 ASP 56 ALA 57 ALA 58 PHE 59 THR 60 ARG 61 ILE 62 ASN 63 SER 64 GLN 65 GLY 66 LYS 67 THR 68 TYR 69 LEU 70 PHE 71 LYS 72 GLY 73 SER 74 GLN 75 TYR 76 TRP 77 ARG 78 PHE 79 GLU 80 ASP 81 GLY 82 VAL 83 LEU 84 ASP 85 PRO 86 ASP 87 TYR 88 PRO 89 ARG 90 ASN 91 ILE 92 SER 93 ASP 94 GLY 95 PHE 96 ASP 97 GLY 98 ILE 99 PRO 100 ASP 101 ASN 102 VAL 103 ASP 104 ALA 105 ALA 106 LEU 107 ALA 108 LEU 109 PRO 110 ALA 111 HIS 112 SER 113 TYR 114 SER 115 GLY 116 ARG 117 GLU 118 ARG 119 VAL 120 TYR 121 PHE 122 PHE 123 LYS 124 GLY 125 LYS 126 GLN 127 TYR 128 TRP 129 GLU 130 TYR 131 GLN 132 PHE 133 GLN 134 ARG 135 THR 136 SER 137 ALA 138 GLY 139 THR 140 ARG 141 GLN 142 PRO 143 GLN 144 PHE 145 ILE 146 SER 147 ARG 148 ASP 149 TRP 150 HIS 151 GLY 152 VAL 153 PRO 154 GLY 155 GLN 156 VAL 157 ASP 158 ALA 159 ALA 160 MET 161 ALA 162 GLY 163 ARG 164 ILE 165 SER 166 VAL 167 PHE 168 PHE 169 PHE 170 SER 171 GLY 172 ASP 173 LYS 174 TYR 175 TYR 176 ARG 177 VAL 178 ASN 179 LEU 180 ARG 181 THR 182 ARG 183 ARG 184 VAL 185 ASP 186 THR 187 VAL 188 ASP 189 PRO 190 PRO 191 TYR 192 PRO 193 ARG 194 SER 195 ILE 196 ALA 197 GLN 198 TYR 199 TRP 200 LEU 201 GLY 202 CYS 203 PRO 204 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET23a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 90 uM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' NaCl 300 mM 'natural abundance' DHPC 4.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TALOS-N _Version . loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 303.15 . 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 water C 13 protons na 0 na indirect . . . . water H 1 protons ppm 4.67 internal direct . . . 1 water N 15 protons na 0 na indirect . . . . 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_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '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 'Vitronectin hemopexin-like domain' _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 5 5 SER C C 175.941 0.000 1 2 5 5 SER CA C 59.751 0.000 1 3 5 5 SER CB C 64.360 0.000 1 4 6 6 GLY H H 9.303 0.009 1 5 6 6 GLY C C 173.614 0.000 1 6 6 6 GLY CA C 45.316 0.000 1 7 6 6 GLY N N 111.706 0.029 1 8 7 7 LYS H H 7.549 0.008 1 9 7 7 LYS CA C 54.898 0.000 1 10 7 7 LYS N N 120.398 0.012 1 11 8 8 PRO C C 176.567 0.000 1 12 8 8 PRO CA C 63.757 0.000 1 13 8 8 PRO CB C 32.668 0.000 1 14 9 9 PHE H H 9.272 0.006 1 15 9 9 PHE C C 173.188 0.000 1 16 9 9 PHE CA C 59.462 0.000 1 17 9 9 PHE CB C 42.472 0.000 1 18 9 9 PHE N N 121.247 0.063 1 19 10 10 ASP H H 9.321 0.008 1 20 10 10 ASP C C 174.445 0.000 1 21 10 10 ASP CA C 56.225 0.000 1 22 10 10 ASP CB C 43.727 0.000 1 23 10 10 ASP N N 114.909 0.055 1 24 11 11 ALA H H 7.502 0.005 1 25 11 11 ALA C C 175.336 0.000 1 26 11 11 ALA CA C 52.491 0.000 1 27 11 11 ALA CB C 21.895 0.000 1 28 11 11 ALA N N 112.844 0.022 1 29 12 12 PHE H H 8.543 0.005 1 30 12 12 PHE C C 176.485 0.000 1 31 12 12 PHE CA C 57.402 0.000 1 32 12 12 PHE CB C 44.894 0.000 1 33 12 12 PHE N N 120.828 0.058 1 34 13 13 THR H H 9.200 0.015 1 35 13 13 THR C C 171.692 0.000 1 36 13 13 THR CA C 61.730 0.031 1 37 13 13 THR N N 110.527 0.072 1 38 14 14 ASP H H 6.699 0.003 1 39 14 14 ASP C C 176.198 0.000 1 40 14 14 ASP CA C 55.296 0.000 1 41 14 14 ASP CB C 44.035 0.000 1 42 14 14 ASP N N 112.116 0.035 1 43 15 15 LEU H H 7.967 0.010 1 44 15 15 LEU C C 176.520 0.000 1 45 15 15 LEU CA C 56.792 0.000 1 46 15 15 LEU CB C 44.211 0.000 1 47 15 15 LEU N N 120.952 0.031 1 48 16 16 LYS H H 9.187 0.005 1 49 16 16 LYS CA C 56.003 0.000 1 50 16 16 LYS N N 127.543 0.019 1 51 17 17 ASN C C 175.993 0.000 1 52 17 17 ASN CA C 54.605 0.000 1 53 17 17 ASN CB C 37.417 0.000 1 54 18 18 GLY H H 8.426 0.006 1 55 18 18 GLY C C 171.997 0.000 1 56 18 18 GLY CA C 46.330 0.000 1 57 18 18 GLY N N 103.146 0.027 1 58 19 19 SER H H 7.815 0.005 1 59 19 19 SER C C 171.652 0.000 1 60 19 19 SER CA C 56.561 0.000 1 61 19 19 SER CB C 66.952 0.000 1 62 19 19 SER N N 113.865 0.070 1 63 20 20 LEU H H 8.628 0.008 1 64 20 20 LEU