data_17555 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of the VBS1 domain of talin ; _BMRB_accession_number 17555 _BMRB_flat_file_name bmr17555.str _Entry_type original _Submission_date 2011-03-30 _Accession_date 2011-03-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goult Ben T. . 2 Gingras Alex R. . 3 Bate Neil . . 4 Banno Asoka . . 5 Ginsberg Mark H. . 6 Roberts Gordon C.K. . 7 Barsukov Igor L. . 8 Critchley David R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 162 "13C chemical shifts" 324 "15N chemical shifts" 163 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-10 original author . stop_ _Original_release_date 2012-05-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Subcellular Localization of Talin Is Regulated by Inter-domain Interactions.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22351767 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Banno Asoka . . 2 Goult Benjamin T. . 3 Lee Hosup . . 4 Bate Neil . . 5 Critchley David R. . 6 Ginsberg Mark H. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13799 _Page_last 13812 _Year 2012 _Details . loop_ _Keyword cytoskeleton 'helical bundle' integrin intra-molecular Talin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name vbs1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label vbs1 $vbs1 stop_ _System_molecular_weight 18572 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_vbs1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common vbs1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 180 _Mol_residue_sequence ; GIDPFTRGHMPPLTSAQQAL TGTINSSMQAVQAAQATLDD FETLPPLGQDAASKAWRKNK MDESKHEIHSQVDAITAGTA SVVNLTAGDPAETDYTAVGC AVTTISSNLTEMSRGVKLLA ALLEDEGGNGRPLLQAAKGL AGAVSELLRSAQPASAEPRQ NLLQAAGNVGQASGELLQQI ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 ASP 4 PRO 5 PHE 6 THR 7 ARG 8 GLY 9 HIS 10 MET 11 PRO 12 PRO 13 LEU 14 THR 15 SER 16 ALA 17 GLN 18 GLN 19 ALA 20 LEU 21 THR 22 GLY 23 THR 24 ILE 25 ASN 26 SER 27 SER 28 MET 29 GLN 30 ALA 31 VAL 32 GLN 33 ALA 34 ALA 35 GLN 36 ALA 37 THR 38 LEU 39 ASP 40 ASP 41 PHE 42 GLU 43 THR 44 LEU 45 PRO 46 PRO 47 LEU 48 GLY 49 GLN 50 ASP 51 ALA 52 ALA 53 SER 54 LYS 55 ALA 56 TRP 57 ARG 58 LYS 59 ASN 60 LYS 61 MET 62 ASP 63 GLU 64 SER 65 LYS 66 HIS 67 GLU 68 ILE 69 HIS 70 SER 71 GLN 72 VAL 73 ASP 74 ALA 75 ILE 76 THR 77 ALA 78 GLY 79 THR 80 ALA 81 SER 82 VAL 83 VAL 84 ASN 85 LEU 86 THR 87 ALA 88 GLY 89 ASP 90 PRO 91 ALA 92 GLU 93 THR 94 ASP 95 TYR 96 THR 97 ALA 98 VAL 99 GLY 100 CYS 101 ALA 102 VAL 103 THR 104 THR 105 ILE 106 SER 107 SER 108 ASN 109 LEU 110 THR 111 GLU 112 MET 113 SER 114 ARG 115 GLY 116 VAL 117 LYS 118 LEU 119 LEU 120 ALA 121 ALA 122 LEU 123 LEU 124 GLU 125 ASP 126 GLU 127 GLY 128 GLY 129 ASN 130 GLY 131 ARG 132 PRO 133 LEU 134 LEU 135 GLN 136 ALA 137 ALA 138 LYS 139 GLY 140 LEU 141 ALA 142 GLY 143 ALA 144 VAL 145 SER 146 GLU 147 LEU 148 LEU 149 ARG 150 SER 151 ALA 152 GLN 153 PRO 154 ALA 155 SER 156 ALA 157 GLU 158 PRO 159 ARG 160 GLN 161 ASN 162 LEU 163 LEU 164 GLN 165 ALA 166 ALA 167 GLY 168 ASN 169 VAL 170 GLY 171 GLN 172 ALA 173 SER 174 GLY 175 GLU 176 LEU 177 LEU 178 GLN 179 GLN 180 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1SJ7 "Crystal Structure Of Talin Rod 482-655" 96.67 174 100.00 100.00 1.75e-119 PDB 1SJ8 "Crystal Structure Of Talin Residues 482-789" 96.67 308 100.00 100.00 6.10e-119 DBJ BAA82979 "KIAA1027 protein [Homo sapiens]" 96.67 2550 98.85 100.00 1.62e-106 DBJ BAC65702 "mKIAA1027 