data_16397 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SCA7 zinc finger domain from human ataxin-7 protein ; _BMRB_accession_number 16397 _BMRB_flat_file_name bmr16397.str _Entry_type original _Submission_date 2009-07-08 _Accession_date 2009-07-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of human ataxin-7(339-397) SCA7 domain' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Ying-Hui . . 2 Atkinson Andrew R. . 3 Bonnet Jacques . . 4 Romier Christophe . . 5 Kieffer Bruno . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 468 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-18 original author . stop_ _Original_release_date 2010-10-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structural plasticity of SCA7 domains defines their differential nucleosome-binding properties.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20634802 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bonnet Jacques . . 2 Wang Ying-Hui . . 3 Spedale Gianpiero . . 4 Atkinson 'R. Andrew' . . 5 Romier Christophe . . 6 Hamiche Ali . . 7 Pijnappel 'W. W M Pim' . . 8 Timmers 'H. Th Marc' . . 9 Tora Laszlo . . 10 Devys Didier . . 11 Kieffer Bruno . . stop_ _Journal_abbreviation 'EMBO Rep.' _Journal_name_full 'EMBO reports' _Journal_volume 11 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 612 _Page_last 618 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'human ataxin-7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SCA7 domain' $entity_1 'ZINC ION' $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 'SCA7 domain' _Molecular_mass 6981.115 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'HISTONE DEUBIQUITINATION' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; GSKFLNKRLSEREFDPDIHC GVIDLDTKKPCTRSLTCKTH SLTQRRAVQGRRKRFDVLLA EHKNKTREKELIRH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LYS 4 PHE 5 LEU 6 ASN 7 LYS 8 ARG 9 LEU 10 SER 11 GLU 12 ARG 13 GLU 14 PHE 15 ASP 16 PRO 17 ASP 18 ILE 19 HIS 20 CYS 21 GLY 22 VAL 23 ILE 24 ASP 25 LEU 26 ASP 27 THR 28 LYS 29 LYS 30 PRO 31 CYS 32 THR 33 ARG 34 SER 35 LEU 36 THR 37 CYS 38 LYS 39 THR 40 HIS 41 SER 42 LEU 43 THR 44 GLN 45 ARG 46 ARG 47 ALA 48 VAL 49 GLN 50 GLY 51 ARG 52 ARG 53 LYS 54 ARG 55 PHE 56 ASP 57 VAL 58 LEU 59 LEU 60 ALA 61 GLU 62 HIS 63 LYS 64 ASN 65 LYS 66 THR 67 ARG 68 GLU 69 LYS 70 GLU 71 LEU 72 ILE 73 ARG 74 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 PDB 2KKR "Solution Structure Of Sca7 Zinc Finger Domain From Human Ata Protein" 100.00 74 100.00 100.00 7.39e-45 DBJ BAC32834 "unnamed protein product [Mus musculus]" 