data_27743 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; hSmad2-beta MH1 domain ; _BMRB_accession_number 27743 _BMRB_flat_file_name bmr27743.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 'human Smad2-beta MH1 domain, residues 10-150' 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" 120 "13C chemical shifts" 250 "15N chemical shifts" 120 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 27742 'hSmad2 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-beta 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 149 _Mol_residue_sequence ; MSSILPFTPPVVKRLLGWKK SAGGSGGAGGGEQNGQEEKW CEKAVKSLVKKLKKTGRLDE LEKAITTQNCNTKCVTIPRS LDGRLQVSHRKGLPHVIYCR LWRWPDLHSHHELKAIENCE YAFNLKKDEVCVNPYHYQRV ETPVLPPSS ; 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 79 109 ARG 80 110 SER 81 111 LEU 82 112 ASP 83 113 GLY 84 114 ARG 85 115 LEU 86 116 GLN 87 117 VAL 88 118 SER 89 119 HIS 90 120 ARG 91 121 LYS 92 122 GLY 93 123 LEU 94 124 PRO 95 125 HIS 96 126 VAL 97 127 ILE 98 128 TYR 99 129 CYS 100 130 ARG 101 131 LEU 102 132 TRP 103 133 ARG 104 134 TRP 105 135 PRO 106 136 ASP 107 137 LEU 108 138 HIS 109 139 SER 110 140 HIS 111 141 HIS 112 142 GLU 113 143 LEU 114 144 LYS 115 145 ALA 116 146 ILE 117 147 GLU 118 148 ASN 119 149 CYS 120 150 GLU 121 151 TYR 122 152 ALA 123 153 PHE 124 154 ASN 125 155 LEU 126 156 LYS 127 157 LYS 128 158 ASP 129 159 GLU 130 160 VAL 131 161 CYS 132 162 VAL 133 163 ASN 134 164 PRO 135 165 TYR 136 166 HIS 137 167 TYR 138 168 GLN 139 169 ARG 140 170 VAL 141 171 GLU 142 172 THR 143 173 PRO 144 174 VAL 145 175 LEU 146 176 PRO 147 177 PRO 148 178 SER 149 179 SER 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 Q15796-2 . . . . . . 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_ _Software_label $XEASY stop_ 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 63.509 0.000 . 2 10 10 PRO CB C 28.781 0.000 . 3 11 11 VAL H H 7.877 0.000 . 4 11 11 VAL CA C 62.572 0.000 . 5 11 11 VAL CB C 28.014 0.000 . 6 11 11 VAL N N 118.466 0.000 . 7 12 12 VAL H H 7.157 0.000 . 8 12 12 VAL CA C 63.838 0.031 . 9 12 12 VAL CB C 29.395 0.000 . 10 12 12 VAL N N 122.623 0.000 . 11 13 13 LYS H H 9.335 0.000 . 12 13 13 LYS CA C 57.098 0.200 . 13 13 13 LYS CB C 26.025 0.000 . 14 13 13 LYS N N 116.834 0.000 . 15 14 14 ARG H H 7.586 0.000 . 16 14 14 ARG CA C 57.080 0.004 . 17 14 14 ARG CB C 29.226 0.000 . 18 14 14 ARG N N 119.802 0.000 . 19 15 15 LEU H H 8.140 0.000 . 20 15 15 LEU CA C 53.060 0.107 . 21 15 15 LEU CB C 38.634 0.000 . 22 15 15 LEU N N 117.873 0.000 . 23 16 16 LEU H H 8.186 0.001 . 24 16 16 LEU CA C 55.304 0.000 . 25 16 16 LEU CB C 38.427 0.000 . 26 16 16 LEU N N 122.177 0.000 . 