data_16721 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of BRD1 PHD1 finger ; _BMRB_accession_number 16721 _BMRB_flat_file_name bmr16721.str _Entry_type original _Submission_date 2010-02-12 _Accession_date 2010-02-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of BRD1 PHD1 finger' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Jiahai . . 2 Wu Jihui . . 3 Shi Yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 327 "13C chemical shifts" 223 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of BRD1 PHD1 finger' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qin Su . . 2 Zhang Jiahai . . 3 Wu Jihui . . 4 Shi Yunyu . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BRD1 PHD1 finger' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BRD1 PHD1 finger' $entity_1 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'BRD1 PHD1 finger' _Molecular_mass 6966.939 _Mol_thiol_state 'all other bound' loop_ _Biological_function Epigenetics 'gene expression regulation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; MGHHHHHHMQSLIDEDAVCS ICMDGESQNSNVILFCDMCN LAVHQECYGVPYIPEGQWLC RHCLQSRARPA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -8 MET 2 -7 GLY 3 -6 HIS 4 -5 HIS 5 -4 HIS 6 -3 HIS 7 -2 HIS 8 -1 HIS 9 0 MET 10 1 GLN 11 2 SER 12 3 LEU 13 4 ILE 14 5 ASP 15 6 GLU 16 7 ASP 17 8 ALA 18 9 VAL 19 10 CYS 20 11 SER 21 12 ILE 22 13 CYS 23 14 MET 24 15 ASP 25 16 GLY 26 17 GLU 27 18 SER 28 19 GLN 29 20 ASN 30 21 SER 31 22 ASN 32 23 VAL 33 24 ILE 34 25 LEU 35 26 PHE 36 27 CYS 37 28 ASP 38 29 MET 39 30 CYS 40 31 ASN 41 32 LEU 42 33 ALA 43 34 VAL 44 35 HIS 45 36 GLN 46 37 GLU 47 38 CYS 48 39 TYR 49 40 GLY 50 41 VAL 51 42 PRO 52 43 TYR 53 44 ILE 54 45 PRO 55 46 GLU 56 47 GLY 57 48 GLN 58 49 TRP 59 50 LEU 60 51 CYS 61 52 ARG 62 53 HIS 63 54 CYS 64 55 LEU 65 56 GLN 66 57 SER 67 58 ARG 68 59 ALA 69 60 ARG 70 61 PRO 71 62 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 17244 BRPF2-PHD1 87.32 88 100.00 100.00 4.95e-38 PDB 2KU3 "Solution Structure Of Brd1 Phd1 Finger" 100.00 71 100.00 100.00 1.94e-44 PDB 2L43 "Structural Basis For Histone Code Recognition By Brpf2-Phd1 Finger" 87.32 88 100.00 100.00 4.95e-38 REF XP_009232775 "PREDICTED: bromodomain-containing protein 1 isoform X1 [Pongo abelii]" 69.01 969 97.96 97.96 1.70e-27 REF XP_009232776 "PREDICTED: bromodomain-containing protein 1 isoform X2 [Pongo abelii]" 69.01 838 97.96 97.96 3.46e-27 REF XP_009232777 "PREDICTED: bromodomain-containing protein 1 isoform X3 [Pongo abelii]" 69.01 803 97.96 97.96 3.81e-27 REF XP_009232778 "PREDICTED: bromodomain-containing protein 1 isoform X4 [Pongo abelii]" 69.01 738 97.96 97.96 3.07e-27 REF XP_009232779 "PREDICTED: bromodomain-containing protein 1 isoform X5 [Pongo abelii]" 69.01 702 97.96 97.96 3.99e-27 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_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 BRD1 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 $entity_1 'recombinant technology' . Escherichia coli 'Escherichia