data_36012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of nedd8 from Trypanosoma brucei ; _BMRB_accession_number 36012 _BMRB_flat_file_name bmr36012.str _Entry_type original _Submission_date 2016-07-25 _Accession_date 2016-09-20 _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 Wang R. . . 2 Liao S. . . 3 Zhang J. . . 4 Tu X. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 389 "13C chemical shifts" 223 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-24 original BMRB . stop_ _Original_release_date 2016-09-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of nedd8 from Trypanosoma brucei ; _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 Wang R. . . 2 Liao S. . . 3 Zhang J. . . 4 Tu X. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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, putative' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9697.252 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MGHHHHHHMLLKVKTVSNKV IQITSLTDDNTIAELKGKLE ESEGIPGNMIRLVYQGKQLE DEKRLKDYQMSAGATFHMVV ALRAGC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 MET 2 -6 GLY 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 HIS 9 1 MET 10 2 LEU 11 3 LEU 12 4 LYS 13 5 VAL 14 6 LYS 15 7 THR 16 8 VAL 17 9 SER 18 10 ASN 19 11 LYS 20 12 VAL 21 13 ILE 22 14 GLN 23 15 ILE 24 16 THR 25 17 SER 26 18 LEU 27 19 THR 28 20 ASP 29 21 ASP 30 22 ASN 31 23 THR 32 24 ILE 33 25 ALA 34 26 GLU 35 27 LEU 36 28 LYS 37 29 GLY 38 30 LYS 39 31 LEU 40 32 GLU 41 33 GLU 42 34 SER 43 35 GLU 44 36 GLY 45 37 ILE 46 38 PRO 47 39 GLY 48 40 ASN 49 41 MET 50 42 ILE 51 43 ARG 52 44 LEU 53 45 VAL 54 46 TYR 55 47 GLN 56 48 GLY 57 49 LYS 58 50 GLN 59 51 LEU 60 52 GLU 61 53 ASP 62 54 GLU 63 55 LYS 64 56 ARG 65 57 LEU 66 58 LYS 67 59 ASP 68 60 TYR 69 61 GLN 70 62 MET 71 63 SER 72 64 ALA 73 65 GLY 74 66 ALA 75 67 THR 76 68 PHE 77 69 HIS 78 70 MET 79 71 VAL 80 72 VAL 81 73 ALA 82 74 LEU 83 75 ARG 84 76 ALA 85 77 GLY 86 78 CYS 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 _Strain _Gene_mnemonic $entity_1 'Trypanosoma brucei' 185431 Eukaryota . Trypanosoma brucei '927/4 GUTat10.1' Tb927.4.2540 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 'recombinant technology' . . . . plasmid . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 20 mM NaH2PO4 Sodium dihydrogen phosphate, 150 nM NaCl sodium chloride, 25 uM Arg arginine, 25 uM Glu glutamine, 2 mM DTT Dithiothreitol, 2 uM EDTA Ethylene Diamine Tetraacetic Acid, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . Dithiothreitol 2 mM 'natural abundance' 'Ethylene Diamine Tetraacetic Acid' 2 uM 'natural abundance' 'Sodium dihydrogen phosphate' 20 mM 'natural abundance' arginine 25 uM 'natural abundance' glutamine 25 uM 'natural abundance' 'sodium chloride' 150 uM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.7 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_2 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 na indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 na indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_2 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 9 MET H H 8.366 . 