data_34437 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the BRK domain of the SWI/SNF chromatin remodelling complex subunit BRG1 reveals a potential role in protein-protein interactions ; _BMRB_accession_number 34437 _BMRB_flat_file_name bmr34437.str _Entry_type original _Submission_date 2019-09-27 _Accession_date 2019-09-27 _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 Allen M. D. . 2 Bycoft M. . . 3 Zinzalla G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 282 "13C chemical shifts" 172 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-17 original BMRB . stop_ _Original_release_date 2019-11-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the BRK domain of the SWI/SNF chromatin remodeling complex subunit BRG1 reveals a potential role in protein-protein interactions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31909846 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Allen M. D. . 2 Bycoft M. . . 3 Zinzalla G. . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Transcription activator BRG1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5287.906 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; SQMSDLPVKVIHVESGKILT GTDAPKAGQLEAWLEMNPGY EVAPRSDSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 610 SER 2 611 GLN 3 612 MET 4 613 SER 5 614 ASP 6 615 LEU 7 616 PRO 8 617 VAL 9 618 LYS 10 619 VAL 11 620 ILE 12 621 HIS 13 622 VAL 14 623 GLU 15 624 SER 16 625 GLY 17 626 LYS 18 627 ILE 19 628 LEU 20 629 THR 21 630 GLY 22 631 THR 23 632 ASP 24 633 ALA 25 634 PRO 26 635 LYS 27 636 ALA 28 637 GLY 29 638 GLN 30 639 LEU 31 640 GLU 32 641 ALA 33 642 TRP 34 643 LEU 35 644 GLU 36 645 MET 37 646 ASN 38 647 PRO 39 648 GLY 40 649 TYR 41 650 GLU 42 651 VAL 43 652 ALA 44 653 PRO 45 654 ARG 46 655 SER 47 656 ASP 48 657 SER 49 658 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens SMARCA4 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . C41 plasmid HLTV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 13C; U-99% 15N] BRG1 BRK domain, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2 mM unlabelled BRG1 BRK domain, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-10% 13C] BRG1 BRK domain, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-10% 13C]' 'potassium phosphate' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Azara _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details 'All homonuclear experiments' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details 'All heteronuclear experiments' save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_2 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 140 . mM pH 6.5 0.05 pH pressure 1 0.01 atm temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbons' ppm 0.0 external indirect . . . 