data_25145 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the B1 box monomer of the tripartite 19 from human. ; _BMRB_accession_number 25145 _BMRB_flat_file_name bmr25145.str _Entry_type original _Submission_date 2014-08-12 _Accession_date 2014-08-12 _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 Huang Shu-Yu . . 2 Naik Mandar T. . 3 Wang Ying-Hui . . 4 Huang Tai-Huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 293 "13C chemical shifts" 195 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-11 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25143 'RING finger of the tripartite 19' stop_ _Original_release_date 2014-08-20 save_ ############################# # Citation for this entry # ############################# save_PML_B1_box_monomer _Saveframe_category entry_citation _Citation_full . _Citation_title ; The RING domain of human promyelocytic leukemia protein (PML). ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25627356 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang Shu-Yu Y. . 2 Chang Chi-Fon F. . 3 Fang Pei-Ju J. . 4 Naik Mandar T. . 5 Guntert Peter . . 6 Shih Hsiu-Ming M. . 7 Huang Tai-Huang H. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 61 _Journal_issue 2 _Journal_ISSN 1573-5001 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 173 _Page_last 180 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'B1 box monomer of the tripartite 19' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_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 entity_1 _Molecular_mass 5941.833 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 51 _Mol_residue_sequence ; GSRQIVDAQAVCTRCKESAD FWCFECEQLLCAKCFEAHQW FLKHEARPLAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 118 GLY 2 119 SER 3 120 ARG 4 121 GLN 5 122 ILE 6 123 VAL 7 124 ASP 8 125 ALA 9 126 GLN 10 127 ALA 11 128 VAL 12 129 CYS 13 130 THR 14 131 ARG 15 132 CYS 16 133 LYS 17 134 GLU 18 135 SER 19 136 ALA 20 137 ASP 21 138 PHE 22 139 TRP 23 140 CYS 24 141 PHE 25 142 GLU 26 143 CYS 27 144 GLU 28 145 GLN 29 146 LEU 30 147 LEU 31 148 CYS 32 149 ALA 33 150 LYS 34 151 CYS 35 152 PHE 36 153 GLU 37 154 ALA 38 155 HIS 39 156 GLN 40 157 TRP 41 158 PHE 42 159 LEU 43 160 LYS 44 161 HIS 45 162 GLU 46 163 ALA 47 164 ARG 48 165 PRO 49 166 LEU 50 167 ALA 51 168 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 $entity_1 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 $entity_1 'recombinant technology' . . . . pGEX4T-1 $entity_ZN 'obtained from a vendor' . . . . . 