data_50241 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shifts of Vitronectin Hemopexin-like Domain with DHPC and CaCl2 ; _BMRB_accession_number 50241 _BMRB_flat_file_name bmr50241.str _Entry_type original _Submission_date 2020-04-21 _Accession_date 2020-04-21 _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" 176 "13C chemical shifts" 529 "15N chemical shifts" 176 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 50261 'Vitronectin hemopexin-like domain with DHPC' stop_ _Original_release_date 2020-04-21 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 CaCl2 and DHPC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Vitronectin hemopexin-like domain' $entity_1 'Calcium ion, 1' $entity_CA 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_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_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]' $entity_CA 2 mM 'natural abundance' 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 175.942 0.000 1 2 5 5 SER CA C 59.726 0.000 1 3 5 5 SER CB C 64.421 0.000 1 4 6 6 GLY H H 9.291 0.010 1 5 6 6 GLY C C 173.603 0.000 1 6 6 6 GLY CA C 45.256 0.026 1 7 6 6 GLY N N 111.725 0.030 1 8 7 7 LYS H H 7.545 0.009 1 9 7 7 LYS CA C 54.987 0.000 1 10 7 7 LYS N N 120.323 0.051 1 11 8 8 PRO C C 176.791 0.000 1 12 8 8 PRO CA C 63.412 0.000 1 13 8 8 PRO CB C 32.477 0.000 1 14 9 9 PHE H H 9.499 0.007 1 15 9 9 PHE C C 173.164 0.000 1 16 9 9 PHE CA C 59.536 0.078 1 17 9 9 PHE CB C 42.288 0.000 1 18 9 9 PHE N N 121.066 0.044 1 19 10 10 ASP H H 9.319 0.008 1 20 10 10 ASP C C 175.968 0.000 1 21 10 10 ASP CA C 56.184 0.000 1 22 10 10 ASP CB C 43.271 0.000 1 23 10 10 ASP N N 115.018 0.040 1 24 11 11 ALA H H 7.770 0.010 1 25 11 11 ALA C C 174.636 0.000 1 26 11 11 ALA CA C 52.289 0.054 1 27 11 11 ALA CB C 21.728 0.000 1 28 11 11 ALA N N 117.292 0.067 1 29 12 12 PHE H H 8.828 0.006 1 30 12 12 PHE C C 176.509 0.000 1 31 12 12 PHE CA C 57.479 0.034 1 32 12 12 PHE CB C 44.752 0.000 1 33 12 12 PHE N N 122.263 0.061 1 34 13 13 THR H H 9.217 0.010 1 35 13 13 THR C C 171.699 0.000 1 36 13 13 THR CA C 61.684 0.026 1 37 13 13 THR CB C 68.654 0.000 1 38 13 13 THR N N 110.512 0.040 1 39 14 14 ASP H H 6.643 0.012 1 40 14 14 ASP C C 176.176 0.000 1 41 14 14 ASP CA C 55.319 0.037 1 42 14 14 ASP CB C 44.468 0.000 1 43 14 14 ASP N N 111.979 0.073 1 44 15 15 LEU H H 7.920 0.019 1 45 15 15 LEU C C 176.497 0.000 1 46 15 15 LEU CA C 56.757 0.024 1 47 15 15 LEU CB C 44.244 0.000 1 48 15 15 LEU N N 120.824 0.036 1 49 16 16 LYS H H 9.188 0.008 1 50 16 16 LYS CA C 56.101 0.000 1 51 16 16 LYS N N 127.515 0.067 1 52 17 17 ASN C C 175.978 0.000 1 53 17 17 ASN CA C 54.548 0.000 1 54 17 17 ASN CB C 37.399 0.000 1 55 18 18 GLY H H 8.418 0.011 1 56 18 18 GLY C C 171.968 0.000 1 57 18 18 GLY CA C 46.267 0.029 1 58 18 18 GLY N N 103.144 0.020 1 59 19 19 SER H H 7.818 0.008 1 60 19 19 SER C C 171.693 0.000 1 61 19 19 SER CA C 56.659 0.011 1 62 19 19 SER CB C 66.841 0.000 1 63 19 19 SER N N 113.848 0.010 1 64 20 20 LEU H H 8.616 0.017 1 65 20 20 LEU C C 173.640 0.000 1 66 20 20 LEU CA C 55.285 0.063 1 67 20 20 LEU CB C 42.479 0.000 1 68 20 20 LEU N N 118.118 0.060 1 69 21 21 PHE H H 8.586 0.012 1 70 21 21 PHE C C 173.316 0.000 1 71 21 21 PHE CA C 56.676 0.031 1 72 21 21 PHE CB C 42.005 0.000 1 73 21 21 PHE N N 116.989 0.036 1 74 22 22 ALA H H 8.873 0.009 1 75 22 22 ALA C C 175.547 0.000 1 76 22 22 ALA CA C 49.457 0.027 1 77 22 22 ALA CB C 22.154 0.000 1 78 22 22 ALA N N 123.267 0.073 1 79 23 23 PHE H H 8.814 0.013 1 80 23 23 PHE C C 175.886 0.000 1 81 23 23 PHE CA C 56.787 0.002 1 82 23 23 PHE CB C 40.657 0.000 1 83 23 23 PHE N N 118.305 0.074 1 84 24 24 ARG H H 9.192 0.013 1 85 24 24 ARG C C 175.639 0.000 1 86 24 24 ARG CA C 57.741 0.074 1 87 24 24 ARG CB C 33.146 0.000 1 88 24 24 ARG N N 124.317 0.035 1 89 25 25 GLY H H 9.634 0.012 1 90 25 25 GLY C C 174.875 0.000 1 91 25 25 GLY CA C 47.174 0.105 1 92 25 25 GLY N N 121.588 0.050 1 93 