data_10338 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the First UBA Domain in the Human Ubiquitin Specific Protease 5 (Isopeptidase 5) ; _BMRB_accession_number 10338 _BMRB_flat_file_name bmr10338.str _Entry_type original _Submission_date 2011-01-13 _Accession_date 2011-01-13 _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 Zhao C. . . 2 Kigawa T. . . 3 Tomizawa T. . . 4 Koshiba S. . . 5 Inoue M. . . 6 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" 300 "13C chemical shifts" 235 "15N chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-04 original BMRB . stop_ _Original_release_date 2011-01-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the First UBA Domain in the Human Ubiquitin Specific Protease 5 (Isopeptidase 5) ; _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 Zhao C. . . 2 Kigawa T. . . 3 Tomizawa T. . . 4 Koshiba S. . . 5 Inoue M. . . 6 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 'Ubiquitin carboxyl-terminal hydrolase 5' _Enzyme_commission_number E.C.3.1.2.15 loop_ _Mol_system_component_name _Mol_label 'UBA 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 'UBA domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; GLDESVIIQLVEMGFPMDAC RKAVYYTGNSGAEAAMNWVM SHMDDPDFANPLIL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 ASP 4 GLU 5 SER 6 VAL 7 ILE 8 ILE 9 GLN 10 LEU 11 VAL 12 GLU 13 MET 14 GLY 15 PHE 16 PRO 17 MET 18 ASP 19 ALA 20 CYS 21 ARG 22 LYS 23 ALA 24 VAL 25 TYR 26 TYR 27 THR 28 GLY 29 ASN 30 SER 31 GLY 32 ALA 33 GLU 34 ALA 35 ALA 36 MET 37 ASN 38 TRP 39 VAL 40 MET 41 SER 42 HIS 43 MET 44 ASP 45 ASP 46 PRO 47 ASP 48 PHE 49 ALA 50 ASN 51 PRO 52 LEU 53 ILE 54 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $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 P050613-08 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.05mM UBA 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 1.05 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . 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 0.9843 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.8 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _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 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 $TOPSPIN $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 'UBA 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 2 2 LEU HA H 4.228 0.030 1 2 2 2 LEU HB2 H 1.598 0.030 2 3 2 2 LEU HB3 H 1.246 0.030 2 4 2 2 LEU HD1 H 0.854 0.030 1 5 2 2 LEU HD2 H 0.807 0.030 1 6 2 2 LEU HG H 1.664 0.030 1 7 2 2 LEU C C 177.093 0.300 1 8 2 2 LEU CA C 54.415 0.300 1 9 2 2 LEU CB C 43.056 0.300 1 10 2 2 LEU CD1 C 25.705 0.300 2 11 2 2 LEU CD2 C 23.119 0.300 2 12 2 2 LEU CG C 26.679 0.300 1 13 3 3 ASP H H 8.267 0.030 1 14 3 