data_11298 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the BSD domain of human TFIIH basal transcription factor complex p62 subunit ; _BMRB_accession_number 11298 _BMRB_flat_file_name bmr11298.str _Entry_type original _Submission_date 2010-08-09 _Accession_date 2010-08-09 _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Watabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 328 "13C chemical shifts" 242 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-19 original author . stop_ _Original_release_date 2011-08-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the BSD domain of human TFIIH basal transcription factor complex p62 subunit ; _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Watabe S. . . 5 Harada T. . . 6 Kigawa T. . . 7 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'TFIIH basal transcription factor complex p62 subunit' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BSD domain' $entity_1 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 'BSD domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GSSGSSGFKRKANKELEEKN RMLQEDPVLFQLYKDLVVSQ VISAEEFWANRLNVNSGPSS G ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PHE 9 LYS 10 ARG 11 LYS 12 ALA 13 ASN 14 LYS 15 GLU 16 LEU 17 GLU 18 GLU 19 LYS 20 ASN 21 ARG 22 MET 23 LEU 24 GLN 25 GLU 26 ASP 27 PRO 28 VAL 29 LEU 30 PHE 31 GLN 32 LEU 33 TYR 34 LYS 35 ASP 36 LEU 37 VAL 38 VAL 39 SER 40 GLN 41 VAL 42 ILE 43 SER 44 ALA 45 GLU 46 GLU 47 PHE 48 TRP 49 ALA 50 ASN 51 ARG 52 LEU 53 ASN 54 VAL 55 ASN 56 SER 57 GLY 58 PRO 59 SER 60 SER 61 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2DII "Solution Structure Of The Bsd Domain Of Human Tfiih Basal Transcription Factor Complex P62 Subunit" 100.00 61 100.00 100.00 9.73e-35 GB ELK15962 "General transcription factor IIH subunit 1 [Pteropus alecto]" 77.05 574 97.87 100.00 5.58e-22 GB EPQ14586 "General transcription factor IIH subunit 1 [Myotis brandtii]" 77.05 368 97.87 97.87 2.36e-22 REF XP_004069633 "PREDICTED: general transcription factor IIH subunit 1 [Oryzias latipes]" 73.77 550 97.78 100.00 1.67e-20 REF XP_006908018 "PREDICTED: general transcription factor IIH subunit 1 [Pteropus alecto]" 77.05 548 97.87 100.00 5.25e-22 REF XP_008304785 "PREDICTED: general transcription factor IIH subunit 1 [Stegastes partitus]" 73.77 550 97.78 100.00 1.76e-20 REF XP_008310284 "PREDICTED: general transcription factor IIH subunit 1 [Cynoglossus semilaevis]" 73.77 551 97.78 100.00 3.41e-19 REF XP_011376050 "PREDICTED: general transcription factor IIH subunit 1 isoform X1 [Pteropus vampyrus]" 77.05 577 97.87 100.00 7.32e-22 stop_ 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_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P051212-11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.07mM BSD domain {U-15N,13C;} 20mM d-Tris HCl (pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.07 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9736 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 296 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRVIEW $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'BSD 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 7 7 GLY HA2 H 4.726 0.030 1 2 7 7 GLY HA3 H 4.726 0.030 1 3 7 7 GLY C C 174.051 0.300 1 4 7 7 GLY CA C 45.395 0.300 1 5 8 8 PHE H H 8.873 0.030 1 6 8 8 PHE HA H 5.385 0.030 1 7 8 8 PHE HB2 H 3.928 0.030 2 8 8 8 PHE HB3 H 3.865 0.030 2 9 8 8 PHE HD1 H 8.055 0.030 1 10 8 8 PHE HD2 H 8.055 0.030 1 11 8 8 PHE HE1 H 8.123 0.030 1 12 8 8 PHE HE2 H 8.123 0.030 1 13 8 8 PHE C C 175.829 0.300 1 14 8 8 PHE CA C 58.039 0.300 1 15 8 8 PHE CB C 39.507 0.300 1 16 8 8 PHE CD1 C 131.775 0.300 1 17 8 8 PHE CD2 C 131.775 0.300 1 18 8 8 PHE CE1 C 129.842 0.300 1 19 8 8 PHE CE2 C 129.842 0.300 1 20 8 8 PHE N N 120.318 0.300 1 21 9 9 LYS H H 9.018 0.030 1 22 9 9 LYS HA H 5.061 0.030 1 23 9 9 LYS HB2 H 2.584 0.030 2 24 9 9 LYS HB3 H 2.515 0.030 2 25 9 9 LYS HD2 H 2.491 0.030 1 26 9 9 LYS HD3 H 2.491 0.030 1 27 9 9 LYS HE2 H 3.800 0.030 1 28 9 9 LYS HE3 H 3.800 0.030 1 29 9 9 LYS HG2 H 2.199 0.030 1 30 9 9 LYS HG3 H 2.199 0.030 1 31 9 9 LYS C C 176.161 0.300 1 32 9 9 LYS CA C 56.423 0.300 1 33 9 9 LYS CB C 32.983 0.300 1 34 9 9 LYS CD C 29.133 0.300 1 35 9 9 LYS CE C 42.132 0.300 1 36 9 9 LYS CG C 24.749 0.300 1 37 9 9 LYS N N 123.478 0.300 1 38 10 10 ARG H H 9.060 0.030 1 39 10 10 ARG HA H 5.061 0.030 1 40 10 10 ARG HB2 H 2.652 0.030 2 41 10 10 ARG HB3 H 2.586 0.030 2 42 10 10 ARG HD2 H 4.033 0.030 1 43 10 10 ARG HD3 H 4.033 0.030 1 44 10 10 ARG HG2 H 2.478 0.030 2 45 10 10 ARG HG3 H 2.446 0.030 2 46 10 10 ARG C C 176.511 0.300 1 47 10 10 ARG CA C 56.310 0.300 1 48 10 10 ARG CB C 30.820 0.300 1 49 10 10 ARG CD C 43.360 0.300 1 50 10 10 ARG CG C 27.255 0.300 1 51 10 10 ARG N N 122.492 0.300 1 52 11 11 LYS H H 9.203 0.030 1 53 11 11 LYS HA H 5.059 0.030 1 54 11 11 LYS HB2 H 2.648 0.030 2 55 11 11 LYS HB3 H 2.584 0.030 2 56 11 11 LYS HD2 H 2.493 0.030 1 57 11 11 LYS HD3 H 2.493 0.030 1 58 11 11 LYS HE2 H 3.811 0.030 1 59 11 11 LYS HE3 H 3.811 0.030 1 60 11 11 LYS HG2 H 2.284 0.030 2 61 11 11 LYS HG3 H 2.241 0.030 2 62 11 11 LYS C C 176.527 0.300 1 63 11 11 LYS CA C 56.551 0.300 1 64 11 11 LYS CB C 32.960 0.300 1 65 11 11 LYS CD C 29.362 0.300 1 66 11 11 LYS CE C 42.132 0.300 1 67 11 11 LYS CG C 24.749 0.300 1 68 11 11 LYS N N 123.256 0.300 1 69 12 12 ALA H H 9.205 0.030 1 70 12 12 ALA HA H 5.073 0.030 1 71 12 12 ALA HB H 2.194 0.030 1 72 12 12 ALA C C 177.838 0.300 1 73 12 12 ALA CA C 52.879 0.300 1 74 12 12 ALA CB C 19.194 0.300 1 75 12 12 ALA N N 125.160 0.300 1 76 13 13 ASN H H 9.227 0.030 1 77 13 13 ASN HA H 5.454 0.030 1 78 13 13 ASN HB2 H 3.702 0.030 2 79 13 13 ASN HB3 H 3.628 0.030 2 80 13 13 ASN HD21 H 8.509 0.030 2 81 13 13 ASN HD22 H 7.791 0.030 2 82 13 13 ASN C C 175.816 0.300 1 83 13 13 ASN CA C 53.799 0.300 1 84 13 13 ASN CB C 38.575 0.300 1 85 13 13 ASN N N 118.369 0.300 1 86 13 13 ASN ND2 N 112.825 0.300 1 87 14 14 LYS H H 9.139 0.030 1 88 14 14 LYS HA H 4.970 0.030 1 89 14 14 LYS HB2 H 2.649 0.030 1 90 14 14 LYS HB3 H 2.649 0.030 1 91 14 14 LYS HD2 H 2.483 