data_28048 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for BRG1 ATBD ; _BMRB_accession_number 28048 _BMRB_flat_file_name bmr28048.str _Entry_type original _Submission_date 2019-11-25 _Accession_date 2019-11-25 _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 Sanchez Julio C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 234 "13C chemical shifts" 272 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-14 update BMRB 'update entry citation' 2020-01-10 original author 'original release' stop_ _Original_release_date 2019-11-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The molecular basis of specific DNA binding by the BRG1 AT-hook and bromodomain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32376391 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sanchez Julio C. . 2 Zhang Liyang . . 3 Evoli Stefania . . 4 Schnicker Nicholas J. . 5 Nunez-Hernandez Maria . . 6 Yu Liping . . 7 Wereszczynski Jeff . . 8 Pufall Miles A. . 9 Musselman Catherine A. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta Gene Regul. Mech.' _Journal_name_full 'Biochimica et biophysica acta. Gene regulatory mechanisms' _Journal_volume . _Journal_issue . _Journal_ISSN 1876-4320 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 194566 _Page_last 194566 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BRG1 ATBD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ATBD $BRG1_ATBD 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_BRG1_ATBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BRG1_ATBD _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; GPLGSDDESKKQKKRGRPPA EKLSPNPPNLTKKMKKIVDA VIKYKDSSSGRQLSEVFIQL PSRKELPEYYELIRKPVDFK KIKERIRNHKYRSLNDLEKD VMLLCQNAQTFNLEGSLIYE DSIVLQSVFTSVRQKIEKED D ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1429 GLY 2 1430 PRO 3 1431 LEU 4 1432 GLY 5 1433 SER 6 1434 ASP 7 1435 ASP 8 1436 GLU 9 1437 SER 10 1438 LYS 11 1439 LYS 12 1440 GLN 13 1441 LYS 14 1442 LYS 15 1443 ARG 16 1444 GLY 17 1445 ARG 18 1446 PRO 19 1447 PRO 20 1448 ALA 21 1449 GLU 22 1450 LYS 23 1451 LEU 24 1452 SER 25 1453 PRO 26 1454 ASN 27 1455 PRO 28 1456 PRO 29 1457 ASN 30 1458 LEU 31 1459 THR 32 1460 LYS 33 1461 LYS 34 1462 MET 35 1463 LYS 36 1464 LYS 37 1465 ILE 38 1466 VAL 39 1467 ASP 40 1468 ALA 41 1469 VAL 42 1470 ILE 43 1471 LYS 44 1472 TYR 45 1473 LYS 46 1474 ASP 47 1475 SER 48 1476 SER 49 1477 SER 50 1478 GLY 51 1479 ARG 52 1480 GLN 53 1481 LEU 54 1482 SER 55 1483 GLU 56 1484 VAL 57 1485 PHE 58 1486 ILE 59 1487 GLN 60 1488 LEU 61 1489 PRO 62 1490 SER 63 1491 ARG 64 1492 LYS 65 1493 GLU 66 1494 LEU 67 1495 PRO 68 1496 GLU 69 1497 TYR 70 1498 TYR 71 1499 GLU 72 1500 LEU 73 1501 ILE 74 1502 ARG 75 1503 LYS 76 1504 PRO 77 1505 VAL 78 1506 ASP 79 1507 PHE 80 1508 LYS 81 1509 LYS 82 1510 ILE 83 1511 LYS 84 1512 GLU 85 1513 ARG 86 1514 ILE 87 1515 ARG 88 1516 ASN 89 1517 HIS 90 1518 LYS 91 1519 TYR 92 1520 ARG 93 1521 SER 94 1522 LEU 95 1523 ASN 96 1524 ASP 97 1525 LEU 98 1526 GLU 99 1527 LYS 100 1528 ASP 101 1529 VAL 102 1530 MET 103 1531 LEU 104 1532 LEU 105 1533 CYS 106 1534 GLN 107 1535 ASN 108 1536 ALA 109 1537 GLN 110 1538 THR 111 1539 PHE 112 1540 ASN 113 1541 LEU 114 1542 GLU 115 1543 GLY 116 1544 SER 117 1545 LEU 118 1546 ILE 119 1547 TYR 120 1548 GLU 121 1549 ASP 122 1550 SER 123 1551 ILE 124 