data_26945 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human SMAD4 MH1 domain ; _BMRB_accession_number 26945 _BMRB_flat_file_name bmr26945.str _Entry_type original _Submission_date 2016-11-17 _Accession_date 2016-11-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Human SMAD4 MH1 domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Macias 'Maria J.' . . 2 Batet Marta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 110 "13C chemical shifts" 233 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-13 update BMRB 'update entry citation' 2017-11-06 original author 'original release' stop_ _Original_release_date 2016-11-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for genome wide recognition of 5-bp GC motifs by SMAD transcription factors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29234012 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martin-Malpartida Pau . . 2 Batet Marta . . 3 Kaczmarska Zuzanna . . 4 Freier Regina . . 5 Gomes Tiago . . 6 Aragon Eric . . 7 Zou Yilong . . 8 Wang Qiong . . 9 Xi Qiaoran . . 10 Ruiz Lidia . . 11 Vea Angela . . 12 Marquez Jose A. . 13 Massague Joan . . 14 Macias Maria J. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 8 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2070 _Page_last 2070 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human SMAD4 MH1 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SMAD4 $SMAD4 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_SMAD4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SMAD4 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; GAMGPTSNDACLSIVHSLMC HRQGGESETFAKRAIESLVK KLKEKKDELDSLITAITTNG AHPSKCVTIQRTLDGRLQVA GRKGFPHVIYARLWRWPDLH KNELKHVKYCQYAFDLKCDS VCVNPYHYERVVSPG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 6 GLY 2 7 ALA 3 8 MET 4 9 GLY 5 10 PRO 6 11 THR 7 12 SER 8 13 ASN 9 14 ASP 10 15 ALA 11 16 CYS 12 17 LEU 13 18 SER 14 19 ILE 15 20 VAL 16 21 HIS 17 22 SER 18 23 LEU 19 24 MET 20 25 CYS 21 26 HIS 22 27 ARG 23 28 GLN 24 29 GLY 25 30 GLY 26 31 GLU 27 32 SER 28 33 GLU 29 34 THR 30 35 PHE 31 36 ALA 32 37 LYS 33 38 ARG 34 39 ALA 35 40 ILE 36 41 GLU 37 42 SER 38 43 LEU 39 44 VAL 40 45 LYS 41 46 LYS 42 47 LEU 43 48 LYS 44 49 GLU 45 50 LYS 46 51 LYS 47 52 ASP 48 53 GLU 49 54 LEU 50 55 ASP 51 56 SER 52 57 LEU 53 58 ILE 54 59 THR 55 60 ALA 56 61 ILE 57 62 THR 58 63 THR 59 64 ASN 60 65 GLY 61 66 ALA 62 67 HIS 63 68 PRO 64 69 SER 65 70 LYS 66 71 CYS 67 72 VAL 68 73 THR 69 74 ILE 70 75 GLN 71 76 ARG 72 77 THR 73 78 LEU 74 79 ASP 75 80 GLY 76 81 ARG 77 82 LEU 78 83 GLN 79 84 VAL 80 85 ALA 81 86 GLY 82 87 ARG 83 88 LYS 84 89 GLY 85 90 PHE 86 91 PRO 87 92 HIS 88 93 