27 17 17 GLY H H 7.748 0.000 . 28 17 17 GLY CA C 43.831 0.003 . 29 17 17 GLY N N 108.669 0.000 . 30 18 18 TRP H H 7.075 0.000 . 31 18 18 TRP CA C 55.446 0.071 . 32 18 18 TRP CB C 27.413 0.035 . 33 18 18 TRP N N 118.763 0.000 . 34 19 19 LYS H H 7.661 0.000 . 35 19 19 LYS CA C 54.957 0.081 . 36 19 19 LYS CB C 29.302 0.000 . 37 19 19 LYS N N 123.662 0.000 . 38 20 20 LYS H H 8.337 0.000 . 39 20 20 LYS CA C 51.457 0.000 . 40 20 20 LYS CB C 29.929 0.015 . 41 20 20 LYS N N 124.849 0.000 . 42 21 21 SER H H 8.464 0.000 . 43 21 21 SER CA C 55.051 0.000 . 44 21 21 SER CB C 61.862 0.034 . 45 21 21 SER N N 118.615 0.000 . 46 22 22 ALA H H 8.665 0.000 . 47 22 22 ALA CA C 50.098 0.000 . 48 22 22 ALA CB C 16.298 0.000 . 49 22 22 ALA N N 127.818 0.000 . 50 23 23 GLY H H 8.160 0.000 . 51 23 23 GLY CA C 42.688 0.000 . 52 23 23 GLY N N 109.172 0.000 . 53 24 24 GLY H H 8.120 0.000 . 54 24 24 GLY CA C 42.751 0.001 . 55 24 24 GLY N N 109.454 0.000 . 56 25 25 SER H H 8.228 0.000 . 57 25 25 SER CA C 56.078 0.000 . 58 25 25 SER CB C 61.417 0.000 . 59 25 25 SER N N 116.834 0.000 . 60 26 26 GLY H H 8.380 0.000 . 61 26 26 GLY CA C 42.194 0.186 . 62 26 26 GLY N N 111.787 0.000 . 63 27 27 GLY H H 8.094 0.000 . 64 27 27 GLY CA C 42.456 0.000 . 65 27 27 GLY N N 109.412 0.000 . 66 28 28 ALA H H 8.115 0.000 . 67 28 28 ALA CA C 49.481 0.000 . 68 28 28 ALA CB C 16.101 0.000 . 69 28 28 ALA N N 124.701 0.000 . 70 29 29 GLY H H 8.275 0.000 . 71 29 29 GLY CA C 42.256 0.000 . 72 29 29 GLY N N 108.521 0.000 . 73 30 30 GLY H H 8.133 0.000 . 74 30 30 GLY CA C 43.012 0.000 . 75 30 30 GLY N N 109.412 0.000 . 76 31 31 GLY H H 8.065 0.000 . 77 31 31 GLY CA C 42.623 0.000 . 78 31 31 GLY N N 109.560 0.000 . 79 32 32 GLU H H 8.269 0.000 . 80 32 32 GLU CA C 54.359 0.000 . 81 32 32 GLU CB C 26.867 0.065 . 82 32 32 GLU N N 121.584 0.000 . 83 33 33 GLN H H 8.316 0.000 . 84 33 33 GLN CA C 53.192 0.000 . 85 33 33 GLN CB C 25.926 0.033 . 86 33 33 GLN N N 121.287 0.000 . 87 34 34 ASN H H 8.313 0.000 . 88 34 34 ASN CA C 51.227 0.045 . 89 34 34 ASN CB C 35.925 0.000 . 90 34 34 ASN N N 120.396 0.000 . 91 35 35 GLY H H 8.316 0.000 . 92 35 35 GLY CA C 43.384 0.017 . 93 35 35 GLY N N 110.451 0.000 . 94 36 36 GLN H H 8.085 0.000 . 95 36 36 GLN CA C 54.915 0.000 . 96 36 36 GLN CB C 25.505 0.130 . 97 36 36 GLN N N 120.693 0.000 . 98 37 37 GLU H H 8.402 0.000 . 99 37 37 GLU CA C 54.306 0.000 . 100 37 37 GLU CB C 26.734 0.068 . 101 37 37 GLU N N 122.326 0.000 . 102 38 38 GLU H H 8.255 0.000 . 103 38 38 GLU CA C 55.079 0.000 . 104 38 38 GLU CB C 27.128 0.250 . 105 38 38 GLU N N 122.920 0.000 . 106 39 39 LYS H H 8.329 0.000 . 107 39 39 LYS CA C 54.787 0.000 . 