0.030 1 92 14 14 LYS HD3 H 2.483 0.030 1 93 14 14 LYS HE2 H 3.797 0.030 1 94 14 14 LYS HE3 H 3.797 0.030 1 95 14 14 LYS HG2 H 2.278 0.030 2 96 14 14 LYS HG3 H 2.229 0.030 2 97 14 14 LYS C C 177.679 0.300 1 98 14 14 LYS CA C 58.016 0.300 1 99 14 14 LYS CB C 32.506 0.300 1 100 14 14 LYS CD C 29.000 0.300 1 101 14 14 LYS CE C 42.032 0.300 1 102 14 14 LYS CG C 24.686 0.300 1 103 14 14 LYS N N 122.386 0.300 1 104 15 15 GLU H H 9.141 0.030 1 105 15 15 GLU HA H 4.850 0.030 1 106 15 15 GLU HB2 H 2.838 0.030 2 107 15 15 GLU HB3 H 2.768 0.030 2 108 15 15 GLU HG2 H 3.092 0.030 2 109 15 15 GLU HG3 H 2.960 0.030 2 110 15 15 GLU C C 177.966 0.300 1 111 15 15 GLU CA C 58.762 0.300 1 112 15 15 GLU CB C 29.460 0.300 1 113 15 15 GLU CG C 36.613 0.300 1 114 15 15 GLU N N 120.088 0.300 1 115 16 16 LEU H H 8.697 0.030 1 116 16 16 LEU HA H 4.793 0.030 1 117 16 16 LEU HB2 H 2.446 0.030 1 118 16 16 LEU HB3 H 2.446 0.030 1 119 16 16 LEU HD1 H 1.728 0.030 1 120 16 16 LEU HD2 H 1.680 0.030 1 121 16 16 LEU HG H 2.437 0.030 1 122 16 16 LEU C C 178.700 0.300 1 123 16 16 LEU CA C 57.271 0.300 1 124 16 16 LEU CB C 41.793 0.300 1 125 16 16 LEU CD1 C 24.525 0.300 2 126 16 16 LEU CD2 C 24.172 0.300 2 127 16 16 LEU CG C 26.916 0.300 1 128 16 16 LEU N N 120.425 0.300 1 129 17 17 GLU H H 8.908 0.030 1 130 17 17 GLU HA H 4.844 0.030 1 131 17 17 GLU HB2 H 2.872 0.030 1 132 17 17 GLU HB3 H 2.872 0.030 1 133 17 17 GLU HG2 H 3.172 0.030 1 134 17 17 GLU HG3 H 3.172 0.030 1 135 17 17 GLU C C 179.010 0.300 1 136 17 17 GLU CA C 59.024 0.300 1 137 17 17 GLU CB C 29.459 0.300 1 138 17 17 GLU CG C 36.445 0.300 1 139 17 17 GLU N N 119.139 0.300 1 140 18 18 GLU H H 8.866 0.030 1 141 18 18 GLU HA H 4.895 0.030 1 142 18 18 GLU HB2 H 2.860 0.030 2 143 18 18 GLU HB3 H 2.756 0.030 2 144 18 18 GLU HG2 H 3.068 0.030 1 145 18 18 GLU HG3 H 3.068 0.030 1 146 18 18 GLU C C 178.477 0.300 1 147 18 18 GLU CA C 58.889 0.300 1 148 18 18 GLU CB C 29.536 0.300 1 149 18 18 GLU CG C 36.265 0.300 1 150 18 18 GLU N N 120.535 0.300 1 151 19 19 LYS H H 8.539 0.030 1 152 19 19 LYS HA H 4.275 0.030 1 153 19 19 LYS HB2 H 2.027 0.030 2 154 19 19 LYS HB3 H 2.253 0.030 2 155 19 19 LYS HD2 H 1.614 0.030 2 156 19 19 LYS HD3 H 1.417 0.030 2 157 19 19 LYS HE2 H 3.084 0.030 2 158 19 19 LYS HE3 H 2.914 0.030 2 159 19 19 LYS HG2 H 1.703 0.030 2 160 19 19 LYS HG3 H 0.506 0.030 2 161 19 19 LYS C C 177.805 0.300 1 162 19 19 LYS CA C 59.502 0.300 1 163 19 19 LYS CB C 32.308 0.300 1 164 19 19 LYS CD C 29.148 0.300 1 165 19 19 LYS CE C 41.993 0.300 1 166 19 19 LYS CG C 25.671 0.300 1 167 19 19 LYS N N 119.931 0.300 1 168 20 20 ASN H H 8.771 0.030 1 169 20 20 ASN HA H 5.150 0.030 1 170 20 20 ASN HB2 H 3.591 0.030 2 171 20 20 ASN HB3 H 3.498 0.030 2 172 20 20 ASN HD21 H 8.407 0.030 2 173 20 20 ASN HD22 H 7.553 0.030 2 174 20 20 ASN C C 177.953 0.300 1 175 20 20 ASN CA C 55.916 0.300 1 176 20 20 ASN CB C 37.796 0.300 1 177 20 20 ASN N N 115.819 0.300 1 178 20 20 ASN ND2 N 111.776 0.300 1 179 21 21 ARG H H 8.858 0.030 1 180 21 21 ARG HA H 4.783 0.030 1 181 21 21 ARG HB2 H 2.676 