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 $entity_1 1 mM '[U-99% 13C; U-99% 15N]' TRIS 25 mM '[U-99% 2H]' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' $entity_ZN 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' TRIS 25 mM '[U-99% 2H]' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' $entity_ZN 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.1 mM 'natural abundance' TRIS 25 mM '[U-99% 2H]' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' $entity_ZN 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.26 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 1.2009.0721.18 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Torsion angles prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Uniform NMR System' _Field_strength 600 _Details 'equipped with a cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Uniform NMR System' _Field_strength 800 _Details 'equipped with a cryoprobe' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_3 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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 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 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D 1H-15N TOCSY' '3D C(CO)NH' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 118 1 GLY HA2 H 3.885 0.040 2 2 118 1 GLY HA3 H 3.885 0.040 2 3 118 1 GLY CA C 43.468 0.400 1 4 119 2 SER HA H 4.516 0.040 1 5 119 2 SER HB2 H 3.873 0.040 2 6 119 2 SER HB3 H 3.873 0.040 2 7 119 2 SER C C 174.373 0.400 1 8 119 2 SER CA C 58.252 0.400 1 9 119 2 SER CB C 63.971 0.400 1 10 120 3 ARG H H 8.443 0.040 1 11 120 3 ARG HA H 4.274 0.040 1 12 120 3 ARG HB2 H 1.751 0.040 2 13 120 3 ARG HB3 H 1.609 0.040 2 14 120 3 ARG HG2 H 1.504 0.040 2 15 120 3 ARG HG3 H 1.504 0.040 2 16 120 3 ARG HD2 H 3.104 0.040 2 17 120 3 ARG HD3 H 3.104 0.040 2 18 120 3 ARG C C 175.956 0.400 1 19 120 3 ARG CA C 56.338 0.400 1 20 120 3 ARG CB C 30.828 0.400 1 21 120 3 ARG CG C 27.041 0.400 1 22 120 3 ARG CD C 43.233 0.400 1 23 120 3 ARG N N 122.929 0.400 1 24 121 4 GLN H H 8.402 0.040 1 25 121 4 GLN HA H 4.255 0.040 1 26 121 4 GLN HB2 H 1.963 0.040 2 27 121 4 GLN HB3 H 1.963 0.040 2 28 121 4 GLN HG2 H 2.245 0.040 2 29 121 4 GLN HG3 H 2.245 0.040 2 30 121 4 GLN HE21 H 6.805 0.040 2 31 121 4 GLN HE22 H 7.456 0.040 2 32 121 4 GLN C C 175.601 0.400 1 33 121 4 GLN CA C 55.860 0.400 1 34 121 4 GLN CB C 29.407 0.400 1 35 121 4 GLN CG C 33.872 0.400 1 36 121 4 GLN N N 122.311 0.400 1 37 121 4 GLN NE2 N 112.410 0.400 1 38 122 5 ILE H H 8.134 0.040 1 39 122 5 ILE HA H 4.087 0.040 1 40 122 5 ILE HB H 1.767 0.040 1 41 122 5 ILE HG12 H 1.400 0.040 2 42 122 5 ILE HG13 H 1.091 0.040 2 43 122 5 ILE HG2 H 0.813 0.040 1 44 122 5 ILE HD1 H 0.787 0.040 1 45 122 5 ILE C C 176.028 0.400 1 46 122 5 ILE CA C 60.997 0.400 1 47 122 5 ILE CB C 38.487 0.400 1 48 122 5 ILE CG1 C 27.224 0.400 1 49 122 5 ILE CG2 C 17.475 0.400 1 50 122 5 ILE CD1 C 12.664 0.400 1 51 122 5 ILE N N 122.800 0.400 1 52 123 6 VAL H H 8.093 0.040 1 53 123 6 VAL HA H 4.063 0.040 1 54 123 6 VAL HB H 2.005 0.040 1 55 123 6 VAL HG1 H 0.861 0.040 2 56 123 6 VAL