protein [Mus musculus]" 96.67 2564 100.00 100.00 7.21e-108 DBJ BAE27781 "unnamed protein product [Mus musculus]" 96.67 2541 100.00 100.00 7.66e-108 DBJ BAG09941 "talin-1 [synthetic construct]" 96.67 2541 98.85 100.00 1.66e-106 EMBL CAA39588 "talin [Mus musculus]" 96.67 2541 100.00 100.00 7.66e-108 GB AAD13152 "talin [Homo sapiens]" 96.67 2541 98.85 100.00 1.69e-106 GB AAF23322 "talin [Homo sapiens]" 96.67 2541 98.85 100.00 1.60e-106 GB AAF27330 "talin [Homo sapiens]" 96.67 2540 98.85 100.00 1.61e-106 GB AAH42923 "Talin 1 [Homo sapiens]" 96.67 2541 98.85 100.00 1.61e-106 GB AAI50811 "Talin 1 [Mus musculus]" 96.67 2541 100.00 100.00 7.66e-108 PRF 1617167A talin 96.67 2541 100.00 100.00 7.66e-108 REF NP_001034114 "talin-1 [Rattus norvegicus]" 96.67 2541 98.28 98.85 5.81e-106 REF NP_001192357 "talin-1 [Bos taurus]" 96.67 2541 98.85 100.00 1.39e-106 REF NP_006280 "talin-1 [Homo sapiens]" 96.67 2541 98.85 100.00 1.66e-106 REF NP_035732 "talin-1 [Mus musculus]" 96.67 2541 100.00 100.00 7.66e-108 REF XP_001084941 "PREDICTED: talin-1 [Macaca mulatta]" 96.67 2428 98.85 100.00 1.06e-106 SP P26039 "RecName: Full=Talin-1" 96.67 2541 100.00 100.00 7.66e-108 SP Q9Y490 "RecName: Full=Talin-1" 96.67 2541 98.85 100.00 1.66e-106 TPG DAA26829 "TPA: talin 1 [Bos taurus]" 96.67 2541 98.85 100.00 1.41e-106 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $vbs1 'house mouse' 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $vbs1 'recombinant technology' . Escherichia coli BL21(DE3)* pet151 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 $vbs1 0.8 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-100% 2H]' DTT 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPNAnalysis _Saveframe_category software _Name CCPNAnalysis _Version 1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name vbs1 _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 2 2 ILE H H 7.934 0.020 1 2 2 2 ILE N N 116.385 0.200 1 3 3 3 ASP N N 118.936 0.032 1 4 7 7 ARG H H 8.312 0.002 1 5 7 7 ARG CA C 56.400 0.200 1 6 7 7 ARG CB C 30.634 0.200 1 7 7 7 ARG N N 122.117 0.014 1 8 8 8 GLY H H 8.423 0.003 1 9 8 8 GLY CA C 45.239 0.200 1 10 8 8 GLY N N 110.164 0.016 1 11 9 9 HIS H H 8.167 0.003 1 12 9 9 HIS CA C 55.749 0.200 1 13 9 9 HIS CB C 30.453 0.200 1 14 9 9 HIS N N 119.137 0.006 1 15 10 10 MET H H 8.210 0.001 1 16 10 10 MET CA C 53.143 0.200 1 17 10 10 MET CB C 32.440 0.200 1 18 10 10 MET N N 123.306 0.006 1 19 12 12 PRO CA C 62.741 0.200 1 20 12 12 PRO CB C 31.787 0.200 1 21 13 13 LEU H H 8.221 0.005 1 22 13 13 LEU CA C 54.777 0.200 1 23 13 13 LEU CB C 42.854 0.200 1 24 13 13 LEU N N 121.834 0.025 1 25 14 14 THR H H 8.501 0.002 1 26 14 14 THR CA C 61.342 0.200 1 27 14 14 THR CB C 70.651 0.200 1 28 14 14 THR N N 113.587 0.022 1 29 15 15 SER H H 8.935 0.200 1 30 15 15 SER CA C 62.184 0.200 1 31 15 15 SER CB C 62.184 0.200 1 32 15 15 SER N N 117.319 0.200 1 33 16 16 ALA H H 8.425 0.007 1 34 16 16 ALA CA C 54.936 0.200 1 35 16 16 ALA N N 124.621 0.024 1 36 17 17 GLN H H 7.542 0.002 1 37 17 17 GLN CA C 58.894 0.200 1 38 17 17 GLN CB C 29.375 0.200 1 39 17 17 GLN N N 117.411 0.200 1 40 18 18 GLN H H 8.738 0.004 1 41 18 18 GLN CA C 58.969 0.200 1 42 18 18 GLN CB C 28.359 0.200 1 43 18 18 GLN N N 122.135 0.028 1 44 19 19 ALA H H 8.056 0.002 1 45 19 19 ALA CA C 54.951 0.200 1 46 19 19 ALA CB C 17.400 0.200 1 47 19 19 ALA N N 123.681 0.033 1 48 20 20 LEU H H 7.702 0.002 1 49 20 20 LEU CA C 57.912 0.200 1 50 20 20 LEU CB C 