26 26 GLN H H 8.892 0.006 1 94 26 26 GLN C C 175.643 0.000 1 95 26 26 GLN CA C 55.707 0.006 1 96 26 26 GLN CB C 28.316 0.000 1 97 26 26 GLN N N 123.875 0.029 1 98 27 27 TYR H H 8.291 0.011 1 99 27 27 TYR C C 174.667 0.000 1 100 27 27 TYR CA C 59.510 0.024 1 101 27 27 TYR N N 119.739 0.052 1 102 28 28 SER H H 8.885 0.011 1 103 28 28 SER C C 173.587 0.000 1 104 28 28 SER CA C 56.071 0.015 1 105 28 28 SER CB C 65.509 0.000 1 106 28 28 SER N N 117.068 0.038 1 107 29 29 TYR H H 9.535 0.015 1 108 29 29 TYR C C 174.927 0.000 1 109 29 29 TYR CA C 56.285 0.088 1 110 29 29 TYR CB C 44.582 0.000 1 111 29 29 TYR N N 126.006 0.064 1 112 30 30 GLU H H 8.734 0.004 1 113 30 30 GLU C C 175.524 0.000 1 114 30 30 GLU CA C 55.672 0.022 1 115 30 30 GLU CB C 29.971 0.000 1 116 30 30 GLU N N 121.014 0.049 1 117 31 31 LEU H H 8.665 0.011 1 118 31 31 LEU C C 174.223 0.000 1 119 31 31 LEU CA C 54.251 0.010 1 120 31 31 LEU CB C 43.491 0.000 1 121 31 31 LEU N N 128.759 0.065 1 122 32 32 ASP H H 8.208 0.003 1 123 32 32 ASP C C 176.794 0.000 1 124 32 32 ASP CA C 52.480 0.067 1 125 32 32 ASP CB C 44.830 0.000 1 126 32 32 ASP N N 121.056 0.043 1 127 33 33 GLU H H 8.821 0.007 1 128 33 33 GLU C C 176.811 0.000 1 129 33 33 GLU CA C 58.705 0.028 1 130 33 33 GLU CB C 29.880 0.000 1 131 33 33 GLU N N 124.086 0.043 1 132 34 34 LYS H H 8.730 0.008 1 133 34 34 LYS C C 176.504 0.000 1 134 34 34 LYS CA C 56.208 0.003 1 135 34 34 LYS CB C 31.998 0.000 1 136 34 34 LYS N N 117.788 0.054 1 137 35 35 ALA H H 7.763 0.008 1 138 35 35 ALA C C 177.473 0.000 1 139 35 35 ALA CA C 51.820 0.013 1 140 35 35 ALA CB C 20.459 0.000 1 141 35 35 ALA N N 123.261 0.065 1 142 36 36 VAL H H 8.274 0.007 1 143 36 36 VAL C C 175.813 0.000 1 144 36 36 VAL CA C 63.645 0.063 1 145 36 36 VAL CB C 31.858 0.000 1 146 36 36 VAL N N 116.346 0.039 1 147 37 37 ARG H H 7.699 0.007 1 148 37 37 ARG CA C 53.130 0.000 1 149 37 37 ARG N N 118.331 0.036 1 150 38 38 PRO C C 176.736 0.000 1 151 38 38 PRO CA C 62.984 0.001 1 152 38 38 PRO CB C 32.162 0.000 1 153 39 39 GLY H H 8.288 0.006 1 154 39 39 GLY C C 172.988 0.000 1 155 39 39 GLY CA C 44.952 0.010 1 156 39 39 GLY N N 108.291 0.054 1 157 40 40 TYR H H 8.095 0.009 1 158 40 40 TYR CA C 56.437 0.000 1 159 40 40 TYR N N 120.851 0.042 1 160 41 41 PRO C C 175.728 0.000 1 161 41 41 PRO CA C 62.104 0.000 1 162 41 41 PRO CB C 31.073 0.000 1 163 42 42 LYS H H 7.670 0.011 1 164 42 42 LYS C C 174.879 0.000 1 165 42 42 LYS CA C 52.792 0.026 1 166 42 42 LYS CB C 31.704 0.000 1 167 42 42 LYS N N 118.113 0.057 1 168 43 43 LEU H H 8.903 0.007 1 169 43 43 LEU C C 177.393 0.000 1 170 43 43 LEU CA C 58.995 0.012 1 171 43 43 LEU CB C 39.668 0.000 1 172 43 43 LEU N N 119.732 0.031 1 173 44 44 ILE H H 8.771 0.010 1 174 44 44 ILE C C 179.000 0.000 1 175 44 44 ILE CA C 66.631 0.006 1 176 44 44 ILE CB C 38.460 0.000 1 177 44 44 ILE N N 124.854 0.064 1 178 45 45 ARG H H 8.824 0.012 1 179 45 45 ARG C C 177.858 0.000 1 180 45 45 ARG CA C 58.951 0.000 1 181 45 45 ARG CB C 29.687 0.000 1 182 45 45 ARG N N 118.727 0.051 1 183 46 46 ASP H H 6.940 0.006 1 184 46 46 ASP C C 176.815 0.000 1 185 46 46 ASP CA C 56.359 0.022 1 186 46 46 ASP CB C 40.967 0.000 1 187 46 46 ASP N N 118.188 0.040 1 188 47 47 VAL H H 7.569 0.009 1 189 47 47 VAL C C 176.589 0.000 1 190 47 47 VAL CA C 64.984 0.041 1 191 47 47 VAL CB C 34.282 0.000 1 192 47 47 VAL N N 118.892 0.033 1 193 48 48 TRP H H 8.695 0.011 1 194 48 48 TRP C C 176.230 0.000 1 195 48 48 TRP CA C 56.079 0.003 1 196 48 48 TRP CB C 29.934 0.000 1 197 48 48 TRP N N 118.095 0.084 1 198 49 49 GLY H H 7.118 0.008 1 199 49 49 GLY C C 173.312 0.000 1 200 49 49 GLY CA C 46.242 0.003 1 201 49 49 GLY N N 104.385 0.038 1 202 50 50 ILE H H 6.564 0.006 1 203 50 50 ILE C C 172.592 0.000 1 204 50 50 ILE CA C 58.662 0.030 1 205 50 50 ILE CB C 41.678 0.000 1 206 50 50 ILE N N 113.360 0.066 1 207 51 51 GLU H H 7.726 0.008 1 208 51 51 GLU C C 178.114 0.000 1 209 51 51 GLU CA C 55.379 0.007 1 