data_50023 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; sf1c2 ; _BMRB_accession_number 50023 _BMRB_flat_file_name bmr50023.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 . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 "13C chemical shifts" 227 "15N chemical shifts" 117 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, C2 domain, autoinhibition, Smurf1' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name sf1c2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label sf1c2 $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 Sf1C2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; GAMGSSIKIRLTVLCAKNLA KKDFFRLPDPFAKIVVDGSG QCHSTDTVKNTLDPKWNQHY DLYVGKTDSITISVWNHKKI HKKQGAGFLGCVRLLSNAIS RLKDTGYQRLDLCKLNPSDT DAVRGQIVVSLQTR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 SER 6 SER 7 ILE 8 LYS 9 ILE 10 ARG 11 LEU 12 THR 13 VAL 14 LEU 15 CYS 16 ALA 17 LYS 18 ASN 19 LEU 20 ALA 21 LYS 22 LYS 23 ASP 24 PHE 25 PHE 26 ARG 27 LEU 28 PRO 29 ASP 30 PRO 31 PHE 32 ALA 33 LYS 34 ILE 35 VAL 36 VAL 37 ASP 38 GLY 39 SER 40 GLY 41 GLN 42 CYS 43 HIS 44 SER 45 THR 46 ASP 47 THR 48 VAL 49 LYS 50 ASN 51 THR 52 LEU 53 ASP 54 PRO 55 LYS 56 TRP 57 ASN 58 GLN 59 HIS 60 TYR 61 ASP 62 LEU 63 TYR 64 VAL 65 GLY 66 LYS 67 THR 68 ASP 69 SER 70 ILE 71 THR 72 ILE 73 SER 74 VAL 75 TRP 76 ASN 77 HIS 78 LYS 79 LYS 80 ILE 81 HIS 82 LYS 83 LYS 84 GLN 85 GLY 86 ALA 87 GLY 88 PHE 89 LEU 90 GLY 91 CYS 92 VAL 93 ARG 94 LEU 95 LEU 96 SER 97 ASN 98 ALA 99 ILE 100 SER 101 ARG 102 LEU 103 LYS 104 ASP 105 THR 106 GLY 107 TYR 108 GLN 109 ARG 110 LEU 111 ASP 112 LEU 113 CYS 114 LYS 115 LEU 116 ASN 117 PRO 118 SER 119 ASP 120 THR 121 ASP 122 ALA 123 VAL 124 ARG 125 GLY 126 GLN 127 ILE 128 VAL 129 VAL 130 SER 131 LEU 132 GLN 133 THR 134 ARG 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' . . . . plasmid pETZ 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 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 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 6.5 . 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 sf1c2 _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 5 5 SER CA C 45.736 0.000 . 2 6 6 SER H H 8.015 0.000 . 3 6 6 SER CA C 58.663 0.000 . 4 6 6 SER CB C 64.691 0.000 . 5 6 6 SER N N 115.539 0.000 . 6 7 7 ILE H H 8.587 0.000 . 7 7 7 ILE CA C 60.404 0.000 . 8 7 7 ILE CB C 40.846 0.000 . 9 7 7 ILE N N 120.414 0.000 . 10 8 8 LYS H H 8.555 0.000 . 11 8 8 LYS CA C 55.716 0.000 . 12 8 8 LYS CB C 33.478 0.000 . 13 8 8 LYS N N 125.851 0.000 . 14 9 9 ILE H H 8.901 0.000 . 15 9 9 ILE CA C 58.194 0.000 . 16 9 9 ILE CB C 42.387 0.000 . 17 9 9 ILE N N 124.445 0.000 . 18 10 10 ARG H H 9.461 0.000 . 19 10 10 ARG CA C 55.247 0.000 . 20 10 10 ARG CB C 31.804 0.000 . 21 10 10 ARG N N 126.508 0.000 . 22 11 11 LEU H H 9.759 0.000 . 23 11 11 LEU CA C 54.066 0.000 . 24 11 11 LEU CB C 45.535 0.000 . 25 11 11 LEU N N 112.446 0.000 . 26 12 12 THR H H 9.466 0.000 . 27 12 12 THR CA C 63.084 0.000 . 28 12 12 THR CB C 69.648 0.000 . 29 12 12 THR N N 124.726 0.000 . 30 13 13 VAL H H 9.323 0.000 . 31 13 13 VAL CA C 61.811 0.000 . 32 13 13 VAL CB C 31.335 0.000 . 33 13 13 VAL N N 127.726 0.000 . 34 14 14 LEU H H 8.971 0.000 . 