1552 VAL 125 1553 LEU 126 1554 GLN 127 1555 SER 128 1556 VAL 129 1557 PHE 130 1558 THR 131 1559 SER 132 1560 VAL 133 1561 ARG 134 1562 GLN 135 1563 LYS 136 1564 ILE 137 1565 GLU 138 1566 LYS 139 1567 GLU 140 1568 ASP 141 1569 ASP 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 $BRG1_ATBD 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 $BRG1_ATBD 'recombinant technology' . Escherichia coli . pGEX 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 $BRG1_ATBD 600 uM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM 'natural abundance' KCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . 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 water C 13 protons ppm 0 internal direct . . . 1.0 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 0 internal direct . . . 1.0 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' 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 ATBD _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 1431 3 LEU H H 8.553 0.004 1 2 1431 3 LEU CA C 55.455 0.007 1 3 1431 3 LEU CB C 42.245 0.050 1 4 1431 3 LEU N N 122.290 0.161 1 5 1432 4 GLY H H 8.457 0.004 1 6 1432 4 GLY CA C 45.337 0.014 1 7 1432 4 GLY N N 110.243 0.028 1 8 1433 5 SER H H 8.229 0.005 1 9 1433 5 SER N N 115.512 0.107 1 10 1434 6 ASP H H 8.494 0.020 1 11 1434 6 ASP CA C 54.863 0.277 1 12 1434 6 ASP CB C 41.194 0.011 1 13 1434 6 ASP N N 122.219 0.212 1 14 1435 7 ASP H H 8.218 0.001 1 15 1435 7 ASP CA C 55.088 0.046 1 16 1435 7 ASP CB C 41.223 0.020 1 17 1435 7 ASP N N 120.441 0.001 1 18 1436 8 GLU H H 8.478 0.001 1 19 1436 8 GLU HA H 4.095 0.000 1 20 1436 8 GLU HB2 H 1.983 0.000 1 21 1436 8 GLU HG2 H 2.212 0.000 1 22 1436 8 GLU CA C 58.029 0.025 1 23 1436 8 GLU CB C 29.760 0.064 1 24 1436 8 GLU CG C 36.303 0.000 1 25 1436 8 GLU N N 121.875 0.005 1 26 1437 9 SER H H 8.296 0.057 1 27 1437 9 SER HA H 4.227 0.002 1 28 1437 9 SER HB2 H 3.855 0.000 1 29 1437 9 SER CA C 60.153 0.076 1 30 1437 9 SER CB C 63.226 0.058 1 31 1437 9 SER N N 115.778 0.013 1 32 1438 10 LYS H H 7.934 0.013 1 33 1438 10 LYS HA H 4.179 0.002 1 34 1438 10 LYS HB2 H 1.843 0.002 1 35 1438 10 LYS HG2 H 1.360 0.005 2 36 1438 10 LYS HG3 H 1.378 0.000 2 37 1438 10 LYS HD2 H 1.665 0.000 2 38 1438 10 LYS HD3 H 1.620 0.005 2 39 1438 10 LYS HE2 H 2.885 0.001 2 40 1438 10 LYS HE3 H 2.931 0.001 2 41 1438 10 LYS CA C 57.116 0.019 1 42 1438 10 LYS CB C 32.543 0.012 1 43 1438 10 LYS CG C 25.145 0.000 1 44 1438 10 LYS CD C 29.115 0.024 1 45 1438 10 LYS CE C 42.064 0.000 1 46 1438 10 LYS N N 121.553 0.100 1 47 1439 11 LYS H H 7.874 0.006 1 48 1439 11 LYS HA H 4.152 0.000 1 49 1439 11 LYS HB2 H 1.827 0.000 2 50 1439 11 LYS HB3 H 1.786 0.000 2 51 1439 11 LYS HG2 H 1.352 0.000 2 52 1439 11 LYS HG3 H 1.332 0.007 2 53 1439 11 LYS HD2 H 1.610 0.000 2 54 1439 11 LYS HD3 H 1.561 0.001 2 55 1439 11 LYS HE2 H 2.847 0.000 2 56 1439 11 LYS HE3 H 2.878 0.000 2 57 1439 11 LYS CA C 57.040 0.071 1 58 1439 11 LYS CB C 32.836 0.028 1 59 1439 11 LYS CG C 25.031 0.000 1 60 1439 11 LYS CD C 29.241 0.000 1 61 1439 11 LYS CE C 41.930 0.000 1 62 1439 11 LYS N N 120.199 0.101 1 63 1440 12 GLN H H 8.156 0.015 1 64 1440 12 GLN HA H 4.187 0.003 1 65 1440 12 GLN HB2 H 1.976 0.001 1 66 1440 12 GLN HG2 H 2.314 0.000 1 67 1440 12 GLN CA C 56.180 0.139 1 68 1440 12 GLN CB C 29.169 0.128 1 69 1440 