data_11173 ####################### # 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 11173 _BMRB_flat_file_name bmr11173.str _Entry_type original _Submission_date 2010-05-20 _Accession_date 2010-05-20 _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" 323 "13C chemical shifts" 249 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 original author . stop_ _Original_release_date 2010-06-16 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 74 _Mol_residue_sequence ; GSSGSSGLDESVIIQLVEMG FPMDACRKAVYYTGNSGAEA AMNWVMSHMDDPDFANPLIL PGSSGPGSSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LEU 9 ASP 10 GLU 11 SER 12 VAL 13 ILE 14 ILE 15 GLN 16 LEU 17 VAL 18 GLU 19 MET 20 GLY 21 PHE 22 PRO 23 MET 24 ASP 25 ALA 26 CYS 27 ARG 28 LYS 29 ALA 30 VAL 31 TYR 32 TYR 33 THR 34 GLY 35 ASN 36 SER 37 GLY 38 ALA 39 GLU 40 ALA 41 ALA 42 MET 43 ASN 44 TRP 45 VAL 46 MET 47 SER 48 HIS 49 MET 50 ASP 51 ASP 52 PRO 53 ASP 54 PHE 55 ALA 56 ASN 57 PRO 58 LEU 59 ILE 60 LEU 61 PRO 62 GLY 63 SER 64 SER 65 GLY 66 PRO 67 GLY 68 SER 69 SER 70 GLY 71 PRO 72 SER 73 SER 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2DAG "Solution Structure Of The First Uba Domain In The Human Ubiquitin Specific Protease 5 (Isopeptidase 5)" 100.00 74 100.00 100.00 2.08e-44 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 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 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 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 0.9321 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 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 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 '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 7 7 GLY H H 8.223 0.030 1 2 7 7 GLY HA2 H 3.842 0.030 1 3 7 7 GLY HA3 H 3.842 0.030 1 4 7 7 GLY C C 171.117 0.300 1 5 7 7 GLY CA C 42.898 0.300 1 6 8 8 LEU H H 7.820 0.030 1 7 8 8 LEU HA H 4.153 0.030 1 8 8 8 LEU HB2 H 1.496 0.030 2 9 8 8 LEU HB3 H 1.082 0.030 2 10 8 8 LEU HD1 H 0.691 0.030 1 11 8 8 LEU HD2 H 0.734 0.030 1 12 8 8 LEU HG H 1.509 0.030 1 13 8 8 LEU C C 174.497 0.300 1 14 8 8 LEU CA C 51.645 0.300 1 15 8 8 LEU CB C 40.965 0.300 1 16 8 8 LEU CD1 C 20.713 0.300 2 17 8 8 LEU CD2 C 23.442 0.300 2 18 8 8 LEU CG C 24.150 0.300 1 19 8 8 LEU N N 119.147 0.300 1 20 9 9 ASP H H 8.087 0.030 1 21 9 9 ASP HA H 4.420 0.030 1 22 9 9 ASP HB2 H 2.792 0.030 2 23 9 9 ASP HB3 H 2.515 0.030 2 24 9 9 ASP C C 174.231 0.300 1 25 9 9 ASP CA C 52.127 0.300 1 26 9 9 ASP CB C 38.005 0.300 1 27 9 9 ASP N N 120.708 0.300 1 28 10 10 GLU H H 8.570 0.030 1 29 10 10 GLU HA H 3.885 0.030 1 30 10 10 GLU HB2 H 2.036 0.030 2 31 10 10 GLU HB3 H 1.897 0.030 2 32 10 10 GLU HG2 H 2.247 0.030 2 33 10 10 GLU HG3 H 2.318 0.030 2 34 10 10 GLU C C 175.769 0.300 1 35 10 10 GLU CA C 56.225 0.300 1 36 10 10 GLU CB C 27.157 0.300 1 37 10 10 GLU CG C 33.455 0.300 1 38 10 