HG2 H 0.850 0.040 2 57 123 6 VAL C C 175.544 0.400 1 58 123 6 VAL CA C 62.081 0.400 1 59 123 6 VAL CB C 32.741 0.400 1 60 123 6 VAL CG1 C 21.152 0.400 2 61 123 6 VAL CG2 C 20.376 0.400 2 62 123 6 VAL N N 123.781 0.400 1 63 124 7 ASP H H 8.218 0.040 1 64 124 7 ASP HA H 4.539 0.040 1 65 124 7 ASP HB2 H 2.680 0.040 2 66 124 7 ASP HB3 H 2.598 0.040 2 67 124 7 ASP C C 175.736 0.400 1 68 124 7 ASP CA C 54.182 0.400 1 69 124 7 ASP CB C 41.273 0.400 1 70 124 7 ASP N N 124.076 0.400 1 71 125 8 ALA H H 8.180 0.040 1 72 125 8 ALA HA H 4.228 0.040 1 73 125 8 ALA HB H 1.381 0.040 1 74 125 8 ALA C C 177.525 0.400 1 75 125 8 ALA CA C 52.807 0.400 1 76 125 8 ALA CB C 19.142 0.400 1 77 125 8 ALA N N 124.017 0.400 1 78 126 9 GLN H H 8.236 0.040 1 79 126 9 GLN HA H 4.275 0.040 1 80 126 9 GLN HB2 H 1.969 0.040 2 81 126 9 GLN HB3 H 1.969 0.040 2 82 126 9 GLN HG2 H 2.327 0.040 2 83 126 9 GLN HG3 H 2.327 0.040 2 84 126 9 GLN HE21 H 6.827 0.040 2 85 126 9 GLN HE22 H 7.566 0.040 2 86 126 9 GLN C C 175.476 0.400 1 87 126 9 GLN CA C 55.585 0.400 1 88 126 9 GLN CB C 29.361 0.400 1 89 126 9 GLN CG C 33.960 0.400 1 90 126 9 GLN N N 118.017 0.400 1 91 126 9 GLN NE2 N 112.557 0.400 1 92 127 10 ALA H H 8.190 0.040 1 93 127 10 ALA HA H 4.384 0.040 1 94 127 10 ALA HB H 1.309 0.040 1 95 127 10 ALA C C 176.877 0.400 1 96 127 10 ALA CA C 51.931 0.400 1 97 127 10 ALA CB C 19.383 0.400 1 98 127 10 ALA N N 125.934 0.400 1 99 128 11 VAL H H 8.090 0.040 1 100 128 11 VAL HA H 4.534 0.040 1 101 128 11 VAL HB H 1.840 0.040 1 102 128 11 VAL HG1 H 0.796 0.040 2 103 128 11 VAL HG2 H 0.786 0.040 2 104 128 11 VAL C C 173.782 0.400 1 105 128 11 VAL CA C 59.740 0.400 1 106 128 11 VAL CB C 34.861 0.400 1 107 128 11 VAL CG1 C 21.465 0.400 2 108 128 11 VAL CG2 C 18.814 0.400 2 109 128 11 VAL N N 119.245 0.400 1 110 129 12 CYS H H 9.321 0.040 1 111 129 12 CYS HA H 3.834 0.040 1 112 129 12 CYS HB2 H 3.255 0.040 2 113 129 12 CYS HB3 H 2.704 0.040 2 114 129 12 CYS CA C 59.306 0.400 1 115 129 12 CYS CB C 31.145 0.400 1 116 129 12 CYS N N 124.764 0.400 1 117 130 13 THR HA H 4.057 0.040 1 118 130 13 THR HB H 4.348 0.040 1 119 130 13 THR HG2 H 1.626 0.040 1 120 130 13 THR C C 174.475 0.400 1 121 130 13 THR CA C 65.880 0.400 1 122 130 13 THR CB C 69.861 0.400 1 123 130 13 THR CG2 C 22.865 0.400 1 124 131 14 ARG H H 8.576 0.040 1 125 131 14 ARG HA H 4.227 0.040 1 126 131 14 ARG HB2 H 1.963 0.040 2 127 131 14 ARG HB3 H 1.963 0.040 2 128 131 14 ARG HG2 H 1.725 0.040 2 129 131 14 ARG HG3 H 1.725 0.040 2 130 131 14 ARG HD2 H 3.220 0.040 2 131 131 14 ARG HD3 H 3.220 0.040 2 132 131 14 ARG C C 177.105 0.400 1 133 131 14 ARG CA C 58.600 0.400 1 134 131 14 ARG CB C 30.268 0.400 1 135 131 14 ARG CG C 26.757 0.400 1 136 131 14 ARG CD C 43.348 0.400 1 137 131 14 ARG N N 121.766 0.400 1 138 132 15 CYS H H 8.114 0.040 1 139 132 15 CYS