3 ASP HA H 4.520 0.030 1 15 3 3 ASP HB2 H 2.876 0.030 2 16 3 3 ASP HB3 H 2.612 0.030 2 17 3 3 ASP C C 176.524 0.300 1 18 3 3 ASP CA C 54.497 0.300 1 19 3 3 ASP CB C 40.404 0.300 1 20 3 3 ASP N N 121.195 0.300 1 21 4 4 GLU H H 8.653 0.030 1 22 4 4 GLU HA H 4.001 0.030 1 23 4 4 GLU HB2 H 2.148 0.030 2 24 4 4 GLU HB3 H 1.980 0.030 2 25 4 4 GLU HG2 H 2.404 0.030 2 26 4 4 GLU HG3 H 2.335 0.030 2 27 4 4 GLU C C 178.062 0.300 1 28 4 4 GLU CA C 58.519 0.300 1 29 4 4 GLU CB C 29.526 0.300 1 30 4 4 GLU CG C 35.835 0.300 1 31 4 4 GLU N N 127.337 0.300 1 32 5 5 SER H H 8.435 0.030 1 33 5 5 SER HA H 4.193 0.030 1 34 5 5 SER HB2 H 3.974 0.030 1 35 5 5 SER HB3 H 3.974 0.030 1 36 5 5 SER C C 177.022 0.300 1 37 5 5 SER CA C 61.621 0.300 1 38 5 5 SER CB C 62.499 0.300 1 39 5 5 SER N N 115.029 0.300 1 40 6 6 VAL H H 7.476 0.030 1 41 6 6 VAL HA H 3.730 0.030 1 42 6 6 VAL HB H 2.091 0.030 1 43 6 6 VAL HG1 H 0.984 0.030 1 44 6 6 VAL HG2 H 0.722 0.030 1 45 6 6 VAL C C 177.166 0.300 1 46 6 6 VAL CA C 65.902 0.300 1 47 6 6 VAL CB C 31.586 0.300 1 48 6 6 VAL CG1 C 22.938 0.300 2 49 6 6 VAL CG2 C 21.814 0.300 2 50 6 6 VAL N N 124.672 0.300 1 51 7 7 ILE H H 7.378 0.030 1 52 7 7 ILE HA H 3.346 0.030 1 53 7 7 ILE HB H 1.957 0.030 1 54 7 7 ILE HD1 H 0.759 0.030 1 55 7 7 ILE HG12 H 1.712 0.030 2 56 7 7 ILE HG13 H 0.765 0.030 2 57 7 7 ILE HG2 H 0.820 0.030 1 58 7 7 ILE C C 177.470 0.300 1 59 7 7 ILE CA C 66.448 0.300 1 60 7 7 ILE CB C 37.704 0.300 1 61 7 7 ILE CD1 C 13.867 0.300 1 62 7 7 ILE CG1 C 29.897 0.300 1 63 7 7 ILE CG2 C 17.740 0.300 1 64 7 7 ILE N N 119.176 0.300 1 65 8 8 ILE H H 8.038 0.030 1 66 8 8 ILE HA H 3.732 0.030 1 67 8 8 ILE HB H 1.898 0.030 1 68 8 8 ILE HD1 H 0.832 0.030 1 69 8 8 ILE HG12 H 1.633 0.030 2 70 8 8 ILE HG13 H 1.318 0.030 2 71 8 8 ILE HG2 H 0.935 0.030 1 72 8 8 ILE C C 177.660 0.300 1 73 8 8 ILE CA C 64.140 0.300 1 74 8 8 ILE CB C 37.618 0.300 1 75 8 8 ILE CD1 C 12.462 0.300 1 76 8 8 ILE CG1 C 29.196 0.300 1 77 8 8 ILE CG2 C 17.493 0.300 1 78 8 8 ILE N N 117.166 0.300 1 79 9 9 GLN H H 7.545 0.030 1 80 9 9 GLN HA H 4.073 0.030 1 81 9 9 GLN HB2 H 2.288 0.030 2 82 9 9 GLN HB3 H 2.165 0.030 2 83 9 9 GLN HE21 H 6.743 0.030 2 84 9 9 GLN HE22 H 7.268 0.030 2 85 9 9 GLN HG2 H 2.574 0.030 2 86 9 9 GLN HG3 H 2.308 0.030 2 87 9 9 GLN C C 178.929 0.300 1 88 9 9 GLN CA C 59.195 0.300 1 89 9 9 GLN CB C 28.537 0.300 1 90 9 9 GLN CG C 34.223 0.300 1 91 9 9 GLN N N 119.754 0.300 1 92 9 9 GLN NE2 N 110.287 0.300 1 93 10 10 LEU H H 7.858 0.030 1 94 10 10 LEU HA H 4.362 0.030 1 95 10 10 LEU HB2 H 1.988 0.030 1 96 10 10 LEU HB3 H 1.988 0.030 1 97 10 10 LEU HD1 H 0.808 0.030 1 98 10 10 LEU HD2 H 0.874 0.030 1 99 10 10 LEU HG H 1.985 0.030 1 100 10 10 LEU C C 179.477 0.300 1 101 10 10 LEU CA C 58.289 0.300 1 102 10 10 LEU