97.30 867 98.61 98.61 1.19e-38 DBJ BAG64969 "unnamed protein product [Homo sapiens]" 97.30 747 100.00 100.00 3.92e-39 EMBL CAA04154 "spinocerebellar ataxia 7 [Homo sapiens]" 97.30 892 100.00 100.00 2.99e-39 GB AAC19163 "ataxin-7 [Homo sapiens]" 97.30 789 100.00 100.00 2.22e-39 GB AAC39765 "ataxin-7 [Homo sapiens]" 97.30 892 100.00 100.00 2.09e-39 GB AAI37847 "Atxn7 protein [Mus musculus]" 97.30 870 98.61 98.61 1.20e-38 GB AAI66666 "Ataxin 7 [synthetic construct]" 97.30 892 100.00 100.00 2.99e-39 GB AAL84238 "ataxin-7 [Mus musculus]" 97.30 867 98.61 98.61 8.42e-39 REF NP_000324 "ataxin-7 isoform a [Homo sapiens]" 97.30 892 100.00 100.00 2.99e-39 REF NP_001121621 "ataxin-7 isoform c [Homo sapiens]" 97.30 747 100.00 100.00 3.44e-39 REF NP_001170858 "ataxin-7 isoform b [Homo sapiens]" 97.30 945 100.00 100.00 3.62e-39 REF NP_631973 "ataxin-7 [Mus musculus]" 97.30 867 98.61 98.61 1.14e-38 REF XP_001174609 "PREDICTED: ataxin-7 isoform X5 [Pan troglodytes]" 97.30 747 100.00 100.00 3.20e-39 SP O15265 "RecName: Full=Ataxin-7; AltName: Full=Spinocerebellar ataxia type 7 protein" 97.30 892 100.00 100.00 2.99e-39 SP Q8R4I1 "RecName: Full=Ataxin-7; AltName: Full=Spinocerebellar ataxia type 7 protein homolog" 97.30 867 98.61 98.61 1.14e-38 TPG DAA17075 "TPA: ataxin 7 [Bos taurus]" 97.30 974 98.61 98.61 1.24e-39 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 . _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 . _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 ATXN7 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 'BL21 [DE3]' pGEX-4T1 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 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' DTT 2 mM 'natural abundance' $entity_1 0.3 mM '[U-99% 13C; U-99% 15N]' 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 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' DTT 2 mM 'natural abundance' $entity_1 0.6 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details ATNOS/CANDID save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_AvanceIII _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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' 0.3 0.03 M pH 7.1 0.1 pH pressure 1 . atm temperature 295 0.4 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 H 1 'methyl protons' ppm 0.000 external direct . . . 