12 GLN CG C 33.707 0.000 1 70 1440 12 GLN N N 120.216 0.072 1 71 1441 13 LYS H H 8.231 0.007 1 72 1441 13 LYS HA H 4.192 0.000 1 73 1441 13 LYS HB2 H 1.791 0.000 2 74 1441 13 LYS HB3 H 1.840 0.000 2 75 1441 13 LYS HG2 H 1.382 0.000 2 76 1441 13 LYS HG3 H 1.390 0.000 2 77 1441 13 LYS HD2 H 1.639 0.000 2 78 1441 13 LYS HD3 H 1.664 0.000 2 79 1441 13 LYS HE2 H 2.898 0.000 2 80 1441 13 LYS HE3 H 2.941 0.000 2 81 1441 13 LYS CA C 56.573 0.023 1 82 1441 13 LYS CB C 32.932 0.037 1 83 1441 13 LYS CG C 24.954 0.000 1 84 1441 13 LYS CD C 29.149 0.000 1 85 1441 13 LYS CE C 42.001 0.000 1 86 1441 13 LYS N N 122.361 0.001 1 87 1442 14 LYS H H 8.267 0.009 1 88 1442 14 LYS HA H 4.211 0.000 1 89 1442 14 LYS HG2 H 1.349 0.000 2 90 1442 14 LYS HG3 H 1.370 0.000 2 91 1442 14 LYS HD2 H 1.687 0.000 2 92 1442 14 LYS HD3 H 1.652 0.000 2 93 1442 14 LYS HE2 H 2.899 0.000 2 94 1442 14 LYS HE3 H 2.934 0.000 2 95 1442 14 LYS CA C 56.520 0.060 1 96 1442 14 LYS CB C 32.921 0.007 1 97 1442 14 LYS CG C 24.829 0.000 1 98 1442 14 LYS CD C 29.200 0.000 1 99 1442 14 LYS CE C 41.996 0.000 1 100 1442 14 LYS N N 122.445 0.037 1 101 1443 15 ARG H H 8.364 0.019 1 102 1443 15 ARG HA H 4.256 0.004 1 103 1443 15 ARG HB2 H 1.744 0.008 1 104 1443 15 ARG HG2 H 1.603 0.002 1 105 1443 15 ARG HD2 H 3.124 0.000 1 106 1443 15 ARG CA C 56.400 0.000 1 107 1443 15 ARG CB C 30.916 0.018 1 108 1443 15 ARG CG C 26.939 0.000 1 109 1443 15 ARG CD C 43.110 0.000 1 110 1443 15 ARG N N 122.402 0.159 1 111 1445 17 ARG H H 8.226 0.004 1 112 1445 17 ARG HA H 4.561 0.003 1 113 1445 17 ARG HB2 H 1.761 0.000 1 114 1445 17 ARG HG2 H 1.619 0.000 1 115 1445 17 ARG HD2 H 3.112 0.009 1 116 1445 17 ARG CA C 53.903 0.000 1 117 1445 17 ARG CB C 30.262 0.018 1 118 1445 17 ARG CG C 26.920 0.000 1 119 1445 17 ARG CD C 43.150 0.000 1 120 1445 17 ARG N N 121.722 0.014 1 121 1448 20 ALA H H 8.341 0.010 1 122 1448 20 ALA CA C 52.536 0.058 1 123 1448 20 ALA CB C 19.415 0.115 1 124 1448 20 ALA N N 123.835 0.205 1 125 1449 21 GLU H H 8.336 0.015 1 126 1449 21 GLU CA C 56.605 0.045 1 127 1449 21 GLU CB C 30.509 0.008 1 128 1449 21 GLU N N 120.822 0.205 1 129 1450 22 LYS H H 8.306 0.002 1 130 1450 22 LYS HA H 4.242 0.001 1 131 1450 22 LYS HB2 H 1.822 0.000 1 132 1450 22 LYS HG2 H 1.345 0.000 1 133 1450 22 LYS HD2 H 1.641 0.000 1 134 1450 22 LYS HE2 H 2.922 0.000 1 135 1450 22 LYS CA C 56.150 0.103 1 136 1450 22 LYS CB C 33.090 0.015 1 137 1450 22 LYS CG C 24.752 0.000 1 138 1450 22 LYS CD C 29.093 0.000 1 139 1450 22 LYS CE C 41.950 0.000 1 140 1450 22 LYS N N 122.910 0.007 1 141 1451 23 LEU H H 8.293 0.022 1 142 1451 23 LEU HA H 4.337 0.002 1 143 1451 23 LEU HB2 H 1.534 0.000 1 144 1451 23 LEU HG H 1.539 0.000 1 145 1451 23 LEU HD1 H 0.820 0.000 1 146 1451 23 LEU CA C 54.479 0.067 1 147 1451 23 LEU CB C 42.574 0.025 1 148 1451 23 LEU CG C 26.770 0.000 1 149 1451 23 LEU CD1 C 24.619 0.000 1 150 1451 23 LEU N N 124.205 0.136 1 151 1452 24 SER H H 8.405 0.009 1 152 1452 24 SER HA H 4.524 0.001 1 153 1452 24 SER HB2 H 3.769 0.001 1 154 1452 24 SER CA C 56.397 0.003 1 155 1452 24 SER CB C 62.866 0.005 1 156 1452 24 SER N N 118.725 0.012 1 157 1454 26 ASN H H 7.165 0.003 1 158 1454 26 ASN N N 120.361 0.030 1 159 1458 30 LEU H H 7.609 0.004 1 160 1458 30 LEU HA H 3.964 0.000 1 161 1458 30 LEU HB2 H 1.569 0.000 1 162 1458 30 LEU