108 39 39 LYS CB C 26.206 0.000 . 109 39 39 LYS N N 121.584 0.000 . 110 40 40 TRP H H 7.763 0.000 . 111 40 40 TRP CA C 52.764 0.000 . 112 40 40 TRP CB C 29.565 0.163 . 113 40 40 TRP N N 118.454 0.000 . 114 41 41 CYS H H 8.086 0.000 . 115 41 41 CYS CA C 55.664 0.000 . 116 41 41 CYS CB C 61.292 0.000 . 117 41 41 CYS N N 117.131 0.000 . 118 42 42 GLU H H 8.139 0.000 . 119 42 42 GLU CA C 53.471 0.000 . 120 42 42 GLU CB C 26.425 0.073 . 121 42 42 GLU N N 122.641 0.000 . 122 43 43 LYS H H 7.953 0.000 . 123 43 43 LYS CA C 59.684 0.000 . 124 43 43 LYS CB C 29.349 0.000 . 125 43 43 LYS N N 122.078 0.000 . 126 44 44 ALA H H 8.049 0.000 . 127 44 44 ALA CA C 52.617 0.203 . 128 44 44 ALA CB C 13.366 0.000 . 129 44 44 ALA N N 122.474 0.000 . 130 45 45 VAL H H 8.213 0.000 . 131 45 45 VAL CA C 65.093 0.000 . 132 45 45 VAL CB C 28.353 0.145 . 133 45 45 VAL N N 123.662 0.000 . 134 46 46 LYS H H 8.608 0.000 . 135 46 46 LYS CA C 58.069 0.108 . 136 46 46 LYS CB C 29.756 0.108 . 137 46 46 LYS N N 121.287 0.000 . 138 47 47 SER H H 7.847 0.000 . 139 47 47 SER CA C 58.311 0.062 . 140 47 47 SER CB C 60.839 0.038 . 141 47 47 SER N N 112.677 0.000 . 142 48 48 LEU H H 7.084 0.000 . 143 48 48 LEU CA C 55.079 0.072 . 144 48 48 LEU CB C 38.473 0.036 . 145 48 48 LEU N N 121.732 0.000 . 146 49 49 VAL H H 8.410 0.001 . 147 49 49 VAL CA C 64.301 0.000 . 148 49 49 VAL CB C 28.495 0.000 . 149 49 49 VAL N N 118.763 0.000 . 150 50 50 LYS H H 7.514 0.000 . 151 50 50 LYS CA C 57.202 0.015 . 152 50 50 LYS CB C 29.145 0.031 . 153 50 50 LYS N N 118.466 0.000 . 154 51 51 LYS H H 8.043 0.000 . 155 51 51 LYS CA C 52.983 0.163 . 156 51 51 LYS CB C 29.981 0.023 . 157 51 51 LYS N N 122.641 0.000 . 158 52 52 LEU H H 8.524 0.000 . 159 52 52 LEU CA C 53.949 0.000 . 160 52 52 LEU CB C 37.401 0.093 . 161 52 52 LEU N N 119.060 0.000 . 162 53 53 LYS H H 7.046 0.000 . 163 53 53 LYS CA C 51.660 0.009 . 164 53 53 LYS CB C 29.652 0.000 . 165 53 53 LYS N N 117.724 0.000 . 166 54 54 LYS H H 7.908 0.000 . 167 54 54 LYS CA C 52.206 0.000 . 168 54 54 LYS CB C 26.555 0.035 . 169 54 54 LYS N N 124.361 0.000 . 170 55 55 THR H H 8.142 0.000 . 171 55 55 THR CA C 59.241 0.065 . 172 55 55 THR CB C 67.103 0.000 . 173 55 55 THR N N 122.922 0.000 . 174 56 56 GLY H H 7.752 0.000 . 175 56 56 GLY CA C 43.614 0.000 . 176 56 56 GLY N N 110.451 0.000 . 177 57 57 ARG H H 7.989 0.000 . 178 57 57 ARG CA C 53.182 0.000 . 179 57 57 ARG CB C 27.369 0.000 . 180 57 57 ARG N N 119.951 0.000 . 181 58 58 LEU H H 7.645 0.000 . 182 58 58 LEU CA C 55.530 0.000 . 183 58 58 LEU CB C 38.400 0.038 . 184 58 58 LEU N N 123.068 0.000 . 185 59 59 ASP H H 8.640 0.000 . 186 59 59 ASP CA C 54.927 0.150 . 