data_26529 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; WHB in complex with UBCH10 ; _BMRB_accession_number 26529 _BMRB_flat_file_name bmr26529.str _Entry_type original _Submission_date 2015-03-03 _Accession_date 2015-03-03 _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 Royappa Grace . . 2 Brown Nicholas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 "13C chemical shifts" 227 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-12-21 update BMRB 'update entry citation' 2015-06-17 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26526 UBCH10 26527 WHB 26528 'UBCH10 in complex with WHB' stop_ _Original_release_date 2015-06-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; RING E3 mechanism for ubiquitin ligation to a disordered substrate visualized for human anaphase-promoting complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25825779 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brown Nicholas G. . 2 VanderLinden Ryan . . 3 Watson Edmond R. . 4 Qiao Renping . . 5 Grace Christy R. . 6 Yamaguchi Masaya . . 7 Weissmann Florian . . 8 Frye Jeremiah J. . 9 Dube Prakash . . 10 Cho Shein E. . 11 Actis Marcelo L. . 12 Rodrigues Patrick . . 13 Fujii Naoaki . . 14 Peters Jan-Michael . . 15 Stark Holger . . 16 Schulman Brenda A. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_name_full 112 _Journal_volume 17 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5272 _Page_last 5279 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WHB in complex with UBCH10' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Molecule_4 $Molecule_4 UB $Molecule_5 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_Molecule_4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Molecule_4 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSESDSGMASQADQKEEELL LFWTYIQAMLTNLESLSLDR IYNMLRMFVVTGPALAEIDL QELQGYLQKKVRDQQLVYSA GVYRLPKNCS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 GLU 4 4 SER 5 5 ASP 6 6 SER 7 7 GLY 8 8 MET 9 9 ALA 10 10 SER 11 11 GLN 12 12 ALA 13 13 ASP 14 14 GLN 15 15 LYS 16 16 GLU 17 17 GLU 18 18 GLU 19 19 LEU 20 20 LEU 21 21 LEU 22 22 PHE 23 23 TRP 24 24 THR 25 25 TYR 26 26 ILE 27 27 GLN 28 28 ALA 29 29 MET 30 30 LEU 31 31 THR 32 32 ASN 33 33 LEU 34 34 GLU 35 35 SER 36 36 LEU 37 37 SER 38 38 LEU 39 39 ASP 40 40 ARG 41 41 ILE 42 42 TYR 43 43 ASN 44 44 MET 45 45 LEU 46 46 ARG 47 47 MET 48 48 PHE 49 49 VAL 50 50 VAL 51 51 THR 52 52 GLY 53 53 PRO 54 54 ALA 55 55 LEU 56 56 ALA 57 57 GLU 58 58 ILE 59 59 ASP 60 60 LEU 61 61 GLN 62 62 GLU 63 63 LEU 64 64 GLN 65 65 GLY 66 66 TYR 67 67 LEU 68 68 GLN 69 69 LYS 70 70 LYS 71 71 VAL 