1.0000 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-1H NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SCA7 domain' _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 3 LYS H H 8.502 0.020 1 2 1 3 LYS HA H 4.272 0.020 1 3 1 3 LYS HB2 H 1.849 0.020 2 4 1 3 LYS HB3 H 1.661 0.020 2 5 1 3 LYS HD2 H 1.836 0.020 2 6 1 3 LYS HD3 H 1.651 0.020 2 7 1 3 LYS HE2 H 3.208 0.020 2 8 1 3 LYS HE3 H 2.980 0.020 2 9 1 3 LYS HG2 H 1.447 0.020 2 10 1 3 LYS HG3 H 1.295 0.020 2 11 2 4 PHE H H 8.255 0.020 1 12 2 4 PHE HA H 4.617 0.020 1 13 2 4 PHE HB2 H 3.155 0.020 2 14 2 4 PHE HB3 H 2.987 0.020 2 15 2 4 PHE HD1 H 7.259 0.020 3 16 2 4 PHE HD2 H 7.259 0.020 3 17 2 4 PHE HE1 H 7.376 0.020 3 18 2 4 PHE HE2 H 7.376 0.020 3 19 2 4 PHE HZ H 7.335 0.020 1 20 3 5 LEU H H 8.122 0.020 1 21 3 5 LEU HA H 4.303 0.020 1 22 3 5 LEU HB2 H 1.608 0.020 2 23 3 5 LEU HB3 H 1.549 0.020 2 24 3 5 LEU HD1 H 0.922 0.020 . 25 3 5 LEU HD2 H 0.864 0.020 . 26 3 5 LEU HG H 1.666 0.020 1 27 4 6 ASN H H 8.342 0.020 1 28 4 6 ASN HA H 4.634 0.020 1 29 4 6 ASN HB2 H 2.860 0.020 2 30 4 6 ASN HB3 H 2.752 0.020 2 31 4 6 ASN HD21 H 7.668 0.020 2 32 4 6 ASN HD22 H 6.970 0.020 2 33 5 7 LYS H H 8.250 0.020 1 34 5 7 LYS HA H 4.280 0.020 1 35 5 7 LYS HB2 H 1.851 0.020 2 36 5 7 LYS HB3 H 1.760 0.020 2 37 5 7 LYS HD2 H 1.687 0.020 2 38 5 7 LYS HD3 H 1.687 0.020 2 39 5 7 LYS HG2 H 1.407 0.020 2 40 5 7 LYS HG3 H 1.453 0.020 2 41 6 8 ARG H H 8.411 0.020 1 42 6 8 ARG HA H 4.316 0.020 1 43 6 8 ARG HB2 H 2.077 0.020 2 44 6 8 ARG HB3 H 1.888 0.020 2 45 6 8 ARG HG2 H 1.788 0.020 2 46 6 8 ARG HG3 H 1.626 0.020 2 47 7 9 LEU H H 8.335 0.020 1 48 7 9 LEU HA H 4.290 0.020 1 49 7 9 LEU HB2 H 1.703 0.020 2 50 7 9 LEU HB3 H 1.650 0.020 2 51 7 9 LEU HD1 H 0.939 0.020 . 52 7 9 LEU HD2 H 0.882 0.020 . 53 7 9 LEU HG H 1.550 0.020 1 54 8 10 SER H H 8.283 0.020 1 55 8 10 SER HA H 4.462 0.020 1 56 8 10 SER HB2 H 3.929 0.020 2 57 8 10 SER HB3 H 3.876 0.020 2 58 9 11 GLU H H 8.305 0.020 1 59 9 11 GLU HA H 4.357 0.020 1 60 9 11 GLU HB2 H 2.120 0.020 2 61 9 11 GLU HB3 H 1.988 0.020 2 62 9 11 GLU HG2 H 2.298 0.020 2 63 9 11 GLU HG3 H 2.269 0.020 2 64 10 12 ARG H H 8.146 0.020 1 65 10 12 ARG HA H 4.385 0.020 1 66 10 12 ARG HB2 H 1.936 0.020 2 67 10 12 ARG HB3 H 1.818 0.020 2 68 10 12 ARG HD2 H 3.249 0.020 2 69 10 12 ARG HD3 H 3.249 0.020 2 70 10 12 ARG HG2 H 1.740 0.020 2 71 10 12 ARG HG3 H 1.701 0.020 2 72 11 13 GLU H H 8.463 0.020 1 73 11 13 GLU HA H 4.235 0.020 1 74 11 13 GLU HB2 H 2.075 0.020 2 75 11 13 GLU HB3 H 2.008 0.020 2 76 11 13 GLU HG2 H 2.349 0.020 2 77 11 13 GLU HG3 H 2.296 0.020 2 78 12 14 PHE H H 8.233 0.020 1 79 12 14 PHE HA H 5.004 0.020 1 80 12 14 PHE HB2 H 3.108 0.020 2 81 12 14 PHE HB3 H 2.771 0.020 2 82 12 14 PHE HD1 H 7.172 0.020 3 83 12 14 PHE HD2 H 7.172 0.020 3 84 12 14 PHE HE1 H 7.236 0.020 3 85 12 14 PHE HE2 H 7.236 