C C 173.701 0.000 1 65 20 20 LEU CA C 55.435 0.000 1 66 20 20 LEU CB C 42.725 0.000 1 67 20 20 LEU N N 118.207 0.062 1 68 21 21 PHE H H 8.618 0.007 1 69 21 21 PHE C C 173.278 0.000 1 70 21 21 PHE CA C 56.750 0.000 1 71 21 21 PHE CB C 42.312 0.000 1 72 21 21 PHE N N 116.994 0.085 1 73 22 22 ALA H H 8.876 0.008 1 74 22 22 ALA C C 175.693 0.000 1 75 22 22 ALA CA C 49.416 0.000 1 76 22 22 ALA CB C 22.404 0.000 1 77 22 22 ALA N N 123.303 0.065 1 78 23 23 PHE H H 8.830 0.006 1 79 23 23 PHE C C 175.649 0.000 1 80 23 23 PHE CA C 56.716 0.000 1 81 23 23 PHE CB C 40.675 0.000 1 82 23 23 PHE N N 118.313 0.037 1 83 24 24 ARG H H 9.207 0.005 1 84 24 24 ARG C C 175.768 0.000 1 85 24 24 ARG CA C 57.440 0.000 1 86 24 24 ARG CB C 33.994 0.000 1 87 24 24 ARG N N 124.195 0.088 1 88 25 25 GLY H H 9.777 0.006 1 89 25 25 GLY C C 174.826 0.000 1 90 25 25 GLY CA C 47.117 0.000 1 91 25 25 GLY N N 121.791 0.117 1 92 26 26 GLN H H 8.879 0.009 1 93 26 26 GLN C C 175.689 0.000 1 94 26 26 GLN CA C 55.808 0.000 1 95 26 26 GLN CB C 28.624 0.000 1 96 26 26 GLN N N 123.625 0.036 1 97 27 27 TYR H H 8.318 0.007 1 98 27 27 TYR C C 174.566 0.000 1 99 27 27 TYR CA C 59.464 0.000 1 100 27 27 TYR N N 119.815 0.059 1 101 28 28 SER H H 8.904 0.004 1 102 28 28 SER C C 173.539 0.000 1 103 28 28 SER CA C 55.969 0.000 1 104 28 28 SER CB C 65.914 0.000 1 105 28 28 SER N N 116.972 0.072 1 106 29 29 TYR H H 9.545 0.011 1 107 29 29 TYR C C 174.923 0.000 1 108 29 29 TYR CA C 56.096 0.000 1 109 29 29 TYR CB C 44.348 0.000 1 110 29 29 TYR N N 125.700 0.052 1 111 30 30 GLU H H 8.738 0.004 1 112 30 30 GLU C C 175.482 0.000 1 113 30 30 GLU CA C 55.553 0.000 1 114 30 30 GLU CB C 30.413 0.000 1 115 30 30 GLU N N 121.006 0.021 1 116 31 31 LEU H H 8.689 0.003 1 117 31 31 LEU C C 174.216 0.000 1 118 31 31 LEU CA C 54.171 0.000 1 119 31 31 LEU CB C 43.390 0.000 1 120 31 31 LEU N N 128.711 0.070 1 121 32 32 ASP H H 8.215 0.006 1 122 32 32 ASP C C 176.830 0.000 1 123 32 32 ASP CA C 52.516 0.000 1 124 32 32 ASP CB C 44.818 0.000 1 125 32 32 ASP N N 121.060 0.084 1 126 33 33 GLU H H 8.824 0.013 1 127 33 33 GLU C C 176.821 0.000 1 128 33 33 GLU CA C 58.650 0.000 1 129 33 33 GLU CB C 30.130 0.000 1 130 33 33 GLU N N 124.156 0.051 1 131 34 34 LYS H H 8.724 0.014 1 132 34 34 LYS C C 176.500 0.000 1 133 34 34 LYS CA C 56.318 0.000 1 134 34 34 LYS CB C 32.013 0.000 1 135 34 34 LYS N N 117.774 0.045 1 136 35 35 ALA H H 7.768 0.003 1 137 35 35 ALA C C 177.515 0.000 1 138 35 35 ALA CA C 51.771 0.000 1 139 35 35 ALA CB C 20.535 0.000 1 140 35 35 ALA N N 123.242 0.066 1 141 36 36 VAL H H 8.282 0.004 1 142 36 36 VAL C C 175.806 0.000 1 143 36 36 VAL CA C 63.587 0.000 1 144 36 36 VAL CB C 31.778 0.000 1 145 36 36 VAL N N 116.417 0.096 1 146 37 37 ARG H H 7.713 0.010 1 147 37 37 ARG CA C 53.235 0.000 1 148 37 37 ARG N N 118.349 0.043 1 149 38 38 PRO C C 176.696 0.000 1 150 38 38 PRO CA C 62.900 0.000 1 151 38 38 PRO CB C 32.053 0.000 1 152 39 39 GLY H H 8.315 0.005 1 153 39 39 GLY C C 173.018 0.000 1 154 39 39 GLY CA C 44.934 0.000 1 155 39 39 GLY N N 108.323 0.066 1 156 40 40 TYR H H 8.098 0.007 1 157 40 40 TYR CA C 56.444 0.000 1 158 40 40 TYR N N 120.823 0.032 1 159 41 41 PRO C C 175.666 0.000 1 160 41 41 PRO CA C 62.050 0.000 1 161 41 41 PRO CB C 31.241 0.000 1 162 42 42 LYS H H 7.657 0.008 1 163 42 42 LYS C C 174.901 0.000 1 164 42 42 LYS CA C 52.914 0.000 1 165 42 42 LYS CB C 31.717 0.000 1 166 42 42 LYS N N 118.128 0.043 1 167 43 43 LEU H H 8.904 0.005 1 168 43 43 LEU C C 177.404 0.000 1 169 43 43 LEU CA C 59.077 0.000 1 170 43 43 LEU CB C 39.713 0.000 1 171 43 43 LEU N N 119.687 0.055 1 172 44 44 ILE H H 8.779 0.006 1 173 44 44 ILE C C 179.051 0.000 1 174 44 44 ILE CA C 66.602 0.000 1 175 44 44 ILE CB C 38.981 0.000 1 176 44 44 ILE N N 124.896 0.041 1 177 45 45 ARG H H 8.835 0.007 1 178 45 45 ARG C C 177.833 0.000 1 179 45 45 ARG CA C 58.970 0.000 1 180 45 45 ARG CB C 29.859 0.000 1 181 45 45 ARG N N 118.897 0.058 1 182 46 46 ASP H H 6.935 0.004 1 183 46 46 