CB C 42.671 0.300 1 103 10 10 LEU CD1 C 26.394 0.300 2 104 10 10 LEU CD2 C 23.592 0.300 2 105 10 10 LEU CG C 27.877 0.300 1 106 10 10 LEU N N 119.776 0.300 1 107 11 11 VAL H H 8.677 0.030 1 108 11 11 VAL HA H 4.264 0.030 1 109 11 11 VAL HB H 2.321 0.030 1 110 11 11 VAL HG1 H 1.177 0.030 1 111 11 11 VAL HG2 H 1.038 0.030 1 112 11 11 VAL C C 182.182 0.300 1 113 11 11 VAL CA C 65.551 0.300 1 114 11 11 VAL CB C 31.897 0.300 1 115 11 11 VAL CG1 C 24.432 0.300 2 116 11 11 VAL CG2 C 21.347 0.300 2 117 11 11 VAL N N 124.314 0.300 1 118 12 12 GLU H H 8.477 0.030 1 119 12 12 GLU HA H 4.070 0.030 1 120 12 12 GLU HB2 H 2.119 0.030 2 121 12 12 GLU HB3 H 2.151 0.030 2 122 12 12 GLU HG2 H 2.553 0.030 2 123 12 12 GLU HG3 H 2.294 0.030 2 124 12 12 GLU C C 178.260 0.300 1 125 12 12 GLU CA C 58.865 0.300 1 126 12 12 GLU CB C 29.031 0.300 1 127 12 12 GLU CG C 37.008 0.300 1 128 12 12 GLU N N 121.626 0.300 1 129 13 13 MET H H 7.557 0.030 1 130 13 13 MET HA H 4.291 0.030 1 131 13 13 MET HB2 H 2.248 0.030 2 132 13 13 MET HB3 H 2.461 0.030 2 133 13 13 MET HE H 2.219 0.030 1 134 13 13 MET HG2 H 2.674 0.030 2 135 13 13 MET HG3 H 3.029 0.030 2 136 13 13 MET C C 176.216 0.300 1 137 13 13 MET CA C 56.723 0.300 1 138 13 13 MET CB C 33.399 0.300 1 139 13 13 MET CE C 17.492 0.300 1 140 13 13 MET CG C 32.815 0.300 1 141 13 13 MET N N 117.023 0.300 1 142 14 14 GLY H H 8.060 0.030 1 143 14 14 GLY HA2 H 4.115 0.030 2 144 14 14 GLY HA3 H 3.604 0.030 2 145 14 14 GLY C C 174.156 0.300 1 146 14 14 GLY CA C 44.772 0.300 1 147 14 14 GLY N N 105.504 0.300 1 148 15 15 PHE H H 7.081 0.030 1 149 15 15 PHE HA H 5.001 0.030 1 150 15 15 PHE HB2 H 2.931 0.030 2 151 15 15 PHE HB3 H 2.673 0.030 2 152 15 15 PHE HD1 H 7.479 0.030 1 153 15 15 PHE HD2 H 7.479 0.030 1 154 15 15 PHE HE1 H 7.384 0.030 1 155 15 15 PHE HE2 H 7.384 0.030 1 156 15 15 PHE HZ H 7.306 0.030 1 157 15 15 PHE C C 173.239 0.300 1 158 15 15 PHE CA C 56.251 0.300 1 159 15 15 PHE CB C 39.251 0.300 1 160 15 15 PHE CD1 C 131.577 0.300 1 161 15 15 PHE CD2 C 131.577 0.300 1 162 15 15 PHE CE1 C 131.701 0.300 1 163 15 15 PHE CE2 C 131.701 0.300 1 164 15 15 PHE CZ C 130.173 0.300 1 165 15 15 PHE N N 119.963 0.300 1 166 16 16 PRO HA H 4.580 0.030 1 167 16 16 PRO HB2 H 2.568 0.030 2 168 16 16 PRO HB3 H 1.998 0.030 2 169 16 16 PRO HD2 H 3.713 0.030 2 170 16 16 PRO HD3 H 4.330 0.030 2 171 16 16 PRO HG2 H 2.336 0.030 2 172 16 16 PRO HG3 H 2.186 0.030 2 173 16 16 PRO CA C 62.779 0.300 1 174 16 16 PRO CB C 32.115 0.300 1 175 16 16 PRO CD C 50.567 0.300 1 176 16 16 PRO CG C 27.996 0.300 1 177 17 17 MET HA H 4.023 0.030 1 178 17 17 MET HB2 H 2.575 0.030 2 179 17 17 MET HE H 2.077 0.030 1 180 17 17 MET HG2 H 2.055 0.030 2 181 17 17 MET C C 177.693 0.300 1 182 17 17 MET CA C 60.019 0.300 1 183 17 17 MET CB