data_27742 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; hSmad2 MH1 domain ; _BMRB_accession_number 27742 _BMRB_flat_file_name bmr27742.str _Entry_type original _Submission_date 2018-12-24 _Accession_date 2018-12-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'hSmad2 MH1 domain, residues 10-180' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Macias Maria J. . 2 Martin Pau . . 3 Aragon Eric . . 4 Ruiz Lidia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 128 "13C chemical shifts" 276 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-30 update BMRB 'update entry citation' 2019-09-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27743 'hSmad2-beta MH1 domain' stop_ _Original_release_date 2019-01-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for distinct roles of SMAD2 and SMAD3 in FOXH1 pioneer-directed TGF-beta signaling ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31582430 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aragon Eric . . 2 Wang Qiong . . 3 Zou Yilong . . 4 Morgani Sophie M. . 5 Ruiz Lidia . . 6 Kaczmarska Zuzanna . . 7 Su Jie . . 8 Torner Carles . . 9 Tian Lin . . 10 Hu Jing . . 11 Shu Weiping . . 12 Agrawal Saloni . . 13 Gomes Tiago . . 14 Marquez Jose A. . 15 Hadjantonakis Anna-Katerina . . 16 Macias Maria J. . 17 Massague Joan . . stop_ _Journal_abbreviation 'Genes Dev.' _Journal_name_full 'Genes & Development' _Journal_volume 33 _Journal_issue 21-22 _Journal_ISSN 1549-5477 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1506 _Page_last 1524 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hSmad2 MH1 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label smad2 $smad2 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_smad2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common smad2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 180 _Mol_residue_sequence ; MSSILPFTPPVVKRLLGWKK SAGGSGGAGGGEQNGQEEKW CEKAVKSLVKKLKKTGRLDE LEKAITTQNCNTKCVTIPST CSEIWGLSTPNTIDQWDTTG LYSFSEQTRSLDGRLQVSHR KGLPHVIYCRLWRWPDLHSH HELKAIENCEYAFNLKKDEV CVNPYHYQRVETPVLPPVLV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 SER 4 4 ILE 5 5 LEU 6 6 PRO 7 7 PHE 8 8 THR 9 9 PRO 10 10 PRO 11 11 VAL 12 12 VAL 13 13 LYS 14 14 ARG 15 15 LEU 16 16 LEU 17 17 GLY 18 18 TRP 19 19 LYS 20 20 LYS 21 21 SER 22 22 ALA 23 23 GLY 24 24 GLY 25 25 SER 26 26 GLY 27 27 GLY 28 28 ALA 29 29 GLY 30 30 GLY 31 31 GLY 32 32 GLU 33 33 GLN 34 34 ASN 35 35 GLY 36 36 GLN 37 37 GLU 38 38 GLU 39 39 LYS 40 40 TRP 41 41 CYS 42 42 GLU 43 43 LYS 44 44 ALA 45 45 VAL 46 46 LYS 47 47 SER 48 48 LEU 49 49 VAL 50 50 LYS 51 51 LYS 52 52 LEU 53 53 LYS 54 54 LYS 55 55 THR 56 56 GLY 57 57 ARG 58 58 LEU 59 59 ASP 60 60 GLU 61 61 LEU 62 62 GLU 63 63 LYS 64 64 ALA 65 65 ILE 66 66 THR 67 67 THR 68 68 GLN 69 69 ASN 70 70 CYS 71 71 ASN 72 72 THR 73 73 LYS 74 74 CYS 75 75 VAL 76 76 THR 77 77 ILE 78 78 PRO 79 