0.251449537 DSS H 1 'methyl protons' ppm 0.0 external indirect . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.0 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' '2D DQF-COSY' '3D HNCACB' '3D CBCA(CO)NH' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HBHA(CO)NH' '3D HNCACO' '3D HNCO' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 610 1 SER H H 8.419 0.01 1 2 610 1 SER HA H 4.428 0.01 1 3 610 1 SER HB2 H 3.819 0.01 2 4 610 1 SER HB3 H 3.819 0.01 2 5 610 1 SER C C 174.940 0.10 1 6 610 1 SER CA C 58.850 0.10 1 7 610 1 SER CB C 64.460 0.10 1 8 610 1 SER N N 115.910 0.10 1 9 611 2 GLN H H 8.569 0.01 1 10 611 2 GLN HA H 4.320 0.01 1 11 611 2 GLN HB2 H 1.959 0.01 2 12 611 2 GLN HB3 H 2.089 0.01 2 13 611 2 GLN HG2 H 2.326 0.01 2 14 611 2 GLN HG3 H 2.326 0.01 2 15 611 2 GLN HE21 H 6.815 0.01 1 16 611 2 GLN HE22 H 7.496 0.01 1 17 611 2 GLN C C 176.700 0.10 1 18 611 2 GLN CA C 56.640 0.10 1 19 611 2 GLN CB C 29.720 0.10 1 20 611 2 GLN CG C 32.430 0.10 1 21 611 2 GLN N N 122.150 0.10 1 22 611 2 GLN NE2 N 112.570 0.10 1 23 612 3 MET H H 8.435 0.01 1 24 612 3 MET HA H 4.374 0.01 1 25 612 3 MET HB2 H 2.061 0.01 2 26 612 3 MET HB3 H 1.972 0.01 2 27 612 3 MET HG2 H 2.497 0.01 2 28 612 3 MET HG3 H 2.585 0.01 2 29 612 3 MET HE H 2.065 0.01 1 30 612 3 MET C C 177.100 0.10 1 31 612 3 MET CA C 56.500 0.10 1 32 612 3 MET CB C 32.940 0.10 1 33 612 3 MET CE C 15.730 0.10 1 34 612 3 MET N N 121.380 0.10 1 35 613 4 SER H H 8.187 0.01 1 36 613 4 SER HA H 4.264 0.01 1 37 613 4 SER HB2 H 3.780 0.01 2 38 613 4 SER HB3 H 3.835 0.01 2 39 613 4 SER C C 174.510 0.10 1 40 613 4 SER CA C 59.630 0.10 1 41 613 4 SER CB C 64.220 0.10 1 42 613 4 SER N N 115.480 0.10 1 43 614 5 ASP H H 8.209 0.01 1 44 614 5 ASP HA H 4.669 0.01 1 45 614 5 ASP HB2 H 2.520 0.01 2 46 614 5 ASP HB3 H 2.684 0.01 2 47 614 5 ASP C C 175.490 0.10 1 48 614 5 ASP CA C 54.470 0.10 1 49 614 5 ASP CB C 41.770 0.10 1 50 614 5 ASP N N 122.010 0.10 1 51 615 6 LEU H H 7.641 0.01 1 52 615 6 LEU HA H 4.499 0.01 1 53 615 6 LEU HB2 H 1.481 0.01 1 54 615 6 LEU HB3 H 1.567 0.01 1 55 615 6 LEU HG H 1.632 0.01 1 56 615 6 LEU HD1 H 0.897 0.01 2 57 615 6 LEU HD2 H 0.846 0.01 2 58 615 6 LEU C C 174.930 0.10 1 59 615 6 LEU CA C 53.510 