0.020 3 86 13 15 ASP H H 11.165 0.020 1 87 13 15 ASP HA H 4.635 0.020 1 88 13 15 ASP HB2 H 2.549 0.020 2 89 13 15 ASP HB3 H 2.340 0.020 2 90 14 16 PRO HA H 4.117 0.020 1 91 14 16 PRO HB2 H 2.281 0.020 2 92 14 16 PRO HB3 H 1.858 0.020 2 93 14 16 PRO HD2 H 3.678 0.020 2 94 14 16 PRO HD3 H 2.916 0.020 2 95 14 16 PRO HG2 H 1.847 0.020 2 96 14 16 PRO HG3 H 1.754 0.020 2 97 15 17 ASP H H 8.340 0.020 1 98 15 17 ASP HA H 4.870 0.020 1 99 15 17 ASP HB2 H 2.598 0.020 2 100 15 17 ASP HB3 H 2.598 0.020 2 101 16 18 ILE H H 7.182 0.020 1 102 16 18 ILE HA H 4.366 0.020 1 103 16 18 ILE HB H 1.640 0.020 1 104 16 18 ILE HD1 H 0.562 0.020 . 105 16 18 ILE HG12 H 0.579 0.020 2 106 16 18 ILE HG13 H 0.389 0.020 2 107 16 18 ILE HG2 H 0.616 0.020 . 108 17 19 HIS H H 7.856 0.020 1 109 17 19 HIS HA H 5.445 0.020 1 110 17 19 HIS HB2 H 3.695 0.020 2 111 17 19 HIS HB3 H 3.165 0.020 2 112 17 19 HIS HD2 H 6.760 0.020 1 113 17 19 HIS HE1 H 7.846 0.020 1 114 18 20 CYS H H 8.373 0.020 1 115 18 20 CYS HA H 3.641 0.020 1 116 18 20 CYS HB2 H 3.191 0.020 2 117 18 20 CYS HB3 H 2.583 0.020 2 118 19 21 GLY H H 9.084 0.020 1 119 19 21 GLY HA2 H 3.967 0.020 2 120 19 21 GLY HA3 H 3.373 0.020 2 121 20 22 VAL H H 7.825 0.020 1 122 20 22 VAL HA H 3.319 0.020 1 123 20 22 VAL HB H 0.637 0.020 1 124 20 22 VAL HG1 H 0.627 0.020 . 125 20 22 VAL HG2 H 0.412 0.020 . 126 21 23 ILE H H 8.154 0.020 1 127 21 23 ILE HA H 3.470 0.020 1 128 21 23 ILE HB H 1.633 0.020 1 129 21 23 ILE HD1 H 0.577 0.020 . 130 21 23 ILE HG12 H 1.399 0.020 2 131 21 23 ILE HG13 H 0.958 0.020 2 132 21 23 ILE HG2 H 0.474 0.020 . 133 22 24 ASP H H 7.771 0.020 1 134 22 24 ASP HA H 4.542 0.020 1 135 22 24 ASP HB2 H 3.246 0.020 2 136 22 24 ASP HB3 H 2.577 0.020 2 137 23 25 LEU H H 8.731 0.020 1 138 23 25 LEU HA H 3.954 0.020 1 139 23 25 LEU HB2 H 1.752 0.020 2 140 23 25 LEU HB3 H 1.561 0.020 2 141 23 25 LEU HD1 H 0.943 0.020 . 142 23 25 LEU HD2 H 0.853 0.020 . 143 23 25 LEU HG H 1.743 0.020 1 144 24 26 ASP H H 8.514 0.020 1 145 24 26 ASP HA H 4.647 0.020 1 146 24 26 ASP HB2 H 2.814 0.020 2 147 24 26 ASP HB3 H 2.706 0.020 2 148 25 27 THR H H 8.310 0.020 1 149 25 27 THR HA H 4.238 0.020 1 150 25 27 THR HB H 4.264 0.020 1 151 25 27 THR HG2 H 1.211 0.020 . 