C 31.847 0.300 1 184 17 17 MET CE C 17.230 0.300 1 185 17 17 MET CG C 31.833 0.300 1 186 18 18 ASP H H 9.108 0.030 1 187 18 18 ASP HA H 4.304 0.030 1 188 18 18 ASP HB2 H 2.447 0.030 2 189 18 18 ASP HB3 H 2.380 0.030 2 190 18 18 ASP C C 179.013 0.300 1 191 18 18 ASP CA C 58.453 0.300 1 192 18 18 ASP CB C 40.824 0.300 1 193 18 18 ASP N N 116.588 0.300 1 194 19 19 ALA H H 6.946 0.030 1 195 19 19 ALA HA H 4.011 0.030 1 196 19 19 ALA HB H 0.949 0.030 1 197 19 19 ALA C C 178.748 0.300 1 198 19 19 ALA CA C 54.845 0.300 1 199 19 19 ALA CB C 18.235 0.300 1 200 19 19 ALA N N 119.943 0.300 1 201 20 20 CYS H H 7.643 0.030 1 202 20 20 CYS HA H 3.797 0.030 1 203 20 20 CYS HB2 H 2.548 0.030 2 204 20 20 CYS HB3 H 3.242 0.030 2 205 20 20 CYS C C 176.217 0.300 1 206 20 20 CYS CA C 63.481 0.300 1 207 20 20 CYS CB C 27.383 0.300 1 208 20 20 CYS N N 117.017 0.300 1 209 21 21 ARG H H 8.100 0.030 1 210 21 21 ARG HA H 3.658 0.030 1 211 21 21 ARG HB2 H 1.711 0.030 1 212 21 21 ARG HB3 H 1.711 0.030 1 213 21 21 ARG HD2 H 3.182 0.030 2 214 21 21 ARG HD3 H 3.145 0.030 2 215 21 21 ARG HG2 H 1.378 0.030 2 216 21 21 ARG HG3 H 1.721 0.030 2 217 21 21 ARG C C 178.301 0.300 1 218 21 21 ARG CA C 60.081 0.300 1 219 21 21 ARG CB C 29.938 0.300 1 220 21 21 ARG CD C 42.884 0.300 1 221 21 21 ARG CG C 28.233 0.300 1 222 21 21 ARG N N 117.527 0.300 1 223 22 22 LYS H H 7.210 0.030 1 224 22 22 LYS HA H 3.466 0.030 1 225 22 22 LYS HB2 H 1.446 0.030 2 226 22 22 LYS HB3 H 1.732 0.030 2 227 22 22 LYS HD2 H 1.844 0.030 1 228 22 22 LYS HD3 H 1.844 0.030 1 229 22 22 LYS HE2 H 3.039 0.030 2 230 22 22 LYS HE3 H 2.963 0.030 2 231 22 22 LYS HG2 H 1.299 0.030 2 232 22 22 LYS HG3 H 1.637 0.030 2 233 22 22 LYS C C 176.078 0.300 1 234 22 22 LYS CA C 60.184 0.300 1 235 22 22 LYS CB C 32.192 0.300 1 236 22 22 LYS CD C 29.855 0.300 1 237 22 22 LYS CE C 42.218 0.300 1 238 22 22 LYS CG C 27.053 0.300 1 239 22 22 LYS N N 117.569 0.300 1 240 23 23 ALA H H 7.963 0.030 1 241 23 23 ALA HA H 3.061 0.030 1 242 23 23 ALA HB H 1.676 0.030 1 243 23 23 ALA C C 180.079 0.300 1 244 23 23 ALA CA C 54.827 0.300 1 245 23 23 ALA CB C 19.965 0.300 1 246 23 23 ALA N N 120.864 0.300 1 247 24 24 VAL H H 7.389 0.030 1 248 24 24 VAL HA H 3.551 0.030 1 249 24 24 VAL HB H 1.913 0.030 1 250 24 24 VAL HG1 H 0.996 0.030 1 251 24 24 VAL HG2 H 0.917 0.030 1 252 24 24 VAL C C 176.910 0.300 1 253 24 24 VAL CA C 65.376 0.300 1 254 24 24 VAL CB C 31.811 0.300 1 255 24 24 VAL CG1 C 23.236 0.300 2 256 24 24 VAL CG2 C 23.835 0.300 2 257 24 24 VAL N N 116.468 0.300 1 258 25 25 TYR H H 7.887 0.030 1 259 25 25 TYR HA H 3.887 0.030 1 260 25 25 TYR HB2 H 2.517 0.030 2 261 25 25 TYR HB3 H 2.801 0.030 2 262 25 25 TYR HD1 H 6.175 0.030 1 263 25 25 TYR HD2 H 6.175 0.030 1 264 25 25 TYR HE1 H 6.526 0.030 1 265 