79 SER 80 80 THR 81 81 CYS 82 82 SER 83 83 GLU 84 84 ILE 85 85 TRP 86 86 GLY 87 87 LEU 88 88 SER 89 89 THR 90 90 PRO 91 91 ASN 92 92 THR 93 93 ILE 94 94 ASP 95 95 GLN 96 96 TRP 97 97 ASP 98 98 THR 99 99 THR 100 100 GLY 101 101 LEU 102 102 TYR 103 103 SER 104 104 PHE 105 105 SER 106 106 GLU 107 107 GLN 108 108 THR 109 109 ARG 110 110 SER 111 111 LEU 112 112 ASP 113 113 GLY 114 114 ARG 115 115 LEU 116 116 GLN 117 117 VAL 118 118 SER 119 119 HIS 120 120 ARG 121 121 LYS 122 122 GLY 123 123 LEU 124 124 PRO 125 125 HIS 126 126 VAL 127 127 ILE 128 128 TYR 129 129 CYS 130 130 ARG 131 131 LEU 132 132 TRP 133 133 ARG 134 134 TRP 135 135 PRO 136 136 ASP 137 137 LEU 138 138 HIS 139 139 SER 140 140 HIS 141 141 HIS 142 142 GLU 143 143 LEU 144 144 LYS 145 145 ALA 146 146 ILE 147 147 GLU 148 148 ASN 149 149 CYS 150 150 GLU 151 151 TYR 152 152 ALA 153 153 PHE 154 154 ASN 155 155 LEU 156 156 LYS 157 157 LYS 158 158 ASP 159 159 GLU 160 160 VAL 161 161 CYS 162 162 VAL 163 163 ASN 164 164 PRO 165 165 TYR 166 166 HIS 167 167 TYR 168 168 GLN 169 169 ARG 170 170 VAL 171 171 GLU 172 172 THR 173 173 PRO 174 174 VAL 175 175 LEU 176 176 PRO 177 177 PRO 178 178 VAL 179 179 LEU 180 180 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q15796-1 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $smad2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $smad2 'recombinant technology' . Escherichia coli . pETM11 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 $smad2 300 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' MES 20 mM 'natural abundance' 'sodium chloride' 80 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _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 pH 6 . pH pressure 1 . atm temperature 298K . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 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 smad2 _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 10 10 PRO CA C 63.118 0.000 . 2 10 10 PRO CB C 28.472 0.000 . 3 11 11 VAL H H 7.543 0.000 . 4 11 11 VAL CA C 64.297 0.071 . 5 11 11 VAL CB C 28.730 0.000 . 6 11 11 VAL N N 121.516 0.000 . 7 12 12 VAL H H 7.571 0.000 . 8 12 12 VAL CA C 56.750 0.000 . 9 12 12 VAL CB C 29.435 0.000 . 10 12 12 VAL N N 118.703 0.000 . 11 13 13 LYS H H 7.302 0.000 . 12 13 13 LYS CA C 55.269 0.000 . 13 13 13 LYS CB C 29.469 0.114 . 14 13 13 LYS N N 117.585 0.000 . 15 14 14 ARG H H 7.997 0.000 . 16 14 14 ARG CA C 53.789 0.000 . 17 14 14 ARG CB C 27.522 0.116 . 18 14 14 ARG N N 122.950 0.000 . 19 15 15 LEU H H 8.253 0.000 . 20 15 15 LEU CA C 53.005 0.123 . 21 15 15 LEU CB C 38.540 0.000 . 22 15 15 LEU N N 124.132 0.000 . 23 16 16 LEU H H 7.971 0.000 . 24 16 16 LEU CA C 51.559 0.037 . 25 16 16 LEU CB C 37.873 0.000 . 26 16 16 LEU N N 119.547 0.000 . 27 17 17 GLY H H 8.285 0.000 . 28 17 17 GLY CA C 42.844 0.000 . 29 17 17 GLY N N 110.828 0.000 . 30 18 18 TRP H H 8.202 0.000 . 