coli bl21(de3)' p28 $ZN 'recombinant technology' . Escherichia coli 'Escherichia coli bl21(de3)' p28 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 $ZN 2 mM 'natural abundance' $entity_1 1 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 150 mM 'natural abundance' Bis-Tris 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ZN 2 mM 'natural abundance' $entity_1 1 mM '[U-100% 13C; U-100% 15N]' Bis-Tris 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details 'self-shielded Z-axis gradients' 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_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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' 0.15 . M pH 6.7 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pD 6.7 . pH pressure 1 . atm temperature 293 . 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 $NMRPipe $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'BRD1 PHD1 finger' _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 1 10 GLN HA H 4.221 0.005 1 2 1 10 GLN HB2 H 1.988 0.001 2 3 1 10 GLN HB3 H 1.988 0.001 2 4 1 10 GLN HG2 H 2.277 0.001 2 5 1 10 GLN HG3 H 2.277 0.001 2 6 1 10 GLN C C 177.712 0 . 7 1 10 GLN CA C 56.267 0.003 1 8 1 10 GLN CB C 29.236 0.131 1 9 1 10 GLN CG C 33.746 0 1 10 2 11 SER H H 8.268 0.001 1 11 2 11 SER HA H 4.333 0.008 1 12 2 11 SER HB2 H 3.78 0.002 2 13 2 11 SER HB3 H 3.78 0.002 2 14 2 11 SER C C 179.245 0 . 15 2 11 SER CA C 58.441 0.078 1 16 2 11 SER CB C 63.765 0.091 1 17 2 11 SER N N 116.385 0.037 1 18 3 12 LEU H H 8.217 0.001 1 19 3 12 LEU HA H 4.28 0.003 1 20 3 12 LEU HB2 H 1.511 0.007 2 21 3 12 LEU HB3 H 1.511 0.007 2 22 3 12 LEU HD1 H 0.792 0.007 . 23 3 12 LEU HD2 H 0.792 0.007 . 24 3 12 LEU HG H 1.5 0.002 1 25 3 12 LEU C C 176.377 0 . 26 3 12 LEU CA C 55.324 0.069 1 27 3 12 LEU CB C 42.106 0.093 1 28 3 12 LEU CD1 C 24.469 0 . 29 3 12 LEU CD2 C 24.469 0 . 30 3 12 LEU CG C 26.916 0 1 31 3 12 LEU N N 123.711 0.099 1 32 4 13 ILE H H 7.937 0.002 1 33 4 13 ILE HA H 4.032 0.005 1 34 4 13 ILE HB H 1.712 0.003 1 35 4 13 ILE HD1 H 0.691 0.008 . 36 4 13 ILE HG12 H 1.29 0.006 2 37 4 13 ILE HG13 H 1.014 0.005 2 38 4 13 ILE HG2 H 0.726 0.007 . 39 4 13 ILE C C 177.814 0 . 40 4 13 ILE CA C 60.968 0.081 1 41 4 13 ILE CB C 38.744 0.03 1 42 4 13 ILE CD1 C 13.101 0 1 43 4 13 ILE CG1 C 27.381 0 1 44 4 13 ILE CG2 C 17.622 0 1 45 4 13 ILE N N 120.207 0.035 1 46 5 14 ASP H H 8.257 0.004 1 47 5 14 ASP HA H 4.513 0.005 1 48 5 14 ASP HB2 H 2.665 0.002 2 49 5 14 ASP HB3 H 2.497 0.009 2 50 5 14 ASP C C 177.269 0 . 51 5 14 ASP CA C 54.363 0.012 1 52 5 14 ASP CB C 41.045 0.013 1 53 5 14 ASP N N 124.117 0.118 1 54 6 15 GLU H H 8.345 0.001 1 55 6 15 GLU HA H 4.146 0.012 1 56 6 15 GLU HB2 H 1.996 0.009 2 57 6 15 GLU HB3 H 1.863 0.004 2 58 6 15 GLU HG2 H 2.18 0.011 2 59 6 15 GLU HG3 H 2.18 0.011 2 60 6 15 GLU C C 177.479 0 . 61 6 15 GLU CA C 57.019 0.023 1 62 6 15 GLU CB C 30.456 0 1 63 6 15 GLU CG C 36.185 0 1 64 6 15 GLU N N 121.829 0.072 1 65 7 16 ASP H H 8.322 0.001 1 66 7 16 ASP HA H 4.606 0.005 1 67 7 16 ASP HB2 H 2.679 0.003 2 68 7 16 ASP HB3 H 2.546 0.007 2 69 7 16 ASP C C 177.832 0 . 