1 2 1 9 MET HA H 4.502 . 1 3 1 9 MET HB2 H 1.708 . 2 4 1 9 MET HB3 H 1.872 . 2 5 1 9 MET HE H 2.253 . 1 6 1 9 MET CA C 54.388 . 1 7 1 9 MET CB C 34.716 . 1 8 1 9 MET CG C 31.334 . 1 9 1 9 MET N N 121.454 . 1 10 2 10 LEU H H 8.251 . 1 11 2 10 LEU HA H 4.474 . 1 12 2 10 LEU HB2 H 1.482 . 2 13 2 10 LEU HB3 H 1.631 . 2 14 2 10 LEU HG H 1.292 . 1 15 2 10 LEU HD1 H 0.775 . 2 16 2 10 LEU HD2 H 0.775 . 2 17 2 10 LEU CA C 55.275 . 1 18 2 10 LEU CB C 41.902 . 1 19 2 10 LEU CG C 28.219 . 1 20 2 10 LEU CD1 C 24.511 . 2 21 2 10 LEU N N 125.142 . 1 22 3 11 LEU H H 8.307 . 1 23 3 11 LEU HA H 4.796 . 1 24 3 11 LEU HB2 H 1.164 . 2 25 3 11 LEU HB3 H 1.599 . 2 26 3 11 LEU HD1 H 0.659 . 2 27 3 11 LEU HD2 H 0.659 . 2 28 3 11 LEU CA C 53.043 . 1 29 3 11 LEU CB C 44.508 . 1 30 3 11 LEU CG C 26.715 . 1 31 3 11 LEU N N 126.326 . 1 32 4 12 LYS H H 8.428 . 1 33 4 12 LYS HA H 5.080 . 1 34 4 12 LYS HB2 H 1.398 . 2 35 4 12 LYS HB3 H 1.849 . 2 36 4 12 LYS HG2 H 1.472 . 2 37 4 12 LYS HG3 H 1.472 . 2 38 4 12 LYS HD2 H 1.134 . 2 39 4 12 LYS HD3 H 1.134 . 2 40 4 12 LYS HE2 H 2.756 . 2 41 4 12 LYS HE3 H 2.756 . 2 42 4 12 LYS CA C 54.632 . 1 43 4 12 LYS CB C 34.425 . 1 44 4 12 LYS CG C 25.459 . 1 45 4 12 LYS N N 121.349 . 1 46 5 13 VAL H H 9.088 . 1 47 5 13 VAL HA H 4.688 . 1 48 5 13 VAL HB H 1.869 . 1 49 5 13 VAL HG1 H 0.740 . 2 50 5 13 VAL HG2 H 0.740 . 2 51 5 13 VAL CA C 60.326 . 1 52 5 13 VAL CB C 33.830 . 1 53 5 13 VAL CG1 C 22.384 . 2 54 5 13 VAL CG2 C 20.738 . 2 55 5 13 VAL N N 122.408 . 1 56 6 14 LYS H H 9.029 . 1 57 6 14 LYS HA H 5.352 . 1 58 6 14 LYS HB2 H 1.336 . 2 59 6 14 LYS HB3 H 1.696 . 2 60 6 14 LYS HG2 H 1.221 . 2 61 6 14 LYS HG3 H 1.221 . 2 62 6 14 LYS HD2 H 1.518 . 2 63 6 14 LYS HD3 H 1.518 . 2 64 6 14 LYS CA C 54.675 . 1 65 6 14 LYS CB C 34.184 . 1 66 6 14 LYS CG C 25.016 . 1 67 6 14 LYS N N 127.778 . 1 68 7 15 THR H H 8.790 . 1 69 7 15 THR HA H 4.860 . 1 70 7 15 THR HG2 H 1.169 . 1 71 7 15 THR CA C 60.392 . 1 72 7 15 THR CB C 71.189 . 1 73 7 15 THR CG2 C 21.383 . 1 74 7 15 THR N N 116.723 . 1 75 8 16 VAL H H 8.872 . 1 76 8 16 VAL HA H 4.103 . 1 77 8 16 VAL HB H 2.328 . 1 78 8 16 VAL HG1 H 1.119 . 2 79 8 16 VAL HG2 H 1.119 . 2 80 8 16 VAL CA C 64.712 . 1 81 8 16 VAL CB C 31.160 . 1 82 8 16 VAL CG1 C 21.314 . 2 83 8 16 VAL N N 119.340 . 1 84 9 17 SER H H 7.859 . 1 85 9 17 SER HA H 4.513 . 1 86 9 17 SER HB2 H 3.886 . 2 87 9 17 SER HB3 H 4.055 . 2 88 9 17 SER CA C 57.913 . 1 89 9 17 SER CB C 63.243 . 1 90 9 17 SER N N 114.630 . 1 91 10 18 ASN H H 8.229 . 1 92 10 18 ASN HA H 4.192 . 1 93 10 18 ASN HB2 H 3.056 . 2 94 10 18 ASN CA C 54.961 . 1 95 10 18 ASN CB C 36.295 . 1 96 10 18 ASN N N 115.509 . 1 97 11 19 LYS H H 7.315 . 1 98 11 19 LYS HA H 4.255 . 1 99 11 19 LYS HB2 H 1.609 . 