40.395 0.200 1 51 20 20 LEU N N 119.554 0.010 1 52 21 21 THR H H 8.045 0.002 1 53 21 21 THR CA C 67.222 0.200 1 54 21 21 THR CB C 68.963 0.200 1 55 21 21 THR N N 117.312 0.013 1 56 22 22 GLY H H 7.786 0.002 1 57 22 22 GLY CA C 47.490 0.200 1 58 22 22 GLY N N 107.916 0.010 1 59 23 23 THR H H 8.142 0.200 1 60 23 23 THR CA C 66.858 0.200 1 61 23 23 THR CB C 68.655 0.200 1 62 23 23 THR N N 122.557 0.008 1 63 24 24 ILE H H 9.146 0.200 1 64 24 24 ILE CA C 66.972 0.200 1 65 24 24 ILE CB C 37.435 0.200 1 66 24 24 ILE N N 122.990 0.200 1 67 25 25 ASN H H 8.712 0.001 1 68 25 25 ASN CA C 56.624 0.200 1 69 25 25 ASN CB C 37.435 0.200 1 70 25 25 ASN N N 119.699 0.058 1 71 26 26 SER H H 8.247 0.001 1 72 26 26 SER CA C 61.838 0.200 1 73 26 26 SER CB C 62.484 0.200 1 74 26 26 SER N N 116.357 0.023 1 75 27 27 SER H H 8.575 0.001 1 76 27 27 SER CA C 64.138 0.200 1 77 27 27 SER CB C 63.548 0.200 1 78 27 27 SER N N 122.088 0.008 1 79 28 28 MET H H 9.307 0.001 1 80 28 28 MET CA C 58.817 0.200 1 81 28 28 MET CB C 31.889 0.200 1 82 28 28 MET N N 122.189 0.022 1 83 29 29 GLN H H 7.573 0.001 1 84 29 29 GLN CA C 59.050 0.200 1 85 29 29 GLN CB C 27.881 0.200 1 86 29 29 GLN N N 119.130 0.014 1 87 30 30 ALA H H 7.521 0.001 1 88 30 30 ALA CA C 55.028 0.200 1 89 30 30 ALA CB C 17.806 0.200 1 90 30 30 ALA N N 123.140 0.023 1 91 31 31 VAL H H 8.550 0.004 1 92 31 31 VAL CA C 66.642 0.200 1 93 31 31 VAL CB C 31.467 0.200 1 94 31 31 VAL N N 122.514 0.019 1 95 32 32 GLN H H 8.245 0.002 1 96 32 32 GLN CA C 58.968 0.200 1 97 32 32 GLN CB C 27.981 0.200 1 98 32 32 GLN N N 119.671 0.013 1 99 33 33 ALA H H 7.935 0.001 1 100 33 33 ALA CA C 54.823 0.200 1 101 33 33 ALA CB C 17.590 0.200 1 102 33 33 ALA N N 122.373 0.014 1 103 34 34 ALA H H 7.954 0.001 1 104 34 34 ALA CA C 54.755 0.200 1 105 34 34 ALA CB C 17.295 0.200 1 106 34 34 ALA N N 122.175 0.012 1 107 35 35 GLN H H 8.451 0.003 1 108 35 35 GLN CA C 59.892 0.200 1 109 35 35 GLN CB C 28.996 0.200 1 110 35 35 GLN N N 117.559 0.010 1 111 36 36 ALA H H 7.635 0.005 1 112 36 36 ALA CA C 54.493 0.200 1 113 36 36 ALA CB C 17.954 0.200 1 114 36 36 ALA N N 119.678 0.060 1 115 37 37 THR H H 7.776 0.001 1 116 37 37 THR CA C 64.162 0.200 1 117 37 37 THR CB C 69.611 0.200 1 118 37 37 THR N N 111.402 0.018 1 119 38 38 LEU H H 7.232 0.001 1 120 38 38 LEU CA C 56.151 0.200 1 121 38 38 LEU CB C 41.673 0.200 1 122 38 38 LEU N N 120.454 0.006 1 123 39 39 ASP H H 7.368 0.200 1 124 39 39 ASP CA C 55.028 0.200 1 125 39 39 ASP CB C 41.757 0.200 1 126 39 39 ASP N N 115.649 0.008 1 127 40 40 ASP H H 7.305 0.001 1 128 40 40 ASP CA C 52.849 0.200 1 129 40 40 ASP CB C 42.718 0.200 1 130 40 40 ASP N N 118.550 0.010 1 131 41 41 PHE H H 8.060 0.001 1 132 41 41 PHE CA C 57.134 0.200 1 133 41 41 PHE CB C 39.964 0.200 1 134 41 41 PHE N N 119.999 0.003 1 135 42 42 GLU H H 7.795 0.001 1 136 42 42 GLU CA C 55.949 0.200 1 137 42 42 GLU CB C 31.143 0.200 1 138 42 42 GLU N N 123.117 0.029 1 139 43 43 THR H H 8.356 0.003 1 140 43 43 THR CA C 62.269 0.200 1 141 43 43 THR CB C 69.345 0.200 1 142 43 43 THR N N 119.115 0.012 1 143 44 44 LEU H H 8.505 0.002 1 144 44 44 LEU CA C 52.700 0.200 1 145 44 44 LEU CB C 41.627 0.200 1 146 44 44 LEU N N 127.460 0.008 1 147 46 46 PRO CA C 62.987 0.200 1 148 46 46 PRO CB C 31.107 0.200 1 149 47 47 LEU H H 8.234 0.002 1 150 47 47 LEU CA C 54.570 0.200 1 151 47 47 LEU CB C 44.481 0.200 1 152 47 47 LEU N N 125.024 0.005 1 153 48 48 GLY H H 8.158 0.200 1 154 48 48 GLY CA C 44.461 0.200 