25 25 TYR HE2 H 6.526 0.030 1 266 25 25 TYR C C 179.883 0.300 1 267 25 25 TYR CA C 61.820 0.300 1 268 25 25 TYR CB C 38.556 0.300 1 269 25 25 TYR CD1 C 132.785 0.300 1 270 25 25 TYR CD2 C 132.785 0.300 1 271 25 25 TYR CE1 C 118.236 0.300 1 272 25 25 TYR CE2 C 118.236 0.300 1 273 25 25 TYR N N 121.437 0.300 1 274 26 26 TYR H H 8.917 0.030 1 275 26 26 TYR HA H 4.076 0.030 1 276 26 26 TYR HB2 H 1.865 0.030 2 277 26 26 TYR HB3 H 2.949 0.030 2 278 26 26 TYR HD1 H 6.836 0.030 1 279 26 26 TYR HD2 H 6.836 0.030 1 280 26 26 TYR HE1 H 6.830 0.030 1 281 26 26 TYR HE2 H 6.830 0.030 1 282 26 26 TYR C C 177.181 0.300 1 283 26 26 TYR CA C 60.843 0.300 1 284 26 26 TYR CB C 37.244 0.300 1 285 26 26 TYR CD1 C 133.465 0.300 1 286 26 26 TYR CD2 C 133.465 0.300 1 287 26 26 TYR CE1 C 117.363 0.300 1 288 26 26 TYR CE2 C 117.363 0.300 1 289 26 26 TYR N N 117.128 0.300 1 290 27 27 THR H H 7.036 0.030 1 291 27 27 THR HA H 4.524 0.030 1 292 27 27 THR HB H 4.420 0.030 1 293 27 27 THR HG2 H 1.299 0.030 1 294 27 27 THR C C 175.322 0.300 1 295 27 27 THR CA C 60.926 0.300 1 296 27 27 THR CB C 69.167 0.300 1 297 27 27 THR CG2 C 21.449 0.300 1 298 27 27 THR N N 106.094 0.300 1 299 28 28 GLY H H 7.467 0.030 1 300 28 28 GLY HA2 H 3.738 0.030 1 301 28 28 GLY HA3 H 3.738 0.030 1 302 28 28 GLY C C 175.050 0.300 1 303 28 28 GLY CA C 46.998 0.300 1 304 28 28 GLY N N 110.742 0.300 1 305 29 29 ASN H H 8.775 0.030 1 306 29 29 ASN HA H 4.390 0.030 1 307 29 29 ASN HB2 H 2.368 0.030 2 308 29 29 ASN HB3 H 3.237 0.030 2 309 29 29 ASN HD21 H 6.744 0.030 2 310 29 29 ASN HD22 H 7.562 0.030 2 311 29 29 ASN C C 175.374 0.300 1 312 29 29 ASN CA C 53.780 0.300 1 313 29 29 ASN CB C 37.758 0.300 1 314 29 29 ASN N N 118.118 0.300 1 315 29 29 ASN ND2 N 112.277 0.300 1 316 30 30 SER H H 8.590 0.030 1 317 30 30 SER HA H 4.583 0.030 1 318 30 30 SER HB2 H 3.972 0.030 2 319 30 30 SER HB3 H 3.818 0.030 2 320 30 30 SER C C 175.255 0.300 1 321 30 30 SER CA C 58.007 0.300 1 322 30 30 SER CB C 64.470 0.300 1 323 30 30 SER N N 114.274 0.300 1 324 31 31 GLY H H 8.586 0.030 1 325 31 31 GLY HA2 H 4.685 0.030 2 326 31 31 GLY HA3 H 3.760 0.030 2 327 31 31 GLY C C 174.666 0.300 1 328 31 31 GLY CA C 44.278 0.300 1 329 31 31 GLY N N 110.801 0.300 1 330 32 32 ALA H H 8.927 0.030 1 331 32 32 ALA HA H 3.868 0.030 1 332 32 32 ALA HB H 1.412 0.030 1 333 32 32 ALA C C 178.907 0.300 1 334 32 32 ALA CA C 55.452 0.300 1 335 32 32 ALA CB C 18.729 0.300 1 336 32 32 ALA N N 121.289 0.300 1 337 33 33 GLU H H 8.666 0.030 1 338 33 33 GLU HA H 3.965 0.030 1 339 33 33 GLU HB2 H 2.074 0.030 2 340 33 33 GLU HB3 H 1.991 0.030 2 341 33 33 GLU HG2 H 2.291 0.030 1 342 33 33 GLU HG3 H 2.291 0.030 1 343 33 33 GLU C C 179.137 0.300 1 344 33 33 GLU CA C 60.467 0.300 1 345 33 33 GLU CB C 28.783 0.300 1 