2 100 11 19 LYS HG2 H 1.099 . 2 101 11 19 LYS HG3 H 1.555 . 2 102 11 19 LYS HD2 H 1.404 . 2 103 11 19 LYS HD3 H 1.404 . 2 104 11 19 LYS HE2 H 2.825 . 2 105 11 19 LYS HE3 H 2.825 . 2 106 11 19 LYS CA C 56.347 . 1 107 11 19 LYS CB C 32.936 . 1 108 11 19 LYS CG C 24.874 . 1 109 11 19 LYS CD C 29.387 . 1 110 11 19 LYS CE C 41.870 . 1 111 11 19 LYS N N 120.345 . 1 112 12 20 VAL H H 8.576 . 1 113 12 20 VAL HA H 4.637 . 1 114 12 20 VAL HB H 1.901 . 1 115 12 20 VAL HG1 H 0.700 . 1 116 12 20 VAL HG2 H 0.851 . 1 117 12 20 VAL CA C 61.749 . 1 118 12 20 VAL CB C 32.192 . 1 119 12 20 VAL CG1 C 21.360 . 2 120 12 20 VAL N N 125.270 . 1 121 13 21 ILE H H 9.486 . 1 122 13 21 ILE HA H 4.153 . 1 123 13 21 ILE HB H 1.675 . 1 124 13 21 ILE HG12 H 1.333 . 2 125 13 21 ILE HG13 H 1.333 . 2 126 13 21 ILE HG2 H 0.916 . 1 127 13 21 ILE HD1 H 0.744 . 1 128 13 21 ILE CA C 60.445 . 1 129 13 21 ILE CB C 40.195 . 1 130 13 21 ILE CG1 C 27.574 . 1 131 13 21 ILE CG2 C 14.815 . 1 132 13 21 ILE CD1 C 17.726 . 1 133 13 21 ILE N N 130.928 . 1 134 14 22 GLN H H 8.803 . 1 135 14 22 GLN HA H 5.062 . 1 136 14 22 GLN HB2 H 1.914 . 2 137 14 22 GLN HB3 H 2.323 . 2 138 14 22 GLN CA C 54.795 . 1 139 14 22 GLN CB C 29.601 . 1 140 14 22 GLN CG C 34.955 . 1 141 14 22 GLN N N 124.762 . 1 142 15 23 ILE H H 9.076 . 1 143 15 23 ILE HA H 4.513 . 1 144 15 23 ILE HB H 1.755 . 1 145 15 23 ILE HG12 H 1.125 . 2 146 15 23 ILE HG13 H 1.696 . 2 147 15 23 ILE HG2 H 0.904 . 1 148 15 23 ILE HD1 H 0.628 . 1 149 15 23 ILE CA C 59.639 . 1 150 15 23 ILE CB C 39.171 . 1 151 15 23 ILE CG1 C 26.624 . 1 152 15 23 ILE CG2 C 17.067 . 1 153 15 23 ILE N N 126.010 . 1 154 16 24 THR H H 9.047 . 1 155 16 24 THR HA H 4.904 . 1 156 16 24 THR HB H 4.458 . 1 157 16 24 THR HG2 H 1.071 . 1 158 16 24 THR CA C 61.462 . 1 159 16 24 THR CB C 69.657 . 1 160 16 24 THR CG2 C 21.108 . 1 161 16 24 THR N N 118.074 . 1 162 17 25 SER H H 7.330 . 1 163 17 25 SER HA H 4.440 . 1 164 17 25 SER HB2 H 3.748 . 2 165 17 25 SER HB3 H 4.053 . 2 166 17 25 SER CA C 58.002 . 1 167 17 25 SER CB C 64.268 . 1 168 17 25 SER N N 113.130 . 1 169 18 26 LEU H H 8.728 . 1 170 18 26 LEU HA H 4.739 . 1 171 18 26 LEU HB2 H 1.436 . 2 172 18 26 LEU HB3 H 1.829 . 2 173 18 26 LEU HD1 H 0.624 . 2 174 18 26 LEU HD2 H 0.624 . 2 175 18 26 LEU CA C 53.858 . 1 176 18 26 LEU CB C 42.490 . 1 177 18 26 LEU CG C 26.703 . 1 178 18 26 LEU N N 123.241 . 1 179 19 27 THR H H 9.363 . 1 180 19 27 THR HA H 4.816 . 1 181 19 27 THR HB H 4.339 . 1 182 19 27 THR HG2 H 0.846 . 1 183 19 27 THR CA C 59.575 . 1 184 19 27 THR CB C 72.043 . 1 185 19 27 THR CG2 C 20.598 . 1 186 19 27 THR N N 111.915 . 1 187 20 28 ASP H H 8.785 . 1 188 20 28 ASP HA H 4.333 . 1 189 20 28 ASP HB2 H 2.739 . 2 190 20 28 ASP HB3 H 2.739 . 2 191 20 28 ASP CA C 55.729 . 1 192 20 28 ASP CB C 39.382 . 1 193 20 28 ASP N N 117.183 . 1 194 21 29 ASP H H 7.775 . 1 195 21 29 ASP HA H 4.674 . 1 196 21 29 ASP HB2 H 2.200 . 2 197 21 29 ASP HB3 H 2.485 . 2 198 21 29 ASP CA C 54.770 . 