70 7 16 ASP CA C 54.245 0.017 1 71 7 16 ASP CB C 41.105 0.037 1 72 7 16 ASP N N 120.32 0.058 1 73 8 17 ALA H H 7.941 0.001 1 74 8 17 ALA HA H 4.284 0.009 1 75 8 17 ALA HB H 1.37 0.008 . 76 8 17 ALA C C 176.873 0 . 77 8 17 ALA CA C 52.419 0.018 1 78 8 17 ALA CB C 19.733 0.027 1 79 8 17 ALA N N 124.159 0.118 1 80 9 18 VAL H H 7.821 0.005 1 81 9 18 VAL HA H 4.055 0.005 1 82 9 18 VAL HB H 1.49 0.003 1 83 9 18 VAL HG1 H 0.645 0.004 . 84 9 18 VAL HG2 H 0.595 0.001 . 85 9 18 VAL C C 179.582 0 . 86 9 18 VAL CA C 59.215 0.144 1 87 9 18 VAL CB C 35.017 0.02 1 88 9 18 VAL CG1 C 21.269 0 2 89 9 18 VAL CG2 C 18.85 0 2 90 9 18 VAL N N 114.027 0.102 1 91 10 19 CYS H H 7.6 0.004 1 92 10 19 CYS HA H 3.774 0.004 1 93 10 19 CYS HB2 H 3.356 0.003 2 94 10 19 CYS HB3 H 1.794 0.006 2 95 10 19 CYS C C 176.628 0 . 96 10 19 CYS CA C 58.601 0 1 97 10 19 CYS CB C 31.615 0.107 1 98 10 19 CYS N N 123.878 0.115 1 99 11 20 SER H H 9.028 0.001 1 100 11 20 SER HA H 4.17 0.006 1 101 11 20 SER HB2 H 3.999 0.008 2 102 11 20 SER HB3 H 3.999 0.008 2 103 11 20 SER C C 178.997 0 . 104 11 20 SER CA C 60.673 0.061 1 105 11 20 SER CB C 63.876 0.069 1 106 11 20 SER N N 123.55 0.088 1 107 12 21 ILE H H 9.017 0.002 1 108 12 21 ILE HA H 4.117 0.007 1 109 12 21 ILE HB H 1.814 0.014 1 110 12 21 ILE HD1 H 0.964 0.003 . 111 12 21 ILE HG12 H 1.763 0.012 2 112 12 21 ILE HG13 H 1.178 0.005 2 113 12 21 ILE HG2 H 0.975 0.004 . 114 12 21 ILE C C 176.995 0 . 115 12 21 ILE CA C 63.922 0.087 1 116 12 21 ILE CB C 39.007 0.103 1 117 12 21 ILE CD1 C 14.304 0 1 118 12 21 ILE CG1 C 28.959 0 1 119 12 21 ILE CG2 C 16.748 0 1 120 12 21 ILE N N 123.965 0.117 1 121 13 22 CYS H H 8.121 0.003 1 122 13 22 CYS HA H 4.87 0.005 1 123 13 22 CYS HB2 H 3.262 0.012 2 124 13 22 CYS HB3 H 2.894 0.007 2 125 13 22 CYS C C 177.719 0 . 126 13 22 CYS CA C 58.795 0.1 1 127 13 22 CYS CB C 31.311 0.081 1 128 13 22 CYS N N 117.876 0.033 1 129 14 23 MET H H 8.029 0.002 1 130 14 23 MET HA H 4.272 0.004 1 131 14 23 MET HB2 H 2.361 0 2 132 14 23 MET HB3 H 2.214 0 2 133 14 23 MET CA C 56.819 0 1 134 14 23 MET CB C 28.321 0 1 135 14 23 MET N N 117.636 0.015 1 136 15 24 ASP H H 8.435 0.002 1 137 15 24 ASP HA H 5.081 0.001 1 138 15 24 ASP HB2 H 3.006 0.004 2 139 15 24 ASP HB3 H 2.794 0.006 2 140 15 24 ASP C C 176.844 0 . 141 15 24 ASP CA C 53.349 0.066 1 142 15 24 ASP CB C 44.635 0.09 1 143 15 24 ASP N N 121.198 0.034 1 144 16 25 GLY H H 8.59 0.001 1 145 16 25 GLY HA2 H 4.439 0.007 2 146 16 25 GLY HA3 H 3.743 0.005 2 147 16 25 GLY C C 179.129 0 . 148 16 25 GLY CA C 44.82 0.039 1 149 16 25 GLY N N 109.505 0.185 1 150 17 26 GLU H H 8.779 0.004 1 151 17 26 GLU HA H 4.388 0.011 1 152 17 26 GLU HB2 H 2.05 0.009 2 153 17 26 GLU HB3 H 2.05 0.009 2 154 17 26 GLU HG2 H 2.313 0.009 2 155 17 26 GLU HG3 H 2.313 0.009 2 156 17 26 GLU C C 177.502 0 . 