10 GLU N N 127.393 0.300 1 39 11 11 SER H H 8.338 0.030 1 40 11 11 SER HA H 4.095 0.030 1 41 11 11 SER HB2 H 3.874 0.030 1 42 11 11 SER HB3 H 3.874 0.030 1 43 11 11 SER C C 174.703 0.300 1 44 11 11 SER CA C 59.282 0.300 1 45 11 11 SER CB C 60.047 0.300 1 46 11 11 SER N N 114.584 0.300 1 47 12 12 VAL H H 7.314 0.030 1 48 12 12 VAL HA H 3.618 0.030 1 49 12 12 VAL HB H 2.001 0.030 1 50 12 12 VAL HG1 H 0.617 0.030 1 51 12 12 VAL HG2 H 0.893 0.030 1 52 12 12 VAL C C 174.824 0.300 1 53 12 12 VAL CA C 63.556 0.300 1 54 12 12 VAL CB C 29.245 0.300 1 55 12 12 VAL CG1 C 19.419 0.300 2 56 12 12 VAL CG2 C 20.712 0.300 2 57 12 12 VAL N N 124.415 0.300 1 58 13 13 ILE H H 7.274 0.030 1 59 13 13 ILE HA H 3.237 0.030 1 60 13 13 ILE HB H 1.862 0.030 1 61 13 13 ILE HD1 H 0.652 0.030 1 62 13 13 ILE HG12 H 1.617 0.030 2 63 13 13 ILE HG13 H 0.649 0.030 2 64 13 13 ILE HG2 H 0.720 0.030 1 65 13 13 ILE C C 175.103 0.300 1 66 13 13 ILE CA C 64.103 0.300 1 67 13 13 ILE CB C 35.414 0.300 1 68 13 13 ILE CD1 C 11.633 0.300 1 69 13 13 ILE CG1 C 27.519 0.300 1 70 13 13 ILE CG2 C 15.445 0.300 1 71 13 13 ILE N N 118.738 0.300 1 72 14 14 ILE H H 7.965 0.030 1 73 14 14 ILE HA H 3.629 0.030 1 74 14 14 ILE HB H 1.799 0.030 1 75 14 14 ILE HD1 H 0.739 0.030 1 76 14 14 ILE HG12 H 1.524 0.030 2 77 14 14 ILE HG13 H 1.234 0.030 2 78 14 14 ILE HG2 H 0.837 0.030 1 79 14 14 ILE C C 175.261 0.300 1 80 14 14 ILE CA C 61.945 0.300 1 81 14 14 ILE CB C 35.356 0.300 1 82 14 14 ILE CD1 C 10.126 0.300 1 83 14 14 ILE CG1 C 26.861 0.300 1 84 14 14 ILE CG2 C 15.248 0.300 1 85 14 14 ILE N N 116.677 0.300 1 86 15 15 GLN H H 7.433 0.030 1 87 15 15 GLN HA H 3.975 0.030 1 88 15 15 GLN HB2 H 2.071 0.030 2 89 15 15 GLN HB3 H 2.201 0.030 2 90 15 15 GLN HE21 H 6.639 0.030 2 91 15 15 GLN HE22 H 7.165 0.030 2 92 15 15 GLN HG2 H 2.483 0.030 2 93 15 15 GLN HG3 H 2.204 0.030 2 94 15 15 GLN C C 176.593 0.300 1 95 15 15 GLN CA C 56.889 0.300 1 96 15 15 GLN CB C 26.300 0.300 1 97 15 15 GLN CG C 31.870 0.300 1 98 15 15 GLN N N 119.408 0.300 1 99 15 15 GLN NE2 N 109.870 0.300 1 100 16 16 LEU H H 7.746 0.030 1 101 16 16 LEU HA H 4.271 0.030 1 102 16 16 LEU HB2 H 1.889 0.030 1 103 16 16 LEU HB3 H 1.889 0.030 1 104 16 16 LEU HD1 H 0.700 0.030 1 105 16 16 LEU HD2 H 0.782 0.030 1 106 16 16 LEU HG H 1.890 0.030 1 107 16 16 LEU C C 177.102 0.300 1 108 16 16 LEU CA C 55.960 0.300 1 109 16 16 LEU CB C 40.307 0.300 1 110 16 16 LEU CD1 C 24.040 0.300 2 111 16 16 LEU CD2 C 21.380 0.300 2 112 16 16 LEU CG C 25.463 0.300 1 113 16 16 LEU N N 119.356 0.300 1 114 17 17 VAL H H 8.576 0.030 1 115 17 17 VAL HA H 4.173 0.030 1 116 17 17 VAL HB H 2.222 0.030 1 117 17 17 VAL HG1 H 0.933 0.030 1 118 17 17 VAL HG2 H 1.071 0.030 1 119 17 17 VAL C C 179.901 0.300 1 120 17 17 VAL CA C 63.232 0.300 1 121 17 17 VAL CB C 29.574 0.300 1 122 17 17 VAL CG1 C 19.030 0.300 2 123 17 17 VAL CG2 C 22.076 0.300 2 124 17 