72 72 ARG 73 73 ASP 74 74 GLN 75 75 GLN 76 76 LEU 77 77 VAL 78 78 TYR 79 79 SER 80 80 ALA 81 81 GLY 82 82 VAL 83 83 TYR 84 84 ARG 85 85 LEU 86 86 PRO 87 87 LYS 88 88 ASN 89 89 CYS 90 90 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Molecule_5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Molecule_5 _Molecular_mass . _Mol_thiol_state 'all free' _Details . _Residue_count 187 _Mol_residue_sequence ; MASQNRDPAATSVAAARKGA EPSGGGARGPVGKRLQQELM TLMMSGDKGISAFPESDNLF KWVGTIHGAAGTVYEDLRYK LSLEFPSGYPYNAPTVKFLT PCYHPNVDTQGNISLDILKE KWSALYDVRTILLSIQSLLG EPNIDSPLNTHAAELWKNPT AFKKYLQETYSKQVTSQEPG SHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 SER 4 4 GLN 5 5 ASN 6 6 ARG 7 7 ASP 8 8 PRO 9 9 ALA 10 10 ALA 11 11 THR 12 12 SER 13 13 VAL 14 14 ALA 15 15 ALA 16 16 ALA 17 17 ARG 18 18 LYS 19 19 GLY 20 20 ALA 21 21 GLU 22 22 PRO 23 23 SER 24 24 GLY 25 25 GLY 26 26 GLY 27 27 ALA 28 28 ARG 29 29 GLY 30 30 PRO 31 31 VAL 32 32 GLY 33 33 LYS 34 34 ARG 35 35 LEU 36 36 GLN 37 37 GLN 38 38 GLU 39 39 LEU 40 40 MET 41 41 THR 42 42 LEU 43 43 MET 44 44 MET 45 45 SER 46 46 GLY 47 47 ASP 48 48 LYS 49 49 GLY 50 50 ILE 51 51 SER 52 52 ALA 53 53 PHE 54 54 PRO 55 55 GLU 56 56 SER 57 57 ASP 58 58 ASN 59 59 LEU 60 60 PHE 61 61 LYS 62 62 TRP 63 63 VAL 64 64 GLY 65 65 THR 66 66 ILE 67 67 HIS 68 68 GLY 69 69 ALA 70 70 ALA 71 71 GLY 72 72 THR 73 73 VAL 74 74 TYR 75 75 GLU 76 76 ASP 77 77 LEU 78 78 ARG 79 79 TYR 80 80 LYS 81 81 LEU 82 82 SER 83 83 LEU 84 84 GLU 85 85 PHE 86 86 PRO 87 87 SER 88 88 GLY 89 89 TYR 90 90 PRO 91 91 TYR 92 92 ASN 93 93 ALA 94 94 PRO 95 95 THR 96 96 VAL 97 97 LYS 98 98 PHE 99 99 LEU 100 100 THR 101 101 PRO 102 102 CYS 103 103 TYR 104 104 HIS 105 105 PRO 106 106 ASN 107 107 VAL 108 108 ASP 109 109 THR 110 110 GLN 111 111 GLY 112 112 ASN 113 113 ILE 114 114 SER 115 115 LEU 116 116 ASP 117 117 ILE 118 118 LEU 119 119 LYS 120 120 GLU 121 121 LYS 122 122 TRP 123 123 SER 124 124 ALA 125 125 LEU 126 126 TYR 127 127 ASP 128 128 VAL 129 129 ARG 130 130 THR 131 131 ILE 132 132 LEU 133 133 LEU 134 134 SER 135 135 ILE 136 136 GLN 137 137 SER 138 138 LEU 139 139 LEU 140 140 GLY 141 141 GLU 142 142 PRO 143 143 ASN 144 144 ILE 145 145 ASP 146 146 SER 147 147 PRO 148 148 LEU 149 149 ASN 150 150 THR 151 151 HIS 152 152 ALA 153 153 ALA 154 154 GLU 155 155 LEU 156 156 TRP 157 157 LYS 158 158 ASN 159 159 PRO 160 160 THR 161 161 ALA 162 162 PHE 163 163 LYS 164 164 LYS 165 165 TYR 166 166 LEU 167 167 GLN 168 168 GLU 169 169 THR 170 170 TYR 171 171 SER 172 172 LYS 173 173 GLN 174 174 VAL 175 175 THR 176 176 SER 177 177 GLN 178 178 GLU 179 179 PRO 180 180 GLY 181 181 SER 182 182 HIS 183 183 HIS 