1 199 21 29 ASP CB C 42.294 . 1 200 21 29 ASP N N 116.327 . 1 201 22 30 ASN H H 7.829 . 1 202 22 30 ASN HA H 4.892 . 1 203 22 30 ASN HB2 H 2.897 . 2 204 22 30 ASN CA C 55.810 . 1 205 22 30 ASN CB C 41.101 . 1 206 22 30 ASN N N 117.269 . 1 207 23 31 THR H H 9.145 . 1 208 23 31 THR HA H 5.206 . 1 209 23 31 THR HB H 4.839 . 1 210 23 31 THR HG2 H 1.150 . 1 211 23 31 THR CA C 59.830 . 1 212 23 31 THR CB C 72.396 . 1 213 23 31 THR CG2 C 21.306 . 1 214 23 31 THR N N 108.639 . 1 215 24 32 ILE H H 8.477 . 1 216 24 32 ILE HA H 3.686 . 1 217 24 32 ILE HB H 2.689 . 1 218 24 32 ILE HG12 H 1.784 . 2 219 24 32 ILE HG13 H 1.288 . 2 220 24 32 ILE HG2 H 0.683 . 1 221 24 32 ILE HD1 H 0.524 . 1 222 24 32 ILE CA C 61.580 . 1 223 24 32 ILE CB C 33.344 . 1 224 24 32 ILE CG1 C 27.055 . 1 225 24 32 ILE CG2 C 17.338 . 1 226 24 32 ILE CD1 C 9.259 . 1 227 24 32 ILE N N 120.336 . 1 228 25 33 ALA H H 8.951 . 1 229 25 33 ALA HA H 3.871 . 1 230 25 33 ALA HB H 1.417 . 1 231 25 33 ALA HB H 1.389 . 1 232 25 33 ALA CA C 55.956 . 1 233 25 33 ALA CB C 18.160 . 1 234 25 33 ALA N N 123.489 . 1 235 26 34 GLU H H 7.988 . 1 236 26 34 GLU HA H 4.015 . 1 237 26 34 GLU HB2 H 1.838 . 2 238 26 34 GLU HB3 H 2.624 . 2 239 26 34 GLU HG2 H 2.184 . 2 240 26 34 GLU HG3 H 2.460 . 2 241 26 34 GLU CA C 59.351 . 1 242 26 34 GLU CB C 28.722 . 1 243 26 34 GLU CG C 38.179 . 1 244 26 34 GLU N N 120.101 . 1 245 27 35 LEU H H 8.083 . 1 246 27 35 LEU HA H 4.033 . 1 247 27 35 LEU HB2 H 1.179 . 2 248 27 35 LEU HB3 H 2.281 . 2 249 27 35 LEU HD1 H 0.533 . 1 250 27 35 LEU HD2 H 0.751 . 1 251 27 35 LEU CA C 58.662 . 1 252 27 35 LEU CB C 40.157 . 1 253 27 35 LEU CG C 27.395 . 1 254 27 35 LEU CD2 C 23.022 . 2 255 27 35 LEU N N 124.025 . 1 256 28 36 LYS H H 8.746 . 1 257 28 36 LYS HA H 3.799 . 1 258 28 36 LYS HB2 H 1.775 . 2 259 28 36 LYS HB3 H 2.048 . 2 260 28 36 LYS HD2 H 1.627 . 2 261 28 36 LYS HD3 H 1.695 . 2 262 28 36 LYS CA C 61.510 . 1 263 28 36 LYS CB C 31.848 . 1 264 28 36 LYS CG C 27.841 . 1 265 28 36 LYS CD C 29.947 . 1 266 28 36 LYS N N 119.471 . 1 267 29 37 GLY H H 8.096 . 1 268 29 37 GLY HA2 H 3.908 . 2 269 29 37 GLY CA C 47.042 . 1 270 29 37 GLY N N 106.034 . 1 271 30 38 LYS H H 7.704 . 1 272 30 38 LYS HA H 4.237 . 1 273 30 38 LYS HB2 H 1.929 . 2 274 30 38 LYS HB3 H 2.192 . 2 275 30 38 LYS HG2 H 1.679 . 2 276 30 38 LYS HG3 H 1.679 . 2 277 30 38 LYS HD2 H 1.335 . 2 278 30 38 LYS HD3 H 1.335 . 2 279 30 38 LYS CA C 57.342 . 1 280 30 38 LYS CB C 30.533 . 1 281 30 38 LYS CG C 24.154 . 1 282 30 38 LYS CD C 27.674 . 1 283 30 38 LYS N N 121.196 . 1 284 31 39 LEU H H 7.948 . 1 285 31 39 LEU HA H 4.295 . 1 286 31 39 LEU HB2 H 1.191 . 2 287 31 39 LEU HB3 H 2.052 . 2 288 31 39 LEU HD1 H 0.798 . 2 289 31 39 LEU HD2 H 0.798 . 2 290 31 39 LEU CA C 57.282 . 1 291 31 39 LEU CB C 42.192 . 1 292 31 39 LEU CG C 27.207 . 1 293 31 39 LEU N N 121.657 . 1 294 32 40 GLU H H 8.714 . 1 295 32 40 GLU HA H 4.354 . 1 296 32 40 GLU HB2 H 2.187 . 