0.030 2 182 21 21 ARG HB3 H 2.754 0.030 2 183 21 21 ARG HD2 H 4.051 0.030 2 184 21 21 ARG HD3 H 3.946 0.030 2 185 21 21 ARG HG2 H 2.473 0.030 2 186 21 21 ARG HG3 H 2.340 0.030 2 187 21 21 ARG C C 178.390 0.300 1 188 21 21 ARG CA C 59.486 0.300 1 189 21 21 ARG CB C 29.537 0.300 1 190 21 21 ARG CD C 43.073 0.300 1 191 21 21 ARG CG C 27.038 0.300 1 192 21 21 ARG N N 120.941 0.300 1 193 22 22 MET H H 8.886 0.030 1 194 22 22 MET HA H 4.906 0.030 1 195 22 22 MET HB2 H 3.230 0.030 2 196 22 22 MET HB3 H 3.042 0.030 2 197 22 22 MET HE H 2.960 0.030 1 198 22 22 MET HG2 H 3.667 0.030 2 199 22 22 MET HG3 H 3.407 0.030 2 200 22 22 MET C C 179.046 0.300 1 201 22 22 MET CA C 59.710 0.300 1 202 22 22 MET CB C 33.258 0.300 1 203 22 22 MET CE C 17.243 0.300 1 204 22 22 MET CG C 32.957 0.300 1 205 22 22 MET N N 118.045 0.300 1 206 23 23 LEU H H 8.566 0.030 1 207 23 23 LEU HA H 4.904 0.030 1 208 23 23 LEU HB2 H 2.712 0.030 2 209 23 23 LEU HB3 H 1.913 0.030 2 210 23 23 LEU HD1 H 1.194 0.030 1 211 23 23 LEU HD2 H 1.494 0.030 1 212 23 23 LEU HG H 2.914 0.030 1 213 23 23 LEU C C 177.805 0.300 1 214 23 23 LEU CA C 57.389 0.300 1 215 23 23 LEU CB C 41.586 0.300 1 216 23 23 LEU CD1 C 24.603 0.300 2 217 23 23 LEU CD2 C 22.815 0.300 2 218 23 23 LEU CG C 25.985 0.300 1 219 23 23 LEU N N 115.999 0.300 1 220 24 24 GLN H H 8.465 0.030 1 221 24 24 GLN HA H 4.689 0.030 1 222 24 24 GLN HB2 H 2.913 0.030 1 223 24 24 GLN HB3 H 2.913 0.030 1 224 24 24 GLN HE21 H 8.163 0.030 2 225 24 24 GLN HE22 H 7.517 0.030 2 226 24 24 GLN HG2 H 3.206 0.030 2 227 24 24 GLN HG3 H 3.131 0.030 2 228 24 24 GLN C C 178.191 0.300 1 229 24 24 GLN CA C 57.604 0.300 1 230 24 24 GLN CB C 28.737 0.300 1 231 24 24 GLN CG C 33.913 0.300 1 232 24 24 GLN N N 115.144 0.300 1 233 24 24 GLN NE2 N 111.597 0.300 1 234 25 25 GLU H H 8.721 0.030 1 235 25 25 GLU HA H 5.074 0.030 1 236 25 25 GLU HB2 H 2.976 0.030 2 237 25 25 GLU HB3 H 2.812 0.030 2 238 25 25 GLU HG2 H 3.311 0.030 2 239 25 25 GLU HG3 H 3.117 0.030 2 240 25 25 GLU C C 176.072 0.300 1 241 25 25 GLU CA C 57.106 0.300 1 242 25 25 GLU CB C 30.636 0.300 1 243 25 25 GLU CG C 36.774 0.300 1 244 25 25 GLU N N 116.013 0.300 1 245 26 26 ASP H H 8.170 0.030 1 246 26 26 ASP HA H 6.135 0.030 1 247 26 26 ASP HB2 H 4.073 0.030 2 248 26 26 ASP HB3 H 3.452 0.030 2 249 26 26 ASP C C 173.312 0.300 1 250 26 26 ASP CA C 50.445 0.300 1 251 26 26 ASP CB C 42.663 0.300 1 252 26 26 ASP N N 117.694 0.300 1 253 27 27 PRO HA H 5.455 0.030 1 254 27 27 PRO HB2 H 2.924 0.030 2 255 27 27 PRO HB3 H 3.334 0.030 2 256 27 27 PRO HD2 H 4.906 0.030 2 257 27 27 PRO HD3 H 4.670 0.030 2 258 27 27 PRO HG2 H 2.968 0.030 1 259 27 27 PRO HG3 H 2.968 0.030 1 260 27 27 PRO C C 180.146 0.300 1 261 27 27 PRO CA C 64.564 0.300 1 262 27 27 PRO CB C 32.718 0.300 1 263 27 27 PRO CD C 50.924 0.300 1 264 27 27 PRO CG C 27.266 0.300 1 265 28 28 VAL H H 8.811 0.030 1 266 28 28 VAL HA H 4.632 0.030 1 267 28 28 VAL HB H 3.197 0.030 1 268 28 28 VAL HG1 H 1.899 0.030 1 269 28 28 VAL HG2 H 1.804 0.030 1 270 28 28 VAL C C 178.650 0.300 1 271 28 28 VAL CA