HA H 4.902 0.040 1 140 132 15 CYS HB2 H 3.229 0.040 2 141 132 15 CYS HB3 H 2.313 0.040 2 142 132 15 CYS C C 175.979 0.400 1 143 132 15 CYS CA C 58.973 0.400 1 144 132 15 CYS CB C 32.854 0.400 1 145 132 15 CYS N N 118.032 0.400 1 146 133 16 LYS H H 7.906 0.040 1 147 133 16 LYS HA H 4.144 0.040 1 148 133 16 LYS HB2 H 2.182 0.040 2 149 133 16 LYS HB3 H 2.044 0.040 2 150 133 16 LYS HG2 H 1.286 0.040 2 151 133 16 LYS HG3 H 1.408 0.040 2 152 133 16 LYS HD2 H 1.592 0.040 2 153 133 16 LYS HD3 H 1.724 0.040 2 154 133 16 LYS HE2 H 2.981 0.040 2 155 133 16 LYS HE3 H 2.981 0.040 2 156 133 16 LYS C C 175.858 0.400 1 157 133 16 LYS CA C 58.420 0.400 1 158 133 16 LYS CB C 29.451 0.400 1 159 133 16 LYS CG C 25.468 0.400 1 160 133 16 LYS CD C 28.529 0.400 1 161 133 16 LYS CE C 42.341 0.400 1 162 133 16 LYS N N 116.801 0.400 1 163 134 17 GLU H H 8.320 0.040 1 164 134 17 GLU HA H 4.507 0.040 1 165 134 17 GLU HB2 H 2.267 0.040 2 166 134 17 GLU HB3 H 2.075 0.040 2 167 134 17 GLU HG2 H 2.621 0.040 2 168 134 17 GLU HG3 H 2.474 0.040 2 169 134 17 GLU C C 175.591 0.400 1 170 134 17 GLU CA C 56.441 0.400 1 171 134 17 GLU CB C 30.207 0.400 1 172 134 17 GLU CG C 37.532 0.400 1 173 134 17 GLU N N 120.542 0.400 1 174 135 18 SER H H 8.743 0.040 1 175 135 18 SER HA H 4.200 0.040 1 176 135 18 SER HB2 H 3.906 0.040 2 177 135 18 SER HB3 H 3.864 0.040 2 178 135 18 SER C C 173.845 0.400 1 179 135 18 SER CA C 60.404 0.400 1 180 135 18 SER CB C 62.981 0.400 1 181 135 18 SER N N 115.552 0.400 1 182 136 19 ALA H H 8.010 0.001 1 183 136 19 ALA HA H 3.877 0.040 1 184 136 19 ALA HB H 1.061 0.040 1 185 136 19 ALA C C 174.859 0.400 1 186 136 19 ALA CA C 51.948 0.400 1 187 136 19 ALA CB C 21.189 0.400 1 188 136 19 ALA N N 123.966 0.400 1 189 137 20 ASP H H 8.258 0.040 1 190 137 20 ASP HA H 4.874 0.040 1 191 137 20 ASP HB2 H 2.179 0.040 2 192 137 20 ASP HB3 H 2.277 0.040 2 193 137 20 ASP C C 174.877 0.400 1 194 137 20 ASP CA C 55.116 0.400 1 195 137 20 ASP CB C 46.980 0.400 1 196 137 20 ASP N N 117.152 0.400 1 197 138 21 PHE H H 8.615 0.040 1 198 138 21 PHE HA H 5.002 0.040 1 199 138 21 PHE HB2 H 2.303 0.040 2 200 138 21 PHE HB3 H 2.222 0.040 2 201 138 21 PHE HD1 H 6.536 0.040 3 202 138 21 PHE HD2 H 6.391 0.040 3 203 138 21 PHE HE1 H 7.046 0.040 3 204 138 21 PHE HE2 H 7.046 0.040 3 205 138 21 PHE HZ H 7.181 0.040 1 206 138 21 PHE C C 173.297 0.400 1 207 138 21 PHE CA C 57.244 0.400 1 208 138 21 PHE CB C 44.932 0.400 1 209 138 21 PHE N N 118.430 0.400 1 210 139 22 TRP H H 9.008 0.040 1 211 139 22 TRP HA H 5.355 0.040 1 212 139 22 TRP HB2 H 2.941 0.004 2 213 139 22 TRP HB3 H 2.806 0.040 2 214 139 22 TRP HD1 H 5.972 0.040 1 215 139 22 TRP HE1 H 9.561 0.040 1 216 139 22 TRP HE3 H 7.248 0.040 1 217 139 22 TRP HZ2 H 7.419 0.040 1 218 139 22 TRP HZ3 H 6.919 0.040 1 219 139 22 TRP HH2 H 7.072 0.040 1 220 139 22 