210 51 51 GLU CB C 30.796 0.000 1 211 51 51 GLU N N 116.919 0.026 1 212 52 52 GLY H H 8.282 0.011 1 213 52 52 GLY CA C 43.495 0.000 1 214 52 52 GLY N N 107.829 0.074 1 215 53 53 PRO C C 175.982 0.000 1 216 53 53 PRO CA C 61.715 0.000 1 217 53 53 PRO CB C 35.236 0.000 1 218 54 54 ILE H H 9.071 0.008 1 219 54 54 ILE C C 175.197 0.000 1 220 54 54 ILE CA C 58.227 0.008 1 221 54 54 ILE N N 120.110 0.086 1 222 55 55 ASP H H 8.782 0.006 1 223 55 55 ASP C C 176.970 0.000 1 224 55 55 ASP CA C 56.310 0.080 1 225 55 55 ASP CB C 42.542 0.000 1 226 55 55 ASP N N 122.785 0.055 1 227 56 56 ALA H H 8.199 0.008 1 228 56 56 ALA C C 174.864 0.000 1 229 56 56 ALA CA C 51.705 0.058 1 230 56 56 ALA CB C 22.564 0.000 1 231 56 56 ALA N N 117.752 0.043 1 232 57 57 ALA H H 9.058 0.008 1 233 57 57 ALA C C 174.380 0.000 1 234 57 57 ALA CA C 51.727 0.040 1 235 57 57 ALA CB C 23.074 0.000 1 236 57 57 ALA N N 123.287 0.021 1 237 58 58 PHE H H 8.483 0.007 1 238 58 58 PHE CA C 55.677 0.000 1 239 58 58 PHE N N 114.572 0.056 1 240 59 59 THR C C 172.978 0.000 1 241 59 59 THR CA C 62.192 0.000 1 242 59 59 THR CB C 72.832 0.000 1 243 60 60 ARG H H 9.134 0.007 1 244 60 60 ARG CA C 55.642 0.000 1 245 60 60 ARG N N 125.752 0.053 1 246 61 61 ILE C C 178.710 0.000 1 247 61 61 ILE CA C 58.758 0.000 1 248 61 61 ILE CB C 42.734 0.000 1 249 62 62 ASN H H 8.462 0.008 1 250 62 62 ASN C C 175.550 0.000 1 251 62 62 ASN CA C 53.625 0.009 1 252 62 62 ASN CB C 39.990 0.000 1 253 62 62 ASN N N 114.757 0.056 1 254 63 63 SER H H 7.402 0.007 1 255 63 63 SER C C 174.911 0.000 1 256 63 63 SER CA C 59.825 0.029 1 257 63 63 SER CB C 62.706 0.000 1 258 63 63 SER N N 115.823 0.023 1 259 64 64 GLN H H 8.199 0.007 1 260 64 64 GLN C C 176.241 0.000 1 261 64 64 GLN CA C 56.758 0.005 1 262 64 64 GLN CB C 28.676 0.000 1 263 64 64 GLN N N 118.749 0.054 1 264 65 65 GLY H H 7.848 0.007 1 265 65 65 GLY C C 175.040 0.000 1 266 65 65 GLY CA C 47.188 0.000 1 267 65 65 GLY N N 106.749 0.041 1 268 66 66 LYS H H 8.216 0.006 1 269 66 66 LYS C C 174.766 0.000 1 270 66 66 LYS CA C 55.957 0.029 1 271 66 66 LYS CB C 33.901 0.000 1 272 66 66 LYS N N 119.910 0.036 1 273 67 67 THR H H 9.068 0.009 1 274 67 67 THR C C 172.516 0.000 1 275 67 67 THR CA C 63.075 0.044 1 276 67 67 THR CB C 71.804 0.000 1 277 67 67 THR N N 119.841 0.024 1 278 68 68 TYR H H 9.420 0.007 1 279 68 68 TYR C C 173.921 0.000 1 280 68 68 TYR CA C 56.118 0.012 1 281 68 68 TYR CB C 40.483 0.000 1 282 68 68 TYR N N 128.321 0.039 1 283 69 69 LEU H H 8.604 0.006 1 284 69 69 LEU C C 175.543 0.000 1 285 69 69 LEU CA C 53.704 0.016 1 286 69 69 LEU CB C 44.495 0.000 1 287 69 69 LEU N N 119.439 0.080 1 288 70 70 PHE H H 8.634 0.007 1 289 70 70 PHE C C 175.589 0.000 1 290 70 70 PHE CA C 57.737 0.041 1 291 70 70 PHE CB C 41.347 0.000 1 292 70 70 PHE N N 119.503 0.066 1 293 71 71 LYS H H 9.262 0.005 1 294 71 71 LYS C C 176.272 0.000 1 295 71 71 LYS CA C 57.680 0.000 1 296 71 71 LYS CB C 35.798 0.000 1 297 71 71 LYS N N 122.026 0.020 1 298 72 72 GLY H H 10.040 0.008 1 299 72 72 GLY C C 175.394 0.000 1 300 72 72 GLY CA C 47.600 0.024 1 301 72 72 GLY N N 121.371 0.037 1 302 73 73 SER H H 9.127 0.008 1 303 73 73 SER C C 174.709 0.000 1 304 73 73 SER CA C 58.403 0.003 1 305 73 73 SER CB C 64.563 0.000 1 306 73 73 SER N N 124.322 0.037 1 307 74 74 GLN H H 8.354 0.007 1 308 74 74 GLN C C 172.989 0.000 1 309 74 74 GLN CA C 55.285 0.052 1 310 74 74 GLN CB C 35.655 0.000 1 311 74 74 GLN N N 121.732 0.047 1 312 75 75 TYR H H 8.733 0.007 1 313 75 75 TYR C C 171.584 0.000 1 314 75 75 TYR CA C 56.205 0.003 1 315 75 75 TYR CB C 41.844 0.000 1 316 75 75 TYR N N 114.288 0.050 1 317 76 76 TRP H H 9.112 0.008 1 318 76 76 TRP CA C 58.682 0.000 1 319 76 76 TRP N N 120.514 0.075 1 320 77 77 ARG C C 172.050 0.000 1 321 77 77 ARG CA C 53.749 0.000 1 322 77 77 ARG CB C 34.332 0.000 1 323 78 78 PHE H H 9.355 0.011 1 324 78 78 PHE C C 174.499 0.000 1 325 78 78 PHE CA C 56.387 0.014 1 326 78 78 PHE CB C 