17 VAL N N 124.066 0.300 1 125 18 18 GLU H H 8.389 0.030 1 126 18 18 GLU HA H 3.978 0.030 1 127 18 18 GLU HB2 H 2.091 0.030 2 128 18 18 GLU HB3 H 2.020 0.030 2 129 18 18 GLU HG2 H 2.187 0.030 2 130 18 18 GLU HG3 H 2.459 0.030 2 131 18 18 GLU C C 175.915 0.300 1 132 18 18 GLU CA C 56.472 0.300 1 133 18 18 GLU CB C 26.747 0.300 1 134 18 18 GLU CG C 34.643 0.300 1 135 18 18 GLU N N 121.147 0.300 1 136 19 19 MET H H 7.454 0.030 1 137 19 19 MET HA H 4.199 0.030 1 138 19 19 MET HB2 H 2.372 0.030 2 139 19 19 MET HB3 H 2.164 0.030 2 140 19 19 MET HE H 2.151 0.030 1 141 19 19 MET HG2 H 2.575 0.030 2 142 19 19 MET HG3 H 2.943 0.030 2 143 19 19 MET C C 173.855 0.300 1 144 19 19 MET CA C 54.514 0.300 1 145 19 19 MET CB C 30.972 0.300 1 146 19 19 MET CE C 15.094 0.300 1 147 19 19 MET CG C 30.461 0.300 1 148 19 19 MET N N 116.627 0.300 1 149 20 20 GLY H H 7.972 0.030 1 150 20 20 GLY HA2 H 4.002 0.030 2 151 20 20 GLY HA3 H 3.513 0.030 2 152 20 20 GLY C C 171.747 0.300 1 153 20 20 GLY CA C 42.416 0.300 1 154 20 20 GLY N N 105.047 0.300 1 155 21 21 PHE H H 6.952 0.030 1 156 21 21 PHE HA H 4.928 0.030 1 157 21 21 PHE HB2 H 2.565 0.030 2 158 21 21 PHE HB3 H 2.843 0.030 2 159 21 21 PHE HD1 H 7.390 0.030 1 160 21 21 PHE HD2 H 7.390 0.030 1 161 21 21 PHE HE1 H 7.283 0.030 1 162 21 21 PHE HE2 H 7.283 0.030 1 163 21 21 PHE HZ H 7.207 0.030 1 164 21 21 PHE C C 170.850 0.300 1 165 21 21 PHE CA C 53.787 0.300 1 166 21 21 PHE CB C 36.872 0.300 1 167 21 21 PHE CD1 C 129.107 0.300 1 168 21 21 PHE CD2 C 129.107 0.300 1 169 21 21 PHE CE1 C 129.528 0.300 1 170 21 21 PHE CE2 C 129.528 0.300 1 171 21 21 PHE CZ C 127.846 0.300 1 172 21 21 PHE N N 119.476 0.300 1 173 22 22 PRO HA H 4.478 0.030 1 174 22 22 PRO HB2 H 2.488 0.030 2 175 22 22 PRO HB3 H 1.862 0.030 2 176 22 22 PRO HD2 H 3.613 0.030 2 177 22 22 PRO HD3 H 4.257 0.030 2 178 22 22 PRO HG2 H 2.071 0.030 2 179 22 22 PRO HG3 H 2.244 0.030 2 180 22 22 PRO C C 176.884 0.300 1 181 22 22 PRO CA C 60.427 0.300 1 182 22 22 PRO CB C 29.886 0.300 1 183 22 22 PRO CD C 48.245 0.300 1 184 22 22 PRO CG C 25.683 0.300 1 185 23 23 MET H H 9.145 0.030 1 186 23 23 MET HA H 3.908 0.030 1 187 23 23 MET HB2 H 2.176 0.030 2 188 23 23 MET HB3 H 1.946 0.030 2 189 23 23 MET HE H 1.971 0.030 1 190 23 23 MET HG2 H 2.465 0.030 2 191 23 23 MET HG3 H 2.123 0.030 2 192 23 23 MET C C 175.382 0.300 1 193 23 23 MET CA C 57.689 0.300 1 194 23 23 MET CB C 29.367 0.300 1 195 23 23 MET CE C 14.879 0.300 1 196 23 23 MET CG C 29.262 0.300 1 197 23 23 MET N N 125.335 0.300 1 198 24 24 ASP H H 9.034 0.030 1 199 24 24 ASP HA H 4.207 0.030 1 200 24 24 ASP HB2 H 2.234 0.030 2 201 24 24 ASP HB3 H 2.325 0.030 2 202 24 24 ASP C C 176.714 0.300 1 203 24 24 ASP CA C 56.281 0.300 1 204 24 24 ASP CB C 38.509 0.300 1 205 24 24 ASP N N 116.046 0.300 1 206 25 25 ALA H H 6.791 0.030 1 207 25 25 ALA HA H 3.867 0.030 1 208 25 25 ALA HB H 0.741 