VAL 89 94 ILE 90 95 TYR 91 96 ALA 92 97 ARG 93 98 LEU 94 99 TRP 95 100 ARG 96 101 TRP 97 102 PRO 98 103 ASP 99 104 LEU 100 105 HIS 101 106 LYS 102 107 ASN 103 108 GLU 104 109 LEU 105 110 LYS 106 111 HIS 107 112 VAL 108 113 LYS 109 114 TYR 110 115 CYS 111 116 GLN 112 117 TYR 113 118 ALA 114 119 PHE 115 120 ASP 116 121 LEU 117 122 LYS 118 123 CYS 119 124 ASP 120 125 SER 121 126 VAL 122 127 CYS 123 128 VAL 124 129 ASN 125 130 PRO 126 131 TYR 127 132 HIS 128 133 TYR 129 134 GLU 130 135 ARG 131 136 VAL 132 137 VAL 133 138 SER 134 139 PRO 135 140 GLY 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 EMBL ENST00000342988.7 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SMAD4 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 $SMAD4 '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 $SMAD4 300 uM '[U-100% 13C; U-100% 15N; U-80% 2H]' D2O 10 '% v/v' [U-2H] 'sodium phosphate' 100 mM 'natural abundance' 'sodium chloride' 80 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _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 5.5 . 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 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 HNCACB' '3D HN(CO)CACB' 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 SMAD4 _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 6 1 GLY CA C 41.419 0.2 . 2 7 2 ALA H H 8.499 0.02 . 3 7 2 ALA CA C 50.500 0.066 . 4 7 2 ALA CB C 16.989 0.2 . 5 7 2 ALA N N 124.622 0.2 . 6 8 3 MET H H 8.112 0.02 . 7 8 3 MET CA C 53.595 0.2 . 8 8 3 MET CB C 27.446 0.096 . 9 8 3 MET N N 119.521 0.2 . 10 9 4 GLY H H 8.548 0.02 . 11 9 4 GLY CA C 43.816 0.2 . 12 9 4 GLY N N 110.199 0.2 . 13 10 5 PRO CA C 61.146 0.2 . 14 10 5 PRO CB C 30.414 0.2 . 15 11 6 THR H H 8.316 0.02 . 16 11 6 THR CA C 59.562 0.2 . 17 11 6 THR CB C 68.990 0.2 . 18 11 6 THR N N 113.794 0.2 . 19 12 7 SER H H 8.503 0.02 . 20 12 7 SER CA C 56.799 0.2 . 21 12 7 SER CB C 61.394 0.2 . 22 12 7 SER N N 117.557 0.2 . 23 13 8 ASN H H 8.173 0.02 . 24 13 8 ASN CA C 51.619 0.2 . 25 13 8 ASN CB C 36.520 0.2 . 26 13 8 ASN N N 121.072 0.2 . 27 14 9 ASP H H 7.951 0.02 . 28 14 9 ASP CA C 53.121 0.036 . 29 14 9 ASP CB C 39.374 0.036 . 30 14 9 ASP N N 121.486 0.2 . 31 15 10 ALA H H 8.265 0.02 . 32 15 10 ALA CA C 51.656 0.109 . 33 15 10 ALA CB C 16.642 0.046 . 34 15 10 ALA N N 124.708 0.2 . 35 16 11 CYS H H 8.379 0.02 . 36 16 11 CYS CA C 60.081 0.2 . 37 16 11 CYS CB C 24.770 0.006 . 38 16 11 CYS N N 118.712 0.2 . 39 17 12 LEU H H 8.151 0.02 . 40 17 12 LEU CA C 55.777 0.2 . 41 17 12 LEU CB C 39.292 0.073 . 42 17 12 LEU N N 120.391 0.2 . 43 18 13 SER H H 7.674 0.02 . 44 18 13 SER CA C 58.914 0.2 . 45 18 13 SER CB C 61.330 0.137 . 