184 184 HIS 185 185 HIS 186 186 HIS 187 187 HIS 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 $Molecule_4 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Molecule_4 'recombinant technology' . Escherichia coli . PRSF1B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Molecule_4 0.5 mM '[U-100% 13C; U-100% 15N]' $Molecule_5 0.6 mM 'natural abundance' DTT 0.01 mM 'natural abundance' 'sodium chloride' 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Molecule_4 _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 3 3 GLU H H 8.789 0.020 1 2 3 3 GLU CA C 57.495 0.3 1 3 3 3 GLU CB C 29.510 0.3 1 4 3 3 GLU N N 123.247 0.3 1 5 4 4 SER H H 8.209 0.020 1 6 4 4 SER CA C 58.606 0.3 1 7 4 4 SER CB C 63.796 0.3 1 8 4 4 SER N N 115.714 0.3 1 9 5 5 ASP H H 8.172 0.020 1 10 5 5 ASP CA C 54.682 0.3 1 11 5 5 ASP CB C 41.133 0.3 1 12 5 5 ASP N N 122.856 0.3 1 13 6 6 SER H H 8.179 0.020 1 14 6 6 SER CA C 59.050 0.3 1 15 6 6 SER CB C 63.714 0.3 1 16 6 6 SER N N 116.178 0.3 1 17 7 7 GLY H H 8.382 0.020 1 18 7 7 GLY CA C 45.649 0.3 1 19 7 7 GLY N N 111.010 0.3 1 20 8 8 MET H H 8.031 0.020 1 21 8 8 MET C C 176.217 0.3 1 22 8 8 MET CA C 55.644 0.3 1 23 8 8 MET CB C 32.841 0.3 1 24 8 8 MET N N 120.046 0.3 1 25 9 9 ALA H H 8.265 0.020 1 26 9 9 ALA CA C 52.757 0.3 1 27 9 9 ALA CB C 19.071 0.3 1 28 9 9 ALA N N 125.500 0.3 1 29 10 10 SER H H 8.256 0.020 1 30 10 10 SER CA C 58.383 0.3 1 31 10 10 SER CB C 63.862 0.3 1 32 10 10 SER N N 115.469 0.3 1 33 11 11 GLN H H 8.351 0.020 1 34 11 11 GLN CA C 56.425 0.3 1 35 11 11 GLN CB C 29.065 0.3 1 36 11 11 GLN N N 122.563 0.3 1 37 12 12 ALA H H 8.214 0.020 1 38 12 12 ALA C C 178.063 0.3 1 39 12 12 ALA CA C 53.259 0.3 1 40 12 12 ALA CB C 18.849 0.3 1 41 12 12 ALA N N 124.843 0.3 1 42 13 13 ASP H H 8.197 0.020 1 43 13 13 ASP C C 177.141 0.3 1 44 13 13 ASP CA C 54.995 0.3 1 45 13 13 ASP CB C 40.985 0.3 1 46 13 13 ASP N N 119.917 0.3 1 47 14 14 GLN H H 8.228 0.020 1 48 14 14 GLN C C 178.759 0.3 1 49 14 14 GLN CA C 57.471 0.3 1 50 14 14 GLN CB C 28.399 0.3 1 51 14 14 GLN N N 121.554 0.3 1 52 15 15 LYS H H 7.658 0.020 1 53 15 15 LYS C C 176.711 0.3 1 54 15 15 LYS CA C 58.716 0.3 1 55 15 15 LYS CB C 32.249 0.3 1 56 15 15 LYS N N 116.016 0.3 1 57 16 16 GLU H H 8.277 0.020 1 58 16 16 GLU C C 176.673 0.3 1 59 16 16 GLU CA C 58.978 0.3 1 60 16 16 GLU CB C 29.213 0.3 1 61 16 16 GLU N N 119.771 0.3 1 62 17 17 GLU H H 8.240 0.020 1 63 17 17 GLU C C 179.456 0.3 1 64 17 17 GLU CA C 59.198 0.3 1 65 17 17 GLU CB C 29.490 0.3 1 66 17 17 GLU N N 116.750 0.3 1 67 18 18 GLU H H 8.088 0.020 1 68 18 18 GLU C C 179.016 0.3 1 69 18 18 GLU CA C 59.207 0.3 1 70 18 18 