0.10 1 60 615 6 LEU CB C 42.900 0.10 1 61 615 6 LEU CD1 C 23.330 0.10 1 62 615 6 LEU CD2 C 21.560 0.10 1 63 615 6 LEU N N 122.510 0.10 1 64 616 7 PRO HA H 4.376 0.01 1 65 616 7 PRO HB2 H 1.608 0.01 2 66 616 7 PRO HB3 H 2.156 0.01 2 67 616 7 PRO HG2 H 1.812 0.01 2 68 616 7 PRO HG3 H 1.934 0.01 2 69 616 7 PRO HD2 H 3.824 0.01 2 70 616 7 PRO HD3 H 3.531 0.01 2 71 616 7 PRO C C 174.540 0.10 1 72 616 7 PRO CA C 63.020 0.10 1 73 616 7 PRO CB C 32.740 0.10 1 74 617 8 VAL H H 8.445 0.01 1 75 617 8 VAL HA H 3.933 0.01 1 76 617 8 VAL HB H 1.717 0.01 1 77 617 8 VAL HG1 H 0.808 0.01 2 78 617 8 VAL HG2 H 0.807 0.01 2 79 617 8 VAL C C 173.960 0.10 1 80 617 8 VAL CA C 62.060 0.10 1 81 617 8 VAL CB C 33.640 0.10 1 82 617 8 VAL CG1 C 19.840 0.10 2 83 617 8 VAL CG2 C 20.120 0.10 2 84 617 8 VAL N N 124.250 0.10 1 85 618 9 LYS H H 7.981 0.01 1 86 618 9 LYS HA H 4.447 0.01 1 87 618 9 LYS HB2 H 1.571 0.01 2 88 618 9 LYS HB3 H 1.687 0.01 2 89 618 9 LYS HG2 H 1.166 0.01 2 90 618 9 LYS HG3 H 1.475 0.01 2 91 618 9 LYS HD2 H 1.584 0.01 2 92 618 9 LYS HD3 H 1.584 0.01 2 93 618 9 LYS HE2 H 2.816 0.01 2 94 618 9 LYS HE3 H 2.866 0.01 2 95 618 9 LYS C C 176.990 0.10 1 96 618 9 LYS CA C 57.500 0.10 1 97 618 9 LYS CB C 33.730 0.10 1 98 618 9 LYS CE C 38.500 0.10 1 99 618 9 LYS N N 124.060 0.10 1 100 619 10 VAL H H 7.939 0.01 1 101 619 10 VAL HA H 5.120 0.01 1 102 619 10 VAL HB H 2.122 0.01 1 103 619 10 VAL HG1 H 0.683 0.01 2 104 619 10 VAL HG2 H 0.667 0.01 2 105 619 10 VAL C C 173.450 0.10 1 106 619 10 VAL CA C 59.530 0.10 1 107 619 10 VAL CB C 36.480 0.10 1 108 619 10 VAL CG1 C 19.930 0.10 1 109 619 10 VAL CG2 C 18.110 0.10 1 110 619 10 VAL N N 117.000 0.10 1 111 620 11 ILE H H 9.499 0.01 1 112 620 11 ILE HA H 5.165 0.01 1 113 620 11 ILE HB H 1.457 0.01 1 114 620 11 ILE HG12 H 1.296 0.01 2 115 620 11 ILE HG13 H 1.296 0.01 2 116 620 11 ILE HG2 H 0.779 0.01 1 117 620 11 ILE HD1 H 0.780 0.01 1 118 620 11 ILE C C 174.020 0.10 1 119 620 11 ILE CA C 58.780 0.10 1 120 620 11 ILE CB C 43.720 0.10 1 121 620 11 ILE CG2 C 16.410 0.10 1 122 620 11 ILE CD1 C 11.770 0.10 1 123 620 11 ILE N N 120.080 0.10 1 124 621 12 HIS H H 9.119 0.01 1 125 621 12 HIS HA H 3.971 0.01 1 126 621 12 HIS HB2 H 2.394 0.01 1 127 621 12 HIS HB3 H 3.028 0.01 1 128 621 12 HIS HD2 H 6.105 0.01 1 129 621 12 HIS HE1 H 7.763 0.01 1 130 621 12 HIS C C 175.840 0.10 1 131 621 12 HIS CA C 56.310 0.10 1 132 621 12 HIS CB C 30.490 0.10 1 133 621 12 HIS N N 129.290 0.10 1 134 622 13 VAL H H 7.715 0.01 1 135 622 13 VAL