346 33 33 GLU CG C 36.553 0.300 1 347 33 33 GLU N N 119.318 0.300 1 348 34 34 ALA H H 8.490 0.030 1 349 34 34 ALA HA H 4.194 0.030 1 350 34 34 ALA HB H 1.420 0.030 1 351 34 34 ALA C C 181.180 0.300 1 352 34 34 ALA CA C 54.745 0.300 1 353 34 34 ALA CB C 18.446 0.300 1 354 34 34 ALA N N 121.243 0.300 1 355 35 35 ALA H H 7.467 0.030 1 356 35 35 ALA HA H 4.120 0.030 1 357 35 35 ALA HB H 1.326 0.030 1 358 35 35 ALA C C 179.149 0.300 1 359 35 35 ALA CA C 54.992 0.300 1 360 35 35 ALA CB C 19.059 0.300 1 361 35 35 ALA N N 120.250 0.300 1 362 36 36 MET H H 8.917 0.030 1 363 36 36 MET HA H 4.098 0.030 1 364 36 36 MET HB2 H 2.205 0.030 2 365 36 36 MET HB3 H 2.576 0.030 2 366 36 36 MET HE H 2.135 0.030 1 367 36 36 MET HG2 H 2.568 0.030 2 368 36 36 MET HG3 H 2.208 0.030 2 369 36 36 MET C C 178.059 0.300 1 370 36 36 MET CA C 57.959 0.300 1 371 36 36 MET CB C 31.833 0.300 1 372 36 36 MET CE C 17.034 0.300 1 373 36 36 MET CG C 32.119 0.300 1 374 36 36 MET N N 119.105 0.300 1 375 37 37 ASN H H 7.971 0.030 1 376 37 37 ASN HA H 4.461 0.030 1 377 37 37 ASN HB2 H 2.951 0.030 2 378 37 37 ASN HB3 H 2.878 0.030 2 379 37 37 ASN HD21 H 7.644 0.030 2 380 37 37 ASN HD22 H 7.045 0.030 2 381 37 37 ASN C C 177.926 0.300 1 382 37 37 ASN CA C 56.369 0.300 1 383 37 37 ASN CB C 38.173 0.300 1 384 37 37 ASN N N 117.326 0.300 1 385 37 37 ASN ND2 N 112.765 0.300 1 386 38 38 TRP H H 7.904 0.030 1 387 38 38 TRP HA H 4.177 0.030 1 388 38 38 TRP HB2 H 3.252 0.030 2 389 38 38 TRP HB3 H 3.748 0.030 2 390 38 38 TRP HD1 H 7.207 0.030 1 391 38 38 TRP HE1 H 9.692 0.030 1 392 38 38 TRP HE3 H 7.290 0.030 1 393 38 38 TRP HH2 H 7.008 0.030 1 394 38 38 TRP HZ2 H 6.721 0.030 1 395 38 38 TRP HZ3 H 6.974 0.030 1 396 38 38 TRP C C 179.348 0.300 1 397 38 38 TRP CA C 62.986 0.300 1 398 38 38 TRP CB C 30.078 0.300 1 399 38 38 TRP CD1 C 127.058 0.300 1 400 38 38 TRP CE3 C 119.996 0.300 1 401 38 38 TRP CH2 C 123.752 0.300 1 402 38 38 TRP CZ2 C 114.894 0.300 1 403 38 38 TRP CZ3 C 121.067 0.300 1 404 38 38 TRP N N 122.290 0.300 1 405 38 38 TRP NE1 N 130.553 0.300 1 406 39 39 VAL H H 8.565 0.030 1 407 39 39 VAL HA H 3.647 0.030 1 408 39 39 VAL HB H 2.118 0.030 1 409 39 39 VAL HG1 H 1.002 0.030 1 410 39 39 VAL HG2 H 0.376 0.030 1 411 39 39 VAL C C 177.481 0.300 1 412 39 39 VAL CA C 67.849 0.300 1 413 39 39 VAL CB C 31.494 0.300 1 414 39 39 VAL CG1 C 23.129 0.300 2 415 39 39 VAL CG2 C 21.202 0.300 2 416 39 39 VAL N N 119.699 0.300 1 417 40 40 MET H H 8.185 0.030 1 418 40 40 MET HA H 4.190 0.030 1 419 40 40 MET HB2 H 2.119 0.030 2 420 40 40 MET HB3 H 2.064 0.030 2 421 40 40 MET HE H 2.137 0.030 1 422 40 40 MET HG2 H 2.799 0.030 2 423 40 40 MET HG3 H 2.678 0.030 2 424 40 40 MET C C 178.699 0.300 1 425 40 40 MET CA C 57.720 0.300 1 426 40 40 MET CB C 31.751 0.300 1 427 