1 155 48 48 GLY N N 108.670 0.016 1 156 49 49 GLN H H 8.561 0.001 1 157 49 49 GLN CA C 55.174 0.200 1 158 49 49 GLN CB C 28.651 0.200 1 159 49 49 GLN N N 118.762 0.018 1 160 50 50 ASP H H 8.203 0.001 1 161 50 50 ASP CA C 53.151 0.200 1 162 50 50 ASP CB C 41.432 0.200 1 163 50 50 ASP N N 118.327 0.013 1 164 51 51 ALA H H 8.466 0.002 1 165 51 51 ALA CA C 55.158 0.200 1 166 51 51 ALA CB C 18.394 0.200 1 167 51 51 ALA N N 122.608 0.012 1 168 52 52 ALA H H 8.235 0.001 1 169 52 52 ALA CA C 54.888 0.200 1 170 52 52 ALA CB C 17.853 0.200 1 171 52 52 ALA N N 121.246 0.031 1 172 53 53 SER H H 8.039 0.002 1 173 53 53 SER CA C 61.339 0.200 1 174 53 53 SER CB C 62.947 0.200 1 175 53 53 SER N N 117.645 0.006 1 176 54 54 LYS H H 8.159 0.200 1 177 54 54 LYS CA C 59.976 0.200 1 178 54 54 LYS CB C 32.229 0.200 1 179 54 54 LYS N N 123.010 0.200 1 180 55 55 ALA H H 8.102 0.001 1 181 55 55 ALA CA C 54.924 0.200 1 182 55 55 ALA CB C 17.849 0.200 1 183 55 55 ALA N N 122.122 0.018 1 184 56 56 TRP H H 8.138 0.200 1 185 56 56 TRP CA C 62.109 0.200 1 186 56 56 TRP CB C 29.118 0.200 1 187 56 56 TRP N N 120.192 0.200 1 188 57 57 ARG H H 8.170 0.001 1 189 57 57 ARG CA C 60.454 0.200 1 190 57 57 ARG CB C 30.732 0.200 1 191 57 57 ARG N N 117.298 0.022 1 192 58 58 LYS H H 7.804 0.001 1 193 58 58 LYS CA C 59.287 0.200 1 194 58 58 LYS CB C 32.101 0.200 1 195 58 58 LYS N N 118.938 0.030 1 196 59 59 ASN H H 8.098 0.001 1 197 59 59 ASN CA C 56.375 0.200 1 198 59 59 ASN CB C 38.115 0.200 1 199 59 59 ASN N N 117.159 0.014 1 200 60 60 LYS H H 8.188 0.001 1 201 60 60 LYS CA C 56.881 0.200 1 202 60 60 LYS CB C 30.636 0.200 1 203 60 60 LYS N N 119.375 0.029 1 204 61 61 MET CA C 60.565 0.200 1 205 61 61 MET CB C 33.274 0.200 1 206 62 62 ASP H H 7.912 0.003 1 207 62 62 ASP CA C 57.832 0.200 1 208 62 62 ASP CB C 40.305 0.200 1 209 62 62 ASP N N 119.630 0.013 1 210 63 63 GLU H H 8.327 0.002 1 211 63 63 GLU CA C 59.445 0.200 1 212 63 63 GLU CB C 30.219 0.200 1 213 63 63 GLU N N 120.394 0.020 1 214 64 64 SER H H 8.264 0.001 1 215 64 64 SER CA C 62.532 0.200 1 216 64 64 SER CB C 63.331 0.200 1 217 64 64 SER N N 115.052 0.005 1 218 65 65 LYS H H 8.168 0.001 1 219 65 65 LYS CA C 61.321 0.200 1 220 65 65 LYS CB C 32.618 0.200 1 221 65 65 LYS N N 120.334 0.008 1 222 66 66 HIS H H 7.566 0.002 1 223 66 66 HIS CA C 59.438 0.200 1 224 66 66 HIS CB C 28.843 0.200 1 225 66 66 HIS N N 116.803 0.018 1 226 67 67 GLU H H 8.276 0.200 1 227 67 67 GLU CA C 59.681 0.200 1 228 67 67 GLU CB C 29.306 0.200 1 229 67 67 GLU N N 120.911 0.200 1 230 68 68 ILE H H 8.710 0.004 1 231 68 68 ILE CA C 64.998 0.200 1 232 68 68 ILE CB C 38.575 0.200 1 233 68 68 ILE N N 119.599 0.009 1 234 69 69 HIS H H 7.961 0.001 1 235 69 69 HIS CA C 59.849 0.200 1 236 69 69 HIS CB C 28.319 0.200 1 237 69 69 HIS N N 117.160 0.022 1 238 70 70 SER H H 7.775 0.002 1 239 70 70 SER CA C 61.998 0.200 1 240 70 70 SER CB C 62.763 0.200 1 241 70 70 SER N N 114.489 0.021 1 242 71 71 GLN H H 8.363 0.001 1 243 71 71 GLN CA C 58.964 0.200 1 244 71 71 GLN CB C 26.400 0.200 1 245 71 71 GLN N N 124.261 0.034 1 246 72 72 VAL H H 8.782 0.003 1 247 72 72 VAL CA C 67.433 0.200 1 248 72 72 VAL CB C 31.228 0.200 1 249 72 72 VAL N N 120.450 0.006 1 250 73 73 ASP H H 8.220 0.001 1 251 73 73 ASP CA C 57.186 0.200 1 252 73 73 ASP CB C 39.678 0.200 1 253 73 73 ASP N N 120.752 0.014 1 254 74 74 ALA H H 7.755 0.001 1 255 74 74 ALA CA C 55.028 0.200 1 256 74 74 ALA CB C 18.074 0.200 1 257 74 74 ALA N N 