31 18 18 TRP CA C 53.881 0.166 . 32 18 18 TRP CB C 26.980 0.101 . 33 18 18 TRP N N 121.235 0.000 . 34 19 19 LYS H H 8.017 0.000 . 35 19 19 LYS CA C 54.715 0.002 . 36 19 19 LYS CB C 29.882 0.000 . 37 19 19 LYS N N 122.922 0.000 . 38 20 20 LYS H H 8.367 0.000 . 39 20 20 LYS CA C 51.165 0.000 . 40 20 20 LYS CB C 30.343 0.000 . 41 20 20 LYS N N 125.032 0.000 . 42 21 21 SER H H 8.429 0.000 . 43 21 21 SER CA C 54.973 0.000 . 44 21 21 SER CB C 61.756 0.034 . 45 21 21 SER N N 118.721 0.000 . 46 22 22 ALA H H 8.723 0.000 . 47 22 22 ALA CA C 49.907 0.100 . 48 22 22 ALA CB C 16.110 0.000 . 49 22 22 ALA N N 128.107 0.000 . 50 23 23 GLY H H 8.155 0.000 . 51 23 23 GLY CA C 42.643 0.000 . 52 23 23 GLY N N 108.859 0.000 . 53 24 24 GLY H H 8.126 0.000 . 54 24 24 GLY CA C 42.662 0.080 . 55 24 24 GLY N N 110.265 0.000 . 56 25 25 SER H H 8.232 0.000 . 57 25 25 SER CA C 55.972 0.000 . 58 25 25 SER CB C 61.311 0.000 . 59 25 25 SER N N 116.946 0.000 . 60 26 26 GLY H H 8.384 0.000 . 61 26 26 GLY CA C 42.088 0.185 . 62 26 26 GLY N N 111.970 0.000 . 63 27 27 GLY H H 8.098 0.000 . 64 27 27 GLY CA C 42.310 0.137 . 65 27 27 GLY N N 109.791 0.000 . 66 28 28 ALA H H 8.117 0.000 . 67 28 28 ALA CA C 49.583 0.208 . 68 28 28 ALA CB C 16.065 0.070 . 69 28 28 ALA N N 124.891 0.000 . 70 29 29 GLY H H 8.279 0.000 . 71 29 29 GLY CA C 42.520 0.000 . 72 29 29 GLY N N 109.111 0.000 . 73 30 30 GLY H H 8.137 0.000 . 74 30 30 GLY N N 109.595 0.000 . 75 31 31 GLY H H 8.064 0.000 . 76 31 31 GLY CA C 42.643 0.000 . 77 31 31 GLY N N 109.421 0.000 . 78 32 32 GLU H H 8.265 0.000 . 79 32 32 GLU CA C 53.863 0.000 . 80 32 32 GLU CB C 26.992 0.000 . 81 32 32 GLU N N 121.767 0.000 . 82 33 33 GLN H H 8.318 0.000 . 83 33 33 GLN CA C 53.863 0.000 . 84 33 33 GLN CB C 26.178 0.000 . 85 33 33 GLN N N 122.922 0.000 . 86 34 34 ASN H H 8.334 0.000 . 87 34 34 ASN CA C 51.290 0.000 . 88 34 34 ASN CB C 35.949 0.000 . 89 34 34 ASN N N 120.732 0.000 . 90 35 35 GLY H H 8.319 0.000 . 91 35 35 GLY CA C 43.499 0.000 . 92 35 35 GLY N N 110.476 0.000 . 93 36 36 GLN H H 8.088 0.000 . 94 36 36 GLN CA C 54.659 0.000 . 95 36 36 GLN CB C 26.030 0.000 . 96 36 36 GLN N N 120.876 0.000 . 97 37 37 GLU H H 8.177 0.000 . 98 37 37 GLU CA C 53.048 0.000 . 99 37 37 GLU CB C 26.349 0.000 . 100 37 37 GLU N N 122.241 0.000 . 101 38 38 GLU H H 8.249 0.000 . 102 38 38 GLU CA C 54.370 0.000 . 103 38 38 GLU CB C 26.696 0.000 . 104 38 38 GLU N N 123.179 0.000 . 105 39 39 LYS H H 8.316 0.000 . 106 39 39 LYS CA C 53.514 0.188 . 107 39 39 LYS CB C 26.178 0.000 . 108 39 39 LYS N N 121.824 0.000 . 109 40 40 TRP H H 8.363 0.000 . 110 40 40 TRP CA C 54.132 0.121 . 111 40 40 TRP CB C 26.622 0.000 . 112 40 40 TRP N N 122.613 0.000 . 113 41 41 CYS H H 8.023 0.000 . 114 41 41 CYS CA C 53.593 0.322 . 115 41 41 CYS CB C 27.502 0.000 . 116 41 41 CYS N N 123.204 0.000 . 117 42 42 GLU H H 8.209 0.000 . 118 42 42 GLU CA C 53.839 0.000 . 