ASP C C 176.819 0.000 1 184 46 46 ASP CA C 56.340 0.000 1 185 46 46 ASP CB C 40.990 0.000 1 186 46 46 ASP N N 118.193 0.033 1 187 47 47 VAL H H 7.585 0.007 1 188 47 47 VAL C C 176.505 0.000 1 189 47 47 VAL CA C 64.960 0.000 1 190 47 47 VAL N N 118.868 0.016 1 191 48 48 TRP H H 8.663 0.007 1 192 48 48 TRP C C 176.186 0.000 1 193 48 48 TRP CA C 56.436 0.000 1 194 48 48 TRP CB C 30.101 0.000 1 195 48 48 TRP N N 118.121 0.039 1 196 49 49 GLY H H 7.125 0.007 1 197 49 49 GLY C C 173.397 0.000 1 198 49 49 GLY CA C 46.225 0.000 1 199 49 49 GLY N N 104.399 0.009 1 200 50 50 ILE H H 6.533 0.009 1 201 50 50 ILE C C 172.637 0.000 1 202 50 50 ILE CA C 58.683 0.000 1 203 50 50 ILE CB C 41.793 0.000 1 204 50 50 ILE N N 113.649 0.108 1 205 51 51 GLU H H 7.732 0.007 1 206 51 51 GLU C C 178.049 0.000 1 207 51 51 GLU CA C 55.375 0.000 1 208 51 51 GLU CB C 30.550 0.000 1 209 51 51 GLU N N 117.154 0.073 1 210 52 52 GLY H H 8.282 0.010 1 211 52 52 GLY CA C 43.464 0.000 1 212 52 52 GLY N N 107.889 0.052 1 213 55 55 ASP C C 175.243 0.000 1 214 55 55 ASP CA C 56.181 0.047 1 215 55 55 ASP CB C 43.540 0.000 1 216 56 56 ALA H H 7.894 0.008 1 217 56 56 ALA C C 175.759 0.000 1 218 56 56 ALA CA C 51.826 0.000 1 219 56 56 ALA CB C 21.961 0.000 1 220 56 56 ALA N N 113.171 0.045 1 221 57 57 ALA H H 8.893 0.004 1 222 57 57 ALA C C 174.443 0.000 1 223 57 57 ALA CA C 51.536 0.000 1 224 57 57 ALA CB C 23.053 0.000 1 225 57 57 ALA N N 122.617 0.028 1 226 58 58 PHE H H 8.463 0.002 1 227 58 58 PHE CA C 55.377 0.000 1 228 58 58 PHE N N 114.776 0.031 1 229 59 59 THR C C 172.977 0.000 1 230 59 59 THR CA C 62.115 0.000 1 231 59 59 THR CB C 72.949 0.000 1 232 60 60 ARG H H 9.124 0.011 1 233 60 60 ARG CA C 55.645 0.000 1 234 60 60 ARG N N 125.722 0.067 1 235 61 61 ILE C C 178.720 0.000 1 236 61 61 ILE CA C 58.544 0.000 1 237 61 61 ILE CB C 42.525 0.000 1 238 62 62 ASN H H 8.466 0.008 1 239 62 62 ASN C C 175.531 0.000 1 240 62 62 ASN CA C 53.642 0.000 1 241 62 62 ASN CB C 40.000 0.000 1 242 62 62 ASN N N 114.833 0.046 1 243 63 63 SER H H 7.409 0.002 1 244 63 63 SER C C 174.951 0.000 1 245 63 63 SER CA C 59.788 0.000 1 246 63 63 SER CB C 62.691 0.000 1 247 63 63 SER N N 115.863 0.023 1 248 64 64 GLN H H 8.200 0.008 1 249 64 64 GLN C C 176.281 0.000 1 250 64 64 GLN CA C 56.873 0.000 1 251 64 64 GLN CB C 28.671 0.000 1 252 64 64 GLN N N 118.797 0.037 1 253 65 65 GLY H H 7.862 0.004 1 254 65 65 GLY C C 175.022 0.000 1 255 65 65 GLY CA C 47.237 0.000 1 256 65 65 GLY N N 106.837 0.017 1 257 66 66 LYS H H 8.240 0.004 1 258 66 66 LYS C C 174.781 0.000 1 259 66 66 LYS CA C 55.913 0.000 1 260 66 66 LYS CB C 34.084 0.000 1 261 66 66 LYS N N 119.997 0.074 1 262 67 67 THR H H 9.061 0.007 1 263 67 67 THR C C 172.431 0.000 1 264 67 67 THR CA C 63.074 0.000 1 265 67 67 THR CB C 71.868 0.000 1 266 67 67 THR N N 119.853 0.012 1 267 68 68 TYR H H 9.436 0.009 1 268 68 68 TYR C C 173.889 0.000 1 269 68 68 TYR CA C 55.978 0.000 1 270 68 68 TYR CB C 40.586 0.000 1 271 68 68 TYR N N 128.392 0.093 1 272 69 69 LEU H H 8.583 0.009 1 273 69 69 LEU C C 175.618 0.000 1 274 69 69 LEU CA C 53.732 0.000 1 275 69 69 LEU CB C 44.184 0.000 1 276 69 69 LEU N N 119.346 0.054 1 277 70 70 PHE H H 8.644 0.004 1 278 70 70 PHE C C 175.482 0.000 1 279 70 70 PHE CA C 57.718 0.000 1 280 70 70 PHE CB C 41.668 0.000 1 281 70 70 PHE N N 119.586 0.025 1 282 71 71 LYS H H 9.250 0.010 1 283 71 71 LYS C C 176.288 0.000 1 284 71 71 LYS CA C 57.761 0.000 1 285 71 71 LYS CB C 35.813 0.000 1 286 71 71 LYS N N 121.789 0.078 1 287 72 72 GLY H H 10.086 0.006 1 288 72 72 GLY C C 175.373 0.000 1 289 72 72 GLY CA C 47.578 0.000 1 290 72 72 GLY N N 121.561 0.017 1 291 73 73 SER H H 9.124 0.003 1 292 73 73 SER C C 174.649 0.000 1 293 73 73 SER CA C 58.444 0.000 1 294 73 73 SER CB C 64.419 0.000 1 295 73 73 SER N N 124.246 0.002 1 296 74 74 GLN H H 8.361 0.004 1 297 74 74 GLN C C 172.941 0.000 1 298 74 74 GLN CA C 55.198 0.000 1 299 74 74 GLN CB C 35.543 0.000 1 300 74 74 GLN N N 121.756 0.028 1 301 