122.691 0.021 1 258 75 75 ILE H H 8.200 0.200 1 259 75 75 ILE CA C 66.134 0.200 1 260 75 75 ILE CB C 38.248 0.200 1 261 75 75 ILE N N 121.731 0.200 1 262 76 76 THR H H 9.180 0.001 1 263 76 76 THR CA C 66.660 0.200 1 264 76 76 THR CB C 67.832 0.200 1 265 76 76 THR N N 118.234 0.006 1 266 77 77 ALA H H 8.459 0.001 1 267 77 77 ALA CA C 55.301 0.200 1 268 77 77 ALA CB C 17.821 0.200 1 269 77 77 ALA N N 127.561 0.008 1 270 78 78 GLY H H 8.631 0.001 1 271 78 78 GLY CA C 46.703 0.200 1 272 78 78 GLY N N 108.207 0.020 1 273 79 79 THR H H 8.235 0.200 1 274 79 79 THR CA C 68.119 0.200 1 275 79 79 THR CB C 68.543 0.200 1 276 79 79 THR N N 121.145 0.200 1 277 80 80 ALA H H 7.633 0.200 1 278 80 80 ALA CA C 55.010 0.200 1 279 80 80 ALA CB C 17.219 0.200 1 280 80 80 ALA N N 122.831 0.005 1 281 81 81 SER H H 7.950 0.001 1 282 81 81 SER CA C 62.486 0.200 1 283 81 81 SER CB C 62.486 0.200 1 284 81 81 SER N N 114.141 0.006 1 285 82 82 VAL H H 8.137 0.200 1 286 82 82 VAL CA C 68.310 0.200 1 287 82 82 VAL CB C 31.263 0.200 1 288 82 82 VAL N N 121.095 0.005 1 289 83 83 VAL H H 7.798 0.002 1 290 83 83 VAL CA C 67.432 0.200 1 291 83 83 VAL CB C 31.705 0.200 1 292 83 83 VAL N N 118.678 0.006 1 293 84 84 ASN H H 8.471 0.004 1 294 84 84 ASN CA C 56.365 0.200 1 295 84 84 ASN CB C 38.487 0.200 1 296 84 84 ASN N N 117.563 0.003 1 297 85 85 LEU H H 9.086 0.001 1 298 85 85 LEU CA C 56.888 0.200 1 299 85 85 LEU CB C 44.109 0.200 1 300 85 85 LEU N N 118.401 0.038 1 301 86 86 THR H H 7.122 0.200 1 302 86 86 THR CA C 60.954 0.200 1 303 86 86 THR CB C 69.471 0.200 1 304 86 86 THR N N 127.437 0.200 1 305 87 87 ALA H H 6.840 0.001 1 306 87 87 ALA CA C 53.442 0.200 1 307 87 87 ALA CB C 19.500 0.200 1 308 87 87 ALA N N 122.660 0.021 1 309 88 88 GLY H H 7.999 0.001 1 310 88 88 GLY CA C 43.985 0.200 1 311 88 88 GLY N N 107.246 0.018 1 312 89 89 ASP H H 8.449 0.003 1 313 89 89 ASP CA C 52.268 0.200 1 314 89 89 ASP CB C 42.022 0.200 1 315 89 89 ASP N N 122.595 0.009 1 316 90 90 PRO CA C 65.101 0.200 1 317 90 90 PRO CB C 32.194 0.200 1 318 91 91 ALA H H 8.841 0.004 1 319 91 91 ALA CA C 54.078 0.200 1 320 91 91 ALA CB C 18.709 0.200 1 321 91 91 ALA N N 119.884 0.014 1 322 92 92 GLU H H 7.924 0.002 1 323 92 92 GLU CA C 55.024 0.200 1 324 92 92 GLU CB C 30.627 0.200 1 325 92 92 GLU N N 115.306 0.056 1 326 95 95 TYR CA C 63.219 0.200 1 327 95 95 TYR CB C 38.033 0.200 1 328 96 96 THR H H 8.292 0.003 1 329 96 96 THR CA C 66.585 0.200 1 330 96 96 THR CB C 68.050 0.200 1 331 96 96 THR N N 118.917 0.026 1 332 97 97 ALA H H 7.731 0.001 1 333 97 97 ALA CA C 54.994 0.200 1 334 97 97 ALA CB C 18.318 0.200 1 335 97 97 ALA N N 126.854 0.020 1 336 98 98 VAL CA C 67.350 0.200 1 337 98 98 VAL CB C 31.397 0.200 1 338 99 99 GLY H H 7.880 0.001 1 339 99 99 GLY CA C 47.724 0.200 1 340 99 99 GLY N N 109.437 0.018 1 341 100 100 CYS H H 8.049 0.001 1 342 100 100 CYS CA C 62.967 0.200 1 343 100 100 CYS CB C 26.259 0.200 1 344 100 100 CYS N N 120.515 0.024 1 345 101 101 ALA H H 7.669 0.002 1 346 101 101 ALA CA C 55.514 0.200 1 347 101 101 ALA CB C 17.795 0.200 1 348 101 101 ALA N N 121.716 0.200 1 349 102 102 VAL H H 8.300 0.003 1 350 102 102 VAL CA C 67.462 0.200 1 351 102 102 VAL CB C 31.170 0.200 1 352 102 102 VAL N N 117.730 0.015 1 353 103 103 THR H H 8.242 0.002 1 354 103 103 THR CA C 66.308 0.200 1 355 103 103 THR CB C 68.332 0.200 1 356 103 103 THR N N 115.577 0.010 1 357 104 104 THR H H 8.189 0.002 1 358 104 104 THR CA C 67.384 0.200 1 359 104 104 