C 66.175 0.300 1 272 28 28 VAL CB C 31.419 0.300 1 273 28 28 VAL CG1 C 22.549 0.300 2 274 28 28 VAL CG2 C 21.013 0.300 2 275 28 28 VAL N N 121.637 0.300 1 276 29 29 LEU H H 8.239 0.030 1 277 29 29 LEU HA H 5.020 0.030 1 278 29 29 LEU HB2 H 2.512 0.030 2 279 29 29 LEU HB3 H 2.970 0.030 2 280 29 29 LEU HD1 H 1.809 0.030 1 281 29 29 LEU HD2 H 1.948 0.030 1 282 29 29 LEU HG H 2.606 0.030 1 283 29 29 LEU C C 179.124 0.300 1 284 29 29 LEU CA C 57.210 0.300 1 285 29 29 LEU CB C 41.990 0.300 1 286 29 29 LEU CD1 C 24.183 0.300 2 287 29 29 LEU CD2 C 26.099 0.300 2 288 29 29 LEU CG C 26.815 0.300 1 289 29 29 LEU N N 124.166 0.300 1 290 30 30 PHE H H 9.611 0.030 1 291 30 30 PHE HA H 5.295 0.030 1 292 30 30 PHE HB2 H 3.967 0.030 2 293 30 30 PHE HB3 H 4.690 0.030 2 294 30 30 PHE HD1 H 8.152 0.030 1 295 30 30 PHE HD2 H 8.152 0.030 1 296 30 30 PHE C C 177.476 0.300 1 297 30 30 PHE CA C 59.909 0.300 1 298 30 30 PHE CB C 38.200 0.300 1 299 30 30 PHE CD1 C 131.588 0.300 1 300 30 30 PHE CD2 C 131.588 0.300 1 301 30 30 PHE N N 117.806 0.300 1 302 31 31 GLN H H 8.800 0.030 1 303 31 31 GLN HA H 4.571 0.030 1 304 31 31 GLN HB2 H 3.101 0.030 1 305 31 31 GLN HB3 H 3.101 0.030 1 306 31 31 GLN HE21 H 8.826 0.030 2 307 31 31 GLN HE22 H 7.755 0.030 2 308 31 31 GLN HG2 H 3.268 0.030 2 309 31 31 GLN HG3 H 3.233 0.030 2 310 31 31 GLN C C 177.477 0.300 1 311 31 31 GLN CA C 58.577 0.300 1 312 31 31 GLN CB C 28.121 0.300 1 313 31 31 GLN CG C 33.444 0.300 1 314 31 31 GLN N N 118.632 0.300 1 315 31 31 GLN NE2 N 117.243 0.300 1 316 32 32 LEU H H 8.754 0.030 1 317 32 32 LEU HA H 5.034 0.030 1 318 32 32 LEU HB2 H 2.776 0.030 2 319 32 32 LEU HB3 H 2.742 0.030 2 320 32 32 LEU HD1 H 1.797 0.030 1 321 32 32 LEU HD2 H 1.722 0.030 1 322 32 32 LEU HG H 2.658 0.030 1 323 32 32 LEU C C 178.278 0.300 1 324 32 32 LEU CA C 58.033 0.300 1 325 32 32 LEU CB C 42.242 0.300 1 326 32 32 LEU CD1 C 24.502 0.300 2 327 32 32 LEU CD2 C 24.502 0.300 2 328 32 32 LEU CG C 26.973 0.300 1 329 32 32 LEU N N 120.642 0.300 1 330 33 33 TYR H H 9.481 0.030 1 331 33 33 TYR HA H 3.919 0.030 1 332 33 33 TYR HB2 H 3.961 0.030 2 333 33 33 TYR HB3 H 3.331 0.030 2 334 33 33 TYR HD1 H 6.859 0.030 1 335 33 33 TYR HD2 H 6.859 0.030 1 336 33 33 TYR HE1 H 7.419 0.030 1 337 33 33 TYR HE2 H 7.419 0.030 1 338 33 33 TYR C C 179.227 0.300 1 339 33 33 TYR CA C 61.830 0.300 1 340 33 33 TYR CB C 38.621 0.300 1 341 33 33 TYR CD1 C 132.896 0.300 1 342 33 33 TYR CD2 C 132.896 0.300 1 343 33 33 TYR CE1 C 117.775 0.300 1 344 33 33 TYR CE2 C 117.775 0.300 1 345 33 33 TYR N N 120.659 0.300 1 346 34 34 LYS H H 9.239 0.030 1 347 34 34 LYS HA H 4.490 0.030 1 348 34 34 LYS HB2 H 2.597 0.030 2 349 34 34 LYS HB3 H 2.552 0.030 2 350 34 34 LYS HD2 H 2.307 0.030 2 351 34 34 LYS HD3 H 2.230 0.030 2 352 34 34 LYS HE2 H 3.271 0.030 1 353 34 34 LYS HE3 H 3.271 0.030 1 354 34 34 LYS HG2 H 2.068 0.030 2 355 34 34 LYS HG3 H 1.991 0.030 2 356 34 34 LYS C C 178.655 0.300 1 357 34 34 LYS CA C 60.147 0.300 1 358 34 34 LYS CB C 31.697 0.300 1 359 34 34 LYS CD C 29.592 0.300 1 360 34 34 LYS CE C 41.537 