data_50022 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The WW1 domain enhances auto-inhibition in Smurf ubiquitin ligases ; _BMRB_accession_number 50022 _BMRB_flat_file_name bmr50022.str _Entry_type original _Submission_date 2019-09-23 _Accession_date 2019-09-23 _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 Wiesner Silke . . 2 Ruetalo Natalia . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 159 "13C chemical shifts" 382 "15N chemical shifts" 166 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-21 original BMRB . stop_ _Original_release_date 2019-09-23 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The WW1 Domain Enhances Autoinhibition in Smurf Ubiquitin Ligases ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31628949 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ruetalo Natalia . . 2 Anders Samira . . 3 Stollmaier Carsten . . 4 Jaeckl Magnus . . 5 Schuetz-Stoffregen Mira . . 6 Stefan Nadine . . 7 Wolf Christine . . 8 Wiesner Silke . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 431 _Journal_issue 24 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4834 _Page_last 4847 _Year 2019 _Details . loop_ _Keyword 'HECT ligases, WW domain, autoinhibition, ubiquitination, Smurf2' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name C2WW1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C2WW1 $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 C2WW1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 191 _Mol_residue_sequence ; GAMGPVKLRLTVLCAKNLVK KDFFRLPDPFAKVVVDGSGQ CHSTDTVKNTLDPKWNQHYD LYIGKSDSVTISVWNHKKIH KKQGAGFLGCVRLLSNAINR LKDTGYQRLDLCKLGPNDND TVRGQIVVSLQSRDRIGTGG QVVDASRLFDNDLPDGWEER RTASGRIQYLNHITRTTQWE RPTRPASEYSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 PRO 6 VAL 7 LYS 8 LEU 9 ARG 10 LEU 11 THR 12 VAL 13 LEU 14 CYS 15 ALA 16 LYS 17 ASN 18 LEU 19 VAL 20 LYS 21 LYS 22 ASP 23 PHE 24 PHE 25 ARG 26 LEU 27 PRO 28 ASP 29 PRO 30 PHE 31 ALA 32 LYS 33 VAL 34 VAL 35 VAL 36 ASP 37 GLY 38 SER 39 GLY 40 GLN 41 CYS 42 HIS 43 SER 44 THR 45 ASP 46 THR 47 VAL 48 LYS 49 ASN 50 THR 51 LEU 52 ASP 53 PRO 54 LYS 55 TRP 56 ASN 57 GLN 58 HIS 59 TYR 60 ASP 61 LEU 62 TYR 63 ILE 64 GLY 65 LYS 66 SER 67 ASP 68 SER 69 VAL 70 THR 71 ILE 72 SER 73 VAL 74 TRP 75 ASN 76 HIS 77 LYS 78 LYS 79 ILE 80 HIS 81 LYS 82 LYS 83 GLN 84 GLY 85 ALA 86 GLY 87 PHE 88 LEU 89 GLY 90 CYS 91 VAL 92 ARG 93 LEU 94 LEU 95 SER 96 ASN 97 ALA 98 ILE 99 ASN 100 ARG 101 LEU 102 LYS 103 ASP 104 THR 105 GLY 106 TYR 107 GLN 108 ARG 109 LEU 110 ASP 111 LEU 112 CYS 113 LYS 114 LEU 115 GLY 116 PRO 117 ASN 118 ASP 119 ASN 120 ASP 121 THR 122 VAL 123 ARG 124 GLY 125 GLN 126 ILE 127 VAL 128 VAL 129 SER 130 LEU 131 GLN 132 SER 133 ARG 134 ASP 135 ARG 136 ILE 137 GLY 138 THR 139 GLY 140 GLY 141 GLN 142 VAL 143 VAL 144 ASP 145 ALA 146 SER 147 ARG 148 LEU 149 PHE 150 ASP 151 ASN 152 ASP 153 LEU 154 PRO 155 ASP 156 GLY 157 TRP 158 GLU 159 GLU 160 ARG 161 ARG 162 THR 163 ALA 164 SER 165 GLY 166 ARG 167 ILE 168 GLN 169 TYR 170 LEU 171 ASN 172 HIS 173 ILE 174 THR 175 ARG 176 THR 177 THR 178 GLN 179 TRP 180 GLU 181 ARG 182 PRO 183 THR 184 ARG 185 PRO 186 ALA 187 SER 188 GLU 189 TYR 190 SER 191 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _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_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . 'BL21(DE3) CodonPlus' plasmid pETM-41 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 $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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 Avance _Field_strength 600 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)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' 0.5 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 h2o C 13 h ppm 4.8 internal indirect . . . 1 h2o H 1 h ppm 4.8 internal indirect . . . 1 h2o N 15 h ppm 4.8 internal indirect . . . 1 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name C2WW1 _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 8 8 LEU CA C 50.249 . . 2 8 8 LEU CB C 16.934 . . 3 9 9 ARG H H 8.529 . . 4 9 9 ARG CA C 52.676 . . 5 9 9 ARG CB C 30.803 . . 6 9 9 ARG CG C 29.822 . . 7 9 9 ARG N N 120.020 . . 8 10 10 LEU H H 8.236 . . 9 10 10 LEU N N 110.390 . . 10 11 11 THR CA C 60.318 . . 11 11 11 THR CB C 30.163 . . 12 11 11 THR CG2 C 24.455 . . 13 12 12 VAL H H 8.317 . . 14 12 12 VAL CA C 58.482 . . 15 12 12 VAL CB C 31.448 . . 16 12 12 VAL CG1 C 19.005 . . 17 12 12 VAL CG2 C 17.914 . . 18 12 12 VAL N N 119.552 . . 19 13 13 LEU H H 8.458 . . 20 13 13 LEU CA C 52.839 . . 21 13 13 LEU CB C 30.764 . . 22 13 13 LEU CG C 22.443 . . 23 13 13 LEU CD1 C 26.887 . . 24 13 13 LEU CD2 C 26.887 . . 25 13 13 LEU N N 125.638 . . 26 14 14 CYS H H 8.983 . . 27 14 14 CYS CA C 50.343 . . 28 14 14 CYS CB C 44.067 . . 29 14 14 CYS N N 127.346 . . 30 15 15 ALA H H 9.185 . . 31 15 15 ALA CA C 52.564 . . 32 15 15 ALA CB C 29.479 . . 33 15 15 ALA N N 123.381 . . 34 16 16 LYS H H 9.699 . . 35 16 16 LYS CA C 50.750 . . 36 16 16 LYS CB C 42.731 . . 37 16 16 LYS CG C 25.462 . . 38 16 16 LYS N N 105.158 . . 39 17 17 ASN H H 9.468 . . 40 17 17 ASN CA C 60.222 . . 41 17 17 ASN CB C 66.696 . . 42 17 17 ASN N N 124.613 . . 43 18 18 LEU H H 9.343 . . 44 18 18 LEU CA C 58.693 . . 45 18 18 LEU CB C 27.825 . . 46 18 18 LEU N N 127.908 . . 47 19 19 VAL H H 8.951 . . 48 19 19 VAL CA C 56.346 . . 49 19 19 VAL CB C 40.401 . . 50 19 19 VAL N N 127.514 . . 51 20 20 LYS H H 7.984 . . 52 20 20 LYS CA C 53.278 . . 53 20 20 LYS CB C 27.765 . . 54 20 20 LYS N N 109.885 . . 55 21 21 LYS H H 8.488 . . 56 21 21 LYS CA C 48.043 . . 57 21 21 LYS CB C 19.945 0.057 . 58 21 21 LYS N N 119.271 . . 59 22 22 ASP H H 8.897 . . 60 22 22 ASP CA C 51.322 0.150 . 61 22 22 ASP CB C 34.143 . . 62 22 22 ASP CG C 22.023 . . 63 22 22 ASP N N 117.787 . . 64 23 23 PHE H H 9.106 . . 65 23 23 PHE CA C 50.811 . . 66 23 23 PHE CB C 34.745 . . 67 23 23 PHE N N 118.568 . . 68 24 24 PHE H H 8.286 . . 69 24 24 PHE CA C 52.766 0.151 . 70 24 24 PHE CB C 40.341 . . 71 24 24 PHE N N 114.183 . . 72 25 25 ARG H H 8.477 . . 73 25 25 ARG CA C 59.355 . . 74 25 25 ARG CB C 30.653 . . 75 25 25 ARG N N 119.224 . . 76 26 26 LEU H H 7.970 . . 77 26 26 LEU CA C 51.515 . . 78 26 26 LEU CB C 30.840 . . 79 26 26 LEU CG C 23.365 . . 80 26 26 LEU CD1 C 27.558 . . 81 26 26 LEU CD2 C 27.558 . . 82 26 26 LEU N N 127.822 . . 83 27 27 PRO CA C 56.043 . . 84 27 27 PRO CB C 30.924 . . 85 27 27 PRO CG C 23.952 . . 86 27 27 PRO CD C 27.139 . . 