157 17 26 GLU CA C 56.976 0.057 1 158 17 26 GLU CB C 30.356 0.129 1 159 17 26 GLU CG C 36.813 0 1 160 17 26 GLU N N 122.983 0.085 1 161 18 27 SER H H 9.053 0.006 1 162 18 27 SER HA H 4.711 0.004 1 163 18 27 SER HB2 H 3.808 0.006 2 164 18 27 SER HB3 H 3.808 0.006 2 165 18 27 SER C C 179.791 0 . 166 18 27 SER CA C 57.979 0.078 1 167 18 27 SER CB C 64.48 0.133 1 168 18 27 SER N N 120.284 0.043 1 169 19 28 GLN H H 8.056 0.004 1 170 19 28 GLN HA H 4.605 0.009 1 171 19 28 GLN HB2 H 2.146 0.004 2 172 19 28 GLN HB3 H 1.829 0.004 2 173 19 28 GLN HG2 H 2.289 0.008 2 174 19 28 GLN HG3 H 2.289 0.008 2 175 19 28 GLN C C 177.337 0 . 176 19 28 GLN CA C 54.844 0.032 1 177 19 28 GLN CB C 31.501 0.122 1 178 19 28 GLN CG C 33.342 0 1 179 19 28 GLN N N 120.83 0.05 1 180 20 29 ASN H H 8.794 0.002 1 181 20 29 ASN HA H 4.297 0.015 1 182 20 29 ASN HB2 H 2.745 0.005 2 183 20 29 ASN HB3 H 2.745 0.005 2 184 20 29 ASN HD21 H 7.662 0.001 2 185 20 29 ASN HD22 H 6.918 0.002 2 186 20 29 ASN C C 178.012 0 . 187 20 29 ASN CA C 55.214 0.012 1 188 20 29 ASN CB C 37.964 0.025 1 189 20 29 ASN N N 119.892 0.041 1 190 20 29 ASN ND2 N 112.794 0.019 . 191 21 30 SER H H 7.864 0.004 1 192 21 30 SER HA H 4.368 0.009 1 193 21 30 SER HB2 H 4.014 0.005 2 194 21 30 SER HB3 H 3.756 0.006 2 195 21 30 SER C C 180.425 0 . 196 21 30 SER CA C 58.165 0.052 1 197 21 30 SER CB C 63.22 0.051 1 198 21 30 SER N N 111.564 0.137 1 199 22 31 ASN H H 7.848 0.002 1 200 22 31 ASN HA H 4.853 0.006 1 201 22 31 ASN HB2 H 2.534 0.002 2 202 22 31 ASN HB3 H 2.534 0.002 2 203 22 31 ASN HD21 H 7.109 0.001 2 204 22 31 ASN HD22 H 6.747 0.001 2 205 22 31 ASN C C 179.599 0 . 206 22 31 ASN CA C 52.532 0.035 1 207 22 31 ASN CB C 37.76 0.094 1 208 22 31 ASN N N 121.759 0.066 1 209 22 31 ASN ND2 N 111.236 0.025 1 210 23 32 VAL H H 8.552 0.003 1 211 23 32 VAL HA H 4.242 0.007 1 212 23 32 VAL HB H 2.003 0.005 1 213 23 32 VAL HG1 H 0.811 0.006 . 214 23 32 VAL HG2 H 0.684 0.011 . 215 23 32 VAL C C 177.503 0 . 216 23 32 VAL CA C 61.468 0.083 1 217 23 32 VAL CB C 33.103 0.118 1 218 23 32 VAL N N 119.987 0.039 1 219 24 33 ILE H H 8.125 0.005 1 220 24 33 ILE HA H 3.727 0.008 1 221 24 33 ILE HB H 1.328 0.005 1 222 24 33 ILE HD1 H 0.3 0.005 . 223 24 33 ILE HG12 H 1.305 0.005 2 224 24 33 ILE HG13 H -0.151 0.002 2 225 24 33 ILE HG2 H -0.17 0.004 . 226 24 33 ILE C C 179.063 0 . 227 24 33 ILE CA C 61.475 0.061 1 228 24 33 ILE CB C 36.984 0.08 1 229 24 33 ILE CD1 C 12.901 0 1 230 24 33 ILE CG1 C 29.806 0 1 231 24 33 ILE CG2 C 17.992 0 1 232 24 33 ILE N N 120.95 0.064 1 233 25 34 LEU H H 8.516 0.002 1 234 25 34 LEU HA H 4.049 0.007 1 235 25 34 LEU HB2 H 0.619 0.01 2 236 25 34 LEU HB3 H 0.253 0.009 2 237 25 34 LEU HD1 H -0.358 0.004 . 238 25 34 LEU HD2 H 0.199 0.005 . 239 25 34 LEU HG H 1.026 0.003 1 240 25 34 LEU C C 179.154 0 . 241 25 34 LEU CA C 53.042 0.059 1 242 25 34 LEU CB C 43.218 0.066 1 243 25 34 LEU CD1 C 25.169 0 2 244 25 34 LEU CD2 C 22.908 0 2 245 25 34 LEU N N 130.717 0.245 1 246 26 35 PHE H H 8.096 0.003 1 247 26 35 PHE HA H 5.571 0.006 1 248 26 35 PHE HB2 H 2.658 0.005 2 249 26 35 PHE HB3 H 2.658 0.005 2 250 26 35 PHE HD1 H 7.025 0.001 3 251 26 35 PHE HD2 H 7.016 0.002 3 252 26 35 PHE C C 177.158 0 . 