0.030 1 209 25 25 ALA C C 176.375 0.300 1 210 25 25 ALA CA C 52.504 0.300 1 211 25 25 ALA CB C 15.827 0.300 1 212 25 25 ALA N N 119.320 0.300 1 213 26 26 CYS H H 7.500 0.030 1 214 26 26 CYS HA H 3.676 0.030 1 215 26 26 CYS HB2 H 3.129 0.030 2 216 26 26 CYS HB3 H 2.443 0.030 2 217 26 26 CYS C C 173.879 0.300 1 218 26 26 CYS CA C 61.163 0.300 1 219 26 26 CYS CB C 25.062 0.300 1 220 26 26 CYS N N 116.621 0.300 1 221 27 27 ARG H H 7.983 0.030 1 222 27 27 ARG HA H 3.544 0.030 1 223 27 27 ARG HB2 H 1.603 0.030 1 224 27 27 ARG HB3 H 1.603 0.030 1 225 27 27 ARG HD2 H 3.038 0.030 2 226 27 27 ARG HD3 H 3.092 0.030 2 227 27 27 ARG HG2 H 1.608 0.030 2 228 27 27 ARG HG3 H 1.273 0.030 2 229 27 27 ARG C C 175.842 0.300 1 230 27 27 ARG CA C 57.755 0.300 1 231 27 27 ARG CB C 27.518 0.300 1 232 27 27 ARG CD C 40.539 0.300 1 233 27 27 ARG CG C 25.895 0.300 1 234 27 27 ARG N N 117.036 0.300 1 235 28 28 LYS H H 7.045 0.030 1 236 28 28 LYS HA H 3.341 0.030 1 237 28 28 LYS HB2 H 1.620 0.030 2 238 28 28 LYS HB3 H 1.304 0.030 2 239 28 28 LYS HD2 H 1.728 0.030 2 240 28 28 LYS HD3 H 1.767 0.030 2 241 28 28 LYS HE2 H 2.850 0.030 2 242 28 28 LYS HE3 H 2.954 0.030 2 243 28 28 LYS HG2 H 1.536 0.030 2 244 28 28 LYS HG3 H 1.189 0.030 2 245 28 28 LYS C C 173.637 0.300 1 246 28 28 LYS CA C 57.859 0.300 1 247 28 28 LYS CB C 29.656 0.300 1 248 28 28 LYS CD C 27.472 0.300 1 249 28 28 LYS CE C 39.769 0.300 1 250 28 28 LYS CG C 24.698 0.300 1 251 28 28 LYS N N 116.858 0.300 1 252 29 29 ALA H H 7.840 0.030 1 253 29 29 ALA HA H 2.948 0.030 1 254 29 29 ALA HB H 1.583 0.030 1 255 29 29 ALA C C 177.611 0.300 1 256 29 29 ALA CA C 52.431 0.300 1 257 29 29 ALA CB C 17.730 0.300 1 258 29 29 ALA N N 120.415 0.300 1 259 30 30 VAL H H 7.263 0.030 1 260 30 30 VAL HA H 3.467 0.030 1 261 30 30 VAL HB H 1.804 0.030 1 262 30 30 VAL HG1 H 0.931 0.030 1 263 30 30 VAL HG2 H 0.819 0.030 1 264 30 30 VAL C C 174.558 0.300 1 265 30 30 VAL CA C 63.044 0.300 1 266 30 30 VAL CB C 29.533 0.300 1 267 30 30 VAL CG1 C 21.064 0.300 2 268 30 30 VAL CG2 C 21.718 0.300 2 269 30 30 VAL N N 116.057 0.300 1 270 31 31 TYR H H 7.816 0.030 1 271 31 31 TYR HA H 3.760 0.030 1 272 31 31 TYR HB2 H 2.691 0.030 2 273 31 31 TYR HB3 H 2.392 0.030 2 274 31 31 TYR HD1 H 6.071 0.030 1 275 31 31 TYR HD2 H 6.071 0.030 1 276 31 31 TYR HE1 H 6.414 0.030 1 277 31 31 TYR HE2 H 6.414 0.030 1 278 31 31 TYR C C 177.611 0.300 1 279 31 31 TYR CA C 59.600 0.300 1 280 31 31 TYR CB C 36.231 0.300 1 281 31 31 TYR CD1 C 130.481 0.300 1 282 31 31 TYR CD2 C 130.481 0.300 1 283 31 31 TYR CE1 C 115.726 0.300 1 284 31 31 TYR CE2 C 115.726 0.300 1 285 31 31 TYR N N 120.964 0.300 1 286 32 32 TYR H H 8.878 0.030 1 287 32 32 TYR HA H 3.978 0.030 1 288 32 32 TYR HB2 H 2.862 0.030 2 289 32 32 TYR HB3 H 1.778 0.030 2 290 32 32 TYR HD1 H 6.731 0.030 1 291 32 32 TYR HD2 H 6.731 0.030 1 292 32 32 TYR HE1 H 6.717 0.030 1 293 