87 27 27 PRO N N 125.660 . . 88 28 28 ASP H H 8.445 . . 89 28 28 ASP CA C 50.464 . . 90 28 28 ASP CB C 40.860 . . 91 28 28 ASP N N 119.271 . . 92 29 29 PRO CA C 58.074 . . 93 29 29 PRO CB C 36.805 . . 94 29 29 PRO N N 122.223 . . 95 30 30 PHE H H 8.356 . . 96 30 30 PHE CA C 55.289 . . 97 30 30 PHE CB C 38.157 . . 98 30 30 PHE N N 113.647 . . 99 31 31 ALA H H 7.655 . . 100 31 31 ALA CA C 52.856 . . 101 31 31 ALA CB C 30.788 0.015 . 102 31 31 ALA N N 118.887 . . 103 32 32 LYS H H 8.698 . . 104 32 32 LYS N N 123.484 . . 105 33 33 VAL CA C 60.253 . . 106 33 33 VAL CB C 31.326 . . 107 34 34 VAL H H 7.469 . . 108 34 34 VAL N N 117.115 . . 109 35 35 VAL CA C 59.776 . . 110 35 35 VAL CB C 31.977 . . 111 36 36 ASP H H 9.279 . . 112 36 36 ASP CA C 53.278 . . 113 36 36 ASP CB C 39.558 . . 114 36 36 ASP N N 119.885 . . 115 37 37 GLY H H 8.414 . . 116 37 37 GLY CA C 46.478 . . 117 37 37 GLY N N 122.403 . . 118 38 38 SER H H 9.621 . . 119 38 38 SER CA C 52.255 0.121 . 120 38 38 SER CB C 33.623 . . 121 38 38 SER N N 121.891 . . 122 39 39 GLY H H 9.169 . . 123 39 39 GLY CA C 58.212 . . 124 39 39 GLY N N 124.521 . . 125 40 40 GLN H H 8.685 . . 126 40 40 GLN CA C 57.008 . . 127 40 40 GLN CB C 34.459 . . 128 40 40 GLN N N 124.613 . . 129 41 41 CYS H H 7.767 . . 130 41 41 CYS CA C 59.475 . . 131 41 41 CYS CB C 28.495 . . 132 41 41 CYS N N 125.100 . . 133 42 42 HIS H H 8.563 . . 134 42 42 HIS N N 130.779 . . 135 43 43 SER CA C 43.289 . . 136 44 44 THR H H 8.043 . . 137 44 44 THR CA C 55.283 0.100 . 138 44 44 THR CB C 64.682 0.032 . 139 44 44 THR N N 114.871 . . 140 45 45 ASP H H 8.644 . . 141 45 45 ASP CA C 43.380 . . 142 45 45 ASP N N 109.289 . . 143 46 46 THR H H 8.329 . . 144 46 46 THR CA C 53.458 0.120 . 145 46 46 THR CB C 27.344 . . 146 46 46 THR CG2 C 31.977 . . 147 46 46 THR N N 120.723 . . 148 47 47 VAL H H 7.770 . . 149 47 47 VAL CA C 54.421 . . 150 47 47 VAL CB C 26.501 0.180 . 151 47 47 VAL N N 124.183 . . 152 48 48 LYS H H 8.904 . . 153 48 48 LYS CA C 52.134 0.301 . 154 48 48 LYS CB C 32.157 . . 155 48 48 LYS N N 125.914 . . 156 49 49 ASN H H 8.731 . . 157 49 49 ASN CA C 54.481 . . 158 49 49 ASN CB C 63.447 . . 159 49 49 ASN N N 115.846 . . 160 50 50 THR H H 9.197 . . 161 50 50 THR CA C 58.813 0.120 . 162 50 50 THR CB C 69.690 0.014 . 163 50 50 THR CG2 C 16.741 . . 164 50 50 THR N N 115.335 . . 165 51 51 LEU H H 9.411 . . 166 51 51 LEU CA C 52.345 0.151 . 167 51 51 LEU CB C 38.686 0.151 . 168 51 51 LEU N N 119.370 . . 169 52 52 ASP H H 8.648 . . 170 52 52 ASP CA C 60.047 0.090 . 171 52 52 ASP CB C 67.541 0.003 . 172 52 52 ASP N N 117.798 . . 173 53 53 PRO CA C 58.452 . . 174 53 53 PRO CB C 30.653 . . 175 53 53 PRO N N 127.622 . . 176 54 54 LYS H H 8.137 . . 177 54 54 LYS CA C 54.154 0.027 . 178 54 54 LYS CB C 30.773 . . 179 54 54 LYS CG C 22.862 . . 180 54 54 LYS CD C 26.552 . . 181 54 54 LYS CE C 39.633 . . 182 54 54 LYS N N 120.958 . . 183 55 55 TRP H H 9.666 . . 184 55 55 TRP CA C 51.529 . . 185 55 55 TRP CB C 35.647 . . 186 55 55 TRP N N 121.347 . . 187 56 56 ASN H H 8.256 . . 188 56 56 ASN CA C 58.513 . . 189 56 56 ASN CB C 65.733 . . 190 56 56 ASN N N 111.891 . . 191 57 57 GLN H H 8.252 . . 192 57 57 GLN CA C 51.141 . . 193 57 57 GLN CB C 38.475 . . 194 57 57 GLN CG C 24.288 . . 