119 42 42 GLU CB C 26.887 0.000 . 120 42 42 GLU N N 120.391 0.000 . 121 43 43 LYS H H 7.962 0.000 . 122 43 43 LYS CA C 53.301 0.000 . 123 43 43 LYS CB C 29.620 0.068 . 124 43 43 LYS N N 122.978 0.000 . 125 44 44 ALA H H 7.997 0.000 . 126 44 44 ALA CA C 49.781 0.158 . 127 44 44 ALA CB C 16.111 0.296 . 128 44 44 ALA N N 125.763 0.000 . 129 45 45 VAL H H 8.518 0.000 . 130 45 45 VAL CA C 53.301 0.000 . 131 45 45 VAL CB C 30.650 0.000 . 132 45 45 VAL N N 120.391 0.000 . 133 46 46 LYS H H 7.899 0.000 . 134 46 46 LYS CA C 53.685 0.000 . 135 46 46 LYS CB C 29.882 0.000 . 136 46 46 LYS N N 123.548 0.000 . 137 47 47 SER H H 8.085 0.000 . 138 47 47 SER CA C 54.914 0.000 . 139 47 47 SER CB C 61.056 0.000 . 140 47 47 SER N N 118.168 0.000 . 141 48 48 LEU H H 8.134 0.000 . 142 48 48 LEU CA C 52.994 0.000 . 143 48 48 LEU CB C 38.866 0.000 . 144 48 48 LEU N N 122.641 0.000 . 145 51 51 LYS CA C 53.531 0.000 . 146 51 51 LYS CB C 26.427 0.000 . 147 52 52 LEU H H 7.966 0.000 . 148 52 52 LEU CA C 52.456 0.000 . 149 52 52 LEU CB C 38.233 0.017 . 150 52 52 LEU N N 126.750 0.000 . 151 53 53 LYS H H 7.928 0.000 . 152 53 53 LYS CA C 53.608 0.000 . 153 53 53 LYS CB C 27.118 0.000 . 154 53 53 LYS N N 121.169 0.000 . 155 55 55 THR CA C 58.896 0.000 . 156 55 55 THR CB C 67.187 0.000 . 157 56 56 GLY H H 8.286 0.000 . 158 56 56 GLY CA C 42.576 0.000 . 159 56 56 GLY N N 112.262 0.000 . 160 57 57 ARG H H 8.075 0.000 . 161 57 57 ARG CA C 53.341 0.235 . 162 57 57 ARG CB C 27.417 0.067 . 163 57 57 ARG N N 121.516 0.000 . 164 58 58 LEU H H 7.588 0.000 . 165 58 58 LEU CA C 55.067 0.000 . 166 58 58 LEU CB C 38.558 0.000 . 167 58 58 LEU N N 123.204 0.000 . 168 59 59 ASP H H 8.217 0.000 . 169 59 59 ASP CA C 54.935 0.252 . 170 59 59 ASP CB C 36.300 0.104 . 171 59 59 ASP N N 118.798 0.000 . 172 60 60 GLU H H 7.485 0.000 . 173 60 60 GLU CA C 55.912 0.000 . 174 60 60 GLU CB C 26.147 0.000 . 175 60 60 GLU N N 123.251 0.000 . 176 61 61 LEU H H 7.278 0.000 . 177 61 61 LEU CA C 54.799 0.039 . 178 61 61 LEU CB C 36.886 0.060 . 179 61 61 LEU N N 119.601 0.000 . 180 62 62 GLU H H 7.550 0.000 . 181 62 62 GLU CA C 56.296 0.000 . 182 62 62 GLU CB C 26.580 0.000 . 183 62 62 GLU N N 127.111 0.000 . 184 63 63 LYS H H 7.574 0.000 . 185 63 63 LYS CA C 56.987 0.000 . 186 63 63 LYS CB C 29.188 0.094 . 187 63 63 LYS N N 119.547 0.000 . 188 64 64 ALA H H 8.280 0.000 . 189 64 64 ALA CA C 53.450 0.000 . 190 64 64 ALA CB C 14.368 0.008 . 191 64 64 ALA N N 125.763 0.000 . 192 65 65 ILE H H 7.645 0.000 . 193 65 65 ILE CA C 60.218 0.000 . 194 65 65 ILE CB C 34.430 0.000 . 195 65 65 ILE N N 113.725 0.000 . 196 66 66 THR H H 7.509 0.000 . 197 66 66 THR CA C 61.290 0.000 . 198 66 66 THR CB C 66.930 0.032 . 199 66 66 THR N N 108.852 0.000 . 200 67 67 THR H H 7.069 0.000 . 201 67 67 THR CA C 58.942 0.000 . 202 67 67 THR CB C 67.915 0.111 . 203 67 67 THR N N 109.892 0.000 . 