32 32 TYR HE2 H 6.717 0.030 1 294 32 32 TYR C C 174.849 0.300 1 295 32 32 TYR CA C 58.504 0.300 1 296 32 32 TYR CB C 34.864 0.300 1 297 32 32 TYR CD1 C 131.019 0.300 1 298 32 32 TYR CD2 C 131.019 0.300 1 299 32 32 TYR CE1 C 114.881 0.300 1 300 32 32 TYR CE2 C 114.881 0.300 1 301 32 32 TYR N N 116.644 0.300 1 302 33 33 THR H H 6.907 0.030 1 303 33 33 THR HA H 4.432 0.030 1 304 33 33 THR HB H 4.350 0.030 1 305 33 33 THR HG2 H 1.224 0.030 1 306 33 33 THR C C 172.910 0.300 1 307 33 33 THR CA C 58.599 0.300 1 308 33 33 THR CB C 66.749 0.300 1 309 33 33 THR CG2 C 19.180 0.300 1 310 33 33 THR N N 105.515 0.300 1 311 34 34 GLY H H 7.378 0.030 1 312 34 34 GLY HA2 H 3.629 0.030 1 313 34 34 GLY HA3 H 3.629 0.030 1 314 34 34 GLY C C 172.740 0.300 1 315 34 34 GLY CA C 44.669 0.300 1 316 34 34 GLY N N 110.309 0.300 1 317 35 35 ASN H H 8.687 0.030 1 318 35 35 ASN HA H 4.257 0.030 1 319 35 35 ASN HB2 H 3.164 0.030 2 320 35 35 ASN HB3 H 2.234 0.030 2 321 35 35 ASN HD21 H 6.633 0.030 2 322 35 35 ASN HD22 H 7.395 0.030 2 323 35 35 ASN C C 172.959 0.300 1 324 35 35 ASN CA C 51.534 0.300 1 325 35 35 ASN CB C 35.411 0.300 1 326 35 35 ASN N N 117.621 0.300 1 327 35 35 ASN ND2 N 111.939 0.300 1 328 36 36 SER H H 8.550 0.030 1 329 36 36 SER HA H 4.513 0.030 1 330 36 36 SER HB2 H 3.885 0.030 2 331 36 36 SER HB3 H 3.699 0.030 2 332 36 36 SER C C 172.934 0.300 1 333 36 36 SER CA C 55.408 0.300 1 334 36 36 SER CB C 62.103 0.300 1 335 36 36 SER N N 113.778 0.300 1 336 37 37 GLY H H 8.537 0.030 1 337 37 37 GLY HA2 H 4.606 0.030 2 338 37 37 GLY HA3 H 3.664 0.030 2 339 37 37 GLY C C 172.377 0.300 1 340 37 37 GLY CA C 41.998 0.300 1 341 37 37 GLY N N 110.688 0.300 1 342 38 38 ALA H H 8.844 0.030 1 343 38 38 ALA HA H 3.763 0.030 1 344 38 38 ALA HB H 1.315 0.030 1 345 38 38 ALA C C 176.545 0.300 1 346 38 38 ALA CA C 53.114 0.300 1 347 38 38 ALA CB C 16.231 0.300 1 348 38 38 ALA N N 120.734 0.300 1 349 39 39 GLU H H 8.566 0.030 1 350 39 39 GLU HA H 3.862 0.030 1 351 39 39 GLU HB2 H 1.896 0.030 2 352 39 39 GLU HB3 H 1.982 0.030 2 353 39 39 GLU HG2 H 2.211 0.030 1 354 39 39 GLU HG3 H 2.211 0.030 1 355 39 39 GLU C C 176.775 0.300 1 356 39 39 GLU CA C 58.123 0.300 1 357 39 39 GLU CB C 26.366 0.300 1 358 39 39 GLU CG C 34.263 0.300 1 359 39 39 GLU N N 118.961 0.300 1 360 40 40 ALA H H 8.424 0.030 1 361 40 40 ALA HA H 4.095 0.030 1 362 40 40 ALA HB H 1.327 0.030 1 363 40 40 ALA C C 178.847 0.300 1 364 40 40 ALA CA C 52.427 0.300 1 365 40 40 ALA CB C 16.168 0.300 1 366 40 40 ALA N N 120.828 0.300 1 367 41 41 ALA H H 7.338 0.030 1 368 41 41 ALA HA H 4.030 0.030 1 369 41 41 ALA HB H 1.225 0.030 1 370 41 41 ALA C C 176.908 0.300 1 371 41 41 ALA CA C 52.751 0.300 1 372 41 41 ALA CB C 16.711 0.300 1 373 41 41 ALA N N 119.739 0.300 1 374 42 42 MET H H 8.841 0.030 1 375 42 42 MET HA H 4.035 0.030 1 376 42 42 MET HB2 H 2.120 0.030 1 377 42 42 MET HB3 H 