HD1 H 0.843 0.001 1 163 1458 30 LEU CA C 57.871 0.007 1 164 1458 30 LEU CB C 41.396 0.052 1 165 1458 30 LEU CD1 C 23.001 0.000 1 166 1458 30 LEU N N 122.566 0.053 1 167 1459 31 THR H H 7.674 0.007 1 168 1459 31 THR CA C 57.659 0.000 1 169 1459 31 THR N N 116.971 0.008 1 170 1461 33 LYS H H 8.158 0.003 1 171 1461 33 LYS HA H 3.872 0.001 1 172 1461 33 LYS HB2 H 1.858 0.000 1 173 1461 33 LYS HG2 H 1.310 0.000 1 174 1461 33 LYS HD2 H 1.642 0.001 1 175 1461 33 LYS HE2 H 2.906 0.000 1 176 1461 33 LYS CA C 60.183 0.062 1 177 1461 33 LYS CB C 32.505 0.020 1 178 1461 33 LYS CG C 25.105 0.000 1 179 1461 33 LYS CD C 29.601 0.000 1 180 1461 33 LYS CE C 41.939 0.000 1 181 1461 33 LYS N N 119.181 0.103 1 182 1462 34 MET H H 7.706 0.009 1 183 1462 34 MET CA C 60.912 0.112 1 184 1462 34 MET CB C 33.653 0.003 1 185 1462 34 MET N N 118.865 0.080 1 186 1463 35 LYS H H 8.314 0.022 1 187 1463 35 LYS CA C 60.623 0.399 1 188 1463 35 LYS CB C 33.237 0.583 1 189 1463 35 LYS N N 116.167 0.192 1 190 1464 36 LYS H H 8.227 0.001 1 191 1464 36 LYS HA H 3.988 0.001 1 192 1464 36 LYS HB2 H 1.826 0.000 1 193 1464 36 LYS HG2 H 1.324 0.001 1 194 1464 36 LYS HD2 H 1.606 0.001 1 195 1464 36 LYS HE2 H 2.816 0.000 1 196 1464 36 LYS CA C 60.019 0.023 1 197 1464 36 LYS CB C 33.259 0.032 1 198 1464 36 LYS CG C 26.193 0.000 1 199 1464 36 LYS CD C 30.339 0.000 1 200 1464 36 LYS CE C 41.793 0.000 1 201 1464 36 LYS N N 118.860 0.053 1 202 1465 37 ILE H H 8.145 0.009 1 203 1465 37 ILE CA C 64.797 0.000 1 204 1465 37 ILE CB C 38.471 0.026 1 205 1465 37 ILE N N 118.861 0.013 1 206 1466 38 VAL H H 7.990 0.003 1 207 1466 38 VAL CA C 67.839 0.018 1 208 1466 38 VAL CB C 31.349 0.018 1 209 1466 38 VAL N N 117.328 0.136 1 210 1467 39 ASP H H 8.583 0.004 1 211 1467 39 ASP CA C 57.783 0.009 1 212 1467 39 ASP CB C 40.769 0.020 1 213 1467 39 ASP N N 119.873 0.048 1 214 1468 40 ALA H H 7.531 0.003 1 215 1468 40 ALA HA H 3.982 0.000 1 216 1468 40 ALA HB H 1.453 0.002 1 217 1468 40 ALA CA C 54.839 0.096 1 218 1468 40 ALA CB C 18.767 0.015 1 219 1468 40 ALA N N 119.966 0.024 1 220 1469 41 VAL H H 7.843 0.006 1 221 1469 41 VAL CA C 66.163 0.000 1 222 1469 41 VAL CB C 31.707 0.000 1 223 1469 41 VAL N N 118.016 0.012 1 224 1472 44 TYR H H 7.055 0.007 1 225 1472 44 TYR CA C 61.087 0.004 1 226 1472 44 TYR CB C 38.337 0.091 1 227 1472 44 TYR N N 120.717 0.026 1 228 1473 45 LYS H H 7.350 0.007 1 229 1473 45 LYS CA C 53.341 0.070 1 230 1473 45 LYS CB C 35.667 0.006 1 231 1473 45 LYS N N 126.537 0.020 1 232 1474 46 ASP H H 8.241 0.020 1 233 1474 46 ASP CA C 54.370 0.000 1 234 1474 46 ASP CB C 42.962 0.000 1 235 1474 46 ASP N N 121.301 0.123 1 236 1476 48 SER H H 8.401 0.015 1 237 1476 48 SER CA C 60.566 0.040 1 238 1476 48 SER CB C 63.242 0.009 1 239 1476 48 SER N N 116.093 0.206 1 240 1477 49 SER H H 8.373 0.008 1 241 1477 49 SER CA C 58.777 0.014 1 242 1477 49 SER CB C 66.001 0.070 1 243 1477 49 SER N N 114.378 0.015 1 244 1478 50 GLY H H 8.188 0.001 1 245 1478 50 GLY CA C 45.875 0.012 1 246 1478 50 GLY N N 112.593 0.012 1 247 1479 51 ARG H H 7.699 0.002 1 248 1479 51 ARG CA C 57.140 0.000 1 249 1479 51 ARG CB C 32.086 0.000 1 250 1479 51 ARG N N 120.170 0.016 1 251 1486 58 ILE H H 7.522 0.004 1 252 1486 58 ILE CA C 64.964 0.012 1 253 1486 58 ILE CB C 36.647 0.084 1 254 1486 58 ILE N N 121.862 0.000 