195 57 57 GLN N N 122.457 . . 196 58 58 HIS H H 8.550 . . 197 58 58 HIS N N 117.020 . . 198 59 59 TYR CA C 60.137 . . 199 59 59 TYR CB C 29.542 . . 200 59 59 TYR CG C 26.719 . . 201 59 59 TYR CD1 C 47.600 . . 202 59 59 TYR CD2 C 47.600 . . 203 60 60 ASP H H 7.823 . . 204 60 60 ASP CA C 52.495 . . 205 60 60 ASP CB C 31.080 . . 206 60 60 ASP CG C 22.694 . . 207 60 60 ASP N N 120.020 . . 208 61 61 LEU H H 7.795 . . 209 61 61 LEU CA C 57.951 . . 210 61 61 LEU CB C 26.682 . . 211 61 61 LEU N N 122.055 . . 212 62 62 TYR H H 9.009 . . 213 62 62 TYR CA C 51.289 . . 214 62 62 TYR CB C 35.166 . . 215 62 62 TYR N N 117.067 . . 216 63 63 ILE H H 7.507 . . 217 63 63 ILE CA C 52.736 . . 218 63 63 ILE CB C 32.157 . . 219 63 63 ILE CG1 C 33.763 . . 220 63 63 ILE N N 116.304 . . 221 64 64 GLY H H 7.720 . . 222 64 64 GLY CA C 50.811 . . 223 64 64 GLY N N 118.706 . . 224 65 65 LYS H H 8.673 . . 225 65 65 LYS CA C 54.782 0.060 . 226 65 65 LYS CB C 39.679 . . 227 65 65 LYS N N 116.411 . . 228 66 66 SER H H 8.770 . . 229 66 66 SER CA C 51.051 . . 230 66 66 SER CB C 38.535 . . 231 66 66 SER N N 124.614 . . 232 67 67 ASP H H 9.150 . . 233 67 67 ASP CA C 50.389 . . 234 67 67 ASP CB C 42.140 . . 235 67 67 ASP CG C 24.288 . . 236 67 67 ASP N N 124.537 . . 237 68 68 SER H H 8.916 . . 238 68 68 SER CA C 55.008 . . 239 68 68 SER CB C 36.333 . . 240 68 68 SER N N 121.240 . . 241 69 69 VAL H H 9.108 . . 242 69 69 VAL CA C 56.467 . . 243 69 69 VAL CB C 38.000 . . 244 69 69 VAL CG1 C 24.204 . . 245 69 69 VAL CG2 C 15.902 . . 246 69 69 VAL N N 124.886 . . 247 70 70 THR H H 10.087 . . 248 70 70 THR CA C 41.303 . . 249 70 70 THR N N 118.052 . . 250 71 71 ILE H H 8.624 . . 251 71 71 ILE CA C 56.947 . . 252 71 71 ILE CB C 30.514 . . 253 71 71 ILE CG1 C 22.191 . . 254 71 71 ILE CD1 C 27.055 . . 255 71 71 ILE N N 119.458 . . 256 72 72 SER H H 8.545 . . 257 72 72 SER CA C 54.842 . . 258 72 72 SER CB C 61.100 . . 259 72 72 SER N N 111.866 . . 260 73 73 VAL H H 7.224 . . 261 73 73 VAL CA C 52.928 0.072 . 262 73 73 VAL CB C 40.521 . . 263 73 73 VAL N N 121.862 . . 264 74 74 TRP H H 8.766 . . 265 74 74 TRP CA C 53.458 0.060 . 266 74 74 TRP CB C 64.817 0.014 . 267 74 74 TRP N N 112.246 . . 268 75 75 ASN H H 8.619 . . 269 75 75 ASN CA C 57.429 0.120 . 270 75 75 ASN CB C 33.991 0.032 . 271 75 75 ASN N N 119.746 . . 272 76 76 HIS H H 9.122 . . 273 76 76 HIS CA C 60.318 . . 274 76 76 HIS CB C 67.177 . . 275 76 76 HIS CG C 18.669 . . 276 76 76 HIS N N 123.784 . . 277 77 77 LYS H H 9.125 . . 278 77 77 LYS CA C 57.115 0.013 . 279 77 77 LYS CB C 37.480 . . 280 77 77 LYS N N 129.169 . . 281 78 78 LYS H H 9.638 . . 282 78 78 LYS CA C 53.444 0.135 . 283 78 78 LYS CB C 63.567 . . 284 78 78 LYS N N 120.458 . . 285 79 79 ILE H H 8.480 . . 286 79 79 ILE CA C 58.185 . . 287 79 79 ILE CB C 32.037 . . 288 79 79 ILE CG1 C 20.003 . . 289 79 79 ILE N N 121.801 . . 290 80 80 HIS H H 8.629 . . 291 80 80 HIS CA C 52.134 . . 292 80 80 HIS CB C 31.366 . . 293 80 80 HIS N N 124.425 . . 294 81 81 LYS H H 9.863 . . 295 81 81 LYS CA C 47.982 . . 296 81 81 LYS CB C 36.242 . . 297 81 81 LYS N N 116.361 . . 298 82 82 LYS H H 9.937 . . 299 82 82 LYS CA C 58.392 . . 300 82 82 LYS CB C 29.991 . . 301 82 82 LYS N N 128.080 . . 