40.188 0.000 1 327 78 78 PHE N N 123.593 0.028 1 328 79 79 GLU H H 8.568 0.010 1 329 79 79 GLU C C 175.994 0.000 1 330 79 79 GLU CA C 55.505 0.000 1 331 79 79 GLU CB C 32.342 0.000 1 332 79 79 GLU N N 124.293 0.056 1 333 80 80 ASP H H 9.395 0.012 1 334 80 80 ASP C C 175.760 0.000 1 335 80 80 ASP CA C 55.724 0.040 1 336 80 80 ASP CB C 40.017 0.000 1 337 80 80 ASP N N 129.904 0.063 1 338 81 81 GLY H H 8.828 0.007 1 339 81 81 GLY C C 173.604 0.000 1 340 81 81 GLY CA C 45.261 0.037 1 341 81 81 GLY N N 102.503 0.065 1 342 82 82 VAL H H 7.937 0.008 1 343 82 82 VAL C C 176.503 0.000 1 344 82 82 VAL CA C 61.687 0.025 1 345 82 82 VAL CB C 33.478 0.000 1 346 82 82 VAL N N 121.988 0.030 1 347 83 83 LEU H H 9.039 0.008 1 348 83 83 LEU C C 176.145 0.000 1 349 83 83 LEU CA C 56.026 0.004 1 350 83 83 LEU CB C 41.777 0.000 1 351 83 83 LEU N N 133.675 0.049 1 352 84 84 ASP H H 8.439 0.008 1 353 84 84 ASP CA C 53.434 0.000 1 354 84 84 ASP N N 129.593 0.024 1 355 85 85 PRO C C 176.988 0.000 1 356 85 85 PRO CA C 63.393 0.000 1 357 85 85 PRO CB C 31.853 0.000 1 358 86 86 ASP H H 8.576 0.009 1 359 86 86 ASP C C 173.865 0.000 1 360 86 86 ASP CA C 55.748 0.000 1 361 86 86 ASP CB C 38.746 0.000 1 362 86 86 ASP N N 115.227 0.045 1 363 87 87 TYR H H 7.299 0.008 1 364 87 87 TYR CA C 57.795 0.000 1 365 87 87 TYR N N 114.955 0.024 1 366 88 88 PRO C C 175.072 0.000 1 367 88 88 PRO CA C 61.827 0.000 1 368 88 88 PRO CB C 34.421 0.000 1 369 89 89 ARG H H 7.745 0.007 1 370 89 89 ARG C C 174.421 0.000 1 371 89 89 ARG CA C 53.867 0.002 1 372 89 89 ARG CB C 34.312 0.000 1 373 89 89 ARG N N 117.109 0.032 1 374 90 90 ASN H H 8.895 0.005 1 375 90 90 ASN C C 178.012 0.000 1 376 90 90 ASN CA C 53.042 0.057 1 377 90 90 ASN CB C 37.690 0.000 1 378 90 90 ASN N N 118.602 0.045 1 379 91 91 ILE H H 9.041 0.007 1 380 91 91 ILE C C 177.248 0.000 1 381 91 91 ILE CA C 67.318 0.005 1 382 91 91 ILE CB C 38.474 0.000 1 383 91 91 ILE N N 128.008 0.046 1 384 92 92 SER H H 8.925 0.005 1 385 92 92 SER C C 175.641 0.000 1 386 92 92 SER CA C 60.847 0.023 1 387 92 92 SER CB C 62.906 0.000 1 388 92 92 SER N N 112.329 0.037 1 389 93 93 ASP H H 7.312 0.007 1 390 93 93 ASP C C 176.986 0.000 1 391 93 93 ASP CA C 55.437 0.022 1 392 93 93 ASP CB C 41.654 0.000 1 393 93 93 ASP N N 118.995 0.054 1 394 94 94 GLY H H 7.816 0.007 1 395 94 94 GLY C C 173.139 0.000 1 396 94 94 GLY CA C 45.910 0.040 1 397 94 94 GLY N N 106.352 0.048 1 398 95 95 PHE H H 8.488 0.008 1 399 95 95 PHE C C 173.592 0.000 1 400 95 95 PHE CA C 55.818 0.009 1 401 95 95 PHE CB C 38.169 0.000 1 402 95 95 PHE N N 120.119 0.035 1 403 96 96 ASP H H 8.036 0.006 1 404 96 96 ASP C C 176.948 0.000 1 405 96 96 ASP CA C 56.421 0.001 1 406 96 96 ASP CB C 41.278 0.000 1 407 96 96 ASP N N 120.998 0.035 1 408 97 97 GLY H H 8.471 0.008 1 409 97 97 GLY C C 173.426 0.000 1 410 97 97 GLY CA C 45.450 0.013 1 411 97 97 GLY N N 112.619 0.037 1 412 98 98 ILE H H 7.415 0.007 1 413 98 98 ILE CA C 54.266 0.000 1 414 98 98 ILE N N 122.967 0.033 1 415 99 99 PRO C C 172.444 0.000 1 416 99 99 PRO CA C 62.196 0.000 1 417 99 99 PRO CB C 32.233 0.000 1 418 100 100 ASP H H 7.008 0.007 1 419 100 100 ASP C C 176.581 0.000 1 420 100 100 ASP CA C 52.924 0.011 1 421 100 100 ASP CB C 42.541 0.000 1 422 100 100 ASP N N 110.405 0.029 1 423 101 101 ASN H H 8.079 0.009 1 424 101 101 ASN C C 175.559 0.000 1 425 101 101 ASN CA C 54.187 0.006 1 426 101 101 ASN CB C 36.955 0.000 1 427 101 101 ASN N N 114.447 0.029 1 428 102 102 VAL H H 8.203 0.007 1 429 102 102 VAL C C 175.777 0.000 1 430 102 102 VAL CA C 62.869 0.010 1 431 102 102 VAL CB C 32.406 0.000 1 432 102 102 VAL N N 112.939 0.049 1 433 103 103 ASP H H 9.091 0.013 1 434 103 103 ASP C C 175.821 0.000 1 435 103 103 ASP CA C 56.142 0.086 1 436 103 103 ASP CB C 41.517 0.000 1 437 103 103 ASP N N 118.273 0.048 1 438 104 104 ALA H H 7.534 0.009 1 439 104 104 ALA C C 174.407 0.000 1 440 104 104 ALA CA C 51.212 0.047 1 441 104 104 ALA CB C 22.816 0.000 