40 40 MET CE C 17.034 0.300 1 428 40 40 MET CG C 32.418 0.300 1 429 40 40 MET N N 115.135 0.300 1 430 41 41 SER H H 7.503 0.030 1 431 41 41 SER HA H 4.208 0.030 1 432 41 41 SER HB2 H 3.429 0.030 2 433 41 41 SER HB3 H 3.613 0.030 2 434 41 41 SER C C 175.078 0.300 1 435 41 41 SER CA C 60.019 0.300 1 436 41 41 SER CB C 63.780 0.300 1 437 41 41 SER N N 112.005 0.300 1 438 42 42 HIS H H 7.497 0.030 1 439 42 42 HIS HA H 4.293 0.030 1 440 42 42 HIS HB2 H 1.445 0.030 2 441 42 42 HIS HB3 H 2.827 0.030 2 442 42 42 HIS HD2 H 6.033 0.030 1 443 42 42 HIS HE1 H 7.864 0.030 1 444 42 42 HIS C C 174.878 0.300 1 445 42 42 HIS CA C 56.805 0.300 1 446 42 42 HIS CB C 28.372 0.300 1 447 42 42 HIS CD2 C 121.094 0.300 1 448 42 42 HIS CE1 C 135.519 0.300 1 449 42 42 HIS N N 116.788 0.300 1 450 43 43 MET H H 7.363 0.030 1 451 43 43 MET HA H 2.406 0.030 1 452 43 43 MET HB2 H 1.787 0.030 1 453 43 43 MET HB3 H 1.787 0.030 1 454 43 43 MET HE H 2.127 0.030 1 455 43 43 MET HG2 H 2.268 0.030 2 456 43 43 MET HG3 H 2.384 0.030 2 457 43 43 MET C C 175.473 0.300 1 458 43 43 MET CA C 57.876 0.300 1 459 43 43 MET CB C 32.082 0.300 1 460 43 43 MET CE C 17.066 0.300 1 461 43 43 MET CG C 30.679 0.300 1 462 43 43 MET N N 119.081 0.300 1 463 44 44 ASP H H 7.994 0.030 1 464 44 44 ASP HA H 4.703 0.030 1 465 44 44 ASP HB2 H 2.445 0.030 2 466 44 44 ASP HB3 H 2.726 0.030 2 467 44 44 ASP C C 176.031 0.300 1 468 44 44 ASP CA C 53.673 0.300 1 469 44 44 ASP CB C 40.840 0.300 1 470 44 44 ASP N N 117.294 0.300 1 471 45 45 ASP H H 7.957 0.030 1 472 45 45 ASP HA H 4.706 0.030 1 473 45 45 ASP HB2 H 2.975 0.030 2 474 45 45 ASP HB3 H 2.869 0.030 2 475 45 45 ASP C C 176.862 0.300 1 476 45 45 ASP CA C 52.708 0.300 1 477 45 45 ASP CB C 40.487 0.300 1 478 45 45 ASP N N 123.915 0.300 1 479 46 46 PRO HA H 4.421 0.030 1 480 46 46 PRO HB2 H 2.002 0.030 2 481 46 46 PRO HB3 H 2.400 0.030 2 482 46 46 PRO HD2 H 3.965 0.030 2 483 46 46 PRO HD3 H 3.880 0.030 2 484 46 46 PRO HG2 H 2.089 0.030 1 485 46 46 PRO HG3 H 2.089 0.030 1 486 46 46 PRO C C 177.348 0.300 1 487 46 46 PRO CA C 64.885 0.300 1 488 46 46 PRO CB C 31.860 0.300 1 489 46 46 PRO CD C 50.825 0.300 1 490 46 46 PRO CG C 27.516 0.300 1 491 47 47 ASP H H 8.462 0.030 1 492 47 47 ASP HA H 4.682 0.030 1 493 47 47 ASP HB2 H 2.834 0.030 2 494 47 47 ASP HB3 H 2.607 0.030 2 495 47 47 ASP C C 176.957 0.300 1 496 47 47 ASP CA C 53.344 0.300 1 497 47 47 ASP CB C 40.652 0.300 1 498 47 47 ASP N N 115.696 0.300 1 499 48 48 PHE H H 7.755 0.030 1 500 48 48 PHE HA H 4.485 0.030 1 501 48 48 PHE HB2 H 3.027 0.030 2 502 48 48 PHE HB3 H 3.642 0.030 2 503 48 48 PHE HD1 H 7.229 0.030 1 504 48 48 PHE HD2 H 7.229 0.030 1 505 48 48 PHE HE1 H 7.340 0.030 1 506 48 48 PHE HE2 H 7.340 0.030 1 507 48 48 PHE HZ H 7.113 0.030 1 508 48 48 PHE C C 