187 59 59 ASP CB C 39.398 0.000 . 188 59 59 ASP N N 122.453 0.000 . 189 60 60 GLU H H 7.131 0.000 . 190 60 60 GLU CA C 58.618 0.000 . 191 60 60 GLU CB C 27.519 0.000 . 192 60 60 GLU N N 110.451 0.000 . 193 62 62 GLU CA C 56.661 0.000 . 194 62 62 GLU CB C 29.722 0.000 . 195 63 63 LYS H H 7.243 0.000 . 196 63 63 LYS CA C 57.123 0.011 . 197 63 63 LYS CB C 29.165 0.000 . 198 63 63 LYS N N 118.141 0.000 . 199 64 64 ALA H H 8.299 0.000 . 200 64 64 ALA CA C 53.581 0.000 . 201 64 64 ALA CB C 14.482 0.000 . 202 64 64 ALA N N 125.740 0.000 . 203 65 65 ILE H H 7.647 0.000 . 204 65 65 ILE CA C 60.324 0.000 . 205 65 65 ILE CB C 34.453 0.000 . 206 65 65 ILE N N 113.716 0.000 . 207 66 66 THR H H 7.505 0.000 . 208 66 66 THR CA C 61.200 0.163 . 209 66 66 THR CB C 67.035 0.033 . 210 66 66 THR N N 108.669 0.000 . 211 67 67 THR H H 7.058 0.000 . 212 67 67 THR CA C 59.021 0.124 . 213 67 67 THR CB C 67.912 0.001 . 214 67 67 THR N N 109.709 0.000 . 215 68 68 GLN H H 7.041 0.000 . 216 68 68 GLN CA C 53.573 0.150 . 217 68 68 GLN CB C 22.211 0.038 . 218 68 68 GLN N N 119.298 0.000 . 219 69 69 ASN H H 6.360 0.000 . 220 69 69 ASN CA C 49.544 0.038 . 221 69 69 ASN CB C 37.307 0.001 . 222 69 69 ASN N N 115.328 0.000 . 223 70 70 CYS H H 8.888 0.000 . 224 70 70 CYS CA C 55.532 0.000 . 225 70 70 CYS CB C 30.530 0.033 . 226 70 70 CYS N N 126.928 0.000 . 227 71 71 ASN H H 8.187 0.000 . 228 71 71 ASN CA C 50.825 0.162 . 229 71 71 ASN CB C 34.745 0.162 . 230 71 71 ASN N N 118.763 0.000 . 231 72 72 THR H H 6.918 0.000 . 232 72 72 THR CA C 57.374 0.162 . 233 72 72 THR CB C 69.078 0.000 . 234 72 72 THR N N 109.263 0.000 . 235 73 73 LYS H H 9.337 0.000 . 236 73 73 LYS CA C 53.257 0.130 . 237 73 73 LYS CB C 30.624 0.126 . 238 73 73 LYS N N 122.326 0.000 . 239 74 74 CYS H H 8.026 0.000 . 240 74 74 CYS CA C 60.629 0.000 . 241 74 74 CYS CB C 28.845 0.033 . 242 74 74 CYS N N 117.131 0.000 . 243 75 75 VAL H H 7.967 0.000 . 244 75 75 VAL CA C 58.994 0.000 . 245 75 75 VAL CB C 30.682 0.000 . 246 75 75 VAL N N 124.404 0.000 . 247 76 76 THR H H 7.472 0.000 . 248 76 76 THR CA C 56.907 0.000 . 249 76 76 THR CB C 67.934 0.247 . 250 76 76 THR N N 115.349 0.000 . 251 77 77 ILE H H 8.025 0.000 . 252 77 77 ILE CA C 55.512 0.000 . 253 77 77 ILE CB C 36.463 0.000 . 254 77 77 ILE N N 113.123 0.000 . 255 109 79 ARG CA C 55.003 0.000 . 256 109 79 ARG CB C 27.010 0.000 . 257 110 80 SER H H 7.689 0.000 . 258 110 80 SER CA C 55.409 0.000 . 259 110 80 SER CB C 61.096 0.096 . 260 110 80 SER N N 118.170 0.000 . 261 111 81 LEU H H 8.256 0.000 . 262 111 81 LEU CA C 52.939 0.055 . 263 111 81 LEU CB C 39.046 0.031 . 264 111 81 LEU N N 125.454 0.000 . 265 112 82 ASP H H 7.785 0.000 . 