HA H 3.239 0.01 1 136 622 13 VAL HB H 1.744 0.01 1 137 622 13 VAL HG1 H 0.738 0.01 2 138 622 13 VAL HG2 H 0.802 0.01 2 139 622 13 VAL CB C 31.630 0.10 1 140 622 13 VAL CG1 C 19.230 0.10 1 141 622 13 VAL CG2 C 18.870 0.10 1 142 622 13 VAL N N 127.960 0.10 1 143 623 14 GLU H H 8.500 0.01 1 144 623 14 GLU HB2 H 1.785 0.01 2 145 623 14 GLU HB3 H 1.785 0.01 2 146 623 14 GLU HG2 H 2.168 0.01 2 147 623 14 GLU HG3 H 2.060 0.01 2 148 623 14 GLU C C 177.450 0.10 1 149 623 14 GLU CA C 59.680 0.10 1 150 623 14 GLU CB C 30.400 0.10 1 151 624 15 SER H H 7.775 0.01 1 152 624 15 SER HA H 4.523 0.01 1 153 624 15 SER HB2 H 3.942 0.01 2 154 624 15 SER HB3 H 3.942 0.01 2 155 624 15 SER C C 176.670 0.10 1 156 624 15 SER CA C 59.570 0.10 1 157 624 15 SER CB C 65.450 0.10 1 158 624 15 SER N N 111.320 0.10 1 159 625 16 GLY H H 8.692 0.01 1 160 625 16 GLY HA2 H 4.133 0.01 2 161 625 16 GLY HA3 H 3.608 0.01 2 162 625 16 GLY C C 173.640 0.10 1 163 625 16 GLY CA C 46.060 0.10 1 164 625 16 GLY N N 113.930 0.10 1 165 626 17 LYS H H 7.710 0.01 1 166 626 17 LYS HA H 4.159 0.01 1 167 626 17 LYS HB2 H 1.740 0.01 2 168 626 17 LYS HB3 H 1.740 0.01 2 169 626 17 LYS HG2 H 1.410 0.01 2 170 626 17 LYS HG3 H 1.307 0.01 2 171 626 17 LYS HD2 H 1.637 0.01 2 172 626 17 LYS HD3 H 1.637 0.01 2 173 626 17 LYS HE2 H 2.925 0.01 2 174 626 17 LYS HE3 H 2.925 0.01 2 175 626 17 LYS C C 175.360 0.10 1 176 626 17 LYS CA C 57.710 0.10 1 177 626 17 LYS CB C 34.040 0.10 1 178 626 17 LYS CE C 38.790 0.10 1 179 626 17 LYS N N 121.010 0.10 1 180 627 18 ILE H H 8.358 0.01 1 181 627 18 ILE HA H 4.923 0.01 1 182 627 18 ILE HB H 1.676 0.01 1 183 627 18 ILE HG12 H 1.602 0.01 2 184 627 18 ILE HG13 H 1.602 0.01 2 185 627 18 ILE HG2 H 0.779 0.01 1 186 627 18 ILE HD1 H 0.820 0.01 1 187 627 18 ILE C C 176.910 0.10 1 188 627 18 ILE CA C 60.520 0.10 1 189 627 18 ILE CB C 40.590 0.10 1 190 627 18 ILE CG2 C 14.670 0.10 1 191 627 18 ILE CD1 C 12.570 0.10 1 192 627 18 ILE N N 124.880 0.10 1 193 628 19 LEU H H 8.793 0.01 1 194 628 19 LEU HA H 4.784 0.01 1 195 628 19 LEU HB2 H 1.077 0.01 1 196 628 19 LEU HB3 H 1.597 0.01 1 197 628 19 LEU HG H 1.601 0.01 1 198 628 19 LEU HD1 H 0.615 0.01 2 199 628 19 LEU HD2 H 0.815 0.01 2 200 628 19 LEU C C 175.620 0.10 1 201 628 19 LEU CA C 54.650 0.10 1 202 628 19 LEU CB C 43.050 0.10 1 203 628 19 LEU CD1 C 21.520 0.10 2 204 628 19 LEU CD2 C 23.980 0.10 2 205 628 19 LEU N N 127.600 0.10 1 206 629 20 THR H H 8.313 0.01 1 207 629 20 THR HA H 4.508 0.01 1 208 629 20 THR HB H 4.105 0.01 1 