152 26 28 LYS H H 8.328 0.020 1 153 26 28 LYS HA H 3.781 0.020 1 154 26 28 LYS HB2 H 2.108 0.020 2 155 26 28 LYS HB3 H 1.964 0.020 2 156 26 28 LYS HD2 H 1.631 0.020 2 157 26 28 LYS HD3 H 1.567 0.020 2 158 26 28 LYS HE2 H 2.992 0.020 2 159 26 28 LYS HE3 H 2.949 0.020 2 160 26 28 LYS HG2 H 1.331 0.020 2 161 26 28 LYS HG3 H 1.266 0.020 2 162 27 29 LYS H H 7.835 0.020 1 163 27 29 LYS HA H 4.678 0.020 1 164 27 29 LYS HB2 H 1.786 0.020 2 165 27 29 LYS HB3 H 1.478 0.020 2 166 27 29 LYS HD2 H 1.664 0.020 2 167 27 29 LYS HD3 H 1.440 0.020 2 168 27 29 LYS HE2 H 2.994 0.020 2 169 27 29 LYS HE3 H 2.994 0.020 2 170 27 29 LYS HG2 H 1.465 0.020 2 171 27 29 LYS HG3 H 1.338 0.020 2 172 28 30 PRO HA H 3.645 0.020 1 173 28 30 PRO HB2 H 1.179 0.020 2 174 28 30 PRO HB3 H 0.482 0.020 2 175 28 30 PRO HD2 H 3.520 0.020 2 176 28 30 PRO HD3 H 3.432 0.020 2 177 28 30 PRO HG2 H 1.450 0.020 2 178 28 30 PRO HG3 H 1.379 0.020 2 179 29 31 CYS H H 8.139 0.020 1 180 29 31 CYS HA H 4.144 0.020 1 181 29 31 CYS HB2 H 2.966 0.020 2 182 29 31 CYS HB3 H 2.861 0.020 2 183 30 32 THR H H 8.220 0.020 1 184 30 32 THR HA H 4.447 0.020 1 185 30 32 THR HB H 4.064 0.020 1 186 30 32 THR HG1 H 7.732 0.020 1 187 30 32 THR HG2 H 0.895 0.020 . 188 31 33 ARG H H 8.606 0.020 1 189 31 33 ARG HA H 4.581 0.020 1 190 31 33 ARG HB2 H 2.449 0.020 2 191 31 33 ARG HB3 H 2.154 0.020 2 192 31 33 ARG HD2 H 3.610 0.020 2 193 31 33 ARG HD3 H 3.440 0.020 2 194 31 33 ARG HG2 H 2.027 0.020 2 195 31 33 ARG HG3 H 1.806 0.020 2 196 32 34 SER H H 8.258 0.020 1 197 32 34 SER HA H 4.780 0.020 1 198 32 34 SER HB2 H 4.311 0.020 2 199 32 34 SER HB3 H 4.035 0.020 2 200 33 35 LEU H H 7.573 0.020 1 201 33 35 LEU HA H 3.914 0.020 1 202 33 35 LEU HB2 H 1.421 0.020 2 203 33 35 LEU HB3 H 1.241 0.020 2 204 33 35 LEU HD1 H 0.648 0.020 . 205 33 35 LEU HD2 H 0.648 0.020 . 206 33 35 LEU HG H 1.531 0.020 1 207 34 36 THR H H 7.501 0.020 1 208 34 36 THR HA H 4.139 0.020 1 209 34 36 THR HB H 4.641 0.020 1 210 34 36 THR HG2 H 1.102 0.020 . 211 35 37 CYS H H 7.166 0.020 1 212 35 37 CYS HA H 3.970 0.020 1 213 35 37 CYS HB2 H 3.381 0.020 2 214 35 37 CYS HB3 H 3.144 0.020 2 215 36 38 LYS H H 8.176 0.020 1 216 36 38 LYS HA H 4.405 0.020 1 217 36 38 LYS HB2 H 1.986 0.020 2 218 36 38 LYS HB3 H 1.783 0.020 2 219 36 38 LYS HD2 H 1.733 0.020 2 220 36 38 LYS HD3 H 1.733 0.020 2 221 36 38 LYS HE2 H 3.222 0.020 2 222 36 38 LYS HE3 H 3.070 0.020 2 223 36 38 LYS HG2 H 1.668 0.020 2 224 36 38 LYS HG3 H 1.556 0.020 2 225 37 39 THR H H 9.209 0.020 1 226 37 39 THR HA H 3.907 0.020 1 227 37 39 THR HB H 3.467 0.020 1 228 37 39 THR HG2 H 0.566 0.020 . 229 38 40 HIS H H 8.336 0.020 1 230 38 40 HIS HA H 4.806 0.020 1 231 38 40 HIS HB2 H 2.971 0.020 2 232 38 40 HIS HB3 H 2.860 0.020 2 233 38 40 HIS HD2 H 7.202 0.020 1 234 38 40 HIS HE1 H 7.961 0.020 1 235 39 41 SER H H 9.107 0.020 1 236 39 41 SER HA H 4.467 0.020 1 237 39 41 SER HB2 H 4.440 0.020 2 238 39 41 SER HB3 H 4.100 0.020 2 239 40 42 LEU H H 9.107 0.020 1 240 40 42 LEU HA H 3.905 0.020 1 241 40 42 LEU HB2 H 1.791 0.020 2 242 40 42 LEU HB3 H 1.649 0.020 2 243 40 42 LEU HD1 H 1.084 0.020 . 