2 297 32 40 GLU HB3 H 2.287 . 2 298 32 40 GLU HG2 H 1.928 . 2 299 32 40 GLU HG3 H 1.928 . 2 300 32 40 GLU CA C 59.304 . 1 301 32 40 GLU CB C 29.339 . 1 302 32 40 GLU CG C 35.942 . 1 303 32 40 GLU N N 123.295 . 1 304 33 41 GLU H H 7.470 . 1 305 33 41 GLU HA H 3.986 . 1 306 33 41 GLU HB2 H 2.160 . 2 307 33 41 GLU HB3 H 2.408 . 2 308 33 41 GLU CA C 59.142 . 1 309 33 41 GLU CB C 29.602 . 1 310 33 41 GLU CG C 36.014 . 1 311 33 41 GLU N N 118.296 . 1 312 34 42 SER H H 8.054 . 1 313 34 42 SER HB2 H 3.919 . 2 314 34 42 SER HB3 H 4.252 . 2 315 34 42 SER CA C 61.150 . 1 316 34 42 SER CB C 63.578 . 1 317 34 42 SER N N 112.266 . 1 318 35 43 GLU H H 8.908 . 1 319 35 43 GLU HA H 4.367 . 1 320 35 43 GLU HB2 H 1.777 . 2 321 35 43 GLU HB3 H 2.246 . 2 322 35 43 GLU HG2 H 2.052 . 2 323 35 43 GLU HG3 H 2.347 . 2 324 35 43 GLU CA C 55.056 . 1 325 35 43 GLU CB C 30.544 . 1 326 35 43 GLU CG C 36.868 . 1 327 35 43 GLU N N 116.449 . 1 328 36 44 GLY H H 7.930 . 1 329 36 44 GLY HA2 H 3.899 . 2 330 36 44 GLY HA3 H 3.899 . 2 331 36 44 GLY CA C 46.424 . 1 332 36 44 GLY N N 108.168 . 1 333 37 45 ILE H H 6.446 . 1 334 37 45 ILE CA C 56.730 . 1 335 37 45 ILE CB C 41.219 . 1 336 37 45 ILE N N 120.326 . 1 337 38 46 PRO HA H 4.176 . 1 338 38 46 PRO HB2 H 1.881 . 2 339 38 46 PRO HB3 H 2.290 . 2 340 38 46 PRO HG2 H 2.018 . 2 341 38 46 PRO HG3 H 2.018 . 2 342 38 46 PRO HD2 H 3.564 . 2 343 38 46 PRO HD3 H 3.848 . 2 344 38 46 PRO CA C 63.018 . 1 345 38 46 PRO CB C 32.159 . 1 346 38 46 PRO CG C 27.645 . 1 347 38 46 PRO CD C 50.462 . 1 348 39 47 GLY H H 9.228 . 1 349 39 47 GLY HA2 H 3.579 . 2 350 39 47 GLY HA3 H 3.873 . 2 351 39 47 GLY CA C 47.606 . 1 352 39 47 GLY N N 111.710 . 1 353 40 48 ASN H H 8.325 . 1 354 40 48 ASN HA H 4.512 . 1 355 40 48 ASN HB2 H 2.765 . 2 356 40 48 ASN HB3 H 2.985 . 2 357 40 48 ASN CA C 54.473 . 1 358 40 48 ASN CB C 36.510 . 1 359 40 48 ASN N N 114.967 . 1 360 41 49 MET H H 8.247 . 1 361 41 49 MET HA H 4.557 . 1 362 41 49 MET HB2 H 1.994 . 2 363 41 49 MET HB3 H 2.344 . 2 364 41 49 MET HG2 H 2.453 . 2 365 41 49 MET HG3 H 2.535 . 2 366 41 49 MET CA C 54.886 . 1 367 41 49 MET CB C 32.632 . 1 368 41 49 MET CG C 32.280 . 1 369 41 49 MET N N 118.446 . 1 370 42 50 ILE H H 7.422 . 1 371 42 50 ILE HA H 4.096 . 1 372 42 50 ILE HB H 1.848 . 1 373 42 50 ILE HG2 H 0.740 . 1 374 42 50 ILE HD1 H 0.562 . 1 375 42 50 ILE CA C 62.749 . 1 376 42 50 ILE CB C 39.436 . 1 377 42 50 ILE CG1 C 27.773 . 1 378 42 50 ILE CG2 C 17.816 . 1 379 42 50 ILE N N 119.569 . 1 380 43 51 ARG H H 8.967 . 1 381 43 51 ARG HA H 4.580 . 1 382 43 51 ARG HB2 H 1.625 . 2 383 43 51 ARG HB3 H 1.758 . 2 384 43 51 ARG HG2 H 1.552 . 2 385 43 51 ARG HG3 H 1.552 . 2 386 43 51 ARG HD2 H 3.045 . 2 387 43 51 ARG HD3 H 3.045 . 2 388 43 51 ARG CA C 53.962 . 1 389 43 51 ARG CB C 31.029 . 1 390 43 51 ARG CG C 27.195 . 1 391 43 51 ARG CD C 43.112 . 1 392 43 51 ARG N N 127.179 . 1 393 44 52 LEU H H 8.603 . 1 394 44 52 LEU HA H 5.407 . 