THR CB C 68.317 0.200 1 360 104 104 THR N N 121.610 0.026 1 361 105 105 ILE H H 8.299 0.003 1 362 105 105 ILE CA C 66.484 0.200 1 363 105 105 ILE CB C 38.824 0.200 1 364 105 105 ILE N N 123.478 0.010 1 365 106 106 SER H H 8.599 0.001 1 366 106 106 SER CA C 62.482 0.200 1 367 106 106 SER CB C 63.324 0.200 1 368 106 106 SER N N 113.721 0.007 1 369 107 107 SER H H 8.836 0.004 1 370 107 107 SER CA C 61.928 0.200 1 371 107 107 SER CB C 62.403 0.200 1 372 107 107 SER N N 119.769 0.049 1 373 108 108 ASN H H 7.704 0.200 1 374 108 108 ASN CA C 57.912 0.200 1 375 108 108 ASN CB C 40.395 0.200 1 376 108 108 ASN N N 119.586 0.200 1 377 109 109 LEU H H 8.352 0.004 1 378 109 109 LEU CA C 58.065 0.200 1 379 109 109 LEU CB C 41.141 0.200 1 380 109 109 LEU N N 121.632 0.054 1 381 110 110 THR H H 8.517 0.003 1 382 110 110 THR CA C 67.848 0.200 1 383 110 110 THR CB C 68.166 0.200 1 384 110 110 THR N N 118.913 0.014 1 385 111 111 GLU H H 7.647 0.001 1 386 111 111 GLU CA C 59.411 0.200 1 387 111 111 GLU CB C 29.457 0.200 1 388 111 111 GLU N N 121.437 0.021 1 389 112 112 MET H H 8.675 0.001 1 390 112 112 MET CA C 58.606 0.200 1 391 112 112 MET CB C 33.524 0.200 1 392 112 112 MET N N 122.105 0.017 1 393 113 113 SER H H 8.312 0.001 1 394 113 113 SER CA C 63.287 0.200 1 395 113 113 SER CB C 62.730 0.200 1 396 113 113 SER N N 115.320 0.011 1 397 114 114 ARG H H 7.011 0.001 1 398 114 114 ARG CA C 59.432 0.200 1 399 114 114 ARG CB C 29.910 0.200 1 400 114 114 ARG N N 120.438 0.012 1 401 115 115 GLY H H 7.898 0.200 1 402 115 115 GLY CA C 47.259 0.200 1 403 115 115 GLY N N 108.463 0.017 1 404 116 116 VAL H H 9.153 0.004 1 405 116 116 VAL CA C 66.492 0.200 1 406 116 116 VAL CB C 31.102 0.200 1 407 116 116 VAL N N 120.726 0.008 1 408 117 117 LYS H H 7.624 0.001 1 409 117 117 LYS CA C 60.635 0.200 1 410 117 117 LYS CB C 32.091 0.200 1 411 117 117 LYS N N 119.265 0.029 1 412 118 118 LEU H H 7.299 0.001 1 413 118 118 LEU CA C 57.926 0.200 1 414 118 118 LEU CB C 41.273 0.200 1 415 118 118 LEU N N 120.140 0.016 1 416 119 119 LEU H H 8.675 0.001 1 417 119 119 LEU CA C 58.307 0.200 1 418 119 119 LEU CB C 41.269 0.200 1 419 119 119 LEU N N 120.326 0.002 1 420 120 120 ALA H H 9.081 0.001 1 421 120 120 ALA CA C 55.708 0.200 1 422 120 120 ALA CB C 18.598 0.200 1 423 120 120 ALA N N 119.074 0.016 1 424 121 121 ALA H H 7.410 0.001 1 425 121 121 ALA CA C 55.028 0.200 1 426 121 121 ALA CB C 19.021 0.200 1 427 121 121 ALA N N 118.899 0.007 1 428 122 122 LEU H H 8.436 0.001 1 429 122 122 LEU CA C 58.196 0.200 1 430 122 122 LEU CB C 41.605 0.200 1 431 122 122 LEU N N 120.996 0.008 1 432 123 123 LEU H H 8.666 0.200 1 433 123 123 LEU CA C 58.036 0.200 1 434 123 123 LEU CB C 41.931 0.200 1 435 123 123 LEU N N 120.438 0.200 1 436 124 124 GLU H H 7.990 0.001 1 437 124 124 GLU CA C 59.139 0.200 1 438 124 124 GLU CB C 28.836 0.200 1 439 124 124 GLU N N 119.722 0.009 1 440 125 125 ASP H H 7.924 0.002 1 441 125 125 ASP CA C 57.150 0.200 1 442 125 125 ASP CB C 42.598 0.200 1 443 125 125 ASP N N 120.569 0.008 1 444 126 126 GLU H H 7.380 0.001 1 445 126 126 GLU CA C 55.968 0.200 1 446 126 126 GLU CB C 30.084 0.200 1 447 126 126 GLU N N 114.972 0.027 1 448 127 127 GLY H H 7.843 0.001 1 449 127 127 GLY CA C 45.376 0.200 1 450 127 127 GLY N N 107.261 0.024 1 451 128 128 GLY H H 8.205 0.001 1 452 128 128 GLY CA C 44.224 0.200 1 453 128 128 GLY N N 109.596 0.016 1 454 129 129 ASN H H 8.235 0.001 1 455 129 129 ASN CA C 51.511 0.200 1 456 129 129 