75 75 TYR H H 8.740 0.013 1 302 75 75 TYR C C 171.565 0.000 1 303 75 75 TYR CA C 56.299 0.000 1 304 75 75 TYR CB C 42.031 0.000 1 305 75 75 TYR N N 114.246 0.062 1 306 76 76 TRP H H 9.116 0.004 1 307 76 76 TRP CA C 58.763 0.000 1 308 76 76 TRP N N 120.566 0.049 1 309 77 77 ARG C C 172.061 0.000 1 310 77 77 ARG CA C 53.752 0.000 1 311 77 77 ARG CB C 33.888 0.000 1 312 78 78 PHE H H 9.354 0.009 1 313 78 78 PHE C C 174.531 0.000 1 314 78 78 PHE CA C 56.316 0.000 1 315 78 78 PHE CB C 39.936 0.000 1 316 78 78 PHE N N 123.529 0.064 1 317 79 79 GLU H H 8.567 0.005 1 318 79 79 GLU C C 176.006 0.000 1 319 79 79 GLU CA C 55.617 0.000 1 320 79 79 GLU N N 124.194 0.080 1 321 80 80 ASP H H 9.407 0.010 1 322 80 80 ASP C C 175.768 0.000 1 323 80 80 ASP CA C 55.744 0.000 1 324 80 80 ASP CB C 39.869 0.000 1 325 80 80 ASP N N 129.957 0.011 1 326 81 81 GLY H H 8.831 0.005 1 327 81 81 GLY C C 173.599 0.000 1 328 81 81 GLY CA C 45.332 0.000 1 329 81 81 GLY N N 102.517 0.050 1 330 82 82 VAL H H 7.944 0.005 1 331 82 82 VAL C C 176.503 0.000 1 332 82 82 VAL CA C 61.628 0.000 1 333 82 82 VAL CB C 33.467 0.000 1 334 82 82 VAL N N 121.982 0.034 1 335 83 83 LEU H H 9.042 0.006 1 336 83 83 LEU C C 176.165 0.000 1 337 83 83 LEU CA C 55.943 0.000 1 338 83 83 LEU CB C 41.748 0.000 1 339 83 83 LEU N N 133.656 0.063 1 340 84 84 ASP H H 8.443 0.003 1 341 84 84 ASP CA C 53.464 0.000 1 342 84 84 ASP N N 129.586 0.033 1 343 85 85 PRO C C 177.008 0.000 1 344 85 85 PRO CA C 63.458 0.000 1 345 85 85 PRO CB C 31.955 0.000 1 346 86 86 ASP H H 8.578 0.003 1 347 86 86 ASP C C 173.871 0.000 1 348 86 86 ASP CA C 55.802 0.000 1 349 86 86 ASP CB C 38.770 0.000 1 350 86 86 ASP N N 115.268 0.033 1 351 87 87 TYR H H 7.302 0.006 1 352 87 87 TYR CA C 57.776 0.000 1 353 87 87 TYR N N 114.972 0.035 1 354 88 88 PRO C C 175.089 0.000 1 355 88 88 PRO CA C 61.840 0.000 1 356 88 88 PRO CB C 34.320 0.000 1 357 89 89 ARG H H 7.755 0.006 1 358 89 89 ARG C C 174.424 0.000 1 359 89 89 ARG CA C 53.866 0.000 1 360 89 89 ARG CB C 34.235 0.000 1 361 89 89 ARG N N 117.182 0.066 1 362 90 90 ASN H H 8.892 0.006 1 363 90 90 ASN C C 178.005 0.000 1 364 90 90 ASN CA C 53.097 0.000 1 365 90 90 ASN CB C 37.644 0.000 1 366 90 90 ASN N N 118.654 0.037 1 367 91 91 ILE H H 9.044 0.007 1 368 91 91 ILE C C 177.259 0.000 1 369 91 91 ILE CA C 67.401 0.000 1 370 91 91 ILE N N 128.043 0.048 1 371 92 92 SER H H 8.931 0.007 1 372 92 92 SER C C 175.661 0.000 1 373 92 92 SER CA C 60.838 0.000 1 374 92 92 SER CB C 62.925 0.000 1 375 92 92 SER N N 112.343 0.023 1 376 93 93 ASP H H 7.318 0.006 1 377 93 93 ASP C C 177.013 0.000 1 378 93 93 ASP CA C 55.472 0.000 1 379 93 93 ASP CB C 41.610 0.000 1 380 93 93 ASP N N 119.018 0.027 1 381 94 94 GLY H H 7.823 0.004 1 382 94 94 GLY C C 173.183 0.000 1 383 94 94 GLY CA C 45.871 0.000 1 384 94 94 GLY N N 106.294 0.055 1 385 95 95 PHE H H 8.489 0.004 1 386 95 95 PHE C C 173.579 0.000 1 387 95 95 PHE CA C 55.841 0.000 1 388 95 95 PHE CB C 38.062 0.000 1 389 95 95 PHE N N 120.157 0.037 1 390 96 96 ASP H H 8.040 0.005 1 391 96 96 ASP C C 176.963 0.000 1 392 96 96 ASP CA C 56.407 0.000 1 393 96 96 ASP CB C 41.285 0.000 1 394 96 96 ASP N N 121.026 0.039 1 395 97 97 GLY H H 8.478 0.003 1 396 97 97 GLY C C 173.422 0.000 1 397 97 97 GLY CA C 45.453 0.000 1 398 97 97 GLY N N 112.629 0.032 1 399 98 98 ILE H H 7.434 0.006 1 400 98 98 ILE CA C 54.252 0.000 1 401 98 98 ILE N N 123.012 0.044 1 402 99 99 PRO C C 172.447 0.000 1 403 99 99 PRO CA C 62.070 0.000 1 404 99 99 PRO CB C 32.289 0.000 1 405 100 100 ASP H H 7.000 0.003 1 406 100 100 ASP C C 176.500 0.000 1 407 100 100 ASP CA C 52.936 0.000 1 408 100 100 ASP CB C 42.502 0.000 1 409 100 100 ASP N N 110.373 0.039 1 410 101 101 ASN H H 7.984 0.004 1 411 101 101 ASN C C 175.356 0.000 1 412 101 101 ASN CA C 54.424 0.000 1 413 101 101 ASN CB C 36.874 0.000 1 414 101 101 ASN N N 114.413 0.050 1 415 102 102 VAL H H 8.093 0.005 1 416 102 102 VAL C C 174.453 0.000 1 417 102 102 VAL CA C 62.749 0.000 1 418 102 