1 442 104 104 ALA N N 117.333 0.081 1 443 105 105 ALA H H 8.740 0.009 1 444 105 105 ALA C C 175.043 0.000 1 445 105 105 ALA CA C 51.524 0.106 1 446 105 105 ALA CB C 24.501 0.000 1 447 105 105 ALA N N 122.252 0.013 1 448 106 106 LEU H H 8.716 0.010 1 449 106 106 LEU CA C 58.425 0.000 1 450 106 106 LEU N N 111.066 0.046 1 451 107 107 ALA C C 175.549 0.000 1 452 107 107 ALA CA C 50.583 0.000 1 453 107 107 ALA CB C 21.487 0.000 1 454 108 108 LEU H H 8.671 0.003 1 455 108 108 LEU CA C 51.394 0.000 1 456 108 108 LEU N N 120.015 0.061 1 457 109 109 PRO C C 176.807 0.000 1 458 109 109 PRO CA C 62.116 0.000 1 459 109 109 PRO CB C 32.545 0.000 1 460 110 110 ALA H H 8.684 0.007 1 461 110 110 ALA CA C 53.185 0.000 1 462 110 110 ALA N N 122.632 0.028 1 463 112 112 SER C C 174.798 0.000 1 464 112 112 SER CA C 59.495 0.000 1 465 112 112 SER CB C 64.236 0.000 1 466 113 113 TYR H H 8.374 0.011 1 467 113 113 TYR C C 175.982 0.000 1 468 113 113 TYR CA C 58.862 0.009 1 469 113 113 TYR CB C 38.317 0.000 1 470 113 113 TYR N N 120.408 0.052 1 471 114 114 SER H H 8.083 0.012 1 472 114 114 SER C C 175.024 0.000 1 473 114 114 SER CA C 58.705 0.009 1 474 114 114 SER CB C 63.780 0.000 1 475 114 114 SER N N 114.330 0.027 1 476 115 115 GLY H H 8.112 0.007 1 477 115 115 GLY C C 173.596 0.000 1 478 115 115 GLY CA C 45.540 0.001 1 479 115 115 GLY N N 110.189 0.070 1 480 116 116 ARG H H 7.943 0.012 1 481 116 116 ARG C C 175.593 0.000 1 482 116 116 ARG CA C 55.177 0.016 1 483 116 116 ARG CB C 31.575 0.000 1 484 116 116 ARG N N 119.089 0.053 1 485 117 117 GLU H H 8.757 0.005 1 486 117 117 GLU C C 176.222 0.000 1 487 117 117 GLU CA C 57.206 0.000 1 488 117 117 GLU CB C 30.850 0.000 1 489 117 117 GLU N N 123.692 0.027 1 490 118 118 ARG H H 8.225 0.013 1 491 118 118 ARG C C 173.069 0.000 1 492 118 118 ARG CA C 54.914 0.016 1 493 118 118 ARG CB C 33.643 0.000 1 494 118 118 ARG N N 122.346 0.046 1 495 119 119 VAL H H 8.696 0.009 1 496 119 119 VAL C C 174.141 0.000 1 497 119 119 VAL CA C 59.816 0.000 1 498 119 119 VAL CB C 34.765 0.000 1 499 119 119 VAL N N 120.429 0.035 1 500 120 120 TYR H H 8.830 0.006 1 501 120 120 TYR C C 173.564 0.000 1 502 120 120 TYR CA C 56.031 0.000 1 503 120 120 TYR CB C 42.442 0.000 1 504 120 120 TYR N N 122.296 0.060 1 505 121 121 PHE H H 7.954 0.007 1 506 121 121 PHE C C 174.721 0.000 1 507 121 121 PHE CA C 56.641 0.017 1 508 121 121 PHE CB C 43.668 0.000 1 509 121 121 PHE N N 115.565 0.047 1 510 122 122 PHE H H 9.047 0.006 1 511 122 122 PHE C C 175.696 0.000 1 512 122 122 PHE CA C 56.902 0.006 1 513 122 122 PHE CB C 41.147 0.000 1 514 122 122 PHE N N 119.485 0.036 1 515 123 123 LYS H H 9.566 0.007 1 516 123 123 LYS C C 175.846 0.000 1 517 123 123 LYS CA C 58.491 0.038 1 518 123 123 LYS CB C 35.411 0.000 1 519 123 123 LYS N N 123.851 0.023 1 520 124 124 GLY H H 10.103 0.008 1 521 124 124 GLY C C 174.298 0.000 1 522 124 124 GLY CA C 46.963 0.034 1 523 124 124 GLY N N 122.898 0.036 1 524 125 125 LYS H H 8.954 0.006 1 525 125 125 LYS C C 177.392 0.000 1 526 125 125 LYS CA C 56.629 0.000 1 527 125 125 LYS CB C 33.604 0.000 1 528 125 125 LYS N N 122.901 0.036 1 529 126 126 GLN H H 8.151 0.006 1 530 126 126 GLN C C 172.926 0.000 1 531 126 126 GLN CA C 55.035 0.026 1 532 126 126 GLN CB C 34.272 0.000 1 533 126 126 GLN N N 119.273 0.014 1 534 127 127 TYR H H 8.591 0.009 1 535 127 127 TYR C C 171.635 0.000 1 536 127 127 TYR CA C 55.854 0.029 1 537 127 127 TYR CB C 42.760 0.000 1 538 127 127 TYR N N 115.447 0.054 1 539 128 128 TRP H H 9.511 0.005 1 540 128 128 TRP C C 174.966 0.000 1 541 128 128 TRP CA C 57.764 0.000 1 542 128 128 TRP CB C 35.795 0.000 1 543 128 128 TRP N N 121.599 0.038 1 544 129 129 GLU H H 8.686 0.007 1 545 129 129 GLU C C 174.189 0.000 1 546 129 129 GLU CA C 55.053 0.038 1 547 129 129 GLU CB C 32.554 0.000 1 548 129 129 GLU N N 122.812 0.034 1 549 130 130 TYR H H 9.544 0.010 1 550 130 130 TYR C C 173.317 0.000 1 551 130 130 TYR CA C 57.991 0.016 1 