302 83 83 GLN H H 7.715 . . 303 83 83 GLN CA C 56.226 0.241 . 304 83 83 GLN CB C 30.593 . . 305 83 83 GLN CG C 24.636 . . 306 83 83 GLN CD C 26.802 . . 307 83 83 GLN N N 112.616 . . 308 84 84 GLY H H 7.639 . . 309 84 84 GLY CA C 52.917 . . 310 84 84 GLY N N 114.470 . . 311 85 85 ALA H H 7.042 . . 312 85 85 ALA CA C 61.513 . . 313 85 85 ALA CB C 36.242 . . 314 85 85 ALA N N 113.835 . . 315 86 86 GLY H H 8.326 . . 316 86 86 GLY CA C 54.315 . . 317 86 86 GLY N N 117.830 . . 318 87 87 PHE H H 7.551 . . 319 87 87 PHE CA C 54.601 . . 320 87 87 PHE CB C 30.010 . . 321 87 87 PHE CG C 22.527 . . 322 87 87 PHE CD1 C 26.384 . . 323 87 87 PHE CD2 C 26.384 . . 324 87 87 PHE CE1 C 39.017 . . 325 87 87 PHE CE2 C 39.017 . . 326 87 87 PHE N N 120.630 . . 327 88 88 LEU H H 7.596 . . 328 88 88 LEU CA C 53.967 . . 329 88 88 LEU CB C 30.824 . . 330 88 88 LEU CG C 22.275 . . 331 88 88 LEU CD1 C 26.803 . . 332 88 88 LEU CD2 C 26.803 . . 333 88 88 LEU N N 115.444 . . 334 89 89 GLY H H 8.632 . . 335 89 89 GLY CA C 55.083 . . 336 89 89 GLY N N 121.332 . . 337 90 90 CYS H H 8.747 . . 338 90 90 CYS CA C 43.048 . . 339 90 90 CYS N N 113.008 . . 340 91 91 VAL H H 7.959 . . 341 91 91 VAL CA C 50.630 . . 342 91 91 VAL CB C 17.996 0.021 . 343 91 91 VAL N N 123.792 . . 344 92 92 ARG H H 8.959 . . 345 92 92 ARG CA C 43.944 . . 346 92 92 ARG N N 105.358 . . 347 93 93 LEU H H 8.120 . . 348 93 93 LEU CA C 57.179 . . 349 93 93 LEU CB C 36.590 . . 350 93 93 LEU N N 121.239 . . 351 94 94 LEU H H 8.181 . . 352 94 94 LEU N N 125.367 . . 353 95 95 SER CA C 42.627 . . 354 96 96 ASN H H 9.208 . . 355 96 96 ASN CA C 52.917 . . 356 96 96 ASN CB C 30.440 . . 357 96 96 ASN N N 114.981 . . 358 97 97 ALA H H 9.246 . . 359 97 97 ALA CA C 58.573 . . 360 97 97 ALA CB C 32.578 . . 361 97 97 ALA N N 116.103 . . 362 98 98 ILE H H 8.663 . . 363 98 98 ILE CA C 52.074 . . 364 98 98 ILE CB C 29.132 . . 365 98 98 ILE CD1 C 41.227 . . 366 98 98 ILE N N 125.556 . . 367 99 99 ASN H H 9.605 . . 368 99 99 ASN CA C 50.275 . . 369 99 99 ASN CB C 40.585 . . 370 99 99 ASN CG C 24.288 . . 371 99 99 ASN N N 127.192 . . 372 100 100 ARG H H 8.139 . . 373 100 100 ARG CA C 51.683 0.211 . 374 100 100 ARG CB C 39.408 0.030 . 375 100 100 ARG CG C 25.629 . . 376 100 100 ARG N N 122.551 . . 377 101 101 LEU H H 8.765 . . 378 101 101 LEU CA C 60.645 0.026 . 379 101 101 LEU CB C 62.384 . . 380 101 101 LEU N N 115.914 . . 381 102 102 LYS H H 8.546 . . 382 102 102 LYS CA C 53.518 . . 383 102 102 LYS CB C 35.014 . . 384 102 102 LYS N N 116.676 . . 385 103 103 ASP H H 7.358 . . 386 103 103 ASP CA C 52.419 0.076 . 387 103 103 ASP CB C 16.542 0.090 . 388 103 103 ASP N N 124.470 . . 389 104 104 THR H H 8.325 . . 390 104 104 THR CA C 63.206 . . 391 104 104 THR CB C 35.407 . . 392 104 104 THR CG2 C 14.467 . . 393 104 104 THR N N 119.342 . . 394 105 105 GLY H H 7.817 . . 395 105 105 GLY CA C 54.120 . . 396 105 105 GLY N N 114.785 . . 397 106 106 TYR H H 7.582 . . 398 106 106 TYR CA C 55.684 . . 399 106 106 TYR CB C 28.590 0.017 . 400 106 106 TYR CG C 25.042 . . 401 106 106 TYR CD1 C 40.581 . . 402 106 106 TYR CD2 C 40.581 . . 403 106 106 TYR N N 117.794 . . 404 107 107 GLN H H 8.159 . . 405 107 107 GLN CA C 53.127 0.030 . 406 107 107 GLN CB C 41.544 . . 