253 26 35 PHE CA C 55.135 0.078 1 254 26 35 PHE CB C 41.269 0.048 1 255 26 35 PHE N N 115.995 0.053 1 256 27 36 CYS H H 9.36 0.003 1 257 27 36 CYS HA H 4.576 0.006 1 258 27 36 CYS HB2 H 3.291 0.007 2 259 27 36 CYS HB3 H 2.699 0.007 2 260 27 36 CYS C C 175.209 0 . 261 27 36 CYS CA C 59.848 0.106 1 262 27 36 CYS CB C 30.604 0.083 1 263 27 36 CYS N N 126.951 0.158 1 264 28 37 ASP H H 9.363 0.003 1 265 28 37 ASP HA H 4.543 0.003 1 266 28 37 ASP HB2 H 2.773 0.006 2 267 28 37 ASP HB3 H 2.535 0.002 2 268 28 37 ASP C C 177.722 0 . 269 28 37 ASP CA C 57.539 0.072 1 270 28 37 ASP CB C 43.175 0.032 1 271 28 37 ASP N N 131.038 0.243 1 272 29 38 MET H H 8.844 0.004 1 273 29 38 MET HA H 4.571 0.006 1 274 29 38 MET HB2 H 2.482 0.013 2 275 29 38 MET HB3 H 2.06 0.008 2 276 29 38 MET HG2 H 2.442 0.011 2 277 29 38 MET HG3 H 2.442 0.011 2 278 29 38 MET C C 176.807 0 . 279 29 38 MET CA C 57.248 0.049 1 280 29 38 MET CB C 34.782 0.083 1 281 29 38 MET CG C 32.753 0 1 282 29 38 MET N N 118.588 0.02 1 283 30 39 CYS H H 8.294 0.004 1 284 30 39 CYS HA H 4.892 0.008 1 285 30 39 CYS HB2 H 3.189 0.011 2 286 30 39 CYS HB3 H 2.469 0.005 2 287 30 39 CYS C C 177.242 0 . 288 30 39 CYS CA C 59.194 0.036 1 289 30 39 CYS CB C 32.372 0.132 1 290 30 39 CYS N N 119.405 0.036 1 291 31 40 ASN H H 8.101 0.003 1 292 31 40 ASN HA H 4.676 0.002 1 293 31 40 ASN HB2 H 3.15 0.002 2 294 31 40 ASN HB3 H 2.745 0.01 2 295 31 40 ASN HD21 H 7.474 0.001 2 296 31 40 ASN HD22 H 6.786 0.002 2 297 31 40 ASN C C 179.712 0 . 298 31 40 ASN CA C 55.13 0.088 1 299 31 40 ASN CB C 38.909 0.077 1 300 31 40 ASN N N 119.215 0.034 1 301 31 40 ASN ND2 N 111.647 0.021 1 302 32 41 LEU H H 8.567 0.003 1 303 32 41 LEU HA H 3.973 0.009 1 304 32 41 LEU HB2 H 1.934 0.008 2 305 32 41 LEU HB3 H 1.496 0.005 2 306 32 41 LEU HD1 H 0.773 0.005 . 307 32 41 LEU HD2 H 0.901 0.006 . 308 32 41 LEU HG H 1.332 0.01 1 309 32 41 LEU C C 179.377 0 . 310 32 41 LEU CA C 57.625 0.113 1 311 32 41 LEU CB C 43.646 0.028 1 312 32 41 LEU CD1 C 26.379 0 2 313 32 41 LEU CD2 C 23.269 0 2 314 32 41 LEU N N 123.939 0.127 1 315 33 42 ALA H H 8.158 0.005 1 316 33 42 ALA HA H 5.331 0.007 1 317 33 42 ALA HB H 0.891 0.007 . 318 33 42 ALA C C 175.392 0 . 319 33 42 ALA CA C 49.518 0.043 1 320 33 42 ALA CB C 20.511 0.054 1 321 33 42 ALA N N 130.193 0.248 1 322 34 43 VAL H H 8.556 0.006 1 323 34 43 VAL HA H 5.381 0.007 1 324 34 43 VAL HB H 1.896 0.011 1 325 34 43 VAL HG1 H 0.729 0.002 . 326 34 43 VAL HG2 H 0.288 0.005 . 327 34 43 VAL C C 178.798 0 . 328 34 43 VAL CA C 58.184 0.053 1 329 34 43 VAL CB C 37.371 0.061 1 330 34 43 VAL CG1 C 23.357 0 2 331 34 43 VAL CG2 C 18.316 0 2 332 34 43 VAL N N 116.744 0.035 1 333 35 44 HIS H H 9.337 0.003 1 334 35 44 HIS HA H 4.72 0.005 1 335 35 44 HIS HB2 H 3.891 0.008 2 336 35 44 HIS HB3 H 3.313 0.008 2 337 35 44 HIS HD2 H 7.011 0.004 1 338 35 44 HIS C C 175.687 0 . 