244 40 42 LEU HD2 H 1.044 0.020 . 245 40 42 LEU HG H 1.672 0.020 1 246 41 43 THR H H 8.108 0.020 1 247 41 43 THR HA H 3.762 0.020 1 248 41 43 THR HB H 4.035 0.020 1 249 41 43 THR HG2 H 1.214 0.020 . 250 42 44 GLN H H 7.741 0.020 1 251 42 44 GLN HA H 3.965 0.020 1 252 42 44 GLN HB2 H 2.302 0.020 2 253 42 44 GLN HB3 H 1.946 0.020 2 254 42 44 GLN HE21 H 7.640 0.020 2 255 42 44 GLN HE22 H 7.121 0.020 2 256 42 44 GLN HG2 H 2.459 0.020 2 257 42 44 GLN HG3 H 2.292 0.020 2 258 43 45 ARG H H 8.358 0.020 1 259 43 45 ARG HA H 3.518 0.020 1 260 43 45 ARG HB2 H 1.421 0.020 2 261 43 45 ARG HB3 H 0.762 0.020 2 262 43 45 ARG HD2 H 3.886 0.020 2 263 43 45 ARG HD3 H 3.270 0.020 2 264 43 45 ARG HE H 5.811 0.020 1 265 43 45 ARG HG2 H 2.192 0.020 2 266 43 45 ARG HG3 H 1.279 0.020 2 267 44 46 ARG H H 8.503 0.020 1 268 44 46 ARG HA H 3.624 0.020 1 269 44 46 ARG HB2 H 1.984 0.020 2 270 44 46 ARG HB3 H 1.773 0.020 2 271 44 46 ARG HD2 H 3.201 0.020 2 272 44 46 ARG HD3 H 3.052 0.020 2 273 44 46 ARG HE H 8.645 0.020 1 274 44 46 ARG HG2 H 1.827 0.020 2 275 44 46 ARG HG3 H 1.796 0.020 2 276 45 47 ALA H H 7.056 0.020 1 277 45 47 ALA HA H 4.338 0.020 1 278 45 47 ALA HB H 1.478 0.020 . 279 46 48 VAL H H 6.753 0.020 1 280 46 48 VAL HA H 3.751 0.020 1 281 46 48 VAL HB H 1.963 0.020 1 282 46 48 VAL HG1 H 1.147 0.020 . 283 46 48 VAL HG2 H 1.089 0.020 . 284 47 49 GLN H H 9.043 0.020 1 285 47 49 GLN HA H 4.554 0.020 1 286 47 49 GLN HB2 H 2.239 0.020 2 287 47 49 GLN HB3 H 2.034 0.020 2 288 47 49 GLN HE21 H 7.512 0.020 2 289 47 49 GLN HE22 H 6.941 0.020 2 290 47 49 GLN HG2 H 2.528 0.020 2 291 47 49 GLN HG3 H 2.489 0.020 2 292 48 50 GLY H H 8.473 0.020 1 293 48 50 GLY HA2 H 4.199 0.020 2 294 48 50 GLY HA3 H 3.686 0.020 2 295 49 51 ARG H H 8.427 0.020 1 296 49 51 ARG HA H 4.309 0.020 1 297 49 51 ARG HB2 H 2.077 0.020 2 298 49 51 ARG HB3 H 1.890 0.020 2 299 49 51 ARG HD2 H 3.517 0.020 2 300 49 51 ARG HD3 H 3.037 0.020 2 301 49 51 ARG HE H 8.115 0.020 1 302 49 51 ARG HG2 H 1.832 0.020 2 303 49 51 ARG HG3 H 1.525 0.020 2 304 49 51 ARG HH11 H 8.387 0.020 2 305 49 51 ARG HH12 H 7.580 0.020 2 306 49 51 ARG HH21 H 8.462 0.020 2 307 49 51 ARG HH22 H 6.726 0.020 2 308 50 52 ARG H H 10.383 0.020 1 309 50 52 ARG HA H 4.146 0.020 1 310 50 52 ARG HB2 H 2.154 0.020 2 311 50 52 ARG HB3 H 1.893 0.020 2 312 50 52 ARG HD2 H 3.204 0.020 2 313 50 52 ARG HD3 H 3.204 0.020 2 314 50 52 ARG HG2 H 1.665 0.020 2 315 50 52 ARG HG3 H 1.613 0.020 2 316 