2.120 0.030 1 378 42 42 MET HG2 H 2.491 0.030 1 379 42 42 MET HG3 H 2.491 0.030 1 380 42 42 MET C C 175.769 0.300 1 381 42 42 MET CA C 55.502 0.300 1 382 42 42 MET CB C 29.409 0.300 1 383 42 42 MET CG C 30.043 0.300 1 384 42 42 MET N N 118.705 0.300 1 385 43 43 ASN H H 7.860 0.030 1 386 43 43 ASN HA H 4.372 0.030 1 387 43 43 ASN HB2 H 2.785 0.030 2 388 43 43 ASN HB3 H 2.858 0.030 2 389 43 43 ASN HD21 H 6.944 0.030 2 390 43 43 ASN HD22 H 7.548 0.030 2 391 43 43 ASN C C 175.673 0.300 1 392 43 43 ASN CA C 54.097 0.300 1 393 43 43 ASN CB C 35.781 0.300 1 394 43 43 ASN N N 116.968 0.300 1 395 43 43 ASN ND2 N 112.485 0.300 1 396 44 44 TRP H H 7.790 0.030 1 397 44 44 TRP HA H 4.089 0.030 1 398 44 44 TRP HB2 H 3.668 0.030 2 399 44 44 TRP HB3 H 3.164 0.030 2 400 44 44 TRP HD1 H 7.120 0.030 1 401 44 44 TRP HE1 H 9.674 0.030 1 402 44 44 TRP HE3 H 7.211 0.030 1 403 44 44 TRP HH2 H 6.958 0.030 1 404 44 44 TRP HZ2 H 6.712 0.030 1 405 44 44 TRP HZ3 H 6.897 0.030 1 406 44 44 TRP C C 177.029 0.300 1 407 44 44 TRP CA C 60.745 0.300 1 408 44 44 TRP CB C 27.706 0.300 1 409 44 44 TRP CD1 C 124.644 0.300 1 410 44 44 TRP CE3 C 117.641 0.300 1 411 44 44 TRP CH2 C 121.392 0.300 1 412 44 44 TRP CZ2 C 112.421 0.300 1 413 44 44 TRP CZ3 C 118.838 0.300 1 414 44 44 TRP N N 121.911 0.300 1 415 44 44 TRP NE1 N 130.181 0.300 1 416 45 45 VAL H H 8.478 0.030 1 417 45 45 VAL HA H 3.553 0.030 1 418 45 45 VAL HB H 2.043 0.030 1 419 45 45 VAL HG1 H 0.262 0.030 1 420 45 45 VAL HG2 H 0.902 0.030 1 421 45 45 VAL C C 175.188 0.300 1 422 45 45 VAL CA C 65.666 0.300 1 423 45 45 VAL CB C 29.081 0.300 1 424 45 45 VAL CG1 C 18.880 0.300 2 425 45 45 VAL CG2 C 20.774 0.300 2 426 45 45 VAL N N 119.255 0.300 1 427 46 46 MET H H 8.133 0.030 1 428 46 46 MET HA H 4.105 0.030 1 429 46 46 MET HB2 H 1.990 0.030 2 430 46 46 MET HB3 H 2.031 0.030 2 431 46 46 MET HE H 2.029 0.030 1 432 46 46 MET HG2 H 2.594 0.030 2 433 46 46 MET HG3 H 2.722 0.030 2 434 46 46 MET C C 176.399 0.300 1 435 46 46 MET CA C 55.354 0.300 1 436 46 46 MET CB C 29.245 0.300 1 437 46 46 MET CE C 14.678 0.300 1 438 46 46 MET CG C 29.957 0.300 1 439 46 46 MET N N 114.488 0.300 1 440 47 47 SER H H 7.405 0.030 1 441 47 47 SER HA H 4.122 0.030 1 442 47 47 SER HB2 H 3.385 0.030 2 443 47 47 SER HB3 H 3.554 0.030 2 444 47 47 SER C C 172.765 0.300 1 445 47 47 SER CA C 57.535 0.300 1 446 47 47 SER CB C 61.502 0.300 1 447 47 47 SER N N 111.320 0.300 1 448 48 48 HIS H H 7.369 0.030 1 449 48 48 HIS HA H 4.177 0.030 1 450 48 48 HIS HB2 H 2.782 0.030 2 451 48 48 HIS HB3 H 1.420 0.030 2 452 48 48 HIS HD2 H 5.963 0.030 1 453 48 48 HIS HE1 H 7.962 0.030 1 454 48 48 HIS C C 172.280 0.300 1 455 48 48 HIS CA C 54.403 0.300 1 456 48 48 HIS CB C 25.918 0.300 1 457 48 48 HIS CD2 C 117.282 0.300 1 458 48 48 HIS CE1 C 132.485 0.300 1 459 48 48 HIS N N 116.112 0.300 1 460 49 49 MET H H 7.217 0.030 1 461 49 49 MET HA H 2.108 