407 107 107 GLN CG C 24.958 . . 408 107 107 GLN N N 116.466 . . 409 108 108 ARG H H 8.046 . . 410 108 108 ARG CA C 55.384 0.241 . 411 108 108 ARG CB C 29.616 0.074 . 412 108 108 ARG CG C 21.353 . . 413 108 108 ARG CD C 27.977 . . 414 108 108 ARG N N 123.211 . . 415 109 109 LEU H H 9.290 . . 416 109 109 LEU CA C 54.398 . . 417 109 109 LEU CB C 36.290 . . 418 109 109 LEU N N 115.750 . . 419 110 110 ASP H H 7.538 . . 420 110 110 ASP CA C 59.114 . . 421 110 110 ASP CB C 68.140 . . 422 110 110 ASP N N 104.957 . . 423 111 111 LEU H H 8.877 . . 424 111 111 LEU CA C 41.364 . . 425 111 111 LEU N N 112.578 . . 426 112 112 CYS H H 8.257 . . 427 112 112 CYS CA C 57.068 . . 428 112 112 CYS CB C 35.614 . . 429 112 112 CYS N N 117.653 . . 430 113 113 LYS H H 9.396 . . 431 113 113 LYS CA C 51.111 . . 432 113 113 LYS CB C 28.374 . . 433 113 113 LYS CG C 29.319 . . 434 113 113 LYS N N 121.777 . . 435 114 114 LEU H H 8.689 . . 436 114 114 LEU CA C 52.465 0.150 . 437 114 114 LEU CB C 28.374 . . 438 114 114 LEU CG C 24.875 . . 439 114 114 LEU CD1 C 41.227 . . 440 114 114 LEU CD2 C 41.227 . . 441 114 114 LEU N N 122.045 . . 442 115 115 GLY H H 9.283 . . 443 115 115 GLY CA C 50.811 0.241 . 444 115 115 GLY N N 125.903 . . 445 116 116 PRO CA C 52.849 0.053 . 446 116 116 PRO CB C 38.656 . . 447 116 116 PRO N N 122.679 . . 448 117 117 ASN H H 8.069 . . 449 117 117 ASN CA C 52.134 . . 450 117 117 ASN CB C 40.167 . . 451 117 117 ASN CG C 25.042 . . 452 117 117 ASN N N 121.145 . . 453 118 118 ASP H H 9.697 . . 454 118 118 ASP CA C 55.250 . . 455 118 118 ASP CB C 29.090 . . 456 118 118 ASP N N 118.367 . . 457 119 119 ASN H H 8.434 . . 458 119 119 ASN CA C 54.120 . . 459 119 119 ASN CB C 31.596 . . 460 119 119 ASN CG C 22.946 . . 461 119 119 ASN N N 120.114 . . 462 120 120 ASP H H 8.993 . . 463 120 120 ASP CA C 54.902 . . 464 120 120 ASP CB C 39.318 . . 465 120 120 ASP CG C 24.288 . . 466 120 120 ASP N N 123.113 . . 467 121 121 THR H H 7.590 . . 468 121 121 THR N N 105.903 . . 469 122 122 VAL CA C 61.882 . . 470 122 122 VAL CB C 29.620 . . 471 123 123 ARG H H 8.608 . . 472 123 123 ARG CA C 49.968 . . 473 123 123 ARG CB C 36.328 . . 474 123 123 ARG N N 115.615 . . 475 124 124 GLY H H 7.514 . . 476 124 124 GLY CA C 52.343 . . 477 124 124 GLY N N 120.990 . . 478 125 125 GLN H H 8.748 . . 479 125 125 GLN CA C 50.947 . . 480 125 125 GLN CB C 41.330 . . 481 125 125 GLN N N 120.161 . . 482 126 126 ILE H H 8.045 . . 483 126 126 ILE CA C 52.014 . . 484 126 126 ILE CB C 39.522 0.024 . 485 126 126 ILE N N 120.770 . . 486 127 127 VAL H H 8.371 . . 487 127 127 VAL CA C 59.596 . . 488 127 127 VAL CB C 67.543 . . 489 127 127 VAL CG2 C 19.508 . . 490 127 127 VAL N N 116.823 . . 491 128 128 VAL H H 8.149 . . 492 128 128 VAL CA C 58.392 . . 493 128 128 VAL CB C 32.278 . . 494 128 128 VAL CG1 C 19.100 . . 495 128 128 VAL CG2 C 17.579 . . 496 128 128 VAL N N 120.112 . . 497 129 129 SER H H 7.881 . . 498 129 129 SER CA C 52.495 . . 499 129 129 SER CB C 32.207 . . 500 129 129 SER N N 122.720 . . 501 130 130 LEU H H 8.285 . . 502 130 130 LEU CA C 42.988 0.120 . 503 130 130 LEU N N 107.278 . . 504 131 131 GLN H H 8.413 . . 505 131 131 GLN CA C 51.593 . . 506 131 131 GLN CB C 31.977 . . 507 131 131 GLN N N 114.679 . . 