102 VAL N N 112.528 0.047 1 419 103 103 ASP H H 9.066 0.009 1 420 103 103 ASP C C 174.391 0.000 1 421 103 103 ASP CA C 55.858 0.000 1 422 103 103 ASP CB C 42.192 0.000 1 423 103 103 ASP N N 116.571 0.058 1 424 104 104 ALA H H 7.282 0.011 1 425 104 104 ALA C C 175.343 0.000 1 426 104 104 ALA CA C 51.512 0.000 1 427 104 104 ALA CB C 22.218 0.000 1 428 104 104 ALA N N 112.514 0.029 1 429 105 105 ALA H H 8.661 0.006 1 430 105 105 ALA C C 175.146 0.000 1 431 105 105 ALA CA C 51.547 0.000 1 432 105 105 ALA CB C 24.828 0.000 1 433 105 105 ALA N N 121.685 0.060 1 434 106 106 LEU H H 8.737 0.010 1 435 106 106 LEU CA C 58.464 0.000 1 436 106 106 LEU N N 111.195 0.029 1 437 107 107 ALA C C 175.633 0.000 1 438 107 107 ALA CA C 50.422 0.000 1 439 107 107 ALA CB C 21.645 0.000 1 440 108 108 LEU H H 8.657 0.007 1 441 108 108 LEU CA C 51.221 0.000 1 442 108 108 LEU N N 119.960 0.072 1 443 109 109 PRO C C 176.808 0.000 1 444 109 109 PRO CA C 62.147 0.000 1 445 109 109 PRO CB C 32.675 0.000 1 446 110 110 ALA H H 8.681 0.003 1 447 110 110 ALA CA C 53.078 0.000 1 448 110 110 ALA N N 122.578 0.032 1 449 112 112 SER C C 174.791 0.000 1 450 112 112 SER CA C 59.236 0.000 1 451 112 112 SER CB C 64.177 0.000 1 452 113 113 TYR H H 8.360 0.011 1 453 113 113 TYR C C 175.974 0.000 1 454 113 113 TYR CA C 59.119 0.000 1 455 113 113 TYR CB C 38.310 0.000 1 456 113 113 TYR N N 120.238 0.086 1 457 114 114 SER H H 8.096 0.004 1 458 114 114 SER C C 175.004 0.000 1 459 114 114 SER CA C 58.574 0.000 1 460 114 114 SER CB C 63.831 0.000 1 461 114 114 SER N N 114.407 0.029 1 462 115 115 GLY H H 8.116 0.002 1 463 115 115 GLY C C 173.600 0.000 1 464 115 115 GLY CA C 45.586 0.000 1 465 115 115 GLY N N 110.232 0.039 1 466 116 116 ARG H H 7.956 0.010 1 467 116 116 ARG C C 175.624 0.000 1 468 116 116 ARG CA C 55.247 0.000 1 469 116 116 ARG CB C 31.623 0.000 1 470 116 116 ARG N N 119.126 0.051 1 471 117 117 GLU H H 8.765 0.004 1 472 117 117 GLU C C 176.220 0.000 1 473 117 117 GLU CA C 57.206 0.000 1 474 117 117 GLU CB C 31.247 0.000 1 475 117 117 GLU N N 123.696 0.037 1 476 118 118 ARG H H 8.221 0.012 1 477 118 118 ARG C C 173.081 0.000 1 478 118 118 ARG CA C 54.874 0.000 1 479 118 118 ARG CB C 33.830 0.000 1 480 118 118 ARG N N 122.381 0.030 1 481 119 119 VAL H H 8.720 0.003 1 482 119 119 VAL C C 174.233 0.000 1 483 119 119 VAL CA C 59.830 0.000 1 484 119 119 VAL N N 120.474 0.080 1 485 120 120 TYR H H 8.833 0.007 1 486 120 120 TYR C C 173.551 0.000 1 487 120 120 TYR CA C 56.098 0.000 1 488 120 120 TYR CB C 42.493 0.000 1 489 120 120 TYR N N 122.362 0.012 1 490 121 121 PHE H H 7.954 0.003 1 491 121 121 PHE C C 174.780 0.000 1 492 121 121 PHE CA C 56.423 0.000 1 493 121 121 PHE CB C 43.523 0.000 1 494 121 121 PHE N N 115.557 0.021 1 495 122 122 PHE H H 9.079 0.006 1 496 122 122 PHE C C 175.469 0.000 1 497 122 122 PHE CA C 56.907 0.000 1 498 122 122 PHE CB C 41.157 0.000 1 499 122 122 PHE N N 119.716 0.073 1 500 123 123 LYS H H 9.513 0.008 1 501 123 123 LYS C C 175.979 0.000 1 502 123 123 LYS CA C 58.278 0.000 1 503 123 123 LYS CB C 35.491 0.000 1 504 123 123 LYS N N 123.227 0.027 1 505 124 124 GLY H H 10.130 0.005 1 506 124 124 GLY C C 174.205 0.000 1 507 124 124 GLY CA C 46.831 0.000 1 508 124 124 GLY N N 123.033 0.066 1 509 125 125 LYS H H 8.897 0.007 1 510 125 125 LYS C C 177.516 0.000 1 511 125 125 LYS CA C 56.649 0.000 1 512 125 125 LYS CB C 33.679 0.000 1 513 125 125 LYS N N 122.613 0.012 1 514 126 126 GLN H H 8.186 0.005 1 515 126 126 GLN C C 172.895 0.000 1 516 126 126 GLN CA C 55.053 0.000 1 517 126 126 GLN N N 119.286 0.022 1 518 127 127 TYR H H 8.590 0.003 1 519 127 127 TYR C C 171.716 0.000 1 520 127 127 TYR CA C 55.812 0.000 1 521 127 127 TYR CB C 42.587 0.000 1 522 127 127 TYR N N 115.431 0.045 1 523 128 128 TRP H H 9.546 0.008 1 524 128 128 TRP C C 174.949 0.000 1 525 128 128 TRP CA C 57.638 0.000 1 526 128 128 TRP CB C 36.025 0.000 1 527 128 128 TRP N N 121.760 0.079 1 528 129 129 GLU H H 8.679 0.007 1 529 129 129 GLU C C 