209 629 20 THR HG2 H 1.082 0.01 1 210 629 20 THR C C 174.800 0.10 1 211 629 20 THR CA C 59.760 0.10 1 212 629 20 THR CB C 72.230 0.10 1 213 629 20 THR CG2 C 19.590 0.10 1 214 629 20 THR N N 112.020 0.10 1 215 630 21 GLY H H 8.495 0.01 1 216 630 21 GLY HA2 H 3.907 0.01 2 217 630 21 GLY HA3 H 3.705 0.01 2 218 630 21 GLY C C 176.470 0.10 1 219 630 21 GLY CA C 46.530 0.10 1 220 630 21 GLY N N 109.190 0.10 1 221 631 22 THR H H 8.507 0.01 1 222 631 22 THR HA H 3.995 0.01 1 223 631 22 THR HB H 4.276 0.01 1 224 631 22 THR HG2 H 1.211 0.01 1 225 631 22 THR C C 175.290 0.10 1 226 631 22 THR CA C 64.490 0.10 1 227 631 22 THR CB C 69.150 0.10 1 228 631 22 THR CG2 C 20.210 0.10 1 229 631 22 THR N N 116.170 0.10 1 230 632 23 ASP H H 7.848 0.01 1 231 632 23 ASP HA H 4.529 0.01 1 232 632 23 ASP HB2 H 2.722 0.01 2 233 632 23 ASP HB3 H 2.722 0.01 2 234 632 23 ASP C C 175.110 0.10 1 235 632 23 ASP CA C 55.280 0.10 1 236 632 23 ASP CB C 42.180 0.10 1 237 632 23 ASP N N 118.350 0.10 1 238 633 24 ALA H H 6.979 0.01 1 239 633 24 ALA HA H 3.787 0.01 1 240 633 24 ALA HB H 0.990 0.01 1 241 633 24 ALA C C 174.370 0.10 1 242 633 24 ALA CA C 49.800 0.10 1 243 633 24 ALA CB C 18.330 0.10 1 244 633 24 ALA N N 122.700 0.10 1 245 634 25 PRO HA H 3.839 0.01 1 246 634 25 PRO HB2 H 1.226 0.01 2 247 634 25 PRO HB3 H 0.931 0.01 2 248 634 25 PRO HG2 H 1.478 0.01 2 249 634 25 PRO HG3 H 1.348 0.01 2 250 634 25 PRO HD2 H 3.056 0.01 2 251 634 25 PRO HD3 H 3.056 0.01 2 252 634 25 PRO C C 175.630 0.10 1 253 634 25 PRO CA C 61.960 0.10 1 254 634 25 PRO CB C 31.390 0.10 1 255 635 26 LYS H H 7.879 0.01 1 256 635 26 LYS HA H 4.259 0.01 1 257 635 26 LYS HB2 H 1.496 0.01 2 258 635 26 LYS HB3 H 1.842 0.01 2 259 635 26 LYS HG2 H 1.227 0.01 2 260 635 26 LYS HG3 H 1.378 0.01 2 261 635 26 LYS HD2 H 1.529 0.01 2 262 635 26 LYS HD3 H 1.457 0.01 2 263 635 26 LYS HE2 H 2.897 0.01 2 264 635 26 LYS HE3 H 2.897 0.01 2 265 635 26 LYS C C 179.040 0.10 1 266 635 26 LYS CA C 55.390 0.10 1 267 635 26 LYS CB C 33.660 0.10 1 268 635 26 LYS CE C 38.960 0.10 1 269 635 26 LYS N N 117.450 0.10 1 270 636 27 ALA H H 8.683 0.01 1 271 636 27 ALA HA H 3.786 0.01 1 272 636 27 ALA HB H 1.376 0.01 1 273 636 27 ALA C C 180.960 0.10 1 274 636 27 ALA CA C 56.310 0.10 1 275 636 27 ALA CB C 18.820 0.10 1 276 636 27 ALA N N 123.830 0.10 1 277 637 28 GLY H H 9.052 0.01 1 278 637 28 GLY HA2 H 3.856 0.01 2 279 637 28 GLY HA3 H 3.948 0.01 2 280 637 28 GLY C C 174.700 0.10 1 281 637 28 GLY CA C 46.670 0.10 1 282 637 28 GLY N N 