GLU CB C 28.843 0.3 1 71 18 18 GLU N N 121.772 0.3 1 72 19 19 LEU H H 7.931 0.020 1 73 19 19 LEU C C 178.607 0.3 1 74 19 19 LEU CA C 57.111 0.3 1 75 19 19 LEU CB C 41.207 0.3 1 76 19 19 LEU N N 119.221 0.3 1 77 20 20 LEU H H 7.729 0.020 1 78 20 20 LEU C C 179.988 0.3 1 79 20 20 LEU CA C 58.162 0.3 1 80 20 20 LEU CB C 41.355 0.3 1 81 20 20 LEU N N 120.512 0.3 1 82 21 21 LEU H H 7.812 0.020 1 83 21 21 LEU CA C 58.487 0.3 1 84 21 21 LEU CB C 41.355 0.3 1 85 21 21 LEU N N 122.538 0.3 1 86 22 22 PHE H H 8.112 0.020 1 87 22 22 PHE CA C 60.026 0.3 1 88 22 22 PHE CB C 38.204 0.3 1 89 22 22 PHE N N 118.052 0.3 1 90 23 23 TRP H H 8.815 0.020 1 91 23 23 TRP C C 177.592 0.3 1 92 23 23 TRP CA C 59.116 0.3 1 93 23 23 TRP CB C 29.732 0.3 1 94 23 23 TRP N N 120.160 0.3 1 95 24 24 THR H H 8.307 0.020 1 96 24 24 THR CA C 67.629 0.3 1 97 24 24 THR CB C 68.674 0.3 1 98 24 24 THR N N 117.500 0.3 1 99 25 25 TYR H H 7.953 0.020 1 100 25 25 TYR C C 177.802 0.3 1 101 25 25 TYR CA C 62.350 0.3 1 102 25 25 TYR CB C 37.876 0.3 1 103 25 25 TYR N N 121.864 0.3 1 104 26 26 ILE H H 8.705 0.020 1 105 26 26 ILE CA C 65.266 0.3 1 106 26 26 ILE CB C 37.842 0.3 1 107 26 26 ILE N N 121.083 0.3 1 108 27 27 GLN H H 8.277 0.020 1 109 27 27 GLN C C 179.046 0.3 1 110 27 27 GLN CA C 60.157 0.3 1 111 27 27 GLN CB C 28.991 0.3 1 112 27 27 GLN N N 118.365 0.3 1 113 28 28 ALA H H 7.474 0.020 1 114 28 28 ALA C C 180.705 0.3 1 115 28 28 ALA CA C 55.408 0.3 1 116 28 28 ALA CB C 17.442 0.3 1 117 28 28 ALA N N 123.823 0.3 1 118 29 29 MET H H 8.363 0.020 1 119 29 29 MET C C 177.674 0.3 1 120 29 29 MET CA C 56.902 0.3 1 121 29 29 MET CB C 28.991 0.3 1 122 29 29 MET N N 121.220 0.3 1 123 30 30 LEU H H 7.916 0.020 1 124 30 30 LEU CA C 56.970 0.3 1 125 30 30 LEU CB C 41.874 0.3 1 126 30 30 LEU N N 118.178 0.3 1 127 31 31 THR H H 8.168 0.020 1 128 31 31 THR C C 178.449 0.3 1 129 31 31 THR CA C 67.220 0.3 1 130 31 31 THR CB C 68.896 0.3 1 131 31 31 THR N N 118.903 0.3 1 132 32 32 ASN H H 8.290 0.020 1 133 32 32 ASN C C 175.183 0.3 1 134 32 32 ASN CA C 55.029 0.3 1 135 32 32 ASN CB C 40.467 0.3 1 136 32 32 ASN N N 120.397 0.3 1 137 33 33 LEU H H 8.398 0.020 1 138 33 33 LEU C C 177.271 0.3 1 139 33 33 LEU CA C 54.753 0.3 1 140 33 33 LEU CB C 43.132 0.3 1 141 33 33 LEU N N 118.441 0.3 1 142 34 34 GLU H H 7.485 0.020 1 143 34 34 GLU C C 177.162 0.3 1 144 34 34 GLU CA C 61.860 0.3 1 145 34 34 GLU CB C 29.510 0.3 1 146 34 34 GLU N N 115.008 0.3 1 147 35 35 SER H H 8.367 0.020 1 148 35 35 SER C C 172.748 0.3 1 149 35 35 SER CA C 57.144 0.3 1 150 35 35 SER CB C 65.787 0.3 1 151 35 35 SER N N 114.655 0.3 1 152 36 36 LEU H H 8.295 0.020 1 