TRP C C 174.113 0.400 1 221 139 22 TRP CA C 55.168 0.400 1 222 139 22 TRP CB C 33.026 0.400 1 223 139 22 TRP N N 121.157 0.400 1 224 139 22 TRP NE1 N 128.599 0.400 1 225 140 23 CYS H H 7.982 0.040 1 226 140 23 CYS HA H 4.653 0.040 1 227 140 23 CYS HB2 H 2.684 0.040 2 228 140 23 CYS HB3 H 2.322 0.040 2 229 140 23 CYS C C 175.996 0.400 1 230 140 23 CYS CA C 58.057 0.400 1 231 140 23 CYS CB C 29.985 0.400 1 232 140 23 CYS N N 126.488 0.400 1 233 141 24 PHE H H 8.623 0.040 1 234 141 24 PHE HA H 4.054 0.040 1 235 141 24 PHE HB2 H 3.118 0.040 2 236 141 24 PHE HB3 H 3.239 0.040 2 237 141 24 PHE HE1 H 7.463 0.040 3 238 141 24 PHE HE2 H 7.463 0.040 3 239 141 24 PHE C C 176.492 0.400 1 240 141 24 PHE CA C 60.989 0.400 1 241 141 24 PHE CB C 39.427 0.400 1 242 141 24 PHE N N 127.320 0.400 1 243 142 25 GLU H H 8.441 0.040 1 244 142 25 GLU HA H 4.050 0.040 1 245 142 25 GLU HB2 H 1.289 0.040 2 246 142 25 GLU HB3 H 0.927 0.040 2 247 142 25 GLU HG2 H 2.061 0.040 2 248 142 25 GLU HG3 H 1.894 0.040 2 249 142 25 GLU C C 178.790 0.400 1 250 142 25 GLU CA C 59.490 0.400 1 251 142 25 GLU CB C 29.245 0.400 1 252 142 25 GLU CG C 37.618 0.400 1 253 142 25 GLU N N 121.219 0.400 1 254 143 26 CYS H H 9.125 0.040 1 255 143 26 CYS HA H 4.097 0.040 1 256 143 26 CYS HB2 H 3.011 0.040 2 257 143 26 CYS HB3 H 2.629 0.040 2 258 143 26 CYS C C 175.405 0.400 1 259 143 26 CYS CA C 62.325 0.400 1 260 143 26 CYS CB C 29.885 0.400 1 261 143 26 CYS N N 121.077 0.400 1 262 144 27 GLU H H 7.450 0.040 1 263 144 27 GLU HB2 H 2.238 0.040 2 264 144 27 GLU HB3 H 2.121 0.040 2 265 144 27 GLU HG2 H 2.127 0.040 2 266 144 27 GLU HG3 H 2.127 0.040 2 267 144 27 GLU C C 175.136 0.400 1 268 144 27 GLU CA C 56.911 0.400 1 269 144 27 GLU CB C 26.645 0.400 1 270 144 27 GLU CG C 37.272 0.400 1 271 144 27 GLU N N 115.953 0.400 1 272 145 28 GLN H H 6.087 0.010 1 273 145 28 GLN HA H 4.614 0.040 1 274 145 28 GLN HB2 H 1.398 0.040 2 275 145 28 GLN HB3 H 1.398 0.040 2 276 145 28 GLN HG2 H 2.403 0.040 2 277 145 28 GLN HG3 H 2.403 0.040 2 278 145 28 GLN HE21 H 7.277 0.040 2 279 145 28 GLN HE22 H 6.549 0.040 2 280 145 28 GLN C C 174.620 0.400 1 281 145 28 GLN CA C 54.350 0.400 1 282 145 28 GLN CB C 33.406 0.400 1 283 145 28 GLN CG C 34.060 0.400 1 284 145 28 GLN N N 127.950 0.400 1 285 145 28 GLN NE2 N 108.769 0.400 1 286 146 29 LEU H H 8.176 0.040 1 287 146 29 LEU HA H 5.258 0.040 1 288 146 29 LEU HB2 H 2.143 0.040 2 289 146 29 LEU HB3 H 1.147 0.040 2 290 146 29 LEU HG H 1.044 0.040 1 291 146 29 LEU HD1 H 1.031 0.040 2 292 146 29 LEU HD2 H 1.007 0.040 2 293 146 29 LEU C C 177.273 0.400 1 294 146 29 LEU CA C 53.666 0.400 1 295 146 29 LEU CB C 44.338 0.400 1 296 146 29 LEU CG C 26.641 0.400 1 297 146 29 LEU CD1 C 25.759 0.400 2 298 146 29 LEU CD2 C 25.762 0.400 2 299 146 29 LEU N N 123.287 0.400 1 300 147 30 LEU H H 9.059 0.040 1 