104.760 0.10 1 283 638 29 GLN H H 7.562 0.01 1 284 638 29 GLN HA H 4.736 0.01 1 285 638 29 GLN HB2 H 1.961 0.01 2 286 638 29 GLN HB3 H 1.961 0.01 2 287 638 29 GLN HG2 H 2.281 0.01 2 288 638 29 GLN HG3 H 2.376 0.01 2 289 638 29 GLN HE21 H 6.858 0.01 1 290 638 29 GLN HE22 H 7.553 0.01 1 291 638 29 GLN C C 176.300 0.10 1 292 638 29 GLN CA C 54.970 0.10 1 293 638 29 GLN CB C 30.590 0.10 1 294 638 29 GLN CG C 32.610 0.10 1 295 638 29 GLN N N 117.060 0.10 1 296 638 29 GLN NE2 N 112.090 0.10 1 297 639 30 LEU H H 7.207 0.01 1 298 639 30 LEU HA H 3.801 0.01 1 299 639 30 LEU HB2 H 1.833 0.01 1 300 639 30 LEU HB3 H 1.472 0.01 1 301 639 30 LEU HG H 1.545 0.01 1 302 639 30 LEU HD1 H 0.691 0.01 2 303 639 30 LEU HD2 H 0.880 0.01 2 304 639 30 LEU C C 177.220 0.10 1 305 639 30 LEU CA C 59.700 0.10 1 306 639 30 LEU CB C 43.690 0.10 1 307 639 30 LEU CD1 C 21.520 0.10 1 308 639 30 LEU CD2 C 23.980 0.10 1 309 639 30 LEU N N 121.700 0.10 1 310 640 31 GLU H H 8.648 0.01 1 311 640 31 GLU HA H 3.919 0.01 1 312 640 31 GLU HB2 H 1.996 0.01 2 313 640 31 GLU HB3 H 1.996 0.01 2 314 640 31 GLU HG2 H 2.286 0.01 2 315 640 31 GLU HG3 H 2.286 0.01 2 316 640 31 GLU C C 179.680 0.10 1 317 640 31 GLU CA C 61.100 0.10 1 318 640 31 GLU CB C 29.390 0.10 1 319 640 31 GLU N N 117.020 0.10 1 320 641 32 ALA H H 8.157 0.01 1 321 641 32 ALA HA H 4.144 0.01 1 322 641 32 ALA HB H 1.411 0.01 1 323 641 32 ALA C C 180.240 0.10 1 324 641 32 ALA CA C 54.900 0.10 1 325 641 32 ALA CB C 18.750 0.10 1 326 641 32 ALA N N 121.990 0.10 1 327 642 33 TRP H H 8.689 0.01 1 328 642 33 TRP HA H 3.920 0.01 1 329 642 33 TRP HB2 H 3.329 0.01 1 330 642 33 TRP HB3 H 3.223 0.01 1 331 642 33 TRP HD1 H 7.124 0.01 1 332 642 33 TRP HE1 H 9.892 0.01 1 333 642 33 TRP HE3 H 7.018 0.01 1 334 642 33 TRP HZ2 H 6.803 0.01 1 335 642 33 TRP HZ3 H 7.006 0.01 1 336 642 33 TRP HH2 H 6.392 0.01 1 337 642 33 TRP C C 180.830 0.10 1 338 642 33 TRP CA C 63.360 0.10 1 339 642 33 TRP CB C 30.220 0.10 1 340 642 33 TRP N N 120.680 0.10 1 341 643 34 LEU H H 9.117 0.01 1 342 643 34 LEU HA H 3.981 0.01 1 343 643 34 LEU HB2 H 2.018 0.01 2 344 643 34 LEU HB3 H 1.581 0.01 2 345 643 34 LEU HG H 2.118 0.01 1 346 643 34 LEU HD1 H 0.930 0.01 2 347 643 34 LEU HD2 H 1.028 0.01 2 348 643 34 LEU C C 179.930 0.10 1 349 643 34 LEU CA C 58.630 0.10 1 350 643 34 LEU CB C 41.940 0.10 1 351 643 34 LEU CD1 C 24.310 0.10 1 352 643 34 LEU CD2 C 20.780 0.10 1 353 643 34 LEU N N 120.180 0.10 1 354 644 35 GLU H H 7.411 0.01 1 355 644 35 GLU HA H 3.937 0.01 1 356 644 