153 36 36 LEU C C 176.093 0.3 1 154 36 36 LEU CA C 54.556 0.3 1 155 36 36 LEU CB C 49.351 0.3 1 156 36 36 LEU N N 120.740 0.3 1 157 37 37 SER H H 8.221 0.020 1 158 37 37 SER C C 174.679 0.3 1 159 37 37 SER CA C 56.903 0.3 1 160 37 37 SER CB C 65.269 0.3 1 161 37 37 SER N N 116.839 0.3 1 162 38 38 LEU H H 9.458 0.020 1 163 38 38 LEU C C 177.755 0.3 1 164 38 38 LEU CA C 58.902 0.3 1 165 38 38 LEU CB C 41.798 0.3 1 166 38 38 LEU N N 121.481 0.3 1 167 39 39 ASP H H 8.424 0.020 1 168 39 39 ASP C C 178.432 0.3 1 169 39 39 ASP CA C 57.413 0.3 1 170 39 39 ASP CB C 40.837 0.3 1 171 39 39 ASP N N 114.826 0.3 1 172 40 40 ARG H H 7.555 0.020 1 173 40 40 ARG C C 179.244 0.3 1 174 40 40 ARG CA C 59.272 0.3 1 175 40 40 ARG CB C 30.324 0.3 1 176 40 40 ARG N N 119.139 0.3 1 177 41 41 ILE H H 8.202 0.020 1 178 41 41 ILE C C 177.836 0.3 1 179 41 41 ILE CA C 66.527 0.3 1 180 41 41 ILE CB C 37.653 0.3 1 181 41 41 ILE N N 120.341 0.3 1 182 42 42 TYR H H 8.631 0.020 1 183 42 42 TYR C C 176.915 0.3 1 184 42 42 TYR CA C 61.738 0.3 1 185 42 42 TYR CB C 37.950 0.3 1 186 42 42 TYR N N 118.613 0.3 1 187 43 43 ASN H H 8.161 0.020 1 188 43 43 ASN C C 178.057 0.3 1 189 43 43 ASN CA C 56.528 0.3 1 190 43 43 ASN CB C 38.468 0.3 1 191 43 43 ASN N N 116.192 0.3 1 192 44 44 MET H H 8.399 0.020 1 193 44 44 MET C C 178.499 0.3 1 194 44 44 MET CA C 59.797 0.3 1 195 44 44 MET CB C 32.397 0.3 1 196 44 44 MET N N 118.989 0.3 1 197 45 45 LEU H H 8.189 0.020 1 198 45 45 LEU C C 178.657 0.3 1 199 45 45 LEU CA C 58.926 0.3 1 200 45 45 LEU CB C 40.300 0.3 1 201 45 45 LEU N N 124.524 0.3 1 202 46 46 ARG H H 8.153 0.020 1 203 46 46 ARG C C 178.227 0.3 1 204 46 46 ARG CA C 58.707 0.3 1 205 46 46 ARG CB C 28.177 0.3 1 206 46 46 ARG N N 119.828 0.3 1 207 47 47 MET H H 7.458 0.020 1 208 47 47 MET C C 177.838 0.3 1 209 47 47 MET CA C 57.822 0.3 1 210 47 47 MET CB C 32.767 0.3 1 211 47 47 MET N N 115.140 0.3 1 212 48 48 PHE H H 7.557 0.020 1 213 48 48 PHE CA C 57.890 0.3 1 214 48 48 PHE N N 113.094 0.3 1 215 49 49 VAL H H 7.819 0.020 1 216 49 49 VAL C C 175.319 0.3 1 217 49 49 VAL CA C 63.713 0.3 1 218 49 49 VAL CB C 31.731 0.3 1 219 49 49 VAL N N 120.088 0.3 1 220 50 50 VAL H H 7.676 0.020 1 221 50 50 VAL C C 175.687 0.3 1 222 50 50 VAL CA C 62.385 0.3 1 223 50 50 VAL CB C 31.657 0.3 1 224 50 50 VAL N N 124.157 0.3 1 225 51 51 THR H H 7.925 0.020 1 226 51 51 THR C C 174.684 0.3 1 227 51 51 THR CA C 61.261 0.3 1 228 51 51 THR CB C 69.193 0.3 1 229 51 51 THR N N 116.422 0.3 1 230 52 52 GLY H H 8.082 0.020 1 231 52 52 GLY C C 171.631 0.3 1 232 52 52 GLY CA C 45.188 0.3 1 233 52 52 GLY N N 110.874 0.3 1 234 54 54 ALA H H 8.251 