174.183 0.000 1 530 129 129 GLU CA C 55.145 0.000 1 531 129 129 GLU CB C 32.571 0.000 1 532 129 129 GLU N N 122.631 0.026 1 533 130 130 TYR H H 9.557 0.003 1 534 130 130 TYR C C 173.349 0.000 1 535 130 130 TYR CA C 58.036 0.000 1 536 130 130 TYR CB C 41.832 0.000 1 537 130 130 TYR N N 129.272 0.050 1 538 131 131 GLN H H 7.190 0.007 1 539 131 131 GLN C C 174.298 0.000 1 540 131 131 GLN CA C 54.174 0.000 1 541 131 131 GLN CB C 30.995 0.000 1 542 131 131 GLN N N 124.652 0.010 1 543 132 132 PHE H H 7.901 0.005 1 544 132 132 PHE C C 176.356 0.000 1 545 132 132 PHE CA C 60.208 0.000 1 546 132 132 PHE CB C 39.260 0.000 1 547 132 132 PHE N N 120.186 0.069 1 548 133 133 GLN H H 8.253 0.001 1 549 133 133 GLN C C 175.124 0.000 1 550 133 133 GLN CA C 55.908 0.000 1 551 133 133 GLN CB C 28.938 0.000 1 552 133 133 GLN N N 117.637 0.056 1 553 134 134 ARG H H 8.234 0.010 1 554 134 134 ARG C C 176.668 0.000 1 555 134 134 ARG CA C 56.521 0.000 1 556 134 134 ARG CB C 30.628 0.000 1 557 134 134 ARG N N 121.916 0.091 1 558 135 135 THR H H 8.275 0.003 1 559 135 135 THR C C 174.614 0.000 1 560 135 135 THR CA C 61.527 0.000 1 561 135 135 THR CB C 70.064 0.000 1 562 135 135 THR N N 114.981 0.029 1 563 136 136 SER H H 8.253 0.003 1 564 136 136 SER C C 174.217 0.000 1 565 136 136 SER CA C 58.321 0.000 1 566 136 136 SER CB C 63.945 0.000 1 567 136 136 SER N N 117.217 0.011 1 568 137 137 ALA H H 8.352 0.002 1 569 137 137 ALA C C 178.079 0.000 1 570 137 137 ALA CA C 52.808 0.000 1 571 137 137 ALA CB C 19.432 0.000 1 572 137 137 ALA N N 125.501 0.021 1 573 138 138 GLY H H 8.225 0.004 1 574 138 138 GLY C C 174.030 0.000 1 575 138 138 GLY CA C 45.201 0.000 1 576 138 138 GLY N N 107.756 0.042 1 577 139 139 THR H H 8.189 0.004 1 578 139 139 THR C C 174.641 0.000 1 579 139 139 THR CA C 62.098 0.000 1 580 139 139 THR CB C 69.946 0.000 1 581 139 139 THR N N 115.335 0.019 1 582 140 140 ARG H H 8.636 0.002 1 583 140 140 ARG C C 175.898 0.000 1 584 140 140 ARG CA C 56.040 0.000 1 585 140 140 ARG CB C 30.686 0.000 1 586 140 140 ARG N N 125.202 0.027 1 587 141 141 GLN H H 8.334 0.002 1 588 141 141 GLN CA C 53.604 0.000 1 589 141 141 GLN N N 122.470 0.042 1 590 142 142 PRO C C 176.016 0.000 1 591 142 142 PRO CA C 62.541 0.000 1 592 142 142 PRO CB C 31.275 0.000 1 593 143 143 GLN H H 8.368 0.009 1 594 143 143 GLN C C 176.062 0.000 1 595 143 143 GLN CA C 54.043 0.000 1 596 143 143 GLN CB C 36.719 0.000 1 597 143 143 GLN N N 120.439 0.050 1 598 144 144 PHE H H 9.199 0.003 1 599 144 144 PHE C C 179.047 0.000 1 600 144 144 PHE CA C 55.297 0.000 1 601 144 144 PHE CB C 41.207 0.000 1 602 144 144 PHE N N 122.982 0.088 1 603 145 145 ILE H H 9.111 0.010 1 604 145 145 ILE C C 177.573 0.000 1 605 145 145 ILE CA C 66.513 0.000 1 606 145 145 ILE CB C 43.924 0.000 1 607 145 145 ILE N N 126.336 0.052 1 608 146 146 SER H H 9.084 0.012 1 609 146 146 SER C C 175.732 0.000 1 610 146 146 SER CA C 60.430 0.000 1 611 146 146 SER CB C 63.107 0.000 1 612 146 146 SER N N 110.931 0.058 1 613 147 147 ARG H H 6.976 0.004 1 614 147 147 ARG C C 176.315 0.000 1 615 147 147 ARG CA C 57.840 0.000 1 616 147 147 ARG CB C 31.019 0.000 1 617 147 147 ARG N N 119.045 0.022 1 618 148 148 ASP H H 6.730 0.006 1 619 148 148 ASP C C 174.662 0.000 1 620 148 148 ASP CA C 54.213 0.000 1 621 148 148 ASP CB C 41.859 0.000 1 622 148 148 ASP N N 114.613 0.036 1 623 149 149 TRP H H 8.160 0.008 1 624 149 149 TRP C C 174.825 0.000 1 625 149 149 TRP CA C 54.202 0.000 1 626 149 149 TRP CB C 25.816 0.000 1 627 149 149 TRP N N 123.798 0.050 1 628 150 150 HIS H H 8.080 0.015 1 629 150 150 HIS C C 175.274 0.000 1 630 150 150 HIS CA C 57.973 0.000 1 631 150 150 HIS CB C 29.177 0.000 1 632 150 150 HIS N N 119.341 0.103 1 633 151 151 GLY H H 8.947 0.017 1 634 151 151 GLY C C 173.758 0.000 1 635 151 151 GLY CA C 44.779 0.000 1 636 151 151 GLY N N 113.977 0.065 1 637 152 152 VAL H H 7.504 0.003 1 638 152 152 VAL CA C 59.528 0.000 1 639 152 152 VAL N N 122.314 0.056 1 640 153 153 PRO C C 175.285 