46 18 13 SER N N 115.903 0.2 . 47 19 14 ILE H H 7.682 0.02 . 48 19 14 ILE CA C 63.449 0.2 . 49 19 14 ILE CB C 36.220 0.2 . 50 19 14 ILE N N 124.433 0.2 . 51 20 15 VAL CA C 63.449 0.2 . 52 20 15 VAL CB C 29.827 0.2 . 53 21 16 HIS H H 9.489 0.02 . 54 21 16 HIS CA C 57.309 0.2 . 55 21 16 HIS CB C 26.141 0.2 . 56 21 16 HIS N N 117.784 0.2 . 57 25 20 CYS H H 8.080 0.02 . 58 25 20 CYS CA C 55.740 0.2 . 59 25 20 CYS CB C 30.174 0.2 . 60 25 20 CYS N N 118.613 0.2 . 61 26 21 HIS H H 7.489 0.02 . 62 26 21 HIS CA C 60.030 0.2 . 63 26 21 HIS CB C 24.448 0.2 . 64 26 21 HIS N N 116.902 0.2 . 65 27 22 ARG H H 7.151 0.02 . 66 27 22 ARG CA C 53.585 0.369 . 67 27 22 ARG CB C 27.625 0.069 . 68 27 22 ARG N N 115.644 0.2 . 69 28 23 GLN H H 8.240 0.02 . 70 28 23 GLN CA C 53.881 0.2 . 71 28 23 GLN CB C 27.183 0.2 . 72 28 23 GLN N N 122.078 0.2 . 73 29 24 GLY H H 8.340 0.02 . 74 29 24 GLY CA C 43.158 0.2 . 75 29 24 GLY N N 111.362 0.2 . 76 30 25 GLY H H 8.184 0.02 . 77 30 25 GLY CA C 43.627 0.2 . 78 30 25 GLY N N 109.675 0.2 . 79 31 26 GLU H H 7.608 0.02 . 80 31 26 GLU CA C 52.459 0.2 . 81 31 26 GLU CB C 29.685 0.2 . 82 31 26 GLU N N 119.342 0.2 . 83 32 27 SER H H 8.796 0.02 . 84 32 27 SER CA C 55.614 0.063 . 85 32 27 SER CB C 62.490 0.2 . 86 32 27 SER N N 118.660 0.2 . 87 33 28 GLU H H 8.875 0.02 . 88 33 28 GLU CA C 58.200 0.2 . 89 33 28 GLU CB C 27.760 0.094 . 90 33 28 GLU N N 125.082 0.2 . 91 34 29 THR H H 7.868 0.02 . 92 34 29 THR CA C 63.594 0.031 . 93 34 29 THR CB C 66.843 0.126 . 94 34 29 THR N N 112.854 0.2 . 95 35 30 PHE H H 7.712 0.02 . 96 35 30 PHE CA C 59.571 0.2 . 97 35 30 PHE CB C 37.318 0.063 . 98 35 30 PHE N N 123.330 0.2 . 99 36 31 ALA H H 8.155 0.02 . 100 36 31 ALA CA C 53.438 0.095 . 101 36 31 ALA CB C 16.721 0.032 . 102 36 31 ALA N N 120.327 0.2 . 103 37 32 LYS H H 8.227 0.02 . 104 37 32 LYS CA C 58.516 0.126 . 105 37 32 LYS CB C 30.430 0.075 . 106 37 32 LYS N N 117.798 0.2 . 107 38 33 ARG H H 7.597 0.02 . 108 38 33 ARG CA C 56.591 0.158 . 109 38 33 ARG CB C 28.423 0.063 . 110 38 33 ARG N N 118.399 0.2 . 111 39 34 ALA H H 8.689 0.02 . 112 39 34 ALA CA C 52.743 0.031 . 113 39 34 ALA CB C 14.764 0.031 . 114 39 34 ALA N N 123.326 0.2 . 115 40 35 ILE H H 8.685 0.02 . 116 40 35 ILE CA C 64.729 0.032 . 117 40 35 ILE CB C 35.110 0.063 . 118 40 35 ILE N N 124.084 0.2 . 119 41 36 GLU H H 8.932 0.02 . 120 41 36 GLU CA C 58.390 0.2 . 121 41 36 GLU CB C 27.445 0.031 . 122 41 36 GLU N N 121.893 0.2 . 123 42 37 SER H H 7.639 0.02 . 124 42 37 SER CA C 58.674 0.410 . 125 42 37 SER CB C 61.324 0.031 . 126 42 37 SER N N 111.578 0.2 . 127 43 38 LEU H H 7.012 0.02 . 128 43 38 LEU CA C 55.929 0.2 . 129 43 38 LEU CB C 39.000 0.2 . 