ASN CB C 39.089 0.200 1 457 129 129 ASN N N 116.278 0.034 1 458 130 130 GLY H H 10.180 0.001 1 459 130 130 GLY CA C 46.122 0.200 1 460 130 130 GLY N N 113.190 0.007 1 461 131 131 ARG H H 8.376 0.002 1 462 131 131 ARG CA C 60.830 0.200 1 463 131 131 ARG CB C 26.787 0.200 1 464 131 131 ARG N N 120.378 0.013 1 465 132 132 PRO CA C 66.206 0.200 1 466 132 132 PRO CB C 30.621 0.200 1 467 133 133 LEU H H 7.622 0.200 1 468 133 133 LEU CA C 58.489 0.200 1 469 133 133 LEU CB C 41.668 0.200 1 470 133 133 LEU N N 119.804 0.200 1 471 134 134 LEU H H 7.430 0.002 1 472 134 134 LEU CA C 58.456 0.200 1 473 134 134 LEU CB C 41.221 0.200 1 474 134 134 LEU N N 118.231 0.008 1 475 135 135 GLN H H 8.436 0.005 1 476 135 135 GLN CA C 58.724 0.200 1 477 135 135 GLN CB C 28.491 0.200 1 478 135 135 GLN N N 116.795 0.017 1 479 136 136 ALA H H 8.103 0.001 1 480 136 136 ALA CA C 54.422 0.200 1 481 136 136 ALA CB C 17.705 0.200 1 482 136 136 ALA N N 122.735 0.029 1 483 137 137 ALA H H 8.417 0.002 1 484 137 137 ALA CA C 55.524 0.200 1 485 137 137 ALA CB C 19.703 0.200 1 486 137 137 ALA N N 123.388 0.024 1 487 138 138 LYS H H 8.568 0.001 1 488 138 138 LYS CA C 60.543 0.200 1 489 138 138 LYS CB C 32.130 0.200 1 490 138 138 LYS N N 120.359 0.011 1 491 139 139 GLY H H 8.233 0.200 1 492 139 139 GLY CA C 46.759 0.200 1 493 139 139 GLY N N 108.084 0.023 1 494 140 140 LEU H H 7.815 0.001 1 495 140 140 LEU CA C 57.764 0.200 1 496 140 140 LEU CB C 41.157 0.200 1 497 140 140 LEU N N 123.735 0.014 1 498 141 141 ALA H H 8.359 0.200 1 499 141 141 ALA CA C 55.627 0.200 1 500 141 141 ALA CB C 17.348 0.200 1 501 141 141 ALA N N 121.369 0.200 1 502 142 142 GLY H H 8.302 0.001 1 503 142 142 GLY CA C 47.026 0.200 1 504 142 142 GLY N N 104.515 0.018 1 505 143 143 ALA H H 7.894 0.002 1 506 143 143 ALA CA C 54.587 0.200 1 507 143 143 ALA CB C 17.379 0.200 1 508 143 143 ALA N N 125.424 0.002 1 509 144 144 VAL H H 8.664 0.003 1 510 144 144 VAL CA C 66.976 0.200 1 511 144 144 VAL CB C 30.736 0.200 1 512 144 144 VAL N N 120.144 0.025 1 513 145 145 SER H H 8.186 0.001 1 514 145 145 SER CA C 62.719 0.200 1 515 145 145 SER CB C 63.768 0.200 1 516 145 145 SER N N 115.508 0.032 1 517 146 146 GLU H H 7.384 0.002 1 518 146 146 GLU CA C 58.670 0.200 1 519 146 146 GLU CB C 29.280 0.200 1 520 146 146 GLU N N 118.735 0.015 1 521 147 147 LEU H H 7.909 0.200 1 522 147 147 LEU CA C 58.163 0.200 1 523 147 147 LEU CB C 41.485 0.200 1 524 147 147 LEU N N 122.181 0.200 1 525 148 148 LEU H H 8.270 0.001 1 526 148 148 LEU CA C 58.495 0.200 1 527 148 148 LEU CB C 40.615 0.200 1 528 148 148 LEU N N 117.465 0.013 1 529 149 149 ARG H H 7.969 0.002 1 530 149 149 ARG CA C 59.735 0.200 1 531 149 149 ARG CB C 30.199 0.200 1 532 149 149 ARG N N 116.806 0.011 1 533 150 150 SER H H 7.857 0.003 1 534 150 150 SER CA C 61.370 0.200 1 535 150 150 SER CB C 63.426 0.200 1 536 150 150 SER N N 113.687 0.019 1 537 151 151 ALA H H 7.639 0.002 1 538 151 151 ALA CA C 51.769 0.200 1 539 151 151 ALA CB C 17.640 0.200 1 540 151 151 ALA N N 123.288 0.027 1 541 152 152 GLN H H 7.024 0.001 1 542 152 152 GLN CA C 54.742 0.200 1 543 152 152 GLN CB C 28.835 0.200 1 544 152 152 GLN N N 117.934 0.018 1 545 153 153 PRO CA C 64.495 0.200 1 546 153 153 PRO CB C 32.259 0.200 1 547 154 154 ALA H H 8.569 0.003 1 548 154 154 ALA CA C 52.769 0.200 1 549 154 154 ALA CB C 18.425 0.200 1 550 154 154 ALA N N 117.756 0.017 1 551 155 155 SER H H 7.576 0.200 1 552 155 155 SER CA C 59.187 0.200 1 553 155 155 