35 14 14 LEU CA C 58.998 0.000 . 36 14 14 LEU CB C 43.525 0.000 . 37 14 14 LEU N N 127.914 0.000 . 38 15 15 CYS H H 7.940 0.000 . 39 15 15 CYS CA C 56.051 0.000 . 40 15 15 CYS CB C 30.531 0.000 . 41 15 15 CYS N N 109.633 0.000 . 42 16 16 ALA H H 8.446 0.000 . 43 16 16 ALA CA C 50.960 0.000 . 44 16 16 ALA CB C 22.360 0.000 . 45 16 16 ALA N N 119.242 0.000 . 46 17 17 LYS H H 8.868 0.000 . 47 17 17 LYS CA C 54.175 0.000 . 48 17 17 LYS CB C 37.028 0.000 . 49 17 17 LYS N N 117.789 0.000 . 50 18 18 ASN H H 9.126 0.000 . 51 18 18 ASN CA C 53.840 0.000 . 52 18 18 ASN CB C 37.832 0.000 . 53 18 18 ASN N N 119.102 0.000 . 54 19 19 LEU H H 8.329 0.000 . 55 19 19 LEU CA C 55.180 0.000 . 56 19 19 LEU CB C 42.789 0.000 . 57 19 19 LEU N N 114.133 0.000 . 58 20 20 ALA H H 8.389 0.000 . 59 20 20 ALA CA C 53.104 0.000 . 60 20 20 ALA CB C 19.412 0.000 . 61 20 20 ALA N N 120.695 0.000 . 62 21 21 LYS H H 8.103 0.000 . 63 21 21 LYS N N 123.226 0.000 . 64 22 22 LYS CA C 57.792 0.000 . 65 22 22 LYS CB C 32.942 0.000 . 66 23 23 ASP H H 8.227 0.000 . 67 23 23 ASP CA C 53.068 0.000 . 68 23 23 ASP CB C 43.602 0.000 . 69 23 23 ASP N N 119.383 0.000 . 70 24 24 PHE H H 8.513 0.000 . 71 24 24 PHE N N 122.055 0.000 . 72 25 25 PHE CA C 58.127 0.000 . 73 25 25 PHE CB C 40.913 0.000 . 74 26 26 ARG H H 7.658 0.000 . 75 26 26 ARG CA C 55.649 0.000 . 76 26 26 ARG CB C 33.344 0.000 . 77 26 26 ARG N N 118.820 0.000 . 78 27 27 LEU H H 8.694 0.000 . 79 27 27 LEU N N 123.601 0.000 . 80 28 28 PRO CA C 63.084 0.000 . 81 28 28 PRO CB C 33.545 0.000 . 82 29 29 ASP H H 7.419 0.000 . 83 29 29 ASP N N 117.039 0.000 . 84 30 30 PRO CA C 62.883 0.000 . 85 30 30 PRO CB C 34.885 0.000 . 86 31 31 PHE H H 9.254 0.000 . 87 31 31 PHE CA C 56.587 0.000 . 88 31 31 PHE CB C 42.722 0.000 . 89 31 31 PHE N N 119.758 0.000 . 90 32 32 ALA H H 8.391 0.000 . 91 32 32 ALA CA C 49.621 0.000 . 92 32 32 ALA CB C 19.948 0.000 . 93 32 32 ALA N N 122.289 0.000 . 94 33 33 LYS H H 9.647 0.000 . 95 33 33 LYS CA C 55.314 0.000 . 96 33 33 LYS CB C 36.158 0.000 . 97 33 33 LYS N N 122.195 0.000 . 98 34 34 ILE H H 9.185 0.000 . 99 34 34 ILE CA C 61.677 0.000 . 100 34 34 ILE CB C 41.985 0.000 . 101 34 34 ILE N N 125.570 0.000 . 102 35 35 VAL H H 8.638 0.000 . 103 35 35 VAL CA C 59.936 0.000 . 104 35 35 VAL CB C 37.095 0.000 . 105 35 35 VAL N N 123.695 0.000 . 106 36 36 VAL H H 7.626 0.000 . 107 36 36 VAL CA C 62.481 0.000 . 108 36 36 VAL CB C 31.268 0.000 . 109 36 36 VAL N N 124.820 0.000 . 110 37 37 ASP H H 8.527 0.000 . 111 37 37 ASP N N 106.633 0.000 . 112 38 38 GLY CA C 46.138 0.000 . 113 39 39 SER H H 8.035 0.000 . 114 39 39 SER N N 114.789 0.000 . 115 40 40 GLY CA C 45.736 0.000 . 116 41 41 GLN H H 8.257 0.000 . 117 41 41 GLN CA C 56.319 0.000 . 118 41 41 GLN CB C 30.531 0.000 . 119 41 41 GLN N N 120.320 0.000 . 120 42 42 CYS H H 7.843 0.000 . 121 42 42 CYS CA C 56.988 0.000 . 122 42 42 CYS CB C 29.125 0.000 . 123 42 42 CYS N N 124.224 0.000 . 124 43 43 HIS H H 9.007 0.000 . 125 43 43 HIS CA C 55.046 0.000 . 126 43 43 HIS CB C 35.756 0.000 . 127 43 43 HIS N N 125.851 0.000 . 128 44 44 SER H H 8.772 0.000 . 129 44 44 SER CA C 57.323 0.000 . 130 44 44 SER CB C 66.299 0.000 . 131 44 