130 43 38 LEU N N 121.383 0.2 . 131 44 39 VAL H H 8.446 0.02 . 132 44 39 VAL CA C 65.464 0.2 . 133 44 39 VAL CB C 29.495 0.2 . 134 44 39 VAL N N 118.346 0.2 . 135 45 40 LYS H H 7.945 0.02 . 136 45 40 LYS CA C 57.885 0.2 . 137 45 40 LYS CB C 30.253 0.2 . 138 45 40 LYS N N 118.294 0.2 . 139 46 41 LYS H H 7.426 0.02 . 140 46 41 LYS CA C 56.686 0.2 . 141 46 41 LYS CB C 30.189 0.2 . 142 46 41 LYS N N 119.035 0.2 . 143 47 42 LEU H H 7.701 0.02 . 144 47 42 LEU CA C 52.586 0.2 . 145 47 42 LEU CB C 41.230 0.2 . 146 47 42 LEU N N 119.547 0.2 . 147 48 43 LYS H H 7.314 0.02 . 148 48 43 LYS CA C 57.507 0.226 . 149 48 43 LYS CB C 30.429 0.2 . 150 48 43 LYS N N 121.137 0.2 . 151 49 44 GLU H H 7.974 0.02 . 152 49 44 GLU CA C 53.954 0.2 . 153 49 44 GLU CB C 27.270 0.2 . 154 49 44 GLU N N 115.047 0.2 . 155 50 45 LYS H H 8.592 0.02 . 156 50 45 LYS CA C 53.370 0.2 . 157 50 45 LYS CB C 27.110 0.2 . 158 50 45 LYS N N 119.860 0.2 . 159 51 46 LYS H H 7.550 0.02 . 160 51 46 LYS CA C 54.027 0.2 . 161 51 46 LYS CB C 27.329 0.2 . 162 51 46 LYS N N 122.641 0.2 . 163 52 47 ASP H H 8.274 0.02 . 164 52 47 ASP CB C 37.176 0.2 . 165 52 47 ASP N N 120.211 0.2 . 166 54 49 LEU CA C 56.142 0.2 . 167 54 49 LEU CB C 39.438 0.2 . 168 55 50 ASP H H 8.225 0.02 . 169 55 50 ASP CA C 55.631 0.2 . 170 55 50 ASP CB C 39.000 0.2 . 171 55 50 ASP N N 119.431 0.2 . 172 56 51 SER H H 7.617 0.02 . 173 56 51 SER CA C 60.345 0.063 . 174 56 51 SER N N 117.794 0.2 . 175 57 52 LEU H H 7.862 0.02 . 176 57 52 LEU CA C 55.992 0.2 . 177 57 52 LEU CB C 38.832 0.2 . 178 57 52 LEU N N 121.797 0.2 . 179 58 53 ILE H H 8.197 0.02 . 180 58 53 ILE CA C 63.626 0.2 . 181 58 53 ILE CB C 36.404 0.031 . 182 58 53 ILE N N 117.691 0.2 . 183 59 54 THR H H 8.460 0.02 . 184 59 54 THR CA C 64.698 0.063 . 185 59 54 THR CB C 67.159 0.2 . 186 59 54 THR N N 120.827 0.2 . 187 60 55 ALA H H 8.464 0.02 . 188 60 55 ALA CA C 53.910 0.063 . 189 60 55 ALA CB C 15.932 0.063 . 190 60 55 ALA N N 126.961 0.2 . 191 61 56 ILE H H 7.975 0.02 . 192 61 56 ILE CA C 60.282 0.2 . 193 61 56 ILE CB C 33.533 0.2 . 194 61 56 ILE N N 113.373 0.2 . 195 62 57 THR H H 8.078 0.02 . 196 62 57 THR CA C 62.900 0.220 . 197 62 57 THR CB C 67.159 0.2 . 198 62 57 THR N N 109.675 0.2 . 199 63 58 THR H H 7.061 0.02 . 200 63 58 THR CA C 59.304 0.031 . 201 63 58 THR CB C 68.168 0.063 . 202 63 58 THR N N 108.832 0.2 . 203 64 59 ASN H H 7.591 0.02 . 204 64 59 ASN CA C 51.828 0.063 . 205 64 59 ASN CB C 34.952 0.158 . 206 64 59 ASN N N 122.623 0.2 . 207 65 60 GLY H H 8.320 0.02 . 208 65 60 GLY CA C 43.343 0.094 . 209 66 61 ALA H H 7.221 0.02 . 210 66 61 ALA CA C 52.597 0.201 . 211 66 61 ALA CB C 16.485 0.112 . 212 66 61 ALA N N 122.666 0.2 . 