0.020 1 235 54 54 ALA C C 178.695 0.3 1 236 54 54 ALA CA C 52.816 0.3 1 237 54 54 ALA CB C 17.614 0.3 1 238 54 54 ALA N N 121.357 0.3 1 239 55 55 LEU H H 7.738 0.020 1 240 55 55 LEU C C 177.703 0.3 1 241 55 55 LEU CA C 55.131 0.3 1 242 55 55 LEU CB C 40.911 0.3 1 243 55 55 LEU N N 119.619 0.3 1 244 56 56 ALA H H 7.980 0.020 1 245 56 56 ALA C C 177.559 0.3 1 246 56 56 ALA CA C 52.714 0.3 1 247 56 56 ALA CB C 19.293 0.3 1 248 56 56 ALA N N 124.195 0.3 1 249 57 57 GLU H H 8.041 0.020 1 250 57 57 GLU C C 176.076 0.3 1 251 57 57 GLU CA C 55.949 0.3 1 252 57 57 GLU CB C 29.732 0.3 1 253 57 57 GLU N N 118.435 0.3 1 254 58 58 ILE H H 7.789 0.020 1 255 58 58 ILE C C 174.274 0.3 1 256 58 58 ILE CA C 60.580 0.3 1 257 58 58 ILE CB C 37.653 0.3 1 258 58 58 ILE N N 122.551 0.3 1 259 59 59 ASP H H 8.516 0.020 1 260 59 59 ASP C C 176.179 0.3 1 261 59 59 ASP CA C 52.850 0.3 1 262 59 59 ASP CB C 42.186 0.3 1 263 59 59 ASP N N 128.133 0.3 1 264 60 60 LEU H H 8.394 0.020 1 265 60 60 LEU C C 178.429 0.3 1 266 60 60 LEU CA C 58.976 0.3 1 267 60 60 LEU CB C 42.318 0.3 1 268 60 60 LEU N N 125.486 0.3 1 269 61 61 GLN H H 7.995 0.020 1 270 61 61 GLN C C 179.374 0.3 1 271 61 61 GLN CA C 59.198 0.3 1 272 61 61 GLN CB C 27.881 0.3 1 273 61 61 GLN N N 117.389 0.3 1 274 62 62 GLU H H 8.380 0.020 1 275 62 62 GLU C C 179.947 0.3 1 276 62 62 GLU CA C 58.969 0.3 1 277 62 62 GLU CB C 28.769 0.3 1 278 62 62 GLU N N 123.187 0.3 1 279 63 63 LEU H H 8.362 0.020 1 280 63 63 LEU C C 177.934 0.3 1 281 63 63 LEU CA C 58.013 0.3 1 282 63 63 LEU CB C 41.059 0.3 1 283 63 63 LEU N N 121.354 0.3 1 284 64 64 GLN H H 8.635 0.020 1 285 64 64 GLN C C 178.331 0.3 1 286 64 64 GLN CA C 60.160 0.3 1 287 64 64 GLN CB C 28.547 0.3 1 288 64 64 GLN N N 119.491 0.3 1 289 65 65 GLY H H 8.053 0.020 1 290 65 65 GLY C C 176.262 0.3 1 291 65 65 GLY CA C 47.130 0.3 1 292 65 65 GLY N N 106.127 0.3 1 293 66 66 TYR H H 8.065 0.020 1 294 66 66 TYR C C 178.142 0.3 1 295 66 66 TYR CA C 61.431 0.3 1 296 66 66 TYR CB C 38.320 0.3 1 297 66 66 TYR N N 125.244 0.3 1 298 67 67 LEU H H 8.606 0.020 1 299 67 67 LEU C C 179.441 0.3 1 300 67 67 LEU CA C 57.635 0.3 1 301 67 67 LEU CB C 39.875 0.3 1 302 67 67 LEU N N 118.756 0.3 1 303 68 68 GLN H H 8.377 0.020 1 304 68 68 GLN C C 179.143 0.3 1 305 68 68 GLN CA C 58.945 0.3 1 306 68 68 GLN CB C 27.511 0.3 1 307 68 68 GLN N N 117.480 0.3 1 308 69 69 LYS H H 7.589 0.020 1 309 69 69 LYS C C 178.249 0.3 1 310 69 69 LYS CA C 59.831 0.3 1 311 69 69 LYS CB C 31.212 0.3 1 312 69 69 LYS N N 122.777 0.3 1 313 70 70 LYS H H 7.292 0.020 1 314 70 70 LYS C C 178.841 0.3 1 315 70 70 LYS CA C 57.583 0.3 1 316 70 70 LYS CB