175.885 0.300 1 509 48 48 PHE CA C 60.487 0.300 1 510 48 48 PHE CB C 40.404 0.300 1 511 48 48 PHE CD1 C 132.901 0.300 1 512 48 48 PHE CD2 C 132.901 0.300 1 513 48 48 PHE CE1 C 130.781 0.300 1 514 48 48 PHE CE2 C 130.781 0.300 1 515 48 48 PHE CZ C 129.162 0.300 1 516 48 48 PHE N N 121.482 0.300 1 517 49 49 ALA H H 8.401 0.030 1 518 49 49 ALA HA H 4.095 0.030 1 519 49 49 ALA HB H 1.446 0.030 1 520 49 49 ALA C C 176.691 0.300 1 521 49 49 ALA CA C 51.695 0.300 1 522 49 49 ALA CB C 19.059 0.300 1 523 49 49 ALA N N 117.837 0.300 1 524 50 50 ASN H H 7.629 0.030 1 525 50 50 ASN HA H 4.777 0.030 1 526 50 50 ASN HB2 H 2.896 0.030 2 527 50 50 ASN HB3 H 2.811 0.030 2 528 50 50 ASN HD21 H 7.802 0.030 2 529 50 50 ASN HD22 H 7.033 0.030 2 530 50 50 ASN C C 173.590 0.300 1 531 50 50 ASN CA C 51.530 0.300 1 532 50 50 ASN CB C 37.190 0.300 1 533 50 50 ASN N N 118.568 0.300 1 534 50 50 ASN ND2 N 111.945 0.300 1 535 51 51 PRO HA H 4.219 0.030 1 536 51 51 PRO HB2 H 1.697 0.030 2 537 51 51 PRO HB3 H 2.162 0.030 2 538 51 51 PRO HD2 H 3.850 0.030 2 539 51 51 PRO HD3 H 3.601 0.030 2 540 51 51 PRO HG2 H 1.943 0.030 1 541 51 51 PRO HG3 H 1.943 0.030 1 542 51 51 PRO C C 176.633 0.300 1 543 51 51 PRO CA C 63.151 0.300 1 544 51 51 PRO CB C 32.356 0.300 1 545 51 51 PRO CD C 50.459 0.300 1 546 51 51 PRO CG C 27.341 0.300 1 547 52 52 LEU H H 8.431 0.030 1 548 52 52 LEU HA H 4.151 0.030 1 549 52 52 LEU HB2 H 1.189 0.030 2 550 52 52 LEU HB3 H 1.481 0.030 2 551 52 52 LEU HD1 H 0.322 0.030 1 552 52 52 LEU HD2 H 0.540 0.030 1 553 52 52 LEU HG H 1.105 0.030 1 554 52 52 LEU C C 175.839 0.300 1 555 52 52 LEU CA C 55.074 0.300 1 556 52 52 LEU CB C 42.741 0.300 1 557 52 52 LEU CD1 C 24.957 0.300 2 558 52 52 LEU CD2 C 23.560 0.300 2 559 52 52 LEU CG C 26.888 0.300 1 560 52 52 LEU N N 123.229 0.300 1 561 53 53 ILE H H 8.309 0.030 1 562 53 53 ILE HA H 4.075 0.030 1 563 53 53 ILE HB H 1.788 0.030 1 564 53 53 ILE HD1 H 0.777 0.030 1 565 53 53 ILE HG12 H 1.409 0.030 2 566 53 53 ILE HG13 H 1.075 0.030 2 567 53 53 ILE HG2 H 0.832 0.030 1 568 53 53 ILE C C 174.684 0.300 1 569 53 53 ILE CA C 60.514 0.300 1 570 53 53 ILE CB C 38.084 0.300 1 571 53 53 ILE CD1 C 12.314 0.300 1 572 53 53 ILE CG1 C 26.908 0.300 1 573 53 53 ILE CG2 C 17.246 0.300 1 574 53 53 ILE N N 127.769 0.300 1 575 54 54 LEU H H 7.808 0.030 1 576 54 54 LEU HA H 4.123 0.030 1 577 54 54 LEU HB2 H 1.415 0.030 1 578 54 54 LEU HB3 H 1.415 0.030 1 579 54 54 LEU HD1 H 0.650 0.030 1 580 54 54 LEU HD2 H 0.552 0.030 1 581 54 54 LEU HG H 1.281 0.030 1 582 54 54 LEU C C 182.263 0.300 1 583 54 54 LEU CA C 56.232 0.300 1 584 54 54 LEU CB C 43.619 0.300 1 585 54 54 LEU CD1 C 25.235 0.300 2 586 54 54 LEU CD2 C 23.145 0.300 2 587 54 54 LEU CG C 27.164 0.300 1 588 54 54 LEU N N 133.219 0.300 1 stop_ save_