508 132 132 SER H H 9.267 . . 509 132 132 SER CA C 56.403 0.004 . 510 132 132 SER CB C 41.109 0.014 . 511 132 132 SER N N 118.116 . . 512 133 133 ARG H H 8.760 . . 513 133 133 ARG CA C 56.918 1.655 . 514 133 133 ARG CB C 30.009 . . 515 133 133 ARG N N 125.915 . . 516 134 134 ASP H H 8.684 . . 517 134 134 ASP CA C 55.167 . . 518 134 134 ASP CB C 34.023 . . 519 134 134 ASP N N 117.815 . . 520 135 135 ARG H H 8.687 . . 521 135 135 ARG CA C 54.481 . . 522 135 135 ARG CB C 64.169 . . 523 135 135 ARG N N 112.858 . . 524 136 136 ILE H H 9.693 . . 525 136 136 ILE CA C 51.590 . . 526 136 136 ILE CB C 43.470 . . 527 136 136 ILE CD1 C 24.204 . . 528 136 136 ILE N N 125.931 . . 529 137 137 GLY H H 9.259 . . 530 137 137 GLY CA C 51.313 . . 531 137 137 GLY N N 125.158 . . 532 138 138 THR H H 10.728 . . 533 138 138 THR CA C 58.314 . . 534 138 138 THR CB C 60.616 . . 535 138 138 THR N N 124.986 . . 536 139 139 GLY H H 8.053 . . 537 139 139 GLY CA C 51.434 . . 538 139 139 GLY N N 123.249 . . 539 140 140 GLY H H 8.048 . . 540 140 140 GLY N N 126.557 . . 541 142 142 VAL CA C 58.934 . . 542 142 142 VAL CB C 36.008 . . 543 143 143 VAL H H 8.545 0.001 . 544 143 143 VAL CA C 42.808 . . 545 143 143 VAL N N 113.159 . . 546 146 146 SER CA C 42.567 . . 547 147 147 ARG H H 8.222 . . 548 147 147 ARG CA C 53.491 0.027 . 549 147 147 ARG CB C 27.168 0.065 . 550 147 147 ARG N N 119.722 . . 551 148 148 LEU H H 8.283 . . 552 148 148 LEU CA C 60.077 . . 553 148 148 LEU CB C 30.292 . . 554 148 148 LEU N N 122.326 . . 555 149 149 PHE H H 8.281 . . 556 149 149 PHE CA C 59.560 0.024 . 557 149 149 PHE CB C 30.315 . . 558 149 149 PHE N N 124.408 . . 559 150 150 ASP H H 8.375 . . 560 150 150 ASP CA C 51.697 . . 561 150 150 ASP CB C 38.897 . . 562 150 150 ASP N N 124.323 . . 563 151 151 ASN H H 8.479 . . 564 151 151 ASN CA C 50.750 0.120 . 565 151 151 ASN CB C 16.693 . . 566 151 151 ASN N N 126.183 . . 567 152 152 ASP H H 8.397 . . 568 152 152 ASP CA C 57.249 . . 569 152 152 ASP CB C 60.980 . . 570 152 152 ASP N N 114.471 . . 571 153 153 LEU H H 7.964 . . 572 153 153 LEU CA C 53.345 0.007 . 573 153 153 LEU CB C 28.126 0.060 . 574 153 153 LEU N N 121.613 . . 575 154 154 PRO CA C 53.037 . . 576 154 154 PRO CB C 39.859 . . 577 154 154 PRO N N 121.700 . . 578 155 155 ASP H H 8.061 . . 579 155 155 ASP CA C 54.622 0.232 . 580 155 155 ASP CB C 37.265 0.107 . 581 155 155 ASP N N 118.697 . . 582 156 156 GLY H H 8.222 . . 583 156 156 GLY CA C 52.074 . . 584 156 156 GLY N N 121.593 0.658 . 585 157 157 TRP H H 8.334 . . 586 157 157 TRP CA C 50.570 . . 587 157 157 TRP CB C 36.971 . . 588 157 157 TRP N N 118.833 . . 589 158 158 GLU H H 8.328 . . 590 158 158 GLU CA C 51.773 . . 591 158 158 GLU CB C 38.716 . . 592 158 158 GLU N N 120.804 . . 593 159 159 GLU H H 8.313 . . 594 159 159 GLU CA C 50.389 . . 595 159 159 GLU CB C 39.980 . . 596 159 159 GLU N N 122.999 . . 597 160 160 ARG CA C 59.235 . . 598 160 160 ARG CB C 29.149 . . 599 161 161 ARG H H 8.511 . . 600 161 161 ARG CA C 53.766 0.007 . 601 161 161 ARG CB C 39.498 . . 602 161 161 ARG N N 119.951 . . 603 162 162 THR H H 8.743 . . 604 162 162 THR CA C 43.229 . . 605 162 162 THR N N 111.724 . . 606 163 163 ALA H H 7.419 . . 607 163 163 ALA CA C 53.123 0.026 . 