552 130 130 TYR CB C 41.909 0.000 1 553 130 130 TYR N N 129.320 0.018 1 554 131 131 GLN H H 7.184 0.007 1 555 131 131 GLN C C 174.305 0.000 1 556 131 131 GLN CA C 54.135 0.000 1 557 131 131 GLN CB C 30.868 0.000 1 558 131 131 GLN N N 124.650 0.009 1 559 132 132 PHE H H 7.919 0.011 1 560 132 132 PHE C C 176.329 0.000 1 561 132 132 PHE CA C 60.311 0.000 1 562 132 132 PHE CB C 39.528 0.000 1 563 132 132 PHE N N 120.210 0.034 1 564 133 133 GLN H H 8.228 0.008 1 565 133 133 GLN C C 175.128 0.000 1 566 133 133 GLN CA C 55.842 0.012 1 567 133 133 GLN CB C 28.926 0.000 1 568 133 133 GLN N N 117.670 0.059 1 569 134 134 ARG H H 8.231 0.007 1 570 134 134 ARG C C 176.668 0.000 1 571 134 134 ARG CA C 56.446 0.000 1 572 134 134 ARG CB C 30.619 0.000 1 573 134 134 ARG N N 121.928 0.061 1 574 135 135 THR H H 8.261 0.011 1 575 135 135 THR C C 174.635 0.000 1 576 135 135 THR CA C 61.537 0.017 1 577 135 135 THR CB C 70.124 0.000 1 578 135 135 THR N N 114.953 0.037 1 579 136 136 SER H H 8.251 0.010 1 580 136 136 SER C C 174.196 0.000 1 581 136 136 SER CA C 58.399 0.009 1 582 136 136 SER CB C 64.031 0.000 1 583 136 136 SER N N 117.214 0.020 1 584 137 137 ALA H H 8.344 0.007 1 585 137 137 ALA C C 178.082 0.000 1 586 137 137 ALA CA C 52.812 0.002 1 587 137 137 ALA CB C 19.390 0.000 1 588 137 137 ALA N N 125.506 0.029 1 589 138 138 GLY H H 8.221 0.008 1 590 138 138 GLY C C 174.020 0.000 1 591 138 138 GLY CA C 45.196 0.003 1 592 138 138 GLY N N 107.751 0.037 1 593 139 139 THR H H 8.186 0.005 1 594 139 139 THR C C 174.657 0.000 1 595 139 139 THR CA C 62.063 0.052 1 596 139 139 THR CB C 70.000 0.000 1 597 139 139 THR N N 115.342 0.030 1 598 140 140 ARG H H 8.634 0.007 1 599 140 140 ARG C C 175.883 0.000 1 600 140 140 ARG CA C 56.009 0.008 1 601 140 140 ARG CB C 30.756 0.000 1 602 140 140 ARG N N 125.248 0.029 1 603 141 141 GLN H H 8.329 0.008 1 604 141 141 GLN CA C 53.586 0.000 1 605 141 141 GLN N N 122.464 0.039 1 606 142 142 PRO C C 176.027 0.000 1 607 142 142 PRO CA C 62.687 0.000 1 608 142 142 PRO CB C 31.220 0.000 1 609 143 143 GLN H H 8.351 0.010 1 610 143 143 GLN C C 176.081 0.000 1 611 143 143 GLN CA C 54.032 0.007 1 612 143 143 GLN CB C 36.671 0.000 1 613 143 143 GLN N N 120.415 0.024 1 614 144 144 PHE H H 9.194 0.007 1 615 144 144 PHE C C 179.013 0.000 1 616 144 144 PHE CA C 55.344 0.039 1 617 144 144 PHE CB C 41.131 0.000 1 618 144 144 PHE N N 123.018 0.052 1 619 145 145 ILE H H 9.083 0.010 1 620 145 145 ILE C C 177.519 0.000 1 621 145 145 ILE CA C 66.455 0.006 1 622 145 145 ILE CB C 44.688 0.000 1 623 145 145 ILE N N 126.295 0.054 1 624 146 146 SER H H 9.109 0.007 1 625 146 146 SER C C 175.738 0.000 1 626 146 146 SER CA C 60.366 0.024 1 627 146 146 SER CB C 63.026 0.000 1 628 146 146 SER N N 110.982 0.056 1 629 147 147 ARG H H 6.972 0.009 1 630 147 147 ARG C C 176.296 0.000 1 631 147 147 ARG CA C 57.833 0.010 1 632 147 147 ARG CB C 30.856 0.000 1 633 147 147 ARG N N 119.009 0.070 1 634 148 148 ASP H H 6.717 0.009 1 635 148 148 ASP C C 174.736 0.000 1 636 148 148 ASP CA C 54.251 0.035 1 637 148 148 ASP CB C 41.872 0.000 1 638 148 148 ASP N N 114.505 0.036 1 639 149 149 TRP H H 8.192 0.006 1 640 149 149 TRP C C 174.799 0.000 1 641 149 149 TRP CA C 54.183 0.054 1 642 149 149 TRP CB C 25.713 0.000 1 643 149 149 TRP N N 124.031 0.038 1 644 150 150 HIS H H 8.013 0.009 1 645 150 150 HIS C C 175.390 0.000 1 646 150 150 HIS CA C 58.156 0.044 1 647 150 150 HIS CB C 29.117 0.000 1 648 150 150 HIS N N 119.182 0.039 1 649 151 151 GLY H H 8.933 0.007 1 650 151 151 GLY C C 173.755 0.000 1 651 151 151 GLY CA C 44.690 0.084 1 652 151 151 GLY N N 113.974 0.043 1 653 152 152 VAL H H 7.559 0.009 1 654 152 152 VAL CA C 59.470 0.000 1 655 152 152 VAL N N 122.788 0.072 1 656 153 153 PRO C C 175.628 0.000 1 657 153 153 PRO CA C 63.231 0.000 1 658 153 153 PRO CB C 32.193 0.000 1 659 154 154 GLY H H 7.443 0.007 1 660 154 154 GLY C C 171.707 0.000 1 661 154 154 GLY CA C 46.453 0.011 1 662 