339 35 44 HIS CA C 58.944 0.045 1 340 35 44 HIS CB C 31.59 0.091 1 341 35 44 HIS N N 120.978 0.058 1 342 36 45 GLN H H 8.715 0.001 1 343 36 45 GLN HA H 3.675 0.008 1 344 36 45 GLN HB2 H 2.396 0.002 2 345 36 45 GLN HB3 H 2.222 0 2 346 36 45 GLN HE21 H 6.872 0.002 2 347 36 45 GLN HE22 H 6.415 0.002 2 348 36 45 GLN HG2 H 2.461 0.011 2 349 36 45 GLN HG3 H 2.27 0.009 2 350 36 45 GLN C C 174.57 0 . 351 36 45 GLN CA C 60.628 0.062 1 352 36 45 GLN CB C 30.889 0.016 1 353 36 45 GLN CG C 35.437 0 1 354 36 45 GLN N N 121.596 0.061 1 355 36 45 GLN NE2 N 107.095 0.026 1 356 37 46 GLU H H 9.044 0.002 1 357 37 46 GLU HA H 4.08 0.004 1 358 37 46 GLU HB2 H 1.986 0.015 2 359 37 46 GLU HB3 H 1.847 0.005 2 360 37 46 GLU HG2 H 2.127 0 2 361 37 46 GLU HG3 H 2.127 0 2 362 37 46 GLU C C 174.315 0 . 363 37 46 GLU CA C 58.902 0.063 1 364 37 46 GLU CB C 29.52 0.112 1 365 37 46 GLU CG C 36.449 0 1 366 37 46 GLU N N 116.796 0.033 1 367 38 47 CYS H H 6.644 0.002 1 368 38 47 CYS HA H 4.102 0.007 1 369 38 47 CYS HB2 H 3.062 0.008 2 370 38 47 CYS HB3 H 2.866 0.009 2 371 38 47 CYS C C 177.968 0 . 372 38 47 CYS CA C 63.045 0.047 1 373 38 47 CYS CB C 29.835 0.092 1 374 38 47 CYS N N 116.192 0.04 1 375 39 48 TYR H H 7.869 0.002 1 376 39 48 TYR HA H 4.463 0.003 1 377 39 48 TYR HB2 H 2.734 0.005 2 378 39 48 TYR HB3 H 2.661 0.007 2 379 39 48 TYR HD1 H 7.104 0.004 3 380 39 48 TYR C C 178.206 0 . 381 39 48 TYR CA C 58.111 0.061 1 382 39 48 TYR CB C 41.385 0.033 1 383 39 48 TYR N N 117.582 0.019 1 384 40 49 GLY H H 7.774 0.002 1 385 40 49 GLY HA2 H 3.989 0.012 2 386 40 49 GLY HA3 H 3.835 0.003 2 387 40 49 GLY C C 179.421 0 . 388 40 49 GLY CA C 46.62 0.028 1 389 40 49 GLY N N 107.131 0.211 1 390 41 50 VAL H H 8.165 0.002 1 391 41 50 VAL HA H 4.472 0.002 1 392 41 50 VAL HB H 1.865 0.003 1 393 41 50 VAL HG1 H 1.026 0.005 . 394 41 50 VAL HG2 H 0.735 0.003 . 395 41 50 VAL CA C 59.512 0 1 396 41 50 VAL CB C 32.752 0 1 397 41 50 VAL N N 121.86 0.074 1 398 42 51 PRO HA H 4.295 0.003 1 399 42 51 PRO HB2 H 2.077 0.007 2 400 42 51 PRO HB3 H 1.749 0 2 401 42 51 PRO HD2 H 3.843 0.003 2 402 42 51 PRO HD3 H 3.642 0.009 2 403 42 51 PRO HG2 H 1.963 0.005 2 404 42 51 PRO HG3 H 1.963 0.005 2 405 42 51 PRO C C 177.94 0 . 406 42 51 PRO CA C 64.216 0.12 1 407 42 51 PRO CB C 31.66 0.125 1 408 42 51 PRO CD C 50.878 0 1 409 42 51 PRO CG C 27.084 0 1 410 43 52 TYR H H 7.123 0.002 1 411 43 52 TYR HA H 4.705 0.003 1 412 43 52 TYR HB2 H 2.947 0.004 2 413 43 52 TYR HB3 H 2.782 0.008 2 414 43 52 TYR HD1 H 6.415 0.001 3 415 43 52 TYR HD2 H 6.918 0.006 3 416 43 52 TYR C C 180.013 0 . 417 43 52 TYR CA C 55.304 0.08 1 418 43 52 TYR CB C 39.856 0.046 1 419 43 52 TYR N N 115.429 0.065 1 420 44 53 ILE H H 8.617 0.005 1 421 44 53 ILE HA H 4.033 0.003 1 422 44 53 ILE HB H 1.716 0.004 1 423 44 53 ILE HG12 H 1.455 0.002 . 424 44 53 ILE HG13 H 1.455 0.002 . 425 44 53 ILE HG2 H 0.741 0 . 426 44 53 ILE CA C 58.546 0 1 427 44 53 ILE CB C 37.974 0 1 428 44 53 ILE N N 124.308 0.12 1 429 45 54 PRO HA H 4.483 0.004 1 430 45 54 PRO HB2 H 2.406 0.004 2 431 45 54 PRO HB3 H 2.015 0.006 2 432 45 54 PRO HD2 H 3.857 0.011 2 433 45 54 PRO HD3 H 3.498 0.008 2 434 45 54 PRO C C 177.197 0 . 