608 163 163 ALA CB C 30.653 0.120 . 609 163 163 ALA N N 117.040 . . 610 164 164 SER H H 9.196 . . 611 164 164 SER CA C 52.225 0.090 . 612 164 164 SER CB C 32.338 . . 613 164 164 SER N N 120.691 . . 614 165 165 GLY H H 8.990 . . 615 165 165 GLY CA C 52.991 0.075 . 616 165 165 GLY N N 125.358 . . 617 166 166 ARG H H 9.002 . . 618 166 166 ARG CA C 51.924 0.150 . 619 166 166 ARG CB C 31.074 . . 620 166 166 ARG N N 124.403 . . 621 167 167 ILE H H 8.661 . . 622 167 167 ILE CA C 52.977 . . 623 167 167 ILE CB C 28.848 . . 624 167 167 ILE N N 122.662 . . 625 168 168 GLN H H 8.549 . . 626 168 168 GLN CA C 58.753 . . 627 168 168 GLN CB C 68.922 . . 628 168 168 GLN N N 115.486 . . 629 170 170 LEU CA C 56.527 . . 630 170 170 LEU CB C 61.220 . . 631 171 171 ASN H H 8.164 . . 632 171 171 ASN CA C 42.447 . . 633 171 171 ASN N N 111.149 . . 634 172 172 HIS H H 7.346 . . 635 172 172 HIS CA C 53.789 0.090 . 636 172 172 HIS CB C 29.269 . . 637 172 172 HIS N N 120.946 . . 638 173 173 ILE H H 8.742 . . 639 173 173 ILE CA C 58.934 . . 640 173 173 ILE CB C 35.888 . . 641 173 173 ILE N N 126.686 . . 642 174 174 THR H H 8.772 . . 643 174 174 THR CA C 50.931 . . 644 174 174 THR CB C 30.292 . . 645 174 174 THR N N 125.162 . . 646 175 175 ARG H H 8.563 . . 647 175 175 ARG CA C 54.782 0.060 . 648 175 175 ARG CB C 37.934 . . 649 175 175 ARG N N 120.287 . . 650 176 176 THR H H 9.365 . . 651 176 176 THR CA C 51.533 . . 652 176 176 THR CB C 42.808 . . 653 176 176 THR N N 125.063 . . 654 177 177 THR H H 8.390 . . 655 177 177 THR CA C 49.276 0.210 . 656 177 177 THR CB C 35.527 . . 657 177 177 THR N N 126.155 . . 658 178 178 GLN H H 8.724 . . 659 178 178 GLN CA C 56.467 . . 660 178 178 GLN CB C 28.908 . . 661 178 178 GLN N N 124.220 . . 662 179 179 TRP H H 8.404 . . 663 179 179 TRP CA C 60.739 . . 664 179 179 TRP CB C 34.624 . . 665 179 179 TRP N N 119.722 . . 666 180 180 GLU H H 7.526 . . 667 180 180 GLU CA C 59.415 . . 668 180 180 GLU CB C 66.816 . . 669 180 180 GLU N N 108.567 . . 670 181 181 ARG H H 8.119 . . 671 181 181 ARG CA C 54.722 . . 672 181 181 ARG CB C 23.553 . . 673 181 181 ARG N N 116.685 . . 674 182 182 PRO CA C 58.513 . . 675 182 182 PRO CB C 68.327 0.054 . 676 182 182 PRO N N 110.659 . . 677 183 183 THR H H 8.185 . . 678 183 183 THR CA C 56.587 . . 679 183 183 THR CB C 69.524 . . 680 183 183 THR N N 111.216 . . 681 184 184 ARG H H 8.877 . . 682 184 184 ARG CA C 52.074 . . 683 184 184 ARG CB C 30.292 . . 684 184 184 ARG N N 115.310 . . 685 185 185 PRO CA C 54.722 . . 686 185 185 PRO CB C 28.727 . . 687 185 185 PRO N N 119.198 . . 688 186 186 ALA H H 7.873 . . 689 186 186 ALA CA C 53.578 . . 690 186 186 ALA CB C 27.825 . . 691 186 186 ALA N N 118.843 . . 692 187 187 SER H H 8.522 . . 693 187 187 SER CA C 51.954 . . 694 187 187 SER CB C 27.464 . . 695 187 187 SER N N 126.530 . . 696 188 188 GLU CA C 58.994 . . 697 188 188 GLU CB C 29.209 . . 698 189 189 TYR H H 7.785 . . 699 189 189 TYR CA C 58.835 0.563 . 700 189 189 TYR CB C 67.643 0.225 . 701 189 189 TYR N N 106.128 . . 702 190 190 SER H H 7.762 . . 703 190 190 SER CA C 50.389 . . 704 190 190 SER CB C 28.427 . . 705 190 190 SER N N 121.925 . . 706 191 191 SER CA C 60.799 . . 707 191 191 SER CB C 30.485 . . stop_ save_