0.300 1 361 34 34 LYS CG C 25.423 0.300 1 362 34 34 LYS N N 122.399 0.300 1 363 35 35 ASP H H 9.292 0.030 1 364 35 35 ASP HA H 5.151 0.030 1 365 35 35 ASP HB2 H 3.415 0.030 2 366 35 35 ASP HB3 H 3.646 0.030 2 367 35 35 ASP C C 178.704 0.300 1 368 35 35 ASP CA C 56.993 0.300 1 369 35 35 ASP CB C 40.524 0.300 1 370 35 35 ASP N N 119.107 0.300 1 371 36 36 LEU H H 9.236 0.030 1 372 36 36 LEU HA H 5.332 0.030 1 373 36 36 LEU HB2 H 2.600 0.030 2 374 36 36 LEU HB3 H 2.119 0.030 2 375 36 36 LEU HD1 H 1.767 0.030 1 376 36 36 LEU HD2 H 1.626 0.030 1 377 36 36 LEU HG H 2.577 0.030 1 378 36 36 LEU C C 175.502 0.300 1 379 36 36 LEU CA C 56.156 0.300 1 380 36 36 LEU CB C 44.050 0.300 1 381 36 36 LEU CD1 C 25.579 0.300 2 382 36 36 LEU CD2 C 22.195 0.300 2 383 36 36 LEU CG C 26.942 0.300 1 384 36 36 LEU N N 118.842 0.300 1 385 37 37 VAL H H 8.875 0.030 1 386 37 37 VAL HA H 5.033 0.030 1 387 37 37 VAL HB H 1.494 0.030 1 388 37 37 VAL HG1 H 0.979 0.030 1 389 37 37 VAL HG2 H 1.346 0.030 1 390 37 37 VAL C C 180.993 0.300 1 391 37 37 VAL CA C 63.272 0.300 1 392 37 37 VAL CB C 31.043 0.300 1 393 37 37 VAL CG1 C 23.376 0.300 2 394 37 37 VAL CG2 C 21.063 0.300 2 395 37 37 VAL N N 118.566 0.300 1 396 38 38 VAL H H 8.470 0.030 1 397 38 38 VAL HA H 4.402 0.030 1 398 38 38 VAL HB H 3.279 0.030 1 399 38 38 VAL HG1 H 1.758 0.030 1 400 38 38 VAL HG2 H 1.802 0.030 1 401 38 38 VAL C C 177.967 0.300 1 402 38 38 VAL CA C 66.468 0.300 1 403 38 38 VAL CB C 30.398 0.300 1 404 38 38 VAL CG1 C 23.250 0.300 2 405 38 38 VAL CG2 C 21.022 0.300 2 406 38 38 VAL N N 123.784 0.300 1 407 39 39 SER H H 7.674 0.030 1 408 39 39 SER HA H 5.040 0.030 1 409 39 39 SER HB2 H 4.750 0.030 2 410 39 39 SER HB3 H 4.638 0.030 2 411 39 39 SER C C 173.927 0.300 1 412 39 39 SER CA C 58.533 0.300 1 413 39 39 SER CB C 63.773 0.300 1 414 39 39 SER N N 111.008 0.300 1 415 40 40 GLN H H 8.461 0.030 1 416 40 40 GLN HA H 4.740 0.030 1 417 40 40 GLN HB2 H 3.174 0.030 2 418 40 40 GLN HB3 H 3.069 0.030 2 419 40 40 GLN HE21 H 8.315 0.030 2 420 40 40 GLN HE22 H 7.642 0.030 2 421 40 40 GLN HG2 H 3.041 0.030 1 422 40 40 GLN HG3 H 3.041 0.030 1 423 40 40 GLN C C 175.042 0.300 1 424 40 40 GLN CA C 57.053 0.300 1 425 40 40 GLN CB C 25.731 0.300 1 426 40 40 GLN CG C 34.387 0.300 1 427 40 40 GLN N N 113.315 0.300 1 428 40 40 GLN NE2 N 112.325 0.300 1 429 41 41 VAL H H 8.559 0.030 1 430 41 41 VAL HA H 4.547 0.030 1 431 41 41 VAL HB H 3.160 0.030 1 432 41 41 VAL HG1 H 1.798 0.030 1 433 41 41 VAL HG2 H 1.796 0.030 1 434 41 41 VAL C C 177.248 0.300 1 435 41 41 VAL CA C 66.724 0.300 1 436 41 41 VAL CB C 31.911 0.300 1 437 41 41 VAL CG1 C 22.555 0.300 2 438 41 41 VAL CG2 C 21.369 0.300 2 439 41 41 VAL N N 122.523 0.300 1 440 42 42 ILE H H 8.848 0.030 1 441 42 42 ILE HA H 5.481 0.030 1 442 42 42 ILE HB H 2.757 0.030 1 443 42 42 ILE HD1 H 1.629 0.030 1 444 42 42 ILE HG12 H 2.090 0.030 2 445 42 42 ILE HG13 H 1.635 0.030 2 446 42 42 ILE HG2 H 1.727 0.030 1 447 42 42 ILE C C 174.657 0.300 1 448 42 42 ILE CA C 59.083 0.300 1 449 42 42 ILE CB C 42.314 0.300 1 450 42 42 ILE