213 67 62 HIS H H 7.466 0.02 . 214 67 62 HIS CA C 49.846 0.2 . 215 67 62 HIS CB C 27.463 0.2 . 216 67 62 HIS N N 114.800 0.2 . 217 68 63 PRO CA C 59.462 0.2 . 218 68 63 PRO CB C 31.180 0.2 . 219 69 64 SER H H 8.078 0.02 . 220 69 64 SER CA C 54.163 0.2 . 221 69 64 SER CB C 62.490 0.2 . 222 69 64 SER N N 120.896 0.2 . 223 70 65 LYS H H 7.972 0.02 . 224 70 65 LYS CA C 53.572 0.2 . 225 70 65 LYS CB C 31.414 0.2 . 226 70 65 LYS N N 122.636 0.2 . 227 71 66 CYS H H 8.080 0.02 . 228 71 66 CYS CA C 61.324 0.031 . 229 71 66 CYS CB C 32.896 0.158 . 230 71 66 CYS N N 118.595 0.2 . 231 72 67 VAL H H 7.974 0.02 . 232 72 67 VAL CA C 59.021 0.189 . 233 72 67 VAL CB C 32.208 0.189 . 234 72 67 VAL N N 124.336 0.2 . 235 73 68 THR H H 8.965 0.02 . 236 73 68 THR CA C 57.854 0.095 . 237 73 68 THR CB C 70.376 0.2 . 238 73 68 THR N N 117.751 0.2 . 239 74 69 ILE H H 8.017 0.02 . 240 74 69 ILE CA C 57.191 0.063 . 241 74 69 ILE CB C 39.716 0.2 . 242 74 69 ILE N N 112.951 0.2 . 243 75 70 GLN H H 8.461 0.02 . 244 75 70 GLN CA C 55.299 0.315 . 245 75 70 GLN CB C 27.224 0.2 . 246 75 70 GLN N N 122.378 0.2 . 247 76 71 ARG H H 8.228 0.02 . 248 76 71 ARG CA C 54.509 0.031 . 249 76 71 ARG CB C 29.400 0.031 . 250 76 71 ARG N N 125.945 0.2 . 251 77 72 THR H H 8.046 0.02 . 252 77 72 THR CA C 58.390 0.2 . 253 77 72 THR CB C 68.799 0.2 . 254 77 72 THR N N 117.829 0.2 . 255 78 73 LEU H H 8.456 0.02 . 256 78 73 LEU CA C 56.288 0.2 . 257 78 73 LEU CB C 39.558 0.031 . 258 78 73 LEU N N 121.675 0.2 . 259 79 74 ASP H H 7.973 0.02 . 260 79 74 ASP CA C 51.042 0.034 . 261 79 74 ASP CB C 38.927 0.031 . 262 79 74 ASP N N 115.644 0.2 . 263 80 75 GLY H H 7.637 0.02 . 264 80 75 GLY CA C 43.816 0.2 . 265 80 75 GLY N N 110.665 0.2 . 266 81 76 ARG H H 7.876 0.02 . 267 81 76 ARG CA C 53.753 0.031 . 268 81 76 ARG CB C 29.590 0.095 . 269 81 76 ARG N N 118.294 0.2 . 270 82 77 LEU H H 8.920 0.02 . 271 82 77 LEU CA C 51.765 0.063 . 272 82 77 LEU CB C 43.564 0.2 . 273 82 77 LEU N N 124.187 0.2 . 274 83 78 GLN H H 8.292 0.02 . 275 83 78 GLN CA C 52.681 0.032 . 276 83 78 GLN CB C 27.571 0.095 . 277 83 78 GLN N N 125.169 0.2 . 278 84 79 VAL H H 8.711 0.02 . 279 84 79 VAL CA C 59.021 0.063 . 280 84 79 VAL CB C 32.082 0.063 . 281 84 79 VAL N N 127.065 0.2 . 282 85 80 ALA H H 8.942 0.02 . 283 85 80 ALA CA C 50.977 0.158 . 284 85 80 ALA CB C 16.531 0.031 . 285 85 80 ALA N N 129.752 0.2 . 286 86 81 GLY H H 8.375 0.02 . 287 86 81 GLY CA C 43.438 0.2 . 288 86 81 GLY N N 105.134 0.2 . 289 87 82 ARG H H 8.099 0.02 . 290 87 82 ARG CA C 52.522 0.2 . 291 87 82 ARG CB C 30.820 0.2 . 292 87 82 ARG N N 122.550 0.2 . 293 88 83 LYS H H 8.342 0.02 . 294 88 83 LYS CA C 52.964 0.2 . 