0.030 1 462 49 49 MET HB2 H 1.652 0.030 1 463 49 49 MET HB3 H 1.652 0.030 1 464 49 49 MET HG2 H 2.134 0.030 2 465 49 49 MET HG3 H 2.261 0.030 2 466 49 49 MET C C 173.007 0.300 1 467 49 49 MET CA C 55.495 0.300 1 468 49 49 MET CB C 29.765 0.300 1 469 49 49 MET CG C 28.318 0.300 1 470 49 49 MET N N 118.775 0.300 1 471 50 50 ASP H H 7.870 0.030 1 472 50 50 ASP HA H 4.606 0.030 1 473 50 50 ASP HB2 H 2.633 0.030 2 474 50 50 ASP HB3 H 2.345 0.030 2 475 50 50 ASP C C 173.758 0.300 1 476 50 50 ASP CA C 51.440 0.300 1 477 50 50 ASP CB C 38.444 0.300 1 478 50 50 ASP N N 116.781 0.300 1 479 51 51 ASP H H 7.917 0.030 1 480 51 51 ASP HA H 4.606 0.030 1 481 51 51 ASP HB2 H 2.814 0.030 2 482 51 51 ASP HB3 H 2.865 0.030 2 483 51 51 ASP C C 174.606 0.300 1 484 51 51 ASP CA C 50.804 0.300 1 485 51 51 ASP CB C 37.470 0.300 1 486 51 51 ASP N N 123.728 0.300 1 487 52 52 PRO HA H 4.330 0.030 1 488 52 52 PRO HB2 H 2.326 0.030 2 489 52 52 PRO HB3 H 1.908 0.030 2 490 52 52 PRO HD2 H 3.776 0.030 2 491 52 52 PRO HD3 H 3.879 0.030 2 492 52 52 PRO HG2 H 2.010 0.030 1 493 52 52 PRO HG3 H 2.010 0.030 1 494 52 52 PRO C C 174.921 0.300 1 495 52 52 PRO CA C 62.651 0.300 1 496 52 52 PRO CB C 29.409 0.300 1 497 52 52 PRO CD C 48.367 0.300 1 498 52 52 PRO CG C 25.298 0.300 1 499 53 53 ASP H H 8.302 0.030 1 500 53 53 ASP HA H 4.606 0.030 1 501 53 53 ASP HB2 H 2.501 0.030 2 502 53 53 ASP HB3 H 2.827 0.030 2 503 53 53 ASP C C 174.727 0.300 1 504 53 53 ASP CA C 50.640 0.300 1 505 53 53 ASP CB C 38.062 0.300 1 506 53 53 ASP N N 114.591 0.300 1 507 54 54 PHE H H 7.645 0.030 1 508 54 54 PHE HA H 4.388 0.030 1 509 54 54 PHE HB2 H 3.622 0.030 2 510 54 54 PHE HB3 H 2.900 0.030 2 511 54 54 PHE HD1 H 7.174 0.030 1 512 54 54 PHE HD2 H 7.174 0.030 1 513 54 54 PHE HE1 H 7.301 0.030 1 514 54 54 PHE HE2 H 7.301 0.030 1 515 54 54 PHE HZ H 7.018 0.030 1 516 54 54 PHE C C 173.661 0.300 1 517 54 54 PHE CA C 58.541 0.300 1 518 54 54 PHE CB C 38.127 0.300 1 519 54 54 PHE CD1 C 130.756 0.300 1 520 54 54 PHE CD2 C 130.756 0.300 1 521 54 54 PHE CE1 C 128.299 0.300 1 522 54 54 PHE CE2 C 128.299 0.300 1 523 54 54 PHE CZ C 126.844 0.300 1 524 54 54 PHE N N 121.450 0.300 1 525 55 55 ALA H H 8.398 0.030 1 526 55 55 ALA HA H 3.975 0.030 1 527 55 55 ALA HB H 1.362 0.030 1 528 55 55 ALA C C 174.219 0.300 1 529 55 55 ALA CA C 49.208 0.300 1 530 55 55 ALA CB C 16.661 0.300 1 531 55 55 ALA N N 116.543 0.300 1 532 56 56 ASN H H 7.433 0.030 1 533 56 56 ASN HA H 4.671 0.030 1 534 56 56 ASN HB2 H 2.731 0.030 2 535 56 56 ASN HB3 H 2.797 0.030 2 536 56 56 ASN HD21 H 6.955 0.030 2 537 56 56 ASN HD22 H 7.695 0.030 2 538 56 56 ASN C C 171.238 0.300 1 539 56 56 ASN CA C 49.318 0.300 1 540 56 56 ASN CB C 34.673 0.300 1 541 56 56 ASN N N 118.057 0.300 1 542 56 56 ASN ND2 N 111.257 0.300 1 543 57 57 PRO HA H 4.097 0.030 1 544 57 57 PRO HB2 H 2.085 0.030 2 545 57 57 PRO HB3 H 1.592 0.030 2 