CD1 C 13.984 0.300 1 451 42 42 ILE CG1 C 25.376 0.300 1 452 42 42 ILE CG2 C 18.380 0.300 1 453 42 42 ILE N N 112.482 0.300 1 454 43 43 SER H H 9.377 0.030 1 455 43 43 SER HA H 5.266 0.030 1 456 43 43 SER HB2 H 4.903 0.030 2 457 43 43 SER HB3 H 5.273 0.030 2 458 43 43 SER C C 175.180 0.300 1 459 43 43 SER CA C 57.271 0.300 1 460 43 43 SER CB C 65.663 0.300 1 461 43 43 SER N N 115.751 0.300 1 462 44 44 ALA H H 9.963 0.030 1 463 44 44 ALA HA H 4.847 0.030 1 464 44 44 ALA HB H 2.531 0.030 1 465 44 44 ALA C C 178.976 0.300 1 466 44 44 ALA CA C 55.505 0.300 1 467 44 44 ALA CB C 17.859 0.300 1 468 44 44 ALA N N 124.002 0.300 1 469 45 45 GLU H H 9.494 0.030 1 470 45 45 GLU HA H 5.018 0.030 1 471 45 45 GLU HB2 H 2.990 0.030 2 472 45 45 GLU HB3 H 2.845 0.030 2 473 45 45 GLU HG2 H 3.302 0.030 2 474 45 45 GLU HG3 H 3.186 0.030 2 475 45 45 GLU C C 179.758 0.300 1 476 45 45 GLU CA C 60.438 0.300 1 477 45 45 GLU CB C 29.158 0.300 1 478 45 45 GLU CG C 37.164 0.300 1 479 45 45 GLU N N 115.836 0.300 1 480 46 46 GLU H H 8.748 0.030 1 481 46 46 GLU HA H 4.863 0.030 1 482 46 46 GLU HB2 H 3.038 0.030 2 483 46 46 GLU HB3 H 2.847 0.030 2 484 46 46 GLU HG2 H 3.104 0.030 2 485 46 46 GLU HG3 H 3.039 0.030 2 486 46 46 GLU C C 178.344 0.300 1 487 46 46 GLU CA C 59.046 0.300 1 488 46 46 GLU CB C 29.665 0.300 1 489 46 46 GLU CG C 36.826 0.300 1 490 46 46 GLU N N 120.663 0.300 1 491 47 47 PHE H H 9.066 0.030 1 492 47 47 PHE HA H 4.587 0.030 1 493 47 47 PHE HB2 H 3.465 0.030 2 494 47 47 PHE HB3 H 3.941 0.030 2 495 47 47 PHE HD1 H 6.892 0.030 1 496 47 47 PHE HD2 H 6.892 0.030 1 497 47 47 PHE HE1 H 7.084 0.030 1 498 47 47 PHE HE2 H 7.084 0.030 1 499 47 47 PHE HZ H 7.804 0.030 1 500 47 47 PHE C C 177.922 0.300 1 501 47 47 PHE CA C 61.607 0.300 1 502 47 47 PHE CB C 39.505 0.300 1 503 47 47 PHE CD1 C 131.909 0.300 1 504 47 47 PHE CD2 C 131.909 0.300 1 505 47 47 PHE CE1 C 130.558 0.300 1 506 47 47 PHE CE2 C 130.558 0.300 1 507 47 47 PHE CZ C 129.133 0.300 1 508 47 47 PHE N N 120.705 0.300 1 509 48 48 TRP H H 9.371 0.030 1 510 48 48 TRP HA H 5.390 0.030 1 511 48 48 TRP HB2 H 4.066 0.030 2 512 48 48 TRP HB3 H 4.318 0.030 2 513 48 48 TRP HD1 H 8.388 0.030 1 514 48 48 TRP HE1 H 11.491 0.030 1 515 48 48 TRP HE3 H 8.480 0.030 1 516 48 48 TRP HH2 H 8.017 0.030 1 517 48 48 TRP HZ2 H 8.025 0.030 1 518 48 48 TRP HZ3 H 8.087 0.030 1 519 48 48 TRP C C 178.243 0.300 1 520 48 48 TRP CA C 58.898 0.300 1 521 48 48 TRP CB C 30.007 0.300 1 522 48 48 TRP CD1 C 129.588 0.300 1 523 48 48 TRP CE3 C 120.683 0.300 1 524 48 48 TRP CH2 C 124.838 0.300 1 525 48 48 TRP CZ2 C 114.747 0.300 1 526 48 48 TRP CZ3 C 121.953 0.300 1 527 48 48 TRP N N 117.126 0.300 1 528 48 48 TRP NE1 N 128.521 0.300 1 529 49 49 ALA H H 8.683 0.030 1 530 49 49 ALA HA H 5.034 0.030 1 531 49 49 ALA HB H 2.340 0.030 1 532 49 49 ALA C C 179.075 0.300 1 533 49 49 ALA CA C 55.174 0.300 1 534 49 49 ALA CB C 18.401 0.300 1 535 49 49 ALA N N 122.625 0.300 1 536 50 50 ASN H H 8.908 0.030 1 537 50 50 ASN HA H 5.574 0.030 1 538 50 50 ASN HB2 H 3.636 0.030 2 539 50 50 ASN HB3 H 3.524 