295 88 83 LYS CB C 33.028 0.2 . 296 88 83 LYS N N 122.078 0.2 . 297 89 84 GLY H H 8.100 0.02 . 298 89 84 GLY CA C 42.807 0.2 . 299 89 84 GLY N N 109.920 0.2 . 300 90 85 PHE H H 9.128 0.02 . 301 90 85 PHE CA C 54.731 0.2 . 302 90 85 PHE CB C 36.183 0.2 . 303 90 85 PHE N N 122.973 0.2 . 304 93 88 VAL CA C 63.750 0.2 . 305 93 88 VAL CB C 29.663 0.2 . 306 94 89 ILE H H 7.713 0.02 . 307 94 89 ILE CA C 63.218 0.2 . 308 94 89 ILE CB C 36.009 0.2 . 309 94 89 ILE N N 119.665 0.2 . 310 95 90 TYR H H 7.309 0.02 . 311 95 90 TYR CA C 61.686 0.2 . 312 95 90 TYR CB C 35.134 0.146 . 313 95 90 TYR N N 115.265 0.2 . 314 96 91 ALA H H 7.837 0.02 . 315 96 91 ALA CA C 53.532 0.2 . 316 96 91 ALA CB C 15.742 0.2 . 317 96 91 ALA N N 123.882 0.2 . 318 97 92 ARG H H 8.562 0.02 . 319 97 92 ARG CA C 55.551 0.2 . 320 97 92 ARG CB C 28.991 0.0 . 321 97 92 ARG N N 124.084 0.2 . 322 98 93 LEU H H 7.035 0.02 . 323 98 93 LEU CA C 55.128 0.2 . 324 98 93 LEU CB C 40.323 0.0 . 325 98 93 LEU N N 116.746 0.2 . 326 99 94 TRP H H 7.157 0.02 . 327 99 94 TRP CA C 58.607 0.028 . 328 99 94 TRP CB C 28.624 0.2 . 329 99 94 TRP N N 111.113 0.2 . 330 100 95 ARG H H 7.937 0.02 . 331 100 95 ARG CA C 56.626 0.129 . 332 100 95 ARG CB C 30.945 0.065 . 333 100 95 ARG N N 117.023 0.2 . 334 101 96 TRP H H 7.737 0.02 . 335 101 96 TRP CA C 52.775 0.2 . 336 101 96 TRP CB C 28.549 0.2 . 337 101 96 TRP N N 118.580 0.2 . 338 102 97 PRO CA C 62.427 0.2 . 339 102 97 PRO CB C 29.937 0.2 . 340 103 98 ASP H H 8.257 0.02 . 341 103 98 ASP CA C 50.599 0.094 . 342 103 98 ASP CB C 37.886 0.2 . 343 103 98 ASP N N 115.610 0.2 . 344 104 99 LEU H H 7.115 0.02 . 345 104 99 LEU CA C 53.910 0.2 . 346 104 99 LEU CB C 41.862 0.2 . 347 104 99 LEU N N 121.497 0.2 . 348 105 100 HIS H H 8.425 0.02 . 349 105 100 HIS CA C 52.543 0.2 . 350 105 100 HIS CB C 29.152 0.2 . 351 105 100 HIS N N 124.553 0.2 . 352 108 103 GLU CA C 53.662 0.2 . 353 108 103 GLU CB C 28.076 0.347 . 354 109 104 LEU H H 7.239 0.02 . 355 109 104 LEU CA C 52.130 0.146 . 356 109 104 LEU CB C 42.574 0.2 . 357 109 104 LEU N N 117.344 0.2 . 358 110 105 LYS H H 8.955 0.02 . 359 110 105 LYS CA C 52.568 0.2 . 360 110 105 LYS CB C 32.946 0.2 . 361 110 105 LYS N N 123.719 0.2 . 362 114 109 TYR CA C 53.406 0.2 . 363 114 109 TYR CB C 34.984 0.2 . 364 115 110 CYS H H 6.891 0.02 . 365 115 110 CYS CA C 59.431 0.032 . 366 115 110 CYS CB C 27.044 0.2 . 367 115 110 CYS N N 127.385 0.2 . 368 116 111 GLN H H 6.886 0.02 . 369 116 111 GLN CA C 54.794 0.2 . 370 116 111 GLN CB C 31.398 0.2 . 371 116 111 GLN N N 130.304 0.2 . 372 117 112 TYR H H 7.617 0.02 . 373 117 112 TYR CA C 54.478 0.2 . 374 117 112 TYR CB C 36.877 0.2 . 375 117 112 TYR N N 116.519 0.2 . 