546 57 57 PRO HD2 H 3.493 0.030 2 547 57 57 PRO HD3 H 3.753 0.030 2 548 57 57 PRO HG2 H 1.862 0.030 1 549 57 57 PRO HG3 H 1.862 0.030 1 550 57 57 PRO C C 174.291 0.300 1 551 57 57 PRO CA C 60.710 0.300 1 552 57 57 PRO CB C 30.043 0.300 1 553 57 57 PRO CD C 48.058 0.300 1 554 57 57 PRO CG C 24.969 0.300 1 555 58 58 LEU H H 8.386 0.030 1 556 58 58 LEU HA H 4.025 0.030 1 557 58 58 LEU HB2 H 1.396 0.030 2 558 58 58 LEU HB3 H 1.057 0.030 2 559 58 58 LEU HD1 H 0.172 0.030 1 560 58 58 LEU HD2 H 0.413 0.030 1 561 58 58 LEU HG H 0.952 0.030 1 562 58 58 LEU C C 173.443 0.300 1 563 58 58 LEU CA C 52.645 0.300 1 564 58 58 LEU CB C 40.508 0.300 1 565 58 58 LEU CD1 C 22.975 0.300 2 566 58 58 LEU CD2 C 20.964 0.300 2 567 58 58 LEU CG C 24.484 0.300 1 568 58 58 LEU N N 122.987 0.300 1 569 59 59 ILE H H 8.280 0.030 1 570 59 59 ILE HA H 3.990 0.030 1 571 59 59 ILE HB H 1.652 0.030 1 572 59 59 ILE HD1 H 0.675 0.030 1 573 59 59 ILE HG12 H 1.315 0.030 2 574 59 59 ILE HG13 H 0.958 0.030 2 575 59 59 ILE HG2 H 0.659 0.030 1 576 59 59 ILE C C 172.983 0.300 1 577 59 59 ILE CA C 57.800 0.300 1 578 59 59 ILE CB C 35.799 0.300 1 579 59 59 ILE CD1 C 9.908 0.300 1 580 59 59 ILE CG1 C 24.558 0.300 1 581 59 59 ILE CG2 C 14.853 0.300 1 582 59 59 ILE N N 127.397 0.300 1 583 60 60 LEU H H 8.260 0.030 1 584 60 60 LEU HA H 4.351 0.030 1 585 60 60 LEU HB2 H 1.269 0.030 2 586 60 60 LEU HB3 H 1.370 0.030 2 587 60 60 LEU HD1 H 0.592 0.030 1 588 60 60 LEU HD2 H 0.455 0.030 1 589 60 60 LEU HG H 1.244 0.030 1 590 60 60 LEU C C 172.813 0.300 1 591 60 60 LEU CA C 50.180 0.300 1 592 60 60 LEU CB C 39.054 0.300 1 593 60 60 LEU CD1 C 22.754 0.300 2 594 60 60 LEU CD2 C 20.645 0.300 2 595 60 60 LEU CG C 24.720 0.300 1 596 60 60 LEU N N 128.490 0.300 1 597 61 61 PRO HA H 4.294 0.030 1 598 61 61 PRO HB2 H 1.824 0.030 2 599 61 61 PRO HB3 H 2.199 0.030 2 600 61 61 PRO HD2 H 3.684 0.030 2 601 61 61 PRO HD3 H 3.494 0.030 2 602 61 61 PRO HG2 H 1.985 0.030 2 603 61 61 PRO HG3 H 1.931 0.030 2 604 61 61 PRO CA C 60.915 0.300 1 605 61 61 PRO CB C 29.513 0.300 1 606 61 61 PRO CD C 48.204 0.300 1 607 61 61 PRO CG C 25.238 0.300 1 608 62 62 GLY H H 8.409 0.030 1 609 62 62 GLY HA2 H 3.873 0.030 1 610 62 62 GLY HA3 H 3.873 0.030 1 611 62 62 GLY CA C 43.091 0.300 1 612 62 62 GLY N N 109.403 0.300 1 613 71 71 PRO HA H 4.374 0.030 1 614 71 71 PRO HB2 H 2.176 0.030 2 615 71 71 PRO HB3 H 1.850 0.030 2 616 71 71 PRO HD2 H 3.513 0.030 1 617 71 71 PRO HD3 H 3.513 0.030 1 618 71 71 PRO HG2 H 1.908 0.030 1 619 71 71 PRO HG3 H 1.908 0.030 1 620 71 71 PRO C C 175.042 0.300 1 621 71 71 PRO CA C 60.886 0.300 1 622 71 71 PRO CB C 29.738 0.300 1 623 71 71 PRO CD C 47.423 0.300 1 624 71 71 PRO CG C 24.805 0.300 1 625 72 72 SER H H 8.430 0.030 1 626 72 72 SER C C 172.304 0.300 1 627 72 72 SER CA C 56.016 0.300 1 628 72 72 SER CB C 61.650 0.300 1 629 72 72 SER N N 116.032 0.300 1 stop_ save_