154 154 GLY N N 104.226 0.054 1 663 155 155 GLN H H 7.473 0.007 1 664 155 155 GLN C C 175.118 0.000 1 665 155 155 GLN CA C 55.774 0.029 1 666 155 155 GLN CB C 29.634 0.000 1 667 155 155 GLN N N 118.095 0.053 1 668 156 156 VAL H H 9.391 0.009 1 669 156 156 VAL C C 174.350 0.000 1 670 156 156 VAL CA C 60.189 0.074 1 671 156 156 VAL CB C 33.871 0.000 1 672 156 156 VAL N N 120.587 0.066 1 673 157 157 ASP H H 9.016 0.003 1 674 157 157 ASP C C 175.901 0.000 1 675 157 157 ASP CA C 55.201 0.050 1 676 157 157 ASP CB C 43.570 0.000 1 677 157 157 ASP N N 119.418 0.048 1 678 158 158 ALA H H 8.036 0.008 1 679 158 158 ALA C C 174.734 0.000 1 680 158 158 ALA CA C 51.553 0.009 1 681 158 158 ALA CB C 21.264 0.000 1 682 158 158 ALA N N 116.642 0.051 1 683 159 159 ALA H H 9.236 0.008 1 684 159 159 ALA C C 174.349 0.000 1 685 159 159 ALA CA C 51.634 0.036 1 686 159 159 ALA CB C 23.504 0.000 1 687 159 159 ALA N N 124.134 0.029 1 688 160 160 MET H H 8.370 0.007 1 689 160 160 MET C C 176.177 0.000 1 690 160 160 MET CA C 56.104 0.000 1 691 160 160 MET CB C 34.239 0.000 1 692 160 160 MET N N 112.663 0.073 1 693 161 161 ALA H H 7.711 0.011 1 694 161 161 ALA C C 178.237 0.000 1 695 161 161 ALA CA C 52.379 0.040 1 696 161 161 ALA CB C 21.637 0.000 1 697 161 161 ALA N N 116.954 0.060 1 698 162 162 GLY H H 8.712 0.008 1 699 162 162 GLY C C 173.119 0.000 1 700 162 162 GLY CA C 44.501 0.064 1 701 162 162 GLY N N 110.534 0.039 1 702 163 163 ARG H H 8.710 0.005 1 703 163 163 ARG C C 177.512 0.000 1 704 163 163 ARG CA C 59.546 0.044 1 705 163 163 ARG CB C 30.776 0.000 1 706 163 163 ARG N N 122.477 0.075 1 707 164 164 ILE H H 8.460 0.007 1 708 164 164 ILE C C 175.310 0.000 1 709 164 164 ILE CA C 61.080 0.009 1 710 164 164 ILE CB C 40.140 0.000 1 711 164 164 ILE N N 112.969 0.073 1 712 165 165 SER H H 7.594 0.007 1 713 165 165 SER C C 171.767 0.000 1 714 165 165 SER CA C 56.871 0.012 1 715 165 165 SER CB C 65.755 0.000 1 716 165 165 SER N N 116.798 0.049 1 717 166 166 VAL H H 8.493 0.011 1 718 166 166 VAL C C 172.875 0.000 1 719 166 166 VAL CA C 59.492 0.032 1 720 166 166 VAL CB C 33.840 0.000 1 721 166 166 VAL N N 114.966 0.032 1 722 167 167 PHE H H 9.076 0.009 1 723 167 167 PHE C C 174.287 0.000 1 724 167 167 PHE CA C 55.947 0.007 1 725 167 167 PHE CB C 42.380 0.000 1 726 167 167 PHE N N 119.881 0.043 1 727 168 168 PHE H H 8.771 0.008 1 728 168 168 PHE C C 174.248 0.000 1 729 168 168 PHE CA C 56.735 0.044 1 730 168 168 PHE CB C 43.457 0.000 1 731 168 168 PHE N N 117.854 0.037 1 732 169 169 PHE H H 8.261 0.008 1 733 169 169 PHE C C 175.071 0.000 1 734 169 169 PHE CA C 57.507 0.046 1 735 169 169 PHE CB C 39.962 0.000 1 736 169 169 PHE N N 121.021 0.049 1 737 170 170 SER H H 9.432 0.011 1 738 170 170 SER C C 174.860 0.000 1 739 170 170 SER CA C 56.927 0.004 1 740 170 170 SER CB C 63.859 0.000 1 741 170 170 SER N N 118.051 0.048 1 742 171 171 GLY H H 10.419 0.008 1 743 171 171 GLY C C 174.270 0.000 1 744 171 171 GLY CA C 48.076 0.014 1 745 171 171 GLY N N 122.174 0.033 1 746 172 172 ASP H H 9.222 0.009 1 747 172 172 ASP C C 176.559 0.000 1 748 172 172 ASP CA C 53.794 0.010 1 749 172 172 ASP CB C 40.825 0.000 1 750 172 172 ASP N N 125.846 0.016 1 751 173 173 LYS H H 8.477 0.011 1 752 173 173 LYS C C 174.098 0.000 1 753 173 173 LYS CA C 55.488 0.030 1 754 173 173 LYS CB C 37.757 0.000 1 755 173 173 LYS N N 121.706 0.045 1 756 174 174 TYR H H 8.988 0.009 1 757 174 174 TYR C C 171.986 0.000 1 758 174 174 TYR CA C 55.584 0.023 1 759 174 174 TYR CB C 42.593 0.000 1 760 174 174 TYR N N 114.488 0.053 1 761 175 175 TYR H H 8.732 0.007 1 762 175 175 TYR CA C 57.233 0.000 1 763 175 175 TYR N N 115.925 0.067 1 764 176 176 ARG C C 173.501 0.000 1 765 176 176 ARG CA C 54.582 0.000 1 766 176 176 ARG CB C 35.539 0.000 1 767 177 177 VAL H H 9.018 0.005 1 768 177 177 VAL C C 174.355 0.000 1 769 177 177 VAL CA C 60.016 0.045 1 770 177 177 VAL CB C 34.300 0.000 1 771 177 177 VAL N N 126.867 0.054 1 772 178 