1 255 1487 59 GLN H H 8.170 0.009 1 256 1487 59 GLN CA C 53.723 0.000 1 257 1487 59 GLN CB C 32.005 0.000 1 258 1487 59 GLN N N 116.046 0.010 1 259 1490 62 SER H H 8.919 0.003 1 260 1490 62 SER HA H 4.387 0.001 1 261 1490 62 SER HB2 H 3.809 0.001 1 262 1490 62 SER CA C 57.825 0.000 1 263 1490 62 SER CB C 64.799 0.001 1 264 1490 62 SER N N 118.446 0.023 1 265 1492 64 LYS H H 7.623 0.001 1 266 1492 64 LYS HA H 3.968 0.000 1 267 1492 64 LYS HG2 H 1.323 0.000 1 268 1492 64 LYS HD2 H 1.605 0.000 1 269 1492 64 LYS HE2 H 2.847 0.000 1 270 1492 64 LYS CA C 57.977 0.040 1 271 1492 64 LYS CB C 32.737 0.005 1 272 1492 64 LYS CG C 25.013 0.000 1 273 1492 64 LYS CD C 28.776 0.000 1 274 1492 64 LYS CE C 41.877 0.000 1 275 1492 64 LYS N N 115.314 0.007 1 276 1493 65 GLU H H 7.340 0.018 1 277 1493 65 GLU CA C 58.753 1.008 1 278 1493 65 GLU CB C 30.923 0.067 1 279 1493 65 GLU N N 118.074 0.096 1 280 1494 66 LEU H H 7.901 0.011 1 281 1494 66 LEU CA C 52.102 0.000 1 282 1494 66 LEU CB C 43.885 0.000 1 283 1494 66 LEU N N 120.590 0.161 1 284 1496 68 GLU H H 10.085 0.001 1 285 1496 68 GLU CA C 59.536 0.025 1 286 1496 68 GLU CB C 28.764 0.008 1 287 1496 68 GLU N N 118.336 0.006 1 288 1497 69 TYR H H 7.674 0.007 1 289 1497 69 TYR CA C 61.828 0.003 1 290 1497 69 TYR CB C 38.816 0.052 1 291 1497 69 TYR N N 120.564 0.037 1 292 1498 70 TYR H H 6.897 0.011 1 293 1498 70 TYR HA H 4.145 0.000 1 294 1498 70 TYR HB2 H 2.270 0.000 1 295 1498 70 TYR CA C 59.956 0.020 1 296 1498 70 TYR CB C 38.275 0.071 1 297 1498 70 TYR N N 114.352 0.128 1 298 1499 71 GLU H H 7.348 0.001 1 299 1499 71 GLU HA H 4.143 0.000 1 300 1499 71 GLU HB2 H 1.984 0.001 1 301 1499 71 GLU HG2 H 2.250 0.000 1 302 1499 71 GLU CA C 57.630 0.056 1 303 1499 71 GLU CB C 30.051 0.206 1 304 1499 71 GLU CG C 36.208 0.000 1 305 1499 71 GLU N N 117.917 0.038 1 306 1500 72 LEU H H 6.904 0.009 1 307 1500 72 LEU HA H 4.216 0.002 1 308 1500 72 LEU HB2 H 1.554 0.007 1 309 1500 72 LEU HD1 H 0.869 0.002 1 310 1500 72 LEU CA C 56.294 0.049 1 311 1500 72 LEU CB C 44.415 0.045 1 312 1500 72 LEU CG C 27.346 0.000 1 313 1500 72 LEU CD1 C 24.653 0.003 1 314 1500 72 LEU N N 118.227 0.006 1 315 1501 73 ILE H H 7.969 0.005 1 316 1501 73 ILE HA H 3.832 0.005 1 317 1501 73 ILE HB H 1.332 0.005 1 318 1501 73 ILE HG2 H 0.316 0.000 1 319 1501 73 ILE HD1 H 0.446 0.002 1 320 1501 73 ILE CA C 57.302 0.082 1 321 1501 73 ILE CB C 34.161 0.024 1 322 1501 73 ILE CG2 C 16.498 0.002 1 323 1501 73 ILE CD1 C 9.244 0.000 1 324 1501 73 ILE N N 120.251 0.015 1 325 1502 74 ARG H H 8.038 0.016 1 326 1502 74 ARG HA H 4.078 0.012 1 327 1502 74 ARG HB2 H 1.846 0.001 1 328 1502 74 ARG HG2 H 1.634 0.000 1 329 1502 74 ARG HD2 H 3.106 0.002 1 330 1502 74 ARG CA C 57.324 0.120 1 331 1502 74 ARG CB C 30.424 0.018 1 332 1502 74 ARG CG C 26.882 0.000 1 333 1502 74 ARG CD C 42.512 0.000 1 334 1502 74 ARG N N 124.959 0.092 1 335 1503 75 LYS H H 8.219 0.013 1 336 1503 75 LYS CA C 53.157 0.000 1 337 1503 75 LYS CB C 30.661 0.000 1 338 1503 75 LYS N N 118.639 0.115 1 339 1505 77 VAL H H 8.848 0.015 1 340 1505 77 VAL CA C 60.863 1.903 1 341 1505 77 VAL CB C 34.971 0.018 1 342 1505 77 VAL N N 121.839 0.174 1 343 1506 78 ASP H H 6.926 0.002 1 344 1506 78 ASP HA H 4.526 0.002 1 345 1506 78 ASP HB2 H 2.514 0.001 1 346 1506 78 ASP CA C 52.273 0.000 1 347 1506 78 ASP