204 68 68 GLN H H 7.048 0.000 . 205 68 68 GLN CA C 53.224 0.000 . 206 68 68 GLN CB C 22.127 0.000 . 207 68 68 GLN N N 119.212 0.000 . 208 69 69 ASN H H 6.355 0.000 . 209 69 69 ASN CA C 49.539 0.000 . 210 69 69 ASN CB C 37.100 0.000 . 211 69 69 ASN N N 115.328 0.000 . 212 70 70 CYS H H 8.877 0.000 . 213 70 70 CYS CA C 56.997 0.000 . 214 70 70 CYS CB C 25.472 0.000 . 215 70 70 CYS N N 126.127 0.000 . 216 71 71 ASN H H 8.271 0.000 . 217 71 71 ASN CA C 51.305 0.000 . 218 71 71 ASN CB C 34.795 0.000 . 219 71 71 ASN N N 120.672 0.000 . 220 72 72 THR H H 6.846 0.000 . 221 72 72 THR CA C 57.513 0.000 . 222 72 72 THR CB C 68.972 0.000 . 223 72 72 THR N N 109.034 0.000 . 224 73 73 LYS H H 9.333 0.000 . 225 73 73 LYS CA C 53.144 0.000 . 226 73 73 LYS CB C 30.518 0.126 . 227 73 73 LYS N N 122.509 0.000 . 228 74 74 CYS H H 8.013 0.000 . 229 74 74 CYS CA C 60.764 0.000 . 230 74 74 CYS CB C 29.019 0.000 . 231 74 74 CYS N N 117.314 0.000 . 232 75 75 VAL H H 8.012 0.000 . 233 75 75 VAL CA C 59.114 0.262 . 234 75 75 VAL CB C 30.132 0.424 . 235 75 75 VAL N N 124.587 0.000 . 236 76 76 THR H H 7.450 0.000 . 237 76 76 THR CA C 56.934 0.087 . 238 76 76 THR CB C 67.797 0.216 . 239 76 76 THR N N 115.637 0.000 . 240 77 77 ILE H H 8.021 0.000 . 241 77 77 ILE CA C 55.307 0.000 . 242 77 77 ILE CB C 36.490 0.000 . 243 77 77 ILE N N 113.306 0.000 . 244 78 78 PRO CA C 60.366 0.000 . 245 78 78 PRO CB C 29.120 0.000 . 246 79 79 SER H H 8.282 0.000 . 247 79 79 SER CA C 55.522 0.000 . 248 79 79 SER CB C 61.265 0.000 . 249 79 79 SER N N 117.320 0.000 . 250 80 80 THR H H 7.891 0.000 . 251 80 80 THR CA C 56.863 0.000 . 252 80 80 THR CB C 66.817 0.000 . 253 80 80 THR N N 117.859 0.000 . 254 84 84 ILE CA C 58.753 0.000 . 255 84 84 ILE CB C 35.026 0.000 . 256 85 85 TRP H H 7.846 0.000 . 257 85 85 TRP CA C 54.980 0.066 . 258 85 85 TRP CB C 26.854 0.043 . 259 85 85 TRP N N 125.172 0.000 . 260 86 86 GLY H H 7.904 0.000 . 261 86 86 GLY CA C 42.894 0.000 . 262 86 86 GLY N N 111.137 0.000 . 263 87 87 LEU H H 7.733 0.000 . 264 87 87 LEU CA C 52.586 0.000 . 265 87 87 LEU CB C 39.124 0.062 . 266 87 87 LEU N N 122.387 0.000 . 267 88 88 SER H H 8.096 0.000 . 268 88 88 SER CA C 55.589 0.000 . 269 88 88 SER CB C 61.156 0.000 . 270 88 88 SER N N 117.314 0.000 . 271 89 89 THR H H 7.950 0.000 . 272 89 89 THR CA C 56.847 0.000 . 273 89 89 THR CB C 66.665 0.000 . 274 89 89 THR N N 119.012 0.000 . 275 90 90 PRO CA C 60.552 0.000 . 276 90 90 PRO CB C 28.990 0.000 . 277 91 91 ASN H H 8.272 0.000 . 278 91 91 ASN CA C 51.162 0.000 . 279 91 91 ASN CB C 36.064 0.000 . 280 91 91 ASN N N 119.624 0.000 . 281 92 92 THR H H 7.762 0.000 . 282 92 92 THR CA C 58.875 0.277 . 283 92 92 THR CB C 67.039 0.038 . 284 92 92 THR N N 114.345 0.000 . 285 93 93 ILE H H 7.879 0.000 . 286 93 93 ILE CA C 59.278 0.000 . 287 93 93 ILE CB C 35.302 0.000 . 288 93 93 ILE N N 122.657 0.000 . 289 94 94 ASP H H 7.880 0.000 . 