301 147 30 LEU HB2 H 1.786 0.040 2 302 147 30 LEU HB3 H 1.560 0.040 2 303 147 30 LEU HG H 0.604 0.040 1 304 147 30 LEU HD1 H 1.581 0.040 2 305 147 30 LEU HD2 H 1.209 0.040 2 306 147 30 LEU C C 178.354 0.400 1 307 147 30 LEU CA C 53.639 0.400 1 308 147 30 LEU CB C 48.304 0.400 1 309 147 30 LEU CG C 26.733 0.400 1 310 147 30 LEU CD1 C 27.063 0.400 2 311 147 30 LEU CD2 C 24.416 0.400 2 312 147 30 LEU N N 121.234 0.400 1 313 148 31 CYS H H 9.582 0.040 1 314 148 31 CYS HA H 5.211 0.040 1 315 148 31 CYS HB2 H 2.941 0.040 2 316 148 31 CYS HB3 H 3.518 0.040 2 317 148 31 CYS C C 175.118 0.400 1 318 148 31 CYS CA C 58.640 0.400 1 319 148 31 CYS CB C 32.059 0.400 1 320 148 31 CYS N N 122.206 0.400 1 321 149 32 ALA H H 9.776 0.040 1 322 149 32 ALA HA H 4.370 0.040 1 323 149 32 ALA HB H 1.714 0.040 1 324 149 32 ALA C C 179.847 0.400 1 325 149 32 ALA CA C 56.405 0.400 1 326 149 32 ALA CB C 18.503 0.400 1 327 149 32 ALA N N 122.507 0.400 1 328 150 33 LYS H H 8.171 0.040 1 329 150 33 LYS HA H 4.266 0.040 1 330 150 33 LYS HB2 H 1.999 0.040 2 331 150 33 LYS HB3 H 2.069 0.040 2 332 150 33 LYS HG2 H 1.528 0.040 2 333 150 33 LYS HG3 H 1.656 0.040 2 334 150 33 LYS HD2 H 1.767 0.040 2 335 150 33 LYS HD3 H 1.767 0.040 2 336 150 33 LYS HE2 H 3.051 0.040 2 337 150 33 LYS HE3 H 3.051 0.040 2 338 150 33 LYS C C 180.569 0.400 1 339 150 33 LYS CA C 59.821 0.400 1 340 150 33 LYS CB C 32.569 0.400 1 341 150 33 LYS CG C 25.218 0.400 1 342 150 33 LYS CD C 28.789 0.400 1 343 150 33 LYS CE C 41.820 0.400 1 344 150 33 LYS N N 119.596 0.400 1 345 151 34 CYS H H 9.489 0.040 1 346 151 34 CYS HA H 4.079 0.040 1 347 151 34 CYS HB2 H 3.096 0.040 2 348 151 34 CYS HB3 H 3.174 0.040 2 349 151 34 CYS C C 178.531 0.400 1 350 151 34 CYS CA C 65.292 0.400 1 351 151 34 CYS CB C 30.203 0.400 1 352 151 34 CYS N N 126.383 0.400 1 353 152 35 PHE H H 9.550 0.040 1 354 152 35 PHE HA H 4.065 0.040 1 355 152 35 PHE HB2 H 2.925 0.040 2 356 152 35 PHE HB3 H 2.925 0.040 2 357 152 35 PHE HD1 H 6.723 0.040 3 358 152 35 PHE HD2 H 6.454 0.040 3 359 152 35 PHE HE1 H 7.047 0.040 3 360 152 35 PHE HE2 H 7.047 0.040 3 361 152 35 PHE C C 176.966 0.400 1 362 152 35 PHE CA C 61.296 0.400 1 363 152 35 PHE CB C 39.361 0.400 1 364 152 35 PHE N N 121.096 0.400 1 365 153 36 GLU H H 7.999 0.040 1 366 153 36 GLU HA H 3.740 0.040 1 367 153 36 GLU HB2 H 2.185 0.040 2 368 153 36 GLU HB3 H 2.101 0.040 2 369 153 36 GLU HG2 H 2.513 0.040 2 370 153 36 GLU HG3 H 2.513 0.040 2 371 153 36 GLU C C 179.160 0.400 1 372 153 36 GLU CA C 59.640 0.400 1 373 153 36 GLU CB C 29.344 0.400 1 374 153 36 GLU CG C 36.317 0.400 1 375 153 36 GLU N N 119.748 0.400 1 376 154 37 ALA H H 7.151 0.040 1 377 154 37 ALA HA H 3.911 0.040 1 378 154 37 ALA HB H 1.617 0.040 1 379 154 37 ALA C C 178.305 0.400 1 380 154 37 ALA CA C 54.946 0.400 1 381 154 37 ALA CB C 17.858 0.400 