266 112 82 ASP CA C 54.921 0.000 . 267 112 82 ASP CB C 35.780 0.218 . 268 112 82 ASP N N 120.396 0.000 . 269 113 83 GLY H H 121.881 0.000 . 270 113 83 GLY CA C 42.805 0.000 . 271 113 83 GLY N N 7.732 0.000 . 272 114 84 ARG H H 121.881 0.000 . 273 114 84 ARG CA C 55.687 0.000 . 274 114 84 ARG CB C 26.660 0.000 . 275 114 84 ARG N N 7.730 0.000 . 276 115 85 LEU H H 8.191 0.000 . 277 115 85 LEU CA C 56.164 0.000 . 278 115 85 LEU CB C 38.284 0.000 . 279 115 85 LEU N N 122.673 0.000 . 280 116 86 GLN H H 7.989 0.000 . 281 116 86 GLN CA C 53.927 0.051 . 282 116 86 GLN CB C 26.625 0.174 . 283 116 86 GLN N N 120.953 0.000 . 284 117 87 VAL H H 7.957 0.000 . 285 117 87 VAL CA C 59.271 0.452 . 286 117 87 VAL CB C 29.861 0.069 . 287 117 87 VAL N N 122.360 0.000 . 288 118 88 SER H H 8.197 0.000 . 289 118 88 SER CA C 55.825 0.015 . 290 118 88 SER CB C 61.683 0.149 . 291 118 88 SER N N 127.174 0.000 . 292 119 89 HIS H H 7.849 0.000 . 293 119 89 HIS CA C 57.216 0.000 . 294 119 89 HIS N N 123.810 0.000 . 295 120 90 ARG CA C 54.933 0.000 . 296 120 90 ARG CB C 26.691 0.000 . 297 121 91 LYS H H 7.702 0.000 . 298 121 91 LYS CA C 53.288 0.037 . 299 121 91 LYS CB C 30.153 0.000 . 300 121 91 LYS N N 124.256 0.000 . 301 122 92 GLY H H 7.933 0.000 . 302 122 92 GLY CA C 42.152 0.100 . 303 122 92 GLY N N 108.859 0.000 . 304 123 93 LEU H H 7.874 0.000 . 305 123 93 LEU CA C 50.396 0.000 . 306 123 93 LEU CB C 38.284 0.000 . 307 123 93 LEU N N 123.766 0.000 . 308 124 94 PRO CA C 60.488 0.000 . 309 125 95 HIS H H 8.519 0.000 . 310 125 95 HIS CA C 52.886 0.000 . 311 125 95 HIS CB C 29.495 0.000 . 312 125 95 HIS N N 121.287 0.000 . 313 126 96 VAL CA C 62.877 0.000 . 314 126 96 VAL CB C 27.528 0.000 . 315 127 97 ILE H H 7.465 0.001 . 316 127 97 ILE CA C 62.393 0.112 . 317 127 97 ILE CB C 34.166 0.075 . 318 127 97 ILE N N 119.266 0.000 . 319 128 98 TYR H H 7.582 0.000 . 320 128 98 TYR CA C 60.575 0.083 . 321 128 98 TYR CB C 33.792 0.000 . 322 128 98 TYR N N 116.734 0.000 . 323 129 99 CYS H H 7.964 0.000 . 324 129 99 CYS CA C 62.594 0.059 . 325 129 99 CYS CB C 24.680 0.210 . 326 129 99 CYS N N 119.357 0.000 . 327 130 100 ARG H H 8.553 0.000 . 328 130 100 ARG CA C 53.501 1.359 . 329 130 100 ARG CB C 27.358 0.017 . 330 130 100 ARG N N 125.735 0.000 . 331 131 101 LEU H H 6.941 0.000 . 332 131 101 LEU CA C 54.857 0.066 . 333 131 101 LEU CB C 40.257 0.064 . 334 131 101 LEU N N 115.349 0.000 . 335 132 102 TRP H H 8.982 0.000 . 336 132 102 TRP CA C 51.484 0.000 . 337 132 102 TRP CB C 29.613 0.000 . 338 132 102 TRP N N 118.912 0.000 . 339 133 103 ARG H H 9.099 0.000 . 340 133 103 ARG CA C 57.134 0.004 . 341 133 103 ARG CB C 31.950 0.195 . 