290 94 94 ASP CA C 52.687 0.077 . 291 94 94 ASP CB C 39.058 0.115 . 292 94 94 ASP N N 122.657 0.000 . 293 95 95 GLN H H 8.134 0.000 . 294 95 95 GLN CA C 55.528 0.000 . 295 95 95 GLN CB C 29.498 0.000 . 296 95 95 GLN N N 123.766 0.000 . 297 96 96 TRP CA C 60.969 0.000 . 298 96 96 TRP CB C 28.472 0.000 . 299 97 97 ASP H H 8.248 0.000 . 300 97 97 ASP CA C 51.050 0.000 . 301 97 97 ASP CB C 35.948 0.000 . 302 97 97 ASP N N 119.095 0.000 . 303 98 98 THR H H 7.863 0.000 . 304 98 98 THR CA C 59.132 0.062 . 305 98 98 THR CB C 66.850 0.000 . 306 98 98 THR N N 115.146 0.000 . 307 99 99 THR H H 7.930 0.000 . 308 99 99 THR CA C 59.096 0.097 . 309 99 99 THR CB C 67.326 0.213 . 310 99 99 THR N N 116.571 0.000 . 311 100 100 GLY H H 7.753 0.000 . 312 100 100 GLY CA C 43.858 0.000 . 313 100 100 GLY N N 110.546 0.000 . 314 101 101 LEU CA C 51.919 0.000 . 315 101 101 LEU CB C 37.804 0.000 . 316 102 102 TYR H H 7.704 0.000 . 317 102 102 TYR CA C 54.899 0.000 . 318 102 102 TYR CB C 36.763 0.000 . 319 102 102 TYR N N 119.762 0.000 . 320 103 103 SER H H 7.933 0.000 . 321 103 103 SER CA C 55.713 0.000 . 322 103 103 SER CB C 61.043 0.000 . 323 103 103 SER N N 117.859 0.000 . 324 105 105 SER CA C 56.065 0.000 . 325 105 105 SER CB C 61.133 0.000 . 326 106 106 GLU H H 8.189 0.000 . 327 106 106 GLU CA C 54.529 0.076 . 328 106 106 GLU CB C 26.811 0.000 . 329 106 106 GLU N N 123.794 0.000 . 330 107 107 GLN H H 8.305 0.000 . 331 107 107 GLN CA C 53.301 0.000 . 332 107 107 GLN CB C 26.273 0.000 . 333 107 107 GLN N N 121.235 0.000 . 334 108 108 THR H H 8.091 0.000 . 335 108 108 THR CA C 58.753 0.000 . 336 108 108 THR CB C 67.115 0.038 . 337 108 108 THR N N 119.709 0.000 . 338 109 109 ARG H H 8.107 0.000 . 339 109 109 ARG CA C 55.758 0.000 . 340 109 109 ARG CB C 35.579 0.000 . 341 109 109 ARG N N 126.888 0.000 . 342 110 110 SER H H 7.799 0.000 . 343 110 110 SER CA C 54.990 0.000 . 344 110 110 SER CB C 61.594 0.000 . 345 110 110 SER N N 117.255 0.000 . 346 111 111 LEU H H 8.295 0.000 . 347 111 111 LEU CA C 53.122 0.000 . 348 111 111 LEU CB C 38.111 0.238 . 349 111 111 LEU N N 124.891 0.000 . 350 112 112 ASP H H 8.128 0.000 . 351 112 112 ASP CA C 51.494 0.000 . 352 112 112 ASP CB C 38.193 0.000 . 353 112 112 ASP N N 120.874 0.000 . 354 113 113 GLY H H 8.170 0.000 . 355 113 113 GLY CA C 42.905 0.059 . 356 113 113 GLY N N 110.828 0.000 . 357 114 114 ARG H H 7.777 0.000 . 358 114 114 ARG CA C 53.345 0.000 . 359 114 114 ARG CB C 27.288 0.000 . 360 114 114 ARG N N 121.262 0.000 . 361 115 115 LEU H H 8.079 0.000 . 362 115 115 LEU CA C 52.917 0.000 . 363 115 115 LEU CB C 38.888 0.022 . 364 115 115 LEU N N 123.204 0.000 . 365 116 116 GLN H H 8.059 0.000 . 366 116 116 GLN CA C 53.762 0.000 . 367 116 116 GLN CB C 27.041 0.000 . 368 116 116 GLN N N 121.797 0.000 . 369 121 121 LYS CA C 53.209 0.000 . 370 121 121 LYS CB C 30.385 0.000 . 371 122 122 GLY H H 8.362 0.000 . 