35 GLU HB2 H 2.102 0.01 2 357 644 35 GLU HB3 H 2.032 0.01 2 358 644 35 GLU HG2 H 2.199 0.01 2 359 644 35 GLU HG3 H 2.371 0.01 2 360 644 35 GLU C C 178.260 0.10 1 361 644 35 GLU CA C 59.550 0.10 1 362 644 35 GLU CB C 30.110 0.10 1 363 644 35 GLU N N 117.690 0.10 1 364 645 36 MET H H 7.139 0.01 1 365 645 36 MET HA H 4.275 0.01 1 366 645 36 MET HB2 H 1.931 0.01 2 367 645 36 MET HB3 H 1.772 0.01 2 368 645 36 MET HG2 H 2.580 0.01 2 369 645 36 MET HG3 H 2.478 0.01 2 370 645 36 MET HE H 1.987 0.01 1 371 645 36 MET C C 175.230 0.10 1 372 645 36 MET CA C 55.990 0.10 1 373 645 36 MET CB C 34.150 0.10 1 374 645 36 MET CE C 15.470 0.10 1 375 645 36 MET N N 114.360 0.10 1 376 646 37 ASN H H 7.162 0.01 1 377 646 37 ASN HA H 4.795 0.01 1 378 646 37 ASN HB2 H 1.203 0.01 1 379 646 37 ASN HB3 H 1.475 0.01 1 380 646 37 ASN HD21 H 5.982 0.01 1 381 646 37 ASN HD22 H 6.086 0.01 1 382 646 37 ASN C C 170.120 0.10 1 383 646 37 ASN CA C 51.580 0.10 1 384 646 37 ASN CB C 39.950 0.10 1 385 646 37 ASN N N 119.050 0.10 1 386 646 37 ASN ND2 N 114.970 0.10 1 387 647 38 PRO HA H 4.588 0.01 1 388 647 38 PRO HB2 H 2.302 0.01 2 389 647 38 PRO HB3 H 2.302 0.01 2 390 647 38 PRO HG2 H 1.924 0.01 2 391 647 38 PRO HG3 H 1.924 0.01 2 392 647 38 PRO HD2 H 3.567 0.01 2 393 647 38 PRO HD3 H 3.263 0.01 2 394 647 38 PRO C C 178.080 0.10 1 395 647 38 PRO CA C 64.070 0.10 1 396 647 38 PRO CB C 32.500 0.10 1 397 648 39 GLY H H 8.785 0.01 1 398 648 39 GLY HA2 H 3.972 0.01 2 399 648 39 GLY HA3 H 3.637 0.01 2 400 648 39 GLY C C 173.980 0.10 1 401 648 39 GLY CA C 45.490 0.10 1 402 648 39 GLY N N 108.790 0.10 1 403 649 40 TYR H H 8.004 0.01 1 404 649 40 TYR HA H 5.640 0.01 1 405 649 40 TYR HB2 H 2.816 0.01 1 406 649 40 TYR HB3 H 3.200 0.01 1 407 649 40 TYR HD1 H 7.006 0.01 3 408 649 40 TYR HD2 H 7.006 0.01 3 409 649 40 TYR HE1 H 6.770 0.01 3 410 649 40 TYR HE2 H 6.770 0.01 3 411 649 40 TYR C C 175.800 0.10 1 412 649 40 TYR CA C 57.830 0.10 1 413 649 40 TYR CB C 43.130 0.10 1 414 649 40 TYR N N 118.520 0.10 1 415 650 41 GLU H H 8.999 0.01 1 416 650 41 GLU HA H 4.733 0.01 1 417 650 41 GLU HB2 H 1.733 0.01 2 418 650 41 GLU HB3 H 2.008 0.01 2 419 650 41 GLU HG2 H 2.105 0.01 2 420 650 41 GLU HG3 H 2.202 0.01 2 421 650 41 GLU C C 175.630 0.10 1 422 650 41 GLU CA C 54.390 0.10 1 423 650 41 GLU CB C 34.570 0.10 1 424 650 41 GLU N N 117.900 0.10 1 425 651 42 VAL H H 8.823 0.01 1 426 651 42 VAL HA H 4.014 0.01 1 427 651 42 VAL HB H 1.960 0.01 1 428 651 42 VAL HG1 H 0.979 0.01 2 429 651 42 VAL HG2 H 1.032 