376 118 113 ALA H H 6.650 0.02 . 377 118 113 ALA CA C 50.813 0.2 . 378 118 113 ALA CB C 19.101 0.045 . 379 118 113 ALA N N 128.228 0.2 . 380 119 114 PHE H H 8.273 0.02 . 381 119 114 PHE CA C 54.100 0.2 . 382 119 114 PHE CB C 36.520 0.2 . 383 119 114 PHE N N 123.209 0.2 . 384 120 115 ASP H H 8.268 0.02 . 385 120 115 ASP CA C 51.474 0.2 . 386 120 115 ASP CB C 36.681 0.057 . 387 120 115 ASP N N 120.211 0.2 . 388 121 116 LEU H H 7.847 0.02 . 389 121 116 LEU CA C 55.777 0.2 . 390 121 116 LEU CB C 39.292 0.2 . 391 121 116 LEU N N 121.107 0.2 . 392 122 117 LYS CA C 55.326 0.2 . 393 122 117 LYS CB C 27.603 0.2 . 394 123 118 CYS H H 7.937 0.02 . 395 123 118 CYS CA C 54.753 0.104 . 396 123 118 CYS CB C 25.765 0.075 . 397 123 118 CYS N N 118.822 0.2 . 398 124 119 ASP H H 8.646 0.02 . 399 124 119 ASP CA C 55.015 0.160 . 400 124 119 ASP CB C 38.355 0.028 . 401 124 119 ASP N N 121.027 0.2 . 402 125 120 SER H H 7.231 0.02 . 403 125 120 SER CA C 55.069 0.285 . 404 125 120 SER CB C 63.377 0.107 . 405 125 120 SER N N 114.151 0.2 . 406 126 121 VAL H H 9.257 0.02 . 407 126 121 VAL CA C 57.993 0.2 . 408 126 121 VAL CB C 33.177 0.071 . 409 126 121 VAL N N 120.898 0.2 . 410 127 122 CYS H H 8.022 0.02 . 411 127 122 CYS CA C 56.924 0.2 . 412 127 122 CYS CB C 29.722 0.250 . 413 127 122 CYS N N 128.624 0.2 . 414 128 123 VAL H H 9.479 0.02 . 415 128 123 VAL CA C 57.743 0.035 . 416 128 123 VAL CB C 29.469 0.2 . 417 128 123 VAL N N 122.973 0.2 . 418 129 124 ASN H H 8.674 0.02 . 419 129 124 ASN CA C 48.794 0.2 . 420 129 124 ASN CB C 36.457 0.2 . 421 129 124 ASN N N 125.221 0.2 . 422 132 127 HIS CA C 52.712 0.2 . 423 132 127 HIS CB C 27.401 0.2 . 424 133 128 TYR H H 7.191 0.02 . 425 133 128 TYR CA C 54.731 0.2 . 426 133 128 TYR CB C 41.639 0.095 . 427 133 128 TYR N N 116.244 0.2 . 428 134 129 GLU H H 9.044 0.02 . 429 134 129 GLU CA C 52.239 0.031 . 430 134 129 GLU CB C 31.420 0.031 . 431 134 129 GLU N N 118.497 0.2 . 432 135 130 ARG H H 7.889 0.02 . 433 135 130 ARG CA C 52.922 0.147 . 434 135 130 ARG CB C 27.721 0.2 . 435 135 130 ARG N N 123.655 0.2 . 436 136 131 VAL H H 8.545 0.02 . 437 136 131 VAL CA C 59.402 0.090 . 438 136 131 VAL CB C 30.730 0.2 . 439 136 131 VAL N N 127.547 0.2 . 440 137 132 VAL H H 8.019 0.02 . 441 137 132 VAL CA C 59.883 0.036 . 442 137 132 VAL CB C 31.030 0.2 . 443 137 132 VAL N N 125.049 0.2 . 444 138 133 SER H H 8.340 0.02 . 445 138 133 SER CA C 54.071 0.2 . 446 138 133 SER CB C 61.487 0.2 . 447 138 133 SER N N 122.455 0.2 . 448 139 134 PRO CA C 61.273 0.2 . 449 139 134 PRO CB C 29.968 0.2 . 450 140 135 GLY H H 7.793 0.02 . 451 140 135 GLY CA C 43.802 0.2 . 452 140 135 GLY N N 115.989 0.2 . stop_ save_