51 53 LYS H H 7.371 0.020 1 317 51 53 LYS HA H 4.497 0.020 1 318 51 53 LYS HB2 H 1.860 0.020 2 319 51 53 LYS HB3 H 1.422 0.020 2 320 51 53 LYS HD2 H 1.470 0.020 2 321 51 53 LYS HD3 H 1.536 0.020 2 322 51 53 LYS HE2 H 2.878 0.020 2 323 51 53 LYS HE3 H 2.878 0.020 2 324 51 53 LYS HG2 H 1.407 0.020 2 325 51 53 LYS HG3 H 1.333 0.020 2 326 52 54 ARG H H 8.334 0.020 1 327 52 54 ARG HA H 4.217 0.020 1 328 52 54 ARG HB2 H 2.136 0.020 2 329 52 54 ARG HB3 H 1.919 0.020 2 330 52 54 ARG HD2 H 3.371 0.020 2 331 52 54 ARG HD3 H 3.371 0.020 2 332 52 54 ARG HG2 H 1.922 0.020 2 333 52 54 ARG HG3 H 1.847 0.020 2 334 53 55 PHE H H 9.379 0.020 1 335 53 55 PHE HA H 3.927 0.020 1 336 53 55 PHE HB2 H 3.504 0.020 2 337 53 55 PHE HB3 H 3.026 0.020 2 338 53 55 PHE HD1 H 7.119 0.020 3 339 53 55 PHE HD2 H 7.119 0.020 3 340 53 55 PHE HE1 H 7.343 0.020 3 341 53 55 PHE HE2 H 7.343 0.020 3 342 53 55 PHE HZ H 7.525 0.020 1 343 54 56 ASP H H 8.988 0.020 1 344 54 56 ASP HA H 3.970 0.020 1 345 54 56 ASP HB2 H 2.691 0.020 2 346 54 56 ASP HB3 H 2.475 0.020 2 347 55 57 VAL H H 7.143 0.020 1 348 55 57 VAL HA H 3.737 0.020 1 349 55 57 VAL HB H 2.210 0.020 1 350 55 57 VAL HG1 H 1.027 0.020 . 351 55 57 VAL HG2 H 0.943 0.020 . 352 56 58 LEU H H 7.670 0.020 1 353 56 58 LEU HA H 3.914 0.020 1 354 56 58 LEU HB2 H 1.668 0.020 2 355 56 58 LEU HB3 H 1.379 0.020 2 356 56 58 LEU HD1 H 0.645 0.020 . 357 56 58 LEU HD2 H 0.934 0.020 . 358 56 58 LEU HG H 1.035 0.020 1 359 57 59 LEU H H 8.661 0.020 1 360 57 59 LEU HA H 3.734 0.020 1 361 57 59 LEU HB2 H 1.415 0.020 2 362 57 59 LEU HB3 H 0.645 0.020 2 363 57 59 LEU HD1 H 1.368 0.020 . 364 57 59 LEU HD2 H 0.755 0.020 . 365 57 59 LEU HG H 0.889 0.020 1 366 58 60 ALA H H 7.317 0.020 1 367 58 60 ALA HA H 4.040 0.020 1 368 58 60 ALA HB H 1.501 0.020 . 369 59 61 GLU H H 8.062 0.020 1 370 59 61 GLU HA H 4.036 0.020 1 371 59 61 GLU HB2 H 2.089 0.020 2 372 59 61 GLU HB3 H 1.988 0.020 2 373 59 61 GLU HG2 H 2.544 0.020 2 374 59 61 GLU HG3 H 2.186 0.020 2 375 60 62 HIS H H 8.158 0.020 1 376 60 62 HIS HA H 4.322 0.020 1 377 60 62 HIS HB2 H 3.341 0.020 2 378 60 62 HIS HB3 H 3.181 0.020 2 379 60 62 HIS HD2 H 6.778 0.020 1 380 60 62 HIS HE1 H 7.853 0.020 1 381 61 63 LYS H H 8.413 0.020 1 382 61 63 LYS HA H 3.939 0.020 1 383 61 63 LYS HB2 H 1.851 0.020 2 384 61 63 LYS HB3 H 1.831 0.020 2 385 61 63 LYS HD2 H 1.673 0.020 2 386 61 63 LYS HD3 H 1.553 0.020 2 387 61 63 LYS HE2 H 2.993 0.020 2 388 61 63 LYS HE3 H 2.949 0.020 2 389 61 63 LYS HG2 H 1.662 0.020 2 390 61 63 LYS HG3 H 1.458 0.020 2 391 62 64 ASN H H 7.962 0.020 1 392 62 64 ASN HA H 4.568 0.020 