342 133 103 ARG N N 119.357 0.000 . 343 134 104 TRP H H 7.994 0.000 . 344 134 104 TRP CA C 56.806 0.000 . 345 134 104 TRP CB C 27.341 0.000 . 346 134 104 TRP N N 128.299 0.000 . 347 135 105 PRO CA C 62.387 0.000 . 348 135 105 PRO CB C 29.215 0.000 . 349 136 106 ASP H H 8.302 0.000 . 350 136 106 ASP CA C 49.856 0.036 . 351 136 106 ASP CB C 37.104 0.180 . 352 136 106 ASP N N 114.310 0.000 . 353 137 107 LEU H H 7.350 0.000 . 354 137 107 LEU CA C 53.380 0.101 . 355 137 107 LEU CB C 40.607 0.103 . 356 137 107 LEU N N 122.623 0.000 . 357 138 108 HIS H H 9.586 0.000 . 358 138 108 HIS CA C 53.639 0.216 . 359 138 108 HIS CB C 27.896 0.000 . 360 138 108 HIS N N 126.779 0.000 . 361 139 109 SER H H 8.192 0.000 . 362 139 109 SER CA C 54.932 0.146 . 363 139 109 SER CB C 61.395 0.000 . 364 139 109 SER N N 117.578 0.000 . 365 140 110 HIS H H 8.079 0.000 . 366 140 110 HIS CA C 53.398 0.000 . 367 140 110 HIS CB C 29.641 0.000 . 368 140 110 HIS N N 123.485 0.000 . 369 141 111 HIS H H 7.905 0.000 . 370 141 111 HIS CA C 53.105 0.000 . 371 141 111 HIS CB C 30.153 0.000 . 372 141 111 HIS N N 123.365 0.000 . 373 143 113 LEU CA C 50.598 0.000 . 374 143 113 LEU CB C 42.360 0.000 . 375 144 114 LYS H H 8.992 0.000 . 376 144 114 LYS CA C 52.219 0.000 . 377 144 114 LYS CB C 32.930 0.033 . 378 144 114 LYS N N 123.365 0.000 . 379 145 115 ALA H H 8.842 0.000 . 380 145 115 ALA CA C 49.237 0.000 . 381 145 115 ALA CB C 18.835 0.073 . 382 145 115 ALA N N 130.045 0.000 . 383 146 116 ILE H H 7.698 0.000 . 384 146 116 ILE CA C 58.664 0.169 . 385 146 116 ILE CB C 35.231 0.000 . 386 146 116 ILE N N 115.795 0.000 . 387 147 117 GLU H H 8.622 0.000 . 388 147 117 GLU CA C 57.083 0.130 . 389 147 117 GLU CB C 26.413 0.130 . 390 147 117 GLU N N 122.771 0.000 . 391 148 118 ASN H H 7.715 0.000 . 392 148 118 ASN CA C 50.145 0.064 . 393 148 118 ASN CB C 34.291 0.032 . 394 148 118 ASN N N 111.193 0.000 . 395 149 119 CYS H H 6.862 0.000 . 396 149 119 CYS CA C 58.946 0.017 . 397 149 119 CYS CB C 25.460 0.020 . 398 149 119 CYS N N 124.107 0.000 . 399 150 120 GLU H H 6.895 0.000 . 400 150 120 GLU CA C 54.831 0.083 . 401 150 120 GLU CB C 27.989 0.045 . 402 150 120 GLU N N 133.310 0.000 . 403 151 121 TYR H H 7.866 0.000 . 404 151 121 TYR CA C 55.193 0.340 . 405 151 121 TYR CB C 36.060 0.000 . 406 151 121 TYR N N 116.537 0.000 . 407 152 122 ALA H H 6.817 0.000 . 408 152 122 ALA CA C 50.728 0.000 . 409 152 122 ALA CB C 18.107 0.000 . 410 152 122 ALA N N 129.896 0.000 . 411 153 123 PHE CA C 54.950 0.000 . 412 153 123 PHE CB C 36.147 0.000 . 413 154 124 ASN H H 7.933 0.000 . 414 154 124 ASN CA C 52.264 0.255 . 415 154 124 ASN CB C 38.283 0.000 . 416 154 124 ASN N N 122.360 0.000 . 