CB C 42.637 0.000 1 348 1506 78 ASP N N 123.077 0.011 1 349 1508 80 LYS H H 8.592 0.008 1 350 1508 80 LYS CA C 61.142 0.033 1 351 1508 80 LYS CB C 31.816 0.041 1 352 1508 80 LYS N N 122.413 0.146 1 353 1509 81 LYS H H 8.903 0.001 1 354 1509 81 LYS HA H 3.969 0.002 1 355 1509 81 LYS HB2 H 1.859 0.002 1 356 1509 81 LYS HG2 H 1.317 0.000 1 357 1509 81 LYS HD2 H 1.602 0.000 1 358 1509 81 LYS HE2 H 2.885 0.000 1 359 1509 81 LYS CA C 58.276 0.006 1 360 1509 81 LYS CB C 31.668 0.008 1 361 1509 81 LYS CG C 24.470 0.000 1 362 1509 81 LYS CD C 28.960 0.000 1 363 1509 81 LYS CE C 41.670 0.000 1 364 1509 81 LYS N N 122.187 0.011 1 365 1511 83 LYS H H 8.592 0.005 1 366 1511 83 LYS CA C 61.344 0.002 1 367 1511 83 LYS CB C 31.958 0.045 1 368 1511 83 LYS N N 118.176 0.010 1 369 1512 84 GLU H H 7.909 0.043 1 370 1512 84 GLU CA C 59.674 0.013 1 371 1512 84 GLU CB C 29.658 0.021 1 372 1512 84 GLU N N 122.177 0.033 1 373 1513 85 ARG H H 8.410 0.004 1 374 1513 85 ARG CA C 60.043 0.002 1 375 1513 85 ARG CB C 29.667 0.050 1 376 1513 85 ARG N N 120.907 0.139 1 377 1514 86 ILE H H 8.080 0.004 1 378 1514 86 ILE CA C 66.168 0.044 1 379 1514 86 ILE CB C 38.896 0.005 1 380 1514 86 ILE N N 119.369 0.017 1 381 1515 87 ARG H H 7.838 0.018 1 382 1515 87 ARG HA H 3.732 0.002 1 383 1515 87 ARG HB2 H 1.806 0.000 1 384 1515 87 ARG HG2 H 1.547 0.000 1 385 1515 87 ARG HD2 H 3.136 0.001 1 386 1515 87 ARG CA C 59.197 0.025 1 387 1515 87 ARG CB C 30.237 0.038 1 388 1515 87 ARG CG C 27.456 0.000 1 389 1515 87 ARG CD C 43.499 0.000 1 390 1515 87 ARG N N 120.972 0.043 1 391 1516 88 ASN H H 7.936 0.007 1 392 1516 88 ASN CA C 52.505 0.068 1 393 1516 88 ASN CB C 38.243 0.049 1 394 1516 88 ASN N N 113.174 0.026 1 395 1517 89 HIS H H 7.354 0.006 1 396 1517 89 HIS CA C 56.881 3.096 1 397 1517 89 HIS CB C 27.885 0.024 1 398 1517 89 HIS N N 112.984 0.010 1 399 1518 90 LYS H H 8.309 0.009 1 400 1518 90 LYS CA C 59.003 1.402 1 401 1518 90 LYS CB C 32.221 0.126 1 402 1518 90 LYS N N 117.045 0.094 1 403 1519 91 TYR H H 6.495 0.002 1 404 1519 91 TYR CA C 54.768 0.006 1 405 1519 91 TYR CB C 38.934 0.108 1 406 1519 91 TYR N N 115.283 0.009 1 407 1520 92 ARG H H 9.941 0.007 1 408 1520 92 ARG HA H 4.287 0.000 1 409 1520 92 ARG HB2 H 1.788 0.000 1 410 1520 92 ARG HG2 H 1.586 0.000 1 411 1520 92 ARG HD2 H 3.126 0.000 1 412 1520 92 ARG CA C 53.148 0.000 1 413 1520 92 ARG CB C 28.735 0.000 1 414 1520 92 ARG CG C 27.282 0.000 1 415 1520 92 ARG CD C 42.962 0.000 1 416 1520 92 ARG N N 121.136 0.010 1 417 1521 93 SER H H 8.034 0.294 1 418 1521 93 SER CA C 56.630 0.000 1 419 1521 93 SER CB C 65.956 0.000 1 420 1521 93 SER N N 110.357 0.117 1 421 1523 95 ASN H H 7.972 0.008 1 422 1523 95 ASN CA C 56.078 0.104 1 423 1523 95 ASN CB C 39.744 2.492 1 424 1523 95 ASN N N 112.770 0.199 1 425 1524 96 ASP H H 7.728 0.001 1 426 1524 96 ASP CA C 57.606 0.064 1 427 1524 96 ASP CB C 40.797 0.038 1 428 1524 96 ASP N N 121.585 0.008 1 429 1525 97 LEU H H 6.609 0.002 1 430 1525 97 LEU CA C 57.406 0.062 1 431 1525 97 LEU CB C 41.315 0.092 1 432 1525 97 LEU N N 120.868 0.012 1 433 1526 98 GLU H H 8.426 0.004 1 434 1526 98 GLU CA C 59.696 0.061 1 435 1526 98 GLU CB C 29.846 0.002 1 436 1526 98 GLU N N 118.688 0.021 1 437 1527 99 LYS H H 7.770 0.001 1 438 1527 99 LYS CA C 59.959 0.057 1 439 1527 99 LYS CB C 32.252 0.018 1 