372 122 122 GLY CA C 43.917 0.000 . 373 122 122 GLY N N 110.855 0.000 . 374 123 123 LEU H H 7.724 0.000 . 375 123 123 LEU CA C 54.973 0.000 . 376 123 123 LEU CB C 38.540 0.000 . 377 123 123 LEU N N 124.817 0.000 . 378 125 125 HIS CA C 55.723 0.000 . 379 125 125 HIS CB C 25.215 0.000 . 380 126 126 VAL H H 8.125 0.000 . 381 126 126 VAL CA C 59.547 0.206 . 382 126 126 VAL CB C 29.778 0.115 . 383 126 126 VAL N N 124.071 0.041 . 384 127 127 ILE H H 7.941 0.000 . 385 127 127 ILE CA C 58.352 0.343 . 386 127 127 ILE CB C 35.340 0.038 . 387 127 127 ILE N N 126.044 0.000 . 388 128 128 TYR H H 7.579 0.000 . 389 128 128 TYR CA C 56.943 0.000 . 390 128 128 TYR CB C 36.445 0.000 . 391 128 128 TYR N N 130.826 0.000 . 392 129 129 CYS CA C 59.044 0.000 . 393 129 129 CYS CB C 29.832 0.000 . 394 130 130 ARG H H 8.373 0.000 . 395 130 130 ARG CA C 52.771 0.201 . 396 130 130 ARG CB C 27.531 0.021 . 397 130 130 ARG N N 126.325 0.000 . 398 131 131 LEU H H 6.927 0.000 . 399 131 131 LEU CA C 54.778 0.028 . 400 131 131 LEU CB C 40.174 0.080 . 401 131 131 LEU N N 115.328 0.000 . 402 132 132 TRP H H 9.032 0.000 . 403 132 132 TRP CA C 51.188 0.189 . 404 132 132 TRP CB C 29.411 0.023 . 405 132 132 TRP N N 119.012 0.000 . 406 133 133 ARG H H 9.062 0.000 . 407 133 133 ARG CA C 56.785 0.000 . 408 133 133 ARG CB C 31.843 0.194 . 409 133 133 ARG N N 119.540 0.000 . 410 134 134 TRP H H 7.819 0.000 . 411 134 134 TRP CA C 56.571 0.000 . 412 134 134 TRP CB C 27.386 0.000 . 413 134 134 TRP N N 128.482 0.000 . 414 135 135 PRO CA C 62.281 0.000 . 415 135 135 PRO CB C 29.109 0.000 . 416 136 136 ASP H H 8.264 0.000 . 417 136 136 ASP CA C 49.642 0.073 . 418 136 136 ASP CB C 37.109 0.050 . 419 136 136 ASP N N 114.493 0.000 . 420 137 137 LEU H H 7.358 0.000 . 421 137 137 LEU CA C 53.233 0.185 . 422 137 137 LEU CB C 40.834 0.000 . 423 137 137 LEU N N 122.922 0.000 . 424 138 138 HIS H H 9.534 0.001 . 425 138 138 HIS CA C 54.085 0.000 . 426 138 138 HIS CB C 27.954 0.000 . 427 138 138 HIS N N 125.454 0.000 . 428 140 140 HIS CA C 54.990 0.000 . 429 140 140 HIS CB C 27.081 0.000 . 430 141 141 HIS H H 7.866 0.000 . 431 141 141 HIS CA C 54.717 0.000 . 432 141 141 HIS CB C 27.584 0.033 . 433 141 141 HIS N N 125.064 0.000 . 434 142 142 GLU H H 7.635 0.000 . 435 142 142 GLU CA C 53.711 0.000 . 436 142 142 GLU CB C 29.161 0.000 . 437 142 142 GLU N N 123.766 0.000 . 438 143 143 LEU H H 7.110 0.000 . 439 143 143 LEU CA C 50.759 0.000 . 440 143 143 LEU CB C 42.710 0.000 . 441 143 143 LEU N N 117.606 0.000 . 442 144 144 LYS H H 8.972 0.000 . 443 144 144 LYS CA C 51.935 0.214 . 444 144 144 LYS CB C 32.819 0.069 . 445 144 144 LYS N N 123.011 0.000 . 446 145 145 ALA H H 8.803 0.000 . 447 145 145 ALA CA C 49.215 0.000 . 448 145 145 ALA CB C 18.425 0.000 . 449 145 145 ALA N N 129.610 0.000 . 450 146 146 ILE H H 7.668 0.000 . 451 146 146 ILE CA C 58.925 0.000 . 452 146 146 ILE CB C 35.542 0.000 . 