1 395 44 52 LEU HB2 H 1.066 . 2 396 44 52 LEU HB3 H 1.430 . 2 397 44 52 LEU HD1 H 0.698 . 1 398 44 52 LEU CA C 52.695 . 1 399 44 52 LEU CB C 46.655 . 1 400 44 52 LEU CG C 26.527 . 1 401 44 52 LEU CD2 C 23.810 . 2 402 44 52 LEU N N 122.639 . 1 403 45 53 VAL H H 8.960 . 1 404 45 53 VAL HA H 4.708 . 1 405 45 53 VAL HB H 1.834 . 1 406 45 53 VAL HG1 H 0.715 . 2 407 45 53 VAL HG2 H 0.715 . 2 408 45 53 VAL CA C 60.583 . 1 409 45 53 VAL CB C 34.601 . 1 410 45 53 VAL CG1 C 20.996 . 2 411 45 53 VAL N N 121.931 . 1 412 46 54 TYR H H 8.879 . 1 413 46 54 TYR HA H 5.089 . 1 414 46 54 TYR HB2 H 2.566 . 2 415 46 54 TYR HB3 H 2.608 . 2 416 46 54 TYR CA C 56.075 . 1 417 46 54 TYR CB C 41.669 . 1 418 46 54 TYR N N 126.384 . 1 419 47 55 GLN H H 9.323 . 1 420 47 55 GLN HA H 3.656 . 1 421 47 55 GLN HB2 H 1.634 . 2 422 47 55 GLN HB3 H 1.882 . 2 423 47 55 GLN HG2 H 1.177 . 2 424 47 55 GLN HG3 H 1.177 . 2 425 47 55 GLN CA C 56.274 . 1 426 47 55 GLN CB C 25.441 . 1 427 47 55 GLN CG C 32.889 . 1 428 47 55 GLN N N 127.041 . 1 429 48 56 GLY H H 8.358 . 1 430 48 56 GLY HA2 H 3.423 . 2 431 48 56 GLY HA3 H 4.065 . 2 432 48 56 GLY CA C 45.373 . 1 433 48 56 GLY N N 102.991 . 1 434 49 57 LYS H H 7.819 . 1 435 49 57 LYS HA H 4.617 . 1 436 49 57 LYS HB2 H 1.446 . 2 437 49 57 LYS HB3 H 1.852 . 2 438 49 57 LYS HE2 H 3.096 . 2 439 49 57 LYS HE3 H 3.053 . 2 440 49 57 LYS CA C 54.340 . 1 441 49 57 LYS CB C 34.201 . 1 442 49 57 LYS CG C 24.153 . 1 443 49 57 LYS CD C 29.026 . 1 444 49 57 LYS N N 121.595 . 1 445 50 58 GLN H H 8.757 . 1 446 50 58 GLN HA H 4.585 . 1 447 50 58 GLN HB2 H 1.993 . 2 448 50 58 GLN HB3 H 2.320 . 2 449 50 58 GLN CA C 55.778 . 1 450 50 58 GLN CB C 28.701 . 1 451 50 58 GLN CG C 34.664 . 1 452 50 58 GLN N N 122.484 . 1 453 51 59 LEU H H 8.442 . 1 454 51 59 LEU HA H 4.300 . 1 455 51 59 LEU HB2 H 0.999 . 2 456 51 59 LEU HB3 H 1.363 . 2 457 51 59 LEU HG H 1.272 . 1 458 51 59 LEU CA C 54.139 . 1 459 51 59 LEU CB C 42.225 . 1 460 51 59 LEU CD1 C 25.107 . 2 461 51 59 LEU CD2 C 20.660 . 2 462 51 59 LEU N N 125.130 . 1 463 52 60 GLU H H 8.125 . 1 464 52 60 GLU HA H 4.459 . 1 465 52 60 GLU HB2 H 1.951 . 2 466 52 60 GLU HB3 H 2.241 . 2 467 52 60 GLU HG2 H 2.296 . 2 468 52 60 GLU HG3 H 2.296 . 2 469 52 60 GLU CA C 56.110 . 1 470 52 60 GLU CB C 31.046 . 1 471 52 60 GLU CG C 36.202 . 1 472 52 60 GLU N N 122.551 . 1 473 53 61 ASP H H 8.346 . 1 474 53 61 ASP HA H 4.145 . 1 475 53 61 ASP HB2 H 2.651 . 2 476 53 61 ASP HB3 H 2.571 . 2 477 53 61 ASP CA C 57.699 . 1 478 53 61 ASP CB C 41.011 . 1 479 53 61 ASP N N 122.235 . 1 480 54 62 GLU H H 8.756 . 1 481 54 62 GLU HA H 4.315 . 1 482 54 62 GLU HB2 H 2.009 . 2 483 54 62 GLU HB3 H 2.126 . 2 484 54 62 GLU HG2 H 2.266 . 2 485 54 62 GLU HG3 H 2.266 . 2 486 54 62 GLU CA C 57.336 . 1 487 54 62 GLU CB C 29.042 . 1 488 54 62 GLU CG C 36.296 . 1 489 54 62 GLU N N 113.128 . 1 490 55 63 LYS H H 7.677 . 1 491 55 63 LYS HA H 4.251 . 1 492 55 63 LYS HB2 H 1.861 . 