440 1527 99 LYS CG C 25.355 0.000 1 441 1527 99 LYS CD C 29.446 0.000 1 442 1527 99 LYS CE C 41.901 0.000 1 443 1527 99 LYS N N 116.879 0.009 1 444 1528 100 ASP H H 6.868 0.003 1 445 1528 100 ASP CA C 56.316 0.004 1 446 1528 100 ASP CB C 40.395 0.049 1 447 1528 100 ASP N N 119.563 0.016 1 448 1529 101 VAL H H 7.642 0.002 1 449 1529 101 VAL CA C 66.753 0.033 1 450 1529 101 VAL CB C 30.849 0.012 1 451 1529 101 VAL N N 120.645 0.038 1 452 1530 102 MET H H 8.744 0.001 1 453 1530 102 MET CA C 57.515 0.008 1 454 1530 102 MET CB C 30.616 0.018 1 455 1530 102 MET N N 117.544 0.011 1 456 1531 103 LEU H H 7.727 0.002 1 457 1531 103 LEU CA C 57.981 0.006 1 458 1531 103 LEU CB C 42.026 0.027 1 459 1531 103 LEU N N 123.239 0.010 1 460 1532 104 LEU H H 7.831 0.016 1 461 1532 104 LEU HA H 4.009 0.000 1 462 1532 104 LEU HB2 H 1.582 0.001 1 463 1532 104 LEU HD1 H 0.834 0.001 1 464 1532 104 LEU CA C 60.257 0.020 1 465 1532 104 LEU CB C 42.086 0.058 1 466 1532 104 LEU CG C 28.104 0.000 1 467 1532 104 LEU CD1 C 25.369 0.000 1 468 1532 104 LEU N N 121.572 0.118 1 469 1533 105 CYS H H 7.714 0.012 1 470 1533 105 CYS CA C 64.433 0.002 1 471 1533 105 CYS CB C 26.828 0.012 1 472 1533 105 CYS N N 119.350 0.000 1 473 1534 106 GLN H H 8.887 0.001 1 474 1534 106 GLN CA C 59.056 0.020 1 475 1534 106 GLN CB C 28.349 0.011 1 476 1534 106 GLN N N 121.798 0.018 1 477 1535 107 ASN H H 9.354 0.003 1 478 1535 107 ASN CA C 55.469 0.001 1 479 1535 107 ASN CB C 37.441 0.002 1 480 1535 107 ASN N N 120.619 0.012 1 481 1536 108 ALA H H 7.436 0.002 1 482 1536 108 ALA CA C 55.476 0.027 1 483 1536 108 ALA CB C 18.898 0.013 1 484 1536 108 ALA N N 122.811 0.014 1 485 1537 109 GLN H H 7.717 0.004 1 486 1537 109 GLN CA C 57.227 0.006 1 487 1537 109 GLN CB C 27.797 0.004 1 488 1537 109 GLN N N 117.524 0.019 1 489 1538 110 THR H H 8.060 0.005 1 490 1538 110 THR CA C 65.067 0.013 1 491 1538 110 THR CB C 69.084 0.014 1 492 1538 110 THR N N 115.961 0.018 1 493 1539 111 PHE H H 8.096 0.002 1 494 1539 111 PHE CA C 60.861 0.013 1 495 1539 111 PHE CB C 41.296 0.019 1 496 1539 111 PHE N N 118.320 0.009 1 497 1540 112 ASN H H 7.543 0.001 1 498 1540 112 ASN CA C 52.575 0.003 1 499 1540 112 ASN CB C 41.187 0.031 1 500 1540 112 ASN N N 113.465 0.008 1 501 1541 113 LEU H H 8.385 0.002 1 502 1541 113 LEU HA H 4.080 0.006 1 503 1541 113 LEU HB2 H 1.603 0.001 2 504 1541 113 LEU HB3 H 1.554 0.002 2 505 1541 113 LEU HG H 1.370 0.001 1 506 1541 113 LEU HD1 H 0.827 0.002 2 507 1541 113 LEU HD2 H 0.783 0.004 2 508 1541 113 LEU CA C 54.713 0.063 1 509 1541 113 LEU CB C 42.924 0.023 1 510 1541 113 LEU CG C 27.009 0.000 1 511 1541 113 LEU CD1 C 24.914 0.004 2 512 1541 113 LEU CD2 C 23.344 0.002 2 513 1541 113 LEU N N 118.123 0.015 1 514 1542 114 GLU H H 8.624 0.002 1 515 1542 114 GLU CA C 57.737 0.009 1 516 1542 114 GLU CB C 28.970 0.032 1 517 1542 114 GLU N N 125.201 0.013 1 518 1543 115 GLY H H 7.409 0.004 1 519 1543 115 GLY CA C 45.256 0.038 1 520 1543 115 GLY N N 113.383 0.141 1 521 1544 116 SER H H 8.053 0.004 1 522 1544 116 SER CA C 58.396 0.031 1 523 1544 116 SER CB C 65.294 0.002 1 524 1544 116 SER N N 116.510 0.014 1 525 1545 117 LEU H H 8.631 0.003 1 526 1545 117 LEU CA C 54.312 6.369 1 527 1545 117 LEU CB C 42.444 0.051 1 528 1545 117 LEU N N 124.566 0.016 1 529 1546 118 ILE H H 8.235 0.001 1 530 