178 ASN H H 7.765 0.006 1 773 178 178 ASN C C 176.996 0.000 1 774 178 178 ASN CA C 54.669 0.000 1 775 178 178 ASN CB C 40.300 0.000 1 776 178 178 ASN N N 126.620 0.040 1 777 179 179 LEU H H 8.547 0.010 1 778 179 179 LEU C C 177.366 0.000 1 779 179 179 LEU CA C 58.128 0.076 1 780 179 179 LEU CB C 42.532 0.000 1 781 179 179 LEU N N 126.447 0.026 1 782 180 180 ARG H H 8.201 0.011 1 783 180 180 ARG C C 178.567 0.000 1 784 180 180 ARG CA C 58.967 0.045 1 785 180 180 ARG CB C 29.918 0.000 1 786 180 180 ARG N N 117.683 0.052 1 787 181 181 THR H H 8.018 0.008 1 788 181 181 THR C C 175.524 0.000 1 789 181 181 THR CA C 61.786 0.082 1 790 181 181 THR CB C 69.961 0.000 1 791 181 181 THR N N 107.008 0.035 1 792 182 182 ARG H H 8.192 0.010 1 793 182 182 ARG C C 172.890 0.000 1 794 182 182 ARG CA C 56.895 0.020 1 795 182 182 ARG CB C 26.645 0.000 1 796 182 182 ARG N N 116.128 0.074 1 797 183 183 ARG H H 7.498 0.005 1 798 183 183 ARG C C 176.367 0.000 1 799 183 183 ARG CA C 53.843 0.018 1 800 183 183 ARG CB C 33.647 0.000 1 801 183 183 ARG N N 114.604 0.054 1 802 184 184 VAL H H 8.174 0.010 1 803 184 184 VAL C C 176.785 0.000 1 804 184 184 VAL CA C 63.233 0.017 1 805 184 184 VAL CB C 32.696 0.000 1 806 184 184 VAL N N 124.390 0.031 1 807 185 185 ASP H H 8.296 0.014 1 808 185 185 ASP C C 175.887 0.000 1 809 185 185 ASP CA C 55.415 0.033 1 810 185 185 ASP CB C 42.523 0.000 1 811 185 185 ASP N N 130.207 0.040 1 812 186 186 THR H H 8.732 0.008 1 813 186 186 THR C C 173.619 0.000 1 814 186 186 THR CA C 62.848 0.008 1 815 186 186 THR CB C 68.899 0.000 1 816 186 186 THR N N 118.510 0.027 1 817 187 187 VAL H H 7.728 0.005 1 818 187 187 VAL C C 173.584 0.000 1 819 187 187 VAL CA C 59.286 0.003 1 820 187 187 VAL CB C 36.404 0.000 1 821 187 187 VAL N N 121.294 0.024 1 822 188 188 ASP H H 7.994 0.002 1 823 188 188 ASP CA C 50.833 0.000 1 824 188 188 ASP N N 118.805 0.051 1 825 190 190 PRO C C 176.931 0.000 1 826 190 190 PRO CA C 63.117 0.000 1 827 190 190 PRO CB C 32.430 0.000 1 828 191 191 TYR H H 8.322 0.006 1 829 191 191 TYR CA C 58.534 0.000 1 830 191 191 TYR N N 115.420 0.048 1 831 192 192 PRO C C 174.907 0.000 1 832 192 192 PRO CA C 61.362 0.000 1 833 192 192 PRO CB C 33.618 0.000 1 834 193 193 ARG H H 7.604 0.011 1 835 193 193 ARG C C 175.352 0.000 1 836 193 193 ARG CA C 53.748 0.000 1 837 193 193 ARG CB C 35.173 0.000 1 838 193 193 ARG N N 119.243 0.056 1 839 194 194 SER H H 8.637 0.010 1 840 194 194 SER C C 177.339 0.000 1 841 194 194 SER CA C 58.312 0.077 1 842 194 194 SER CB C 64.356 0.000 1 843 194 194 SER N N 113.104 0.034 1 844 195 195 ILE H H 9.036 0.011 1 845 195 195 ILE C C 178.396 0.000 1 846 195 195 ILE CA C 65.658 0.026 1 847 195 195 ILE N N 130.958 0.052 1 848 196 196 ALA H H 9.525 0.004 1 849 196 196 ALA C C 179.409 0.000 1 850 196 196 ALA CA C 55.319 0.013 1 851 196 196 ALA CB C 17.559 0.000 1 852 196 196 ALA N N 123.147 0.011 1 853 197 197 GLN H H 8.047 0.009 1 854 197 197 GLN C C 177.860 0.000 1 855 197 197 GLN CA C 58.036 0.013 1 856 197 197 GLN CB C 29.180 0.000 1 857 197 197 GLN N N 115.960 0.062 1 858 198 198 TYR H H 7.677 0.009 1 859 198 198 TYR C C 176.806 0.000 1 860 198 198 TYR CA C 61.859 0.051 1 861 198 198 TYR CB C 40.343 0.000 1 862 198 198 TYR N N 114.158 0.045 1 863 199 199 TRP H H 8.811 0.010 1 864 199 199 TRP CA C 58.899 0.000 1 865 199 199 TRP N N 116.435 0.065 1 866 200 200 LEU C C 176.677 0.000 1 867 200 200 LEU CA C 53.873 0.000 1 868 200 200 LEU CB C 42.261 0.000 1 869 201 201 GLY H H 7.081 0.007 1 870 201 201 GLY C C 175.307 0.000 1 871 201 201 GLY CA C 46.541 0.082 1 872 201 201 GLY N N 104.876 0.092 1 873 202 202 CYS H H 8.128 0.011 1 874 202 202 CYS CA C 56.283 0.000 1 875 202 202 CYS N N 119.707 0.056 1 876 203 203 PRO C C 175.829 0.000 1 877 203 203 PRO CA C 63.420 0.000 1 878 203 203 PRO CB C 31.795 0.000 1 879 204 204 ALA H H 7.892 0.007 1 880 204 204 ALA CA C 53.791 0.000 1 881 204 204 ALA N N 128.851 0.046 1 stop_ save_