435 45 54 PRO CA C 62.636 0.078 1 436 45 54 PRO CB C 32.271 0.073 1 437 45 54 PRO CD C 50.885 0 1 438 45 54 PRO CG C 27.589 0 1 439 46 55 GLU H H 8.645 0.003 1 440 46 55 GLU HA H 4.24 0.002 1 441 46 55 GLU HB2 H 1.978 0.01 2 442 46 55 GLU HB3 H 1.978 0.01 2 443 46 55 GLU HG2 H 2.276 0.005 2 444 46 55 GLU HG3 H 2.276 0.005 2 445 46 55 GLU C C 176.559 0 . 446 46 55 GLU CA C 56.916 0.079 1 447 46 55 GLU CB C 30.017 0.125 1 448 46 55 GLU CG C 36.332 0 1 449 46 55 GLU N N 121.494 0.061 1 450 47 56 GLY H H 8.334 0.001 1 451 47 56 GLY HA2 H 3.918 0.003 2 452 47 56 GLY HA3 H 3.918 0.003 2 453 47 56 GLY C C 180.16 0 . 454 47 56 GLY CA C 44.854 0.041 1 455 47 56 GLY N N 110.652 0.146 1 456 48 57 GLN H H 8.384 0.002 1 457 48 57 GLN HA H 4.271 0.003 1 458 48 57 GLN HB2 H 1.932 0.003 2 459 48 57 GLN HB3 H 1.932 0.003 2 460 48 57 GLN HE21 H 7.881 0.003 2 461 48 57 GLN HE22 H 6.842 0 2 462 48 57 GLN HG2 H 2.292 0.006 2 463 48 57 GLN HG3 H 2.2 0.005 2 464 48 57 GLN C C 178.423 0 . 465 48 57 GLN CA C 56.552 0.053 1 466 48 57 GLN CB C 30.109 0 1 467 48 57 GLN CG C 34.121 0 1 468 48 57 GLN N N 122.218 0.084 1 469 48 57 GLN NE2 N 112.526 0.018 . 470 49 58 TRP H H 9.342 0.004 1 471 49 58 TRP HA H 4.474 0.004 1 472 49 58 TRP HB2 H 3.254 0.004 2 473 49 58 TRP HB3 H 2.989 0.003 2 474 49 58 TRP HD1 H 7.196 0.01 1 475 49 58 TRP HE1 H 9.884 0.001 1 476 49 58 TRP HE3 H 7.068 0.006 1 477 49 58 TRP HZ2 H 5.999 0.002 1 478 49 58 TRP C C 180.62 0 . 479 49 58 TRP CA C 59.88 0.088 1 480 49 58 TRP CB C 29.885 0.096 1 481 49 58 TRP N N 127.533 0.216 1 482 49 58 TRP NE1 N 129.339 0.013 1 483 50 59 LEU H H 6.584 0.003 1 484 50 59 LEU HA H 5.145 0.005 1 485 50 59 LEU HB2 H 1.232 0.006 2 486 50 59 LEU HB3 H 1.007 0.007 2 487 50 59 LEU HD1 H 0.826 0.004 . 488 50 59 LEU HD2 H 0.703 0.004 . 489 50 59 LEU HG H 1.402 0.005 1 490 50 59 LEU C C 178.521 0 . 491 50 59 LEU CA C 52.074 0.045 1 492 50 59 LEU CB C 45.902 0.042 1 493 50 59 LEU CD1 C 25.433 0 . 494 50 59 LEU CD2 C 25.433 0 . 495 50 59 LEU CG C 27.757 0 1 496 50 59 LEU N N 125.706 0.149 1 497 51 60 CYS H H 8.718 0.001 1 498 51 60 CYS HA H 3.85 0.004 1 499 51 60 CYS HB2 H 3.344 0.008 2 500 51 60 CYS HB3 H 2.3 0.006 2 501 51 60 CYS C C 179.384 0 . 502 51 60 CYS CA C 57.548 0.085 1 503 51 60 CYS CB C 30.982 0.081 1 504 51 60 CYS N N 122.13 0.124 1 505 52 61 ARG H H 8.394 0.003 1 506 52 61 ARG HA H 3.837 0.004 1 507 52 61 ARG HB2 H 1.78 0.009 2 508 52 61 ARG HB3 H 1.78 0.009 2 509 52 61 ARG HD2 H 3.176 0 2 510 52 61 ARG HD3 H 3.021 0.006 2 511 52 61 ARG HG2 H 1.629 0 2 512 52 61 ARG HG3 H 1.629 0 2 513 52 61 ARG C C 174.407 0 . 514 52 61 ARG CA C 60.062 0.097 1 515 52 61 ARG CB C 30.59 0 1 516 52 61 ARG CD C 43.557 0 1 517 52 61 ARG CG C 29.736 0 1 518 52 61 ARG N N 115.222 0.064 1 519 53 62 HIS H H 7.928 0.004 1 520 53 62 HIS HA H 4.338 0.005 1 521 53 62 HIS HB2 H 3.255 0.009 2 522 53 62 HIS HB3 H 3.255 0.009 2 523 53 62 HIS C C 175.178 0 . 