1546 118 ILE CA C 65.671 0.010 1 531 1546 118 ILE CB C 38.593 0.022 1 532 1546 118 ILE N N 115.281 0.039 1 533 1547 119 TYR H H 7.170 0.016 1 534 1547 119 TYR CA C 62.155 0.054 1 535 1547 119 TYR CB C 40.494 0.059 1 536 1547 119 TYR N N 119.897 0.150 1 537 1548 120 GLU H H 8.817 0.001 1 538 1548 120 GLU CA C 60.110 0.413 1 539 1548 120 GLU CB C 29.003 0.018 1 540 1548 120 GLU N N 120.066 0.056 1 541 1549 121 ASP H H 9.409 0.003 1 542 1549 121 ASP CA C 57.624 0.059 1 543 1549 121 ASP CB C 40.382 0.023 1 544 1549 121 ASP N N 122.341 0.023 1 545 1550 122 SER H H 8.272 0.002 1 546 1550 122 SER CA C 57.436 0.000 1 547 1550 122 SER N N 116.289 0.089 1 548 1551 123 ILE H H 7.215 0.004 1 549 1551 123 ILE CA C 63.838 0.021 1 550 1551 123 ILE CB C 37.469 0.010 1 551 1551 123 ILE N N 125.050 0.013 1 552 1552 124 VAL H H 7.578 0.004 1 553 1552 124 VAL CA C 66.575 0.030 1 554 1552 124 VAL CB C 31.592 0.016 1 555 1552 124 VAL N N 121.840 0.046 1 556 1553 125 LEU H H 8.569 0.008 1 557 1553 125 LEU CA C 58.471 0.017 1 558 1553 125 LEU CB C 41.699 0.019 1 559 1553 125 LEU N N 119.142 0.035 1 560 1554 126 GLN H H 7.623 0.002 1 561 1554 126 GLN CA C 60.271 0.005 1 562 1554 126 GLN CB C 28.984 0.005 1 563 1554 126 GLN N N 117.737 0.005 1 564 1555 127 SER H H 7.300 0.002 1 565 1555 127 SER CA C 61.148 0.000 1 566 1555 127 SER CB C 62.994 0.000 1 567 1555 127 SER N N 114.566 0.018 1 568 1557 129 PHE H H 8.651 0.029 1 569 1557 129 PHE CA C 63.046 0.006 1 570 1557 129 PHE CB C 38.613 0.006 1 571 1557 129 PHE N N 118.130 0.029 1 572 1558 130 THR H H 7.965 0.004 1 573 1558 130 THR CA C 67.180 0.003 1 574 1558 130 THR CB C 68.629 0.011 1 575 1558 130 THR N N 114.227 0.095 1 576 1559 131 SER H H 7.961 0.003 1 577 1559 131 SER CA C 61.530 0.085 1 578 1559 131 SER CB C 62.915 0.010 1 579 1559 131 SER N N 116.985 0.010 1 580 1560 132 VAL H H 8.646 0.009 1 581 1560 132 VAL CA C 66.143 0.020 1 582 1560 132 VAL CB C 31.197 0.014 1 583 1560 132 VAL N N 122.457 0.110 1 584 1561 133 ARG H H 8.742 0.003 1 585 1561 133 ARG CA C 60.432 0.022 1 586 1561 133 ARG CB C 28.502 0.007 1 587 1561 133 ARG N N 120.253 0.009 1 588 1562 134 GLN H H 7.682 0.001 1 589 1562 134 GLN CA C 58.967 0.034 1 590 1562 134 GLN CB C 28.422 0.003 1 591 1562 134 GLN N N 115.408 0.011 1 592 1563 135 LYS H H 7.327 0.012 1 593 1563 135 LYS CA C 59.220 0.027 1 594 1563 135 LYS CB C 33.016 0.087 1 595 1563 135 LYS N N 118.254 0.180 1 596 1564 136 ILE H H 8.328 0.002 1 597 1564 136 ILE CA C 63.139 0.003 1 598 1564 136 ILE CB C 36.982 0.010 1 599 1564 136 ILE N N 119.367 0.027 1 600 1565 137 GLU H H 8.217 0.000 1 601 1565 137 GLU CA C 60.115 0.041 1 602 1565 137 GLU CB C 29.728 0.051 1 603 1565 137 GLU N N 120.179 0.025 1 604 1566 138 LYS H H 7.084 0.002 1 605 1566 138 LYS CA C 56.529 0.006 1 606 1566 138 LYS CB C 32.991 0.020 1 607 1566 138 LYS N N 114.935 0.040 1 608 1567 139 GLU H H 7.483 0.005 1 609 1567 139 GLU CA C 56.995 0.039 1 610 1567 139 GLU CB C 30.337 0.021 1 611 1567 139 GLU N N 119.730 0.195 1 612 1568 140 ASP H H 8.348 0.001 1 613 1568 140 ASP CA C 54.621 0.020 1 614 1568 140 ASP CB C 41.434 0.000 1 615 1568 140 ASP N N 122.105 0.012 1 616 1569 141 ASP H H 7.977 0.004 1 617 1569 141 ASP CA C 56.186 0.000 1 618 1569 141 ASP CB C 42.767 0.000 1 619 1569 141 ASP N N 126.084 0.123 1 stop_ save_