2 493 55 63 LYS HB3 H 2.306 . 2 494 55 63 LYS HG2 H 1.353 . 2 495 55 63 LYS HG3 H 1.544 . 2 496 55 63 LYS HD2 H 1.384 . 2 497 55 63 LYS HD3 H 1.384 . 2 498 55 63 LYS HE2 H 2.819 . 2 499 55 63 LYS HE3 H 2.819 . 2 500 55 63 LYS CA C 55.957 . 1 501 55 63 LYS CB C 32.944 . 1 502 55 63 LYS CG C 26.160 . 1 503 55 63 LYS CD C 28.973 . 1 504 55 63 LYS CE C 42.383 . 1 505 55 63 LYS N N 119.869 . 1 506 56 64 ARG H H 8.797 . 1 507 56 64 ARG HA H 4.724 . 1 508 56 64 ARG HB2 H 1.719 . 2 509 56 64 ARG HB3 H 1.587 . 2 510 56 64 ARG HG2 H 1.162 . 2 511 56 64 ARG HG3 H 0.835 . 2 512 56 64 ARG HD2 H 3.129 . 2 513 56 64 ARG HD3 H 3.330 . 2 514 56 64 ARG CB C 31.120 . 1 515 56 64 ARG CD C 43.428 . 1 516 56 64 ARG N N 117.724 . 1 517 57 65 LEU H H 8.728 . 1 518 57 65 LEU HA H 4.038 . 1 519 57 65 LEU HB2 H 1.388 . 2 520 57 65 LEU HB3 H 1.896 . 2 521 57 65 LEU HG H 1.595 . 1 522 57 65 LEU HD1 H 0.789 . 2 523 57 65 LEU HD2 H 0.789 . 2 524 57 65 LEU CA C 59.424 . 1 525 57 65 LEU CB C 40.398 . 1 526 57 65 LEU CD1 C 25.789 . 2 527 57 65 LEU N N 123.223 . 1 528 58 66 LYS H H 8.681 . 1 529 58 66 LYS HA H 4.409 . 1 530 58 66 LYS HB2 H 1.601 . 2 531 58 66 LYS HB3 H 1.951 . 2 532 58 66 LYS HG2 H 1.182 . 2 533 58 66 LYS HG3 H 1.326 . 2 534 58 66 LYS HE2 H 2.788 . 2 535 58 66 LYS HE3 H 2.788 . 2 536 58 66 LYS CA C 57.834 . 1 537 58 66 LYS CB C 31.124 . 1 538 58 66 LYS CG C 23.285 . 1 539 58 66 LYS CD C 29.708 . 1 540 58 66 LYS CE C 41.229 . 1 541 58 66 LYS N N 114.073 . 1 542 59 67 ASP H H 7.862 . 1 543 59 67 ASP HA H 4.419 . 1 544 59 67 ASP HB2 H 2.736 . 2 545 59 67 ASP HB3 H 2.429 . 2 546 59 67 ASP CA C 56.506 . 1 547 59 67 ASP CB C 40.048 . 1 548 59 67 ASP N N 120.640 . 1 549 60 68 TYR H H 7.545 . 1 550 60 68 TYR HA H 4.616 . 1 551 60 68 TYR HB2 H 2.635 . 2 552 60 68 TYR HB3 H 3.206 . 2 553 60 68 TYR CA C 58.150 . 1 554 60 68 TYR CB C 39.329 . 1 555 60 68 TYR N N 117.775 . 1 556 61 69 GLN H H 8.155 . 1 557 61 69 GLN HA H 4.183 . 1 558 61 69 GLN HB2 H 2.181 . 2 559 61 69 GLN HB3 H 2.181 . 2 560 61 69 GLN HG2 H 2.318 . 2 561 61 69 GLN HG3 H 2.318 . 2 562 61 69 GLN CA C 56.617 . 1 563 61 69 GLN CB C 26.578 . 1 564 61 69 GLN CG C 34.106 . 1 565 61 69 GLN N N 117.450 . 1 566 62 70 MET H H 7.997 . 1 567 62 70 MET HA H 4.470 . 1 568 62 70 MET HB2 H 1.823 . 2 569 62 70 MET HG2 H 2.222 . 2 570 62 70 MET HG3 H 2.351 . 2 571 62 70 MET CA C 55.767 . 1 572 62 70 MET CB C 33.105 . 1 573 62 70 MET CG C 31.870 . 1 574 62 70 MET N N 120.193 . 1 575 63 71 SER H H 8.073 . 1 576 63 71 SER HA H 4.530 . 1 577 63 71 SER HB2 H 3.890 . 2 578 63 71 SER HB3 H 3.867 . 2 579 63 71 SER CA C 57.654 . 1 580 63 71 SER CB C 64.803 . 1 581 63 71 SER N N 116.722 . 1 582 64 72 ALA H H 8.492 . 1 583 64 72 ALA HA H 4.256 . 1 584 64 72 ALA HB H 1.435 . 1 585 64 72 ALA CA C 53.566 . 1 586 64 72 ALA CB C 18.242 . 1 587 64 72 ALA N N 123.286 . 1 588 65 73 GLY H H 8.907 . 1 589 65 73 GLY HA2 H 3.539 . 2 590 65 73 GLY HA3 H 4.145 . 2 591 65 73 GLY CA C 45.127 . 