0.000 1 641 153 153 PRO CA C 63.005 0.000 1 642 153 153 PRO CB C 32.157 0.000 1 643 154 154 GLY H H 7.554 0.004 1 644 154 154 GLY C C 171.899 0.000 1 645 154 154 GLY CA C 46.608 0.000 1 646 154 154 GLY N N 103.963 0.033 1 647 155 155 GLN H H 7.393 0.006 1 648 155 155 GLN C C 175.047 0.000 1 649 155 155 GLN CA C 55.621 0.000 1 650 155 155 GLN N N 117.389 0.058 1 651 156 156 VAL H H 9.443 0.002 1 652 156 156 VAL C C 174.233 0.000 1 653 156 156 VAL CA C 60.256 0.000 1 654 156 156 VAL N N 120.851 0.102 1 655 157 157 ASP H H 8.912 0.001 1 656 157 157 ASP C C 174.302 0.000 1 657 157 157 ASP CA C 55.825 0.000 1 658 157 157 ASP CB C 43.648 0.000 1 659 157 157 ASP N N 119.771 0.026 1 660 158 158 ALA H H 7.755 0.008 1 661 158 158 ALA C C 175.583 0.000 1 662 158 158 ALA CA C 51.838 0.000 1 663 158 158 ALA CB C 21.084 0.000 1 664 158 158 ALA N N 112.004 0.072 1 665 159 159 ALA H H 9.177 0.004 1 666 159 159 ALA C C 174.455 0.000 1 667 159 159 ALA CA C 51.713 0.000 1 668 159 159 ALA CB C 23.803 0.000 1 669 159 159 ALA N N 123.617 0.041 1 670 160 160 MET H H 8.346 0.003 1 671 160 160 MET C C 175.947 0.000 1 672 160 160 MET CA C 56.137 0.000 1 673 160 160 MET N N 111.989 0.063 1 674 161 161 ALA H H 7.790 0.009 1 675 161 161 ALA C C 178.288 0.000 1 676 161 161 ALA CA C 52.359 0.000 1 677 161 161 ALA CB C 21.637 0.000 1 678 161 161 ALA N N 117.460 0.018 1 679 162 162 GLY H H 8.709 0.005 1 680 162 162 GLY C C 173.161 0.000 1 681 162 162 GLY CA C 44.481 0.000 1 682 162 162 GLY N N 110.348 0.016 1 683 163 163 ARG H H 8.702 0.002 1 684 163 163 ARG C C 177.540 0.000 1 685 163 163 ARG CA C 59.490 0.000 1 686 163 163 ARG CB C 31.241 0.000 1 687 163 163 ARG N N 122.507 0.017 1 688 164 164 ILE H H 8.473 0.003 1 689 164 164 ILE C C 175.312 0.000 1 690 164 164 ILE CA C 61.102 0.000 1 691 164 164 ILE CB C 39.966 0.000 1 692 164 164 ILE N N 112.963 0.105 1 693 165 165 SER H H 7.593 0.006 1 694 165 165 SER C C 171.831 0.000 1 695 165 165 SER CA C 56.861 0.000 1 696 165 165 SER CB C 65.654 0.000 1 697 165 165 SER N N 116.801 0.055 1 698 166 166 VAL H H 8.481 0.004 1 699 166 166 VAL C C 172.838 0.000 1 700 166 166 VAL CA C 59.567 0.000 1 701 166 166 VAL CB C 33.898 0.000 1 702 166 166 VAL N N 114.930 0.047 1 703 167 167 PHE H H 9.087 0.005 1 704 167 167 PHE C C 174.236 0.000 1 705 167 167 PHE CA C 56.055 0.000 1 706 167 167 PHE CB C 42.320 0.000 1 707 167 167 PHE N N 119.995 0.055 1 708 168 168 PHE H H 8.761 0.006 1 709 168 168 PHE C C 174.261 0.000 1 710 168 168 PHE CA C 56.885 0.000 1 711 168 168 PHE CB C 43.417 0.000 1 712 168 168 PHE N N 117.917 0.031 1 713 169 169 PHE H H 8.305 0.012 1 714 169 169 PHE C C 175.025 0.000 1 715 169 169 PHE CA C 57.539 0.000 1 716 169 169 PHE CB C 39.599 0.000 1 717 169 169 PHE N N 121.076 0.091 1 718 170 170 SER H H 9.405 0.007 1 719 170 170 SER C C 174.834 0.000 1 720 170 170 SER CA C 57.281 0.000 1 721 170 170 SER CB C 63.568 0.000 1 722 170 170 SER N N 117.648 0.085 1 723 171 171 GLY H H 10.509 0.004 1 724 171 171 GLY C C 174.154 0.000 1 725 171 171 GLY CA C 48.134 0.000 1 726 171 171 GLY N N 122.341 0.024 1 727 172 172 ASP H H 9.220 0.010 1 728 172 172 ASP C C 176.517 0.000 1 729 172 172 ASP CA C 53.825 0.000 1 730 172 172 ASP CB C 40.755 0.000 1 731 172 172 ASP N N 125.889 0.027 1 732 173 173 LYS H H 8.519 0.001 1 733 173 173 LYS C C 174.113 0.000 1 734 173 173 LYS CA C 55.481 0.000 1 735 173 173 LYS CB C 37.706 0.000 1 736 173 173 LYS N N 121.839 0.068 1 737 174 174 TYR H H 8.990 0.007 1 738 174 174 TYR C C 171.996 0.000 1 739 174 174 TYR CA C 55.677 0.000 1 740 174 174 TYR CB C 42.514 0.000 1 741 174 174 TYR N N 114.553 0.030 1 742 175 175 TYR H H 8.789 0.006 1 743 175 175 TYR CA C 57.258 0.000 1 744 175 175 TYR N N 116.022 0.047 1 745 176 176 ARG C C 173.503 0.000 1 746 176 176 ARG CA C 54.615 0.000 1 747 176 176 ARG CB C 35.322 0.000 1 748 177 177 VAL H H 9.022 0.011 1 749 177 177 VAL C C 174.320 0.000 1 750 177 177 VAL CA C 60.164 0.000 1 751 177 177 VAL CB C 34.554 0.000 1 752 