1 382 154 37 ALA N N 120.137 0.400 1 383 155 38 HIS H H 8.275 0.040 1 384 155 38 HIS HA H 4.067 0.040 1 385 155 38 HIS HB2 H 3.232 0.040 2 386 155 38 HIS HB3 H 2.882 0.040 2 387 155 38 HIS HD2 H 6.877 0.040 1 388 155 38 HIS C C 175.549 0.400 1 389 155 38 HIS CA C 59.746 0.400 1 390 155 38 HIS CB C 28.308 0.400 1 391 155 38 HIS N N 119.326 0.400 1 392 156 39 GLN H H 8.086 0.040 1 393 156 39 GLN HA H 3.852 0.040 1 394 156 39 GLN HB2 H 1.721 0.040 2 395 156 39 GLN HB3 H 1.721 0.040 2 396 156 39 GLN HG2 H 1.762 0.040 2 397 156 39 GLN HG3 H 1.762 0.040 2 398 156 39 GLN HE21 H 7.207 0.040 2 399 156 39 GLN HE22 H 7.441 0.040 2 400 156 39 GLN C C 176.924 0.400 1 401 156 39 GLN CA C 56.545 0.400 1 402 156 39 GLN CB C 29.457 0.400 1 403 156 39 GLN CG C 33.750 0.400 1 404 156 39 GLN N N 115.126 0.400 1 405 156 39 GLN NE2 N 112.997 0.400 1 406 157 40 TRP H H 7.357 0.040 1 407 157 40 TRP HA H 4.078 0.040 1 408 157 40 TRP HB2 H 3.142 0.040 2 409 157 40 TRP HB3 H 2.852 0.040 2 410 157 40 TRP HE1 H 10.338 0.040 1 411 157 40 TRP C C 177.467 0.400 1 412 157 40 TRP CA C 59.400 0.400 1 413 157 40 TRP CB C 28.735 0.400 1 414 157 40 TRP N N 118.772 0.400 1 415 157 40 TRP NE1 N 130.087 0.400 1 416 158 41 PHE H H 7.467 0.040 1 417 158 41 PHE HA H 4.308 0.040 1 418 158 41 PHE HB2 H 3.082 0.040 2 419 158 41 PHE HB3 H 2.449 0.040 2 420 158 41 PHE HE1 H 7.497 0.040 3 421 158 41 PHE HE2 H 7.497 0.040 3 422 158 41 PHE C C 175.240 0.400 1 423 158 41 PHE CA C 60.343 0.400 1 424 158 41 PHE CB C 40.687 0.400 1 425 158 41 PHE N N 113.629 0.400 1 426 159 42 LEU H H 7.829 0.040 1 427 159 42 LEU HA H 4.197 0.040 1 428 159 42 LEU HB2 H 0.545 0.040 2 429 159 42 LEU HB3 H 0.582 0.040 2 430 159 42 LEU HG H 0.403 0.040 1 431 159 42 LEU HD1 H 0.570 0.040 2 432 159 42 LEU HD2 H 0.928 0.040 2 433 159 42 LEU C C 175.720 0.400 1 434 159 42 LEU CA C 53.597 0.400 1 435 159 42 LEU CB C 44.008 0.400 1 436 159 42 LEU CG C 26.161 0.400 1 437 159 42 LEU CD1 C 23.320 0.400 2 438 159 42 LEU CD2 C 26.144 0.400 2 439 159 42 LEU N N 118.844 0.400 1 440 160 43 LYS H H 7.998 0.040 1 441 160 43 LYS HA H 4.260 0.040 1 442 160 43 LYS HB2 H 1.728 0.040 2 443 160 43 LYS HB3 H 1.654 0.040 2 444 160 43 LYS HG2 H 1.242 0.040 2 445 160 43 LYS HG3 H 1.173 0.040 2 446 160 43 LYS HD2 H 1.529 0.040 2 447 160 43 LYS HD3 H 1.529 0.040 2 448 160 43 LYS HE2 H 2.895 0.040 2 449 160 43 LYS HE3 H 2.840 0.040 2 450 160 43 LYS C C 175.019 0.400 1 451 160 43 LYS CA C 55.074 0.400 1 452 160 43 LYS CB C 30.820 0.400 1 453 160 43 LYS CG C 24.373 0.400 1 454 160 43 LYS CD C 28.674 0.400 1 455 160 43 LYS CE C 42.043 0.400 1 456 160 43 LYS N N 120.779 0.400 1 457 161 44 HIS H H 8.329 0.040 1 458 161 44 HIS HA H 5.136 0.040 1 459 161 44 HIS HB2 H 3.587 0.040 2 460 161 44 HIS HB3 H 2.893 0.040 2 461 161 44 HIS HD2 H 6.974 0.040 1 462 161 44 HIS