1 592 65 73 GLY N N 110.294 . 1 593 66 74 ALA H H 7.572 . 1 594 66 74 ALA HA H 4.288 . 1 595 66 74 ALA HB H 1.338 . 1 596 66 74 ALA CA C 52.876 . 1 597 66 74 ALA CB C 19.826 . 1 598 66 74 ALA N N 123.229 . 1 599 67 75 THR H H 8.253 . 1 600 67 75 THR HA H 5.060 . 1 601 67 75 THR HB H 3.954 . 1 602 67 75 THR HG2 H 0.917 . 1 603 67 75 THR CA C 61.493 . 1 604 67 75 THR CB C 71.022 . 1 605 67 75 THR CG2 C 20.605 . 1 606 67 75 THR N N 116.161 . 1 607 68 76 PHE H H 8.989 . 1 608 68 76 PHE HA H 5.369 . 1 609 68 76 PHE HB3 H 3.002 . 2 610 68 76 PHE CA C 54.013 . 1 611 68 76 PHE CB C 40.893 . 1 612 68 76 PHE N N 124.518 . 1 613 69 77 HIS H H 9.300 . 1 614 69 77 HIS HA H 5.146 . 1 615 69 77 HIS HB2 H 2.939 . 2 616 69 77 HIS HB3 H 3.110 . 2 617 69 77 HIS CA C 56.131 . 1 618 69 77 HIS CB C 31.584 . 1 619 69 77 HIS N N 120.835 . 1 620 70 78 MET H H 8.563 . 1 621 70 78 MET HA H 5.199 . 1 622 70 78 MET HB2 H 1.566 . 2 623 70 78 MET HB3 H 1.881 . 2 624 70 78 MET HG2 H 2.083 . 2 625 70 78 MET HG3 H 2.372 . 2 626 70 78 MET CA C 54.683 . 1 627 70 78 MET CB C 35.426 . 1 628 70 78 MET CG C 32.185 . 1 629 70 78 MET N N 122.731 . 1 630 71 79 VAL H H 9.118 . 1 631 71 79 VAL HA H 4.277 . 1 632 71 79 VAL HB H 1.845 . 1 633 71 79 VAL HG1 H 0.798 . 2 634 71 79 VAL HG2 H 0.798 . 2 635 71 79 VAL CA C 61.343 . 1 636 71 79 VAL CB C 34.656 . 1 637 71 79 VAL CG2 C 20.651 . 2 638 71 79 VAL N N 128.801 . 1 639 72 80 VAL H H 8.544 . 1 640 72 80 VAL HA H 4.618 . 1 641 72 80 VAL HB H 1.962 . 1 642 72 80 VAL HG1 H 0.896 . 2 643 72 80 VAL HG2 H 0.896 . 2 644 72 80 VAL CA C 61.485 . 1 645 72 80 VAL CB C 32.311 . 1 646 72 80 VAL CG1 C 21.494 . 2 647 72 80 VAL N N 125.528 . 1 648 73 81 ALA H H 8.957 . 1 649 73 81 ALA HA H 4.323 . 1 650 73 81 ALA HB H 1.304 . 1 651 73 81 ALA CA C 51.746 . 1 652 73 81 ALA CB C 19.445 . 1 653 73 81 ALA N N 131.664 . 1 654 74 82 LEU H H 8.193 . 1 655 74 82 LEU HA H 4.279 . 1 656 74 82 LEU HB2 H 1.574 . 2 657 74 82 LEU HD1 H 0.877 . 2 658 74 82 LEU HD2 H 0.877 . 2 659 74 82 LEU CA C 55.191 . 1 660 74 82 LEU CB C 42.356 . 1 661 74 82 LEU CG C 27.318 . 1 662 74 82 LEU CD1 C 24.347 . 2 663 74 82 LEU N N 120.722 . 1 664 75 83 ARG H H 8.207 . 1 665 75 83 ARG HA H 4.294 . 1 666 75 83 ARG HB2 H 1.587 . 2 667 75 83 ARG HB3 H 1.791 . 2 668 75 83 ARG HD2 H 3.170 . 2 669 75 83 ARG HD3 H 3.170 . 2 670 75 83 ARG CA C 55.604 . 1 671 75 83 ARG CB C 30.856 . 1 672 75 83 ARG CG C 27.125 . 1 673 75 83 ARG CD C 43.378 . 1 674 75 83 ARG N N 121.022 . 1 675 76 84 ALA H H 8.471 . 1 676 76 84 ALA HA H 4.278 . 1 677 76 84 ALA HB H 1.371 . 1 678 76 84 ALA CA C 52.478 . 1 679 76 84 ALA CB C 18.813 . 1 680 76 84 ALA N N 125.815 . 1 681 77 85 GLY H H 8.506 . 1 682 77 85 GLY HA2 H 3.949 . 2 683 77 85 GLY HA3 H 4.172 . 1 684 77 85 GLY CA C 45.336 . 1 685 77 85 GLY N N 109.110 . 1 686 78 86 CYS H H 7.847 . 1 687 78 86 CYS CA C 59.869 . 1 688 78 86 CYS CB C 28.666 . 1 689 78 86 CYS N N 122.756 . 1 stop_ save_