417 155 125 LEU H H 7.705 0.000 . 418 155 125 LEU CA C 54.698 0.249 . 419 155 125 LEU CB C 36.405 0.000 . 420 155 125 LEU N N 119.579 0.000 . 421 156 126 LYS H H 7.480 0.000 . 422 156 126 LYS CA C 55.446 0.214 . 423 156 126 LYS CB C 26.096 0.000 . 424 156 126 LYS N N 123.068 0.000 . 425 157 127 LYS H H 7.334 0.000 . 426 157 127 LYS CA C 55.285 0.000 . 427 157 127 LYS CB C 25.740 0.000 . 428 157 127 LYS N N 120.248 0.000 . 429 158 128 ASP H H 7.308 0.000 . 430 158 128 ASP CA C 54.973 0.117 . 431 158 128 ASP CB C 36.815 0.000 . 432 158 128 ASP N N 119.654 0.000 . 433 159 129 GLU H H 7.551 0.000 . 434 159 129 GLU CA C 54.548 0.000 . 435 159 129 GLU CB C 27.731 0.000 . 436 159 129 GLU N N 126.928 0.000 . 437 161 131 CYS CA C 56.731 0.000 . 438 161 131 CYS CB C 27.704 0.000 . 439 162 132 VAL H H 9.183 0.000 . 440 162 132 VAL CA C 57.205 0.057 . 441 162 132 VAL CB C 28.678 0.069 . 442 162 132 VAL N N 122.641 0.000 . 443 163 133 ASN H H 8.750 0.000 . 444 163 133 ASN CA C 48.517 0.000 . 445 163 133 ASN CB C 35.709 0.000 . 446 163 133 ASN N N 123.766 0.000 . 447 164 134 PRO CA C 60.726 0.000 . 448 164 134 PRO CB C 29.176 0.000 . 449 165 135 TYR H H 7.844 0.000 . 450 165 135 TYR CA C 55.229 0.075 . 451 165 135 TYR CB C 35.489 0.000 . 452 165 135 TYR N N 119.828 0.000 . 453 166 136 HIS H H 7.950 0.000 . 454 166 136 HIS CA C 52.886 0.000 . 455 166 136 HIS CB C 26.446 0.095 . 456 166 136 HIS N N 123.810 0.000 . 457 167 137 TYR H H 7.976 0.000 . 458 167 137 TYR CA C 52.415 0.000 . 459 167 137 TYR CB C 38.303 0.037 . 460 167 137 TYR N N 126.611 0.000 . 461 168 138 GLN H H 7.989 0.000 . 462 168 138 GLN CA C 54.292 0.056 . 463 168 138 GLN CB C 27.495 0.000 . 464 168 138 GLN N N 121.235 0.000 . 465 169 139 ARG H H 8.247 0.000 . 466 169 139 ARG CA C 53.946 0.000 . 467 169 139 ARG CB C 27.216 0.000 . 468 169 139 ARG N N 122.111 0.000 . 469 170 140 VAL H H 8.056 0.000 . 470 170 140 VAL CA C 59.046 0.052 . 471 170 140 VAL CB C 30.174 0.453 . 472 170 140 VAL N N 123.204 0.000 . 473 171 141 GLU H H 8.268 0.000 . 474 171 141 GLU CA C 53.451 0.000 . 475 171 141 GLU CB C 27.354 0.033 . 476 171 141 GLU N N 124.552 0.000 . 477 172 142 THR H H 8.130 0.000 . 478 172 142 THR CA C 56.888 0.000 . 479 172 142 THR CB C 67.197 0.000 . 480 172 142 THR N N 118.912 0.000 . 481 173 143 PRO CA C 60.699 0.000 . 482 173 143 PRO CB C 29.136 0.000 . 483 178 148 SER H H 8.315 0.000 . 484 178 148 SER CA C 55.296 0.000 . 485 178 148 SER CB C 61.924 0.000 . 486 178 148 SER N N 117.873 0.000 . 487 179 149 SER H H 7.763 0.000 . 488 179 149 SER CA C 56.664 0.000 . 489 179 149 SER CB C 62.068 0.000 . 490 179 149 SER N N 123.799 0.000 . stop_ save_