HE1 H 7.682 0.040 1 463 161 44 HIS C C 175.562 0.400 1 464 161 44 HIS CA C 52.168 0.400 1 465 161 44 HIS CB C 37.776 0.400 1 466 161 44 HIS N N 122.492 0.400 1 467 162 45 GLU H H 9.339 0.040 1 468 162 45 GLU HA H 4.585 0.040 1 469 162 45 GLU HB2 H 2.093 0.040 2 470 162 45 GLU HB3 H 2.231 0.040 2 471 162 45 GLU HG2 H 2.308 0.040 2 472 162 45 GLU HG3 H 2.402 0.040 2 473 162 45 GLU C C 174.307 0.400 1 474 162 45 GLU CA C 56.258 0.400 1 475 162 45 GLU CB C 30.185 0.400 1 476 162 45 GLU CG C 36.186 0.400 1 477 162 45 GLU N N 123.147 0.400 1 478 163 46 ALA H H 8.341 0.040 1 479 163 46 ALA HA H 5.196 0.040 1 480 163 46 ALA HB H 1.372 0.040 1 481 163 46 ALA C C 176.359 0.400 1 482 163 46 ALA CA C 51.434 0.400 1 483 163 46 ALA CB C 22.964 0.400 1 484 163 46 ALA N N 126.191 0.400 1 485 164 47 ARG H H 8.956 0.040 1 486 164 47 ARG HA H 5.330 0.040 1 487 164 47 ARG HB2 H 2.012 0.040 2 488 164 47 ARG HB3 H 2.099 0.040 2 489 164 47 ARG HG2 H 1.787 0.040 2 490 164 47 ARG HG3 H 1.787 0.040 2 491 164 47 ARG HD2 H 3.362 0.040 2 492 164 47 ARG HD3 H 3.362 0.040 2 493 164 47 ARG HE H 7.281 0.040 1 494 164 47 ARG CA C 52.977 0.400 1 495 164 47 ARG CB C 32.337 0.400 1 496 164 47 ARG CG C 26.544 0.400 1 497 164 47 ARG CD C 43.413 0.400 1 498 164 47 ARG N N 118.570 0.400 1 499 164 47 ARG NE N 84.582 0.400 1 500 165 48 PRO HA H 4.448 0.040 1 501 165 48 PRO HB2 H 2.139 0.040 2 502 165 48 PRO HB3 H 1.862 0.040 2 503 165 48 PRO HG2 H 2.112 0.040 2 504 165 48 PRO HG3 H 2.171 0.040 2 505 165 48 PRO HD2 H 3.856 0.040 2 506 165 48 PRO HD3 H 4.044 0.040 2 507 165 48 PRO C C 177.148 0.400 1 508 165 48 PRO CA C 62.074 0.400 1 509 165 48 PRO CB C 32.019 0.400 1 510 165 48 PRO CG C 27.494 0.400 1 511 165 48 PRO CD C 51.105 0.400 1 512 166 49 LEU H H 7.726 0.040 1 513 166 49 LEU HA H 4.042 0.040 1 514 166 49 LEU HB2 H 1.332 0.040 2 515 166 49 LEU HB3 H 1.404 0.040 2 516 166 49 LEU HG H 1.172 0.040 1 517 166 49 LEU HD1 H 0.611 0.040 2 518 166 49 LEU HD2 H 0.674 0.040 2 519 166 49 LEU C C 177.113 0.400 1 520 166 49 LEU CA C 55.705 0.400 1 521 166 49 LEU CB C 41.671 0.400 1 522 166 49 LEU CG C 27.133 0.400 1 523 166 49 LEU CD1 C 25.118 0.400 2 524 166 49 LEU CD2 C 22.905 0.400 2 525 166 49 LEU N N 121.725 0.400 1 526 167 50 ALA H H 7.990 0.040 1 527 167 50 ALA HA H 4.352 0.040 1 528 167 50 ALA HB H 1.297 0.040 1 529 167 50 ALA C C 176.119 0.400 1 530 167 50 ALA CA C 51.891 0.400 1 531 167 50 ALA CB C 19.431 0.400 1 532 167 50 ALA N N 122.489 0.400 1 533 168 51 GLU H H 7.816 0.040 1 534 168 51 GLU HA H 4.088 0.040 1 535 168 51 GLU HB2 H 1.873 0.040 2 536 168 51 GLU HB3 H 2.039 0.040 2 537 168 51 GLU HG2 H 2.193 0.040 2 538 168 51 GLU HG3 H 2.193 0.040 2 539 168 51 GLU CA C 57.925 0.400 1 540 168 51 GLU CB C 31.382 0.400 1 541 168 51 GLU CG C 36.865 0.400 1 542 168 51 GLU N N 125.577 0.400 1 stop_ save_