524 53 62 HIS CA C 59.703 0.069 1 525 53 62 HIS CB C 30.41 0.04 1 526 53 62 HIS N N 119.016 0.037 1 527 54 63 CYS H H 8.728 0.002 1 528 54 63 CYS HA H 3.766 0.008 1 529 54 63 CYS HB2 H 3.029 0.011 2 530 54 63 CYS HB3 H 2.606 0.006 2 531 54 63 CYS C C 175.291 0 . 532 54 63 CYS CA C 64.964 0.139 1 533 54 63 CYS CB C 29.163 0 1 534 54 63 CYS N N 126.879 0.154 1 535 55 64 LEU H H 8.341 0.002 1 536 55 64 LEU HA H 3.828 0.004 1 537 55 64 LEU HB2 H 1.54 0.015 2 538 55 64 LEU HB3 H 1.44 0.011 2 539 55 64 LEU HD1 H 0.762 0.008 . 540 55 64 LEU HD2 H 0.762 0.008 . 541 55 64 LEU HG H 1.472 0.01 1 542 55 64 LEU C C 174.403 0 . 543 55 64 LEU CA C 57.55 0.014 1 544 55 64 LEU CB C 42.265 0.065 1 545 55 64 LEU CD1 C 24.589 0 . 546 55 64 LEU CD2 C 24.589 0 . 547 55 64 LEU N N 119.989 0.048 1 548 56 65 GLN H H 7.426 0.002 1 549 56 65 GLN HA H 4.09 0.001 1 550 56 65 GLN HB2 H 2.074 0.004 2 551 56 65 GLN HB3 H 2.074 0.004 2 552 56 65 GLN HE21 H 7.43 0.001 2 553 56 65 GLN HE22 H 6.834 0 2 554 56 65 GLN HG2 H 2.422 0.014 2 555 56 65 GLN HG3 H 2.422 0.014 2 556 56 65 GLN C C 176.168 0 . 557 56 65 GLN CA C 57.371 0.056 1 558 56 65 GLN CB C 28.424 0.113 1 559 56 65 GLN CG C 33.766 0 1 560 56 65 GLN N N 116.619 0.034 1 561 56 65 GLN NE2 N 111.871 0.017 . 562 57 66 SER H H 7.725 0.001 1 563 57 66 SER HA H 4.223 0.004 1 564 57 66 SER HB2 H 3.806 0.005 2 565 57 66 SER HB3 H 3.806 0.005 2 566 57 66 SER C C 178.596 0 . 567 57 66 SER CA C 59.657 0.085 1 568 57 66 SER CB C 63.523 0.055 1 569 57 66 SER N N 114.368 0.075 1 570 58 67 ARG H H 7.69 0.003 1 571 58 67 ARG HA H 4.208 0.002 1 572 58 67 ARG HB2 H 1.821 0.001 2 573 58 67 ARG HB3 H 1.734 0 2 574 58 67 ARG HD2 H 3.071 0.005 2 575 58 67 ARG HD3 H 3.071 0.005 2 576 58 67 ARG HG2 H 1.637 0.01 2 577 58 67 ARG HG3 H 1.637 0.01 2 578 58 67 ARG C C 177.654 0 . 579 58 67 ARG CA C 56.353 0.02 1 580 58 67 ARG CB C 30.601 0.092 1 581 58 67 ARG CD C 43.546 0 1 582 58 67 ARG CG C 26.672 0 1 583 58 67 ARG N N 121.133 0.056 1 584 59 68 ALA H H 7.875 0.003 1 585 59 68 ALA HA H 4.221 0.004 1 586 59 68 ALA HB H 1.323 0.004 . 587 59 68 ALA C C 176.276 0 . 588 59 68 ALA CA C 52.506 0.032 1 589 59 68 ALA CB C 19.058 0.046 1 590 59 68 ALA N N 123.9 0.108 1 591 60 69 ARG H H 8.112 0.002 1 592 60 69 ARG HA H 4.555 0.001 1 593 60 69 ARG HB2 H 1.792 0 2 594 60 69 ARG HB3 H 1.68 0.008 2 595 60 69 ARG HD2 H 3.151 0.005 2 596 60 69 ARG HD3 H 3.151 0.005 2 597 60 69 ARG CA C 53.872 0 1 598 60 69 ARG CB C 30.117 0 1 599 60 69 ARG N N 121.46 0.101 1 600 61 70 PRO HA H 4.341 0.001 1 601 61 70 PRO HB2 H 2.237 0.003 2 602 61 70 PRO HB3 H 1.914 0.007 2 603 61 70 PRO HD2 H 3.754 0.002 2 604 61 70 PRO HD3 H 3.568 0.002 2 605 61 70 PRO C C 177.81 0 . 606 61 70 PRO CA C 63.303 0.031 1 607 61 70 PRO CB C 31.99 0.129 1 608 61 70 PRO CD C 50.663 0 1 609 61 70 PRO CG C 27.572 0 1 610 62 71 ALA H H 8.053 0.001 1 611 62 71 ALA HA H 4.031 0.004 1 612 62 71 ALA HB H 1.28 0.002 . 613 62 71 ALA CA C 53.881 0 1 614 62 71 ALA CB C 19.866 0 1 615 62 71 ALA N N 130.583 0.236 1 stop_ save_