C 31.286 0.3 1 317 70 70 LYS N N 117.836 0.3 1 318 71 71 VAL H H 8.094 0.020 1 319 71 71 VAL C C 180.911 0.3 1 320 71 71 VAL CA C 65.143 0.3 1 321 71 71 VAL CB C 31.509 0.3 1 322 71 71 VAL N N 121.644 0.3 1 323 72 72 ARG H H 8.121 0.020 1 324 72 72 ARG CA C 59.716 0.3 1 325 72 72 ARG CB C 29.510 0.3 1 326 72 72 ARG N N 124.437 0.3 1 327 73 73 ASP H H 7.951 0.020 1 328 73 73 ASP CA C 54.682 0.3 1 329 73 73 ASP CB C 40.245 0.3 1 330 73 73 ASP N N 118.047 0.3 1 331 74 74 GLN H H 8.152 0.020 1 332 74 74 GLN CA C 57.421 0.3 1 333 74 74 GLN CB C 25.438 0.3 1 334 74 74 GLN N N 113.554 0.3 1 335 75 75 GLN H H 8.369 0.020 1 336 75 75 GLN CA C 55.644 0.3 1 337 75 75 GLN CB C 30.472 0.3 1 338 75 75 GLN N N 115.207 0.3 1 339 76 76 LEU H H 7.319 0.020 1 340 76 76 LEU CA C 53.423 0.3 1 341 76 76 LEU CB C 48.241 0.3 1 342 76 76 LEU N N 117.241 0.3 1 343 77 77 VAL H H 9.072 0.020 1 344 77 77 VAL C C 173.855 0.3 1 345 77 77 VAL CA C 61.641 0.3 1 346 77 77 VAL CB C 34.618 0.3 1 347 77 77 VAL N N 122.876 0.3 1 348 78 78 TYR H H 8.501 0.020 1 349 78 78 TYR C C 174.515 0.3 1 350 78 78 TYR CA C 55.866 0.3 1 351 78 78 TYR CB C 41.207 0.3 1 352 78 78 TYR N N 126.680 0.3 1 353 79 79 SER H H 8.064 0.020 1 354 79 79 SER C C 173.761 0.3 1 355 79 79 SER CA C 57.106 0.3 1 356 79 79 SER CB C 63.936 0.3 1 357 79 79 SER N N 120.909 0.3 1 358 81 81 GLY H H 7.090 0.020 1 359 81 81 GLY C C 174.207 0.3 1 360 81 81 GLY CA C 45.353 0.3 1 361 81 81 GLY N N 101.354 0.3 1 362 82 82 VAL H H 7.342 0.020 1 363 82 82 VAL C C 173.045 0.3 1 364 82 82 VAL CA C 59.642 0.3 1 365 82 82 VAL CB C 36.173 0.3 1 366 82 82 VAL N N 115.360 0.3 1 367 83 83 TYR H H 8.634 0.020 1 368 83 83 TYR C C 175.293 0.3 1 369 83 83 TYR CA C 57.476 0.3 1 370 83 83 TYR CB C 40.615 0.3 1 371 83 83 TYR N N 120.885 0.3 1 372 84 84 ARG H H 8.798 0.020 1 373 84 84 ARG C C 174.931 0.3 1 374 84 84 ARG CA C 54.723 0.3 1 375 84 84 ARG CB C 34.988 0.3 1 376 84 84 ARG N N 115.334 0.3 1 377 85 85 LEU H H 8.967 0.020 1 378 85 85 LEU C C 175.540 0.3 1 379 85 85 LEU CA C 53.395 0.3 1 380 85 85 LEU CB C 40.393 0.3 1 381 85 85 LEU N N 121.308 0.3 1 382 87 87 LYS H H 8.248 0.020 1 383 87 87 LYS CA C 56.494 0.3 1 384 87 87 LYS CB C 33.359 0.3 1 385 87 87 LYS N N 121.182 0.3 1 386 88 88 ASN H H 8.487 0.020 1 387 88 88 ASN CA C 53.497 0.3 1 388 88 88 ASN CB C 38.764 0.3 1 389 88 88 ASN N N 120.831 0.3 1 390 89 89 CYS H H 8.164 0.020 1 391 89 89 CYS CA C 58.383 0.3 1 392 89 89 CYS CB C 28.473 0.3 1 393 89 89 CYS N N 119.325 0.3 1 394 90 90 SER H H 7.934 0.020 1 395 90 90 SER CA C 60.086 0.3 1 396 90 90 SER CB C 64.824 0.3 1 397 90 90 SER N N 123.354 0.3 1 stop_ save_