0.030 2 540 50 50 ASN HD21 H 8.360 0.030 2 541 50 50 ASN HD22 H 7.791 0.030 2 542 50 50 ASN C C 175.836 0.300 1 543 50 50 ASN CA C 53.757 0.300 1 544 50 50 ASN CB C 38.855 0.300 1 545 50 50 ASN N N 113.704 0.300 1 546 50 50 ASN ND2 N 112.776 0.300 1 547 51 51 ARG H H 8.485 0.030 1 548 51 51 ARG HA H 5.126 0.030 1 549 51 51 ARG HB2 H 2.465 0.030 2 550 51 51 ARG HB3 H 2.684 0.030 2 551 51 51 ARG HD2 H 3.560 0.030 2 552 51 51 ARG HD3 H 3.290 0.030 2 553 51 51 ARG HE H 7.655 0.030 1 554 51 51 ARG HG2 H 2.245 0.030 1 555 51 51 ARG HG3 H 2.245 0.030 1 556 51 51 ARG C C 176.183 0.300 1 557 51 51 ARG CA C 56.685 0.300 1 558 51 51 ARG CB C 31.237 0.300 1 559 51 51 ARG CD C 42.661 0.300 1 560 51 51 ARG CG C 27.468 0.300 1 561 51 51 ARG N N 117.933 0.300 1 562 51 51 ARG NE N 83.754 0.300 1 563 52 52 LEU H H 8.824 0.030 1 564 52 52 LEU HA H 5.243 0.030 1 565 52 52 LEU HB2 H 2.558 0.030 2 566 52 52 LEU HB3 H 2.478 0.030 2 567 52 52 LEU HD1 H 1.672 0.030 1 568 52 52 LEU HD2 H 1.646 0.030 1 569 52 52 LEU HG H 2.578 0.030 1 570 52 52 LEU C C 176.770 0.300 1 571 52 52 LEU CA C 55.290 0.300 1 572 52 52 LEU CB C 42.450 0.300 1 573 52 52 LEU CD1 C 25.246 0.300 2 574 52 52 LEU CD2 C 23.842 0.300 2 575 52 52 LEU CG C 27.208 0.300 1 576 52 52 LEU N N 119.559 0.300 1 577 53 53 ASN H H 9.123 0.030 1 578 53 53 ASN HA H 5.537 0.030 1 579 53 53 ASN HB2 H 3.679 0.030 2 580 53 53 ASN HB3 H 3.584 0.030 2 581 53 53 ASN HD21 H 8.433 0.030 2 582 53 53 ASN HD22 H 7.722 0.030 2 583 53 53 ASN C C 175.268 0.300 1 584 53 53 ASN CA C 53.292 0.300 1 585 53 53 ASN CB C 38.627 0.300 1 586 53 53 ASN N N 119.129 0.300 1 587 53 53 ASN ND2 N 112.873 0.300 1 588 54 54 VAL H H 8.840 0.030 1 589 54 54 VAL HA H 4.923 0.030 1 590 54 54 VAL HB H 2.925 0.030 1 591 54 54 VAL HG1 H 1.728 0.030 1 592 54 54 VAL HG2 H 1.721 0.030 1 593 54 54 VAL C C 175.976 0.300 1 594 54 54 VAL CA C 62.493 0.300 1 595 54 54 VAL CB C 32.588 0.300 1 596 54 54 VAL CG1 C 21.134 0.300 2 597 54 54 VAL CG2 C 20.326 0.300 2 598 54 54 VAL N N 119.421 0.300 1 599 55 55 ASN H H 9.347 0.030 1 600 55 55 ASN HA H 5.608 0.030 1 601 55 55 ASN HB2 H 3.616 0.030 1 602 55 55 ASN HB3 H 3.616 0.030 1 603 55 55 ASN C C 175.121 0.300 1 604 55 55 ASN CA C 53.258 0.300 1 605 55 55 ASN CB C 38.981 0.300 1 606 55 55 ASN N N 121.850 0.300 1 607 56 56 SER H H 9.097 0.030 1 608 56 56 SER C C 174.572 0.300 1 609 56 56 SER CA C 58.408 0.300 1 610 56 56 SER CB C 63.939 0.300 1 611 56 56 SER N N 116.516 0.300 1 612 58 58 PRO HA H 5.304 0.030 1 613 58 58 PRO HB2 H 2.799 0.030 2 614 58 58 PRO HB3 H 3.114 0.030 2 615 58 58 PRO HD2 H 4.451 0.030 1 616 58 58 PRO HD3 H 4.451 0.030 1 617 58 58 PRO HG2 H 2.839 0.030 1 618 58 58 PRO HG3 H 2.839 0.030 1 619 58 58 PRO C C 177.425 0.300 1 620 58 58 PRO CA C 63.247 0.300 1 621 58 58 PRO CB C 32.177 0.300 1 622 58 58 PRO CD C 49.795 0.300 1 623 58 58 PRO CG C 27.168 0.300 1 624 59 59 SER H H 9.367 0.030 1 625 59 59 SER C C 177.431 0.300 1 626 59 59 SER CA C 58.388 0.300 1 627 59 59 SER CB C 63.902 0.300 1 628 59 59 SER N N 116.483 0.300 1 stop_ save_