SER CB C 63.789 0.200 1 554 155 155 SER N N 112.577 0.200 1 555 156 156 ALA H H 8.256 0.002 1 556 156 156 ALA CA C 52.224 0.200 1 557 156 156 ALA CB C 17.906 0.200 1 558 156 156 ALA N N 124.926 0.045 1 559 157 157 GLU H H 8.110 0.001 1 560 157 157 GLU CA C 54.807 0.200 1 561 157 157 GLU CB C 29.052 0.200 1 562 157 157 GLU N N 119.864 0.023 1 563 158 158 PRO CA C 62.513 0.200 1 564 158 158 PRO CB C 32.327 0.200 1 565 159 159 ARG H H 8.807 0.004 1 566 159 159 ARG CA C 58.473 0.200 1 567 159 159 ARG CB C 29.526 0.200 1 568 159 159 ARG N N 125.275 0.030 1 569 160 160 GLN H H 8.732 0.003 1 570 160 160 GLN CA C 58.674 0.200 1 571 160 160 GLN CB C 27.928 0.200 1 572 160 160 GLN N N 115.339 0.004 1 573 161 161 ASN H H 7.879 0.004 1 574 161 161 ASN CA C 56.182 0.200 1 575 161 161 ASN CB C 37.061 0.200 1 576 161 161 ASN N N 119.189 0.024 1 577 162 162 LEU H H 7.387 0.001 1 578 162 162 LEU CA C 58.669 0.200 1 579 162 162 LEU CB C 41.638 0.200 1 580 162 162 LEU N N 124.581 0.022 1 581 163 163 LEU H H 7.838 0.002 1 582 163 163 LEU CA C 57.992 0.200 1 583 163 163 LEU CB C 40.271 0.200 1 584 163 163 LEU N N 117.613 0.017 1 585 164 164 GLN H H 8.490 0.001 1 586 164 164 GLN CA C 58.517 0.200 1 587 164 164 GLN CB C 28.486 0.200 1 588 164 164 GLN N N 121.223 0.015 1 589 165 165 ALA H H 7.926 0.001 1 590 165 165 ALA CA C 55.018 0.200 1 591 165 165 ALA CB C 17.333 0.200 1 592 165 165 ALA N N 123.077 0.025 1 593 166 166 ALA H H 8.762 0.001 1 594 166 166 ALA CA C 55.483 0.200 1 595 166 166 ALA CB C 17.951 0.200 1 596 166 166 ALA N N 121.743 0.009 1 597 167 167 GLY H H 8.231 0.001 1 598 167 167 GLY CA C 47.024 0.200 1 599 167 167 GLY N N 108.727 0.002 1 600 168 168 ASN H H 8.236 0.002 1 601 168 168 ASN CA C 55.497 0.200 1 602 168 168 ASN CB C 36.939 0.200 1 603 168 168 ASN N N 122.711 0.022 1 604 169 169 VAL H H 8.156 0.003 1 605 169 169 VAL CA C 67.351 0.200 1 606 169 169 VAL CB C 31.397 0.200 1 607 169 169 VAL N N 123.014 0.057 1 608 170 170 GLY H H 8.274 0.001 1 609 170 170 GLY CA C 47.738 0.200 1 610 170 170 GLY N N 107.567 0.014 1 611 171 171 GLN H H 8.273 0.001 1 612 171 171 GLN CA C 58.783 0.200 1 613 171 171 GLN CB C 28.571 0.200 1 614 171 171 GLN N N 123.095 0.017 1 615 172 172 ALA H H 8.394 0.200 1 616 172 172 ALA CA C 54.747 0.200 1 617 172 172 ALA CB C 17.864 0.200 1 618 172 172 ALA N N 121.793 0.200 1 619 173 173 SER H H 8.645 0.001 1 620 173 173 SER CA C 63.078 0.200 1 621 173 173 SER CB C 62.172 0.200 1 622 173 173 SER N N 116.861 0.018 1 623 174 174 GLY H H 7.737 0.001 1 624 174 174 GLY CA C 47.243 0.200 1 625 174 174 GLY N N 109.262 0.009 1 626 175 175 GLU H H 7.638 0.001 1 627 175 175 GLU CA C 59.092 0.200 1 628 175 175 GLU CB C 29.253 0.200 1 629 175 175 GLU N N 120.515 0.012 1 630 176 176 LEU H H 7.551 0.002 1 631 176 176 LEU CA C 58.443 0.200 1 632 176 176 LEU CB C 41.769 0.200 1 633 176 176 LEU N N 120.027 0.012 1 634 177 177 LEU H H 8.192 0.002 1 635 177 177 LEU CA C 57.354 0.200 1 636 177 177 LEU CB C 40.813 0.200 1 637 177 177 LEU N N 116.571 0.030 1 638 178 178 GLN H H 7.467 0.001 1 639 178 178 GLN CA C 57.354 0.200 1 640 178 178 GLN CB C 28.705 0.200 1 641 178 178 GLN N N 115.468 0.015 1 642 179 179 GLN H H 7.685 0.001 1 643 179 179 GLN CA C 55.028 0.200 1 644 179 179 GLN CB C 29.753 0.200 1 645 179 179 GLN N N 115.373 0.011 1 646 180 180 ILE H H 6.928 0.001 1 647 180 180 ILE CA C 62.349 0.200 1 648 180 180 ILE CB C 39.791 0.200 1 649 180 180 ILE N N 118.726 0.018 1 stop_ save_