0.01 2 430 651 42 VAL C C 176.310 0.10 1 431 651 42 VAL CA C 64.960 0.10 1 432 651 42 VAL CB C 32.570 0.10 1 433 651 42 VAL CG1 C 19.900 0.10 1 434 651 42 VAL CG2 C 21.220 0.10 1 435 651 42 VAL N N 121.230 0.10 1 436 652 43 ALA H H 8.290 0.01 1 437 652 43 ALA HA H 4.383 0.01 1 438 652 43 ALA HB H 1.164 0.01 1 439 652 43 ALA C C 175.160 0.10 1 440 652 43 ALA CA C 51.000 0.10 1 441 652 43 ALA CB C 18.280 0.10 1 442 652 43 ALA N N 130.580 0.10 1 443 653 44 PRO HA H 4.378 0.01 1 444 653 44 PRO HB2 H 1.829 0.01 2 445 653 44 PRO HB3 H 2.260 0.01 2 446 653 44 PRO HG2 H 1.978 0.01 2 447 653 44 PRO HG3 H 1.978 0.01 2 448 653 44 PRO HD2 H 3.783 0.01 2 449 653 44 PRO HD3 H 3.506 0.01 2 450 653 44 PRO C C 176.940 0.10 1 451 653 44 PRO CA C 63.510 0.10 1 452 653 44 PRO CB C 32.580 0.10 1 453 654 45 ARG H H 8.488 0.01 1 454 654 45 ARG HA H 4.273 0.01 1 455 654 45 ARG HB2 H 1.814 0.01 2 456 654 45 ARG HB3 H 1.734 0.01 2 457 654 45 ARG HG2 H 1.648 0.01 2 458 654 45 ARG HG3 H 1.613 0.01 2 459 654 45 ARG HD2 H 3.165 0.01 2 460 654 45 ARG HD3 H 3.165 0.01 2 461 654 45 ARG HE H 7.327 0.01 1 462 654 45 ARG C C 176.740 0.10 1 463 654 45 ARG CA C 56.640 0.10 1 464 654 45 ARG CB C 31.440 0.10 1 465 654 45 ARG CG C 25.790 0.10 1 466 654 45 ARG CD C 41.800 0.10 1 467 654 45 ARG N N 122.090 0.10 1 468 654 45 ARG NE N 84.340 0.10 1 469 655 46 SER H H 8.508 0.01 1 470 655 46 SER HA H 4.466 0.01 1 471 655 46 SER HB2 H 3.776 0.01 2 472 655 46 SER HB3 H 3.863 0.01 2 473 655 46 SER C C 174.540 0.10 1 474 655 46 SER CA C 58.380 0.10 1 475 655 46 SER CB C 64.560 0.10 1 476 655 46 SER N N 117.750 0.10 1 477 656 47 ASP H H 8.451 0.01 1 478 656 47 ASP HA H 4.597 0.01 1 479 656 47 ASP HB2 H 2.624 0.01 2 480 656 47 ASP HB3 H 2.669 0.01 2 481 656 47 ASP C C 176.350 0.10 1 482 656 47 ASP CA C 54.990 0.10 1 483 656 47 ASP CB C 41.570 0.10 1 484 656 47 ASP N N 122.150 0.10 1 485 657 48 SER H H 8.123 0.01 1 486 657 48 SER HA H 4.427 0.01 1 487 657 48 SER HB2 H 3.780 0.01 2 488 657 48 SER HB3 H 3.826 0.01 2 489 657 48 SER C C 173.790 0.10 1 490 657 48 SER CA C 58.780 0.10 1 491 657 48 SER CB C 64.660 0.10 1 492 657 48 SER N N 114.890 0.10 1 493 658 49 GLU H H 7.887 0.01 1 494 658 49 GLU HA H 4.080 0.01 1 495 658 49 GLU HB2 H 1.847 0.01 2 496 658 49 GLU HB3 H 1.992 0.01 2 497 658 49 GLU HG2 H 2.153 0.01 2 498 658 49 GLU HG3 H 2.153 0.01 2 499 658 49 GLU C C 181.320 0.10 1 500 658 49 GLU CA C 58.510 0.10 1 501 658 49 GLU CB C 31.590 0.10 1 502 658 49 GLU N N 127.410 0.10 1 stop_ save_