453 146 146 ILE N N 116.118 0.000 . 454 147 147 GLU H H 8.612 0.000 . 455 147 147 GLU CA C 57.046 0.000 . 456 147 147 GLU CB C 26.307 0.130 . 457 147 147 GLU N N 122.548 0.000 . 458 148 148 ASN H H 7.737 0.001 . 459 148 148 ASN CA C 50.245 0.000 . 460 148 148 ASN CB C 34.245 0.000 . 461 148 148 ASN N N 111.022 0.000 . 462 149 149 CYS H H 6.893 0.000 . 463 149 149 CYS CA C 58.687 0.000 . 464 149 149 CYS CB C 25.354 0.020 . 465 149 149 CYS N N 124.257 0.000 . 466 150 150 GLU H H 6.913 0.000 . 467 150 150 GLU CA C 55.417 0.000 . 468 150 150 GLU CB C 27.808 0.002 . 469 150 150 GLU N N 133.493 0.000 . 470 151 151 TYR H H 7.886 0.000 . 471 151 151 TYR CA C 54.825 0.074 . 472 151 151 TYR CB C 36.171 0.000 . 473 151 151 TYR N N 116.734 0.000 . 474 152 152 ALA H H 6.805 0.000 . 475 152 152 ALA CA C 50.481 0.125 . 476 152 152 ALA CB C 17.306 1.024 . 477 152 152 ALA N N 129.673 0.000 . 478 153 153 PHE H H 7.945 0.000 . 479 153 153 PHE CA C 58.808 0.201 . 480 153 153 PHE CB C 35.399 0.134 . 481 153 153 PHE N N 120.953 0.000 . 482 154 154 ASN H H 8.059 0.000 . 483 154 154 ASN CA C 52.840 0.000 . 484 154 154 ASN CB C 38.283 0.000 . 485 154 154 ASN N N 123.766 0.000 . 486 155 155 LEU CA C 51.689 0.000 . 487 155 155 LEU CB C 38.405 0.000 . 488 156 156 LYS H H 7.986 0.000 . 489 156 156 LYS CA C 54.949 0.573 . 490 156 156 LYS CB C 26.849 0.038 . 491 156 156 LYS N N 121.169 0.000 . 492 157 157 LYS H H 7.385 0.000 . 493 157 157 LYS CA C 54.851 0.000 . 494 157 157 LYS CB C 25.966 0.000 . 495 157 157 LYS N N 120.188 0.000 . 496 161 161 CYS CA C 57.046 0.000 . 497 161 161 CYS CB C 27.732 0.000 . 498 162 162 VAL H H 9.155 0.000 . 499 162 162 VAL CA C 57.342 0.000 . 500 162 162 VAL CB C 28.472 0.222 . 501 162 162 VAL N N 122.641 0.000 . 502 163 163 ASN H H 8.299 0.000 . 503 163 163 ASN CA C 55.639 0.000 . 504 163 163 ASN CB C 38.540 0.000 . 505 163 163 ASN N N 118.984 0.000 . 506 166 166 HIS CA C 54.825 0.000 . 507 166 166 HIS CB C 26.696 0.000 . 508 167 167 TYR H H 7.919 0.000 . 509 167 167 TYR CA C 51.568 0.000 . 510 167 167 TYR CB C 38.466 0.074 . 511 167 167 TYR N N 122.078 0.000 . 512 168 168 GLN H H 7.914 0.000 . 513 168 168 GLN CA C 53.419 0.148 . 514 168 168 GLN CB C 26.823 0.000 . 515 168 168 GLN N N 120.953 0.000 . 516 169 169 ARG H H 8.247 0.000 . 517 169 169 ARG CA C 52.399 0.091 . 518 169 169 ARG CB C 27.369 0.000 . 519 169 169 ARG N N 122.256 0.000 . 520 170 170 VAL H H 8.336 0.000 . 521 170 170 VAL CA C 58.288 0.000 . 522 170 170 VAL CB C 30.392 0.000 . 523 170 170 VAL N N 126.017 0.000 . 524 171 171 GLU CA C 53.220 0.000 . 525 171 171 GLU CB C 27.231 0.000 . 526 172 172 THR H H 8.046 0.000 . 527 172 172 THR CA C 56.999 0.000 . 528 172 172 THR CB C 66.856 0.000 . 529 172 172 THR N N 119.012 0.000 . 530 174 174 VAL H H 7.598 0.000 . 531 174 174 VAL CA C 60.967 0.000 . 532 174 174 VAL N N 125.329 0.000 . stop_ save_