177 177 VAL N N 126.904 0.068 1 753 178 178 ASN H H 7.775 0.009 1 754 178 178 ASN C C 177.024 0.000 1 755 178 178 ASN CA C 54.565 0.000 1 756 178 178 ASN CB C 40.107 0.000 1 757 178 178 ASN N N 126.591 0.083 1 758 179 179 LEU H H 8.568 0.002 1 759 179 179 LEU C C 177.384 0.000 1 760 179 179 LEU CA C 58.055 0.000 1 761 179 179 LEU CB C 42.603 0.000 1 762 179 179 LEU N N 126.491 0.027 1 763 180 180 ARG H H 8.221 0.006 1 764 180 180 ARG C C 178.617 0.000 1 765 180 180 ARG CA C 58.931 0.000 1 766 180 180 ARG CB C 30.028 0.000 1 767 180 180 ARG N N 117.757 0.026 1 768 181 181 THR H H 8.015 0.010 1 769 181 181 THR C C 175.513 0.000 1 770 181 181 THR CA C 61.828 0.000 1 771 181 181 THR CB C 69.856 0.000 1 772 181 181 THR N N 107.004 0.040 1 773 182 182 ARG H H 8.205 0.006 1 774 182 182 ARG C C 172.904 0.000 1 775 182 182 ARG CA C 56.828 0.000 1 776 182 182 ARG CB C 26.873 0.000 1 777 182 182 ARG N N 116.117 0.055 1 778 183 183 ARG H H 7.507 0.008 1 779 183 183 ARG C C 176.327 0.000 1 780 183 183 ARG CA C 53.933 0.000 1 781 183 183 ARG CB C 33.616 0.000 1 782 183 183 ARG N N 114.681 0.056 1 783 184 184 VAL H H 8.148 0.004 1 784 184 184 VAL C C 176.758 0.000 1 785 184 184 VAL CA C 63.191 0.000 1 786 184 184 VAL CB C 33.143 0.000 1 787 184 184 VAL N N 124.383 0.017 1 788 185 185 ASP H H 8.330 0.009 1 789 185 185 ASP C C 175.907 0.000 1 790 185 185 ASP CA C 55.471 0.000 1 791 185 185 ASP CB C 42.595 0.000 1 792 185 185 ASP N N 130.189 0.042 1 793 186 186 THR H H 8.734 0.005 1 794 186 186 THR C C 173.622 0.000 1 795 186 186 THR CA C 62.854 0.000 1 796 186 186 THR CB C 68.857 0.000 1 797 186 186 THR N N 118.525 0.061 1 798 187 187 VAL H H 7.730 0.003 1 799 187 187 VAL C C 173.582 0.000 1 800 187 187 VAL CA C 59.370 0.000 1 801 187 187 VAL CB C 36.239 0.000 1 802 187 187 VAL N N 121.274 0.027 1 803 188 188 ASP H H 7.996 0.001 1 804 188 188 ASP CA C 50.886 0.000 1 805 188 188 ASP N N 118.819 0.090 1 806 190 190 PRO C C 176.891 0.000 1 807 190 190 PRO CA C 63.200 0.000 1 808 190 190 PRO CB C 32.309 0.000 1 809 191 191 TYR H H 8.331 0.009 1 810 191 191 TYR CA C 58.655 0.000 1 811 191 191 TYR N N 115.425 0.042 1 812 192 192 PRO C C 174.910 0.000 1 813 192 192 PRO CA C 61.251 0.000 1 814 192 192 PRO CB C 33.539 0.000 1 815 193 193 ARG H H 7.616 0.013 1 816 193 193 ARG C C 175.353 0.000 1 817 193 193 ARG CA C 53.722 0.000 1 818 193 193 ARG CB C 35.088 0.000 1 819 193 193 ARG N N 119.255 0.074 1 820 194 194 SER H H 8.653 0.008 1 821 194 194 SER C C 177.314 0.000 1 822 194 194 SER CA C 58.218 0.000 1 823 194 194 SER CB C 64.340 0.000 1 824 194 194 SER N N 113.146 0.029 1 825 195 195 ILE H H 9.057 0.006 1 826 195 195 ILE C C 178.357 0.000 1 827 195 195 ILE CA C 65.828 0.000 1 828 195 195 ILE N N 130.849 0.021 1 829 196 196 ALA H H 9.509 0.007 1 830 196 196 ALA C C 179.424 0.000 1 831 196 196 ALA CA C 55.277 0.000 1 832 196 196 ALA CB C 17.648 0.000 1 833 196 196 ALA N N 123.136 0.006 1 834 197 197 GLN H H 8.045 0.007 1 835 197 197 GLN C C 177.856 0.000 1 836 197 197 GLN CA C 58.029 0.000 1 837 197 197 GLN CB C 29.234 0.000 1 838 197 197 GLN N N 115.922 0.016 1 839 198 198 TYR H H 7.674 0.006 1 840 198 198 TYR C C 176.812 0.000 1 841 198 198 TYR CA C 61.840 0.066 1 842 198 198 TYR CB C 40.464 0.000 1 843 198 198 TYR N N 114.208 0.031 1 844 199 199 TRP H H 8.802 0.023 1 845 199 199 TRP CA C 59.036 0.000 1 846 199 199 TRP N N 116.519 0.072 1 847 200 200 LEU C C 176.677 0.000 1 848 200 200 LEU CA C 54.200 0.000 1 849 200 200 LEU CB C 42.382 0.000 1 850 201 201 GLY H H 7.085 0.009 1 851 201 201 GLY C C 175.310 0.000 1 852 201 201 GLY CA C 46.436 0.000 1 853 201 201 GLY N N 104.849 0.084 1 854 202 202 CYS H H 8.142 0.004 1 855 202 202 CYS CA C 56.230 0.000 1 856 202 202 CYS N N 119.740 0.043 1 857 203 203 PRO C C 175.833 0.000 1 858 203 203 PRO CA C 63.466 0.000 1 859 203 203 PRO CB C 31.866 0.000 1 860 204 204 ALA H H 7.898 0.004 1 861 204 204 ALA CA C 53.762 0.000 1 862 204 204 ALA N N 128.860 0.056 1 stop_ save_