1 393 62 64 ASN HB2 H 2.871 0.020 2 394 62 64 ASN HB3 H 2.834 0.020 2 395 62 64 ASN HD21 H 7.653 0.020 2 396 62 64 ASN HD22 H 6.940 0.020 2 397 63 65 LYS H H 7.924 0.020 1 398 63 65 LYS HA H 4.213 0.020 1 399 63 65 LYS HB2 H 1.891 0.020 2 400 63 65 LYS HB3 H 1.865 0.020 2 401 63 65 LYS HD2 H 1.850 0.020 2 402 63 65 LYS HD3 H 1.671 0.020 2 403 63 65 LYS HE2 H 2.996 0.020 2 404 63 65 LYS HE3 H 2.996 0.020 2 405 63 65 LYS HG2 H 1.530 0.020 2 406 63 65 LYS HG3 H 1.447 0.020 2 407 64 66 THR H H 7.922 0.020 1 408 64 66 THR HA H 4.157 0.020 1 409 64 66 THR HB H 4.198 0.020 1 410 64 66 THR HG2 H 1.134 0.020 . 411 65 67 ARG H H 7.981 0.020 1 412 65 67 ARG HA H 4.255 0.020 1 413 65 67 ARG HB2 H 1.902 0.020 2 414 65 67 ARG HB3 H 1.847 0.020 2 415 65 67 ARG HD2 H 3.215 0.020 2 416 65 67 ARG HD3 H 3.215 0.020 2 417 65 67 ARG HG2 H 1.683 0.020 2 418 65 67 ARG HG3 H 1.643 0.020 2 419 66 68 GLU H H 8.264 0.020 1 420 66 68 GLU HA H 4.162 0.020 1 421 66 68 GLU HB2 H 2.062 0.020 2 422 66 68 GLU HB3 H 2.000 0.020 2 423 66 68 GLU HG2 H 2.337 0.020 2 424 66 68 GLU HG3 H 2.260 0.020 2 425 67 69 LYS H H 8.140 0.020 1 426 67 69 LYS HA H 4.233 0.020 1 427 67 69 LYS HB2 H 1.859 0.020 2 428 67 69 LYS HB3 H 1.815 0.020 2 429 67 69 LYS HD2 H 1.498 0.020 2 430 67 69 LYS HD3 H 1.443 0.020 2 431 67 69 LYS HE2 H 3.009 0.020 2 432 67 69 LYS HE3 H 3.009 0.020 2 433 67 69 LYS HG2 H 1.756 0.020 2 434 67 69 LYS HG3 H 1.700 0.020 2 435 68 70 GLU H H 8.208 0.020 1 436 68 70 GLU HA H 4.223 0.020 1 437 68 70 GLU HB2 H 2.048 0.020 2 438 68 70 GLU HB3 H 1.980 0.020 2 439 68 70 GLU HG2 H 2.319 0.020 2 440 68 70 GLU HG3 H 2.240 0.020 2 441 69 71 LEU H H 8.099 0.020 1 442 69 71 LEU HA H 4.312 0.020 1 443 69 71 LEU HB2 H 1.664 0.020 2 444 69 71 LEU HB3 H 1.582 0.020 2 445 69 71 LEU HD1 H 0.925 0.020 . 446 69 71 LEU HD2 H 0.869 0.020 . 447 69 71 LEU HG H 1.547 0.020 1 448 70 72 ILE H H 7.985 0.020 1 449 70 72 ILE HA H 4.116 0.020 1 450 70 72 ILE HB H 1.825 0.020 1 451 70 72 ILE HD1 H 0.853 0.020 . 452 70 72 ILE HG12 H 1.466 0.020 2 453 70 72 ILE HG13 H 1.186 0.020 2 454 70 72 ILE HG2 H 0.797 0.020 . 455 71 73 ARG H H 8.324 0.020 1 456 71 73 ARG HA H 4.346 0.020 1 457 71 73 ARG HB2 H 1.835 0.020 2 458 71 73 ARG HB3 H 1.720 0.020 2 459 71 73 ARG HD2 H 3.192 0.020 2 460 71 73 ARG HD3 H 3.192 0.020 2 461 71 73 ARG HG2 H 1.635 0.020 2 462 71 73 ARG HG3 H 1.590 0.020 2 463 72 74 HIS H H 8.076 0.020 1 464 72 74 HIS HA H 4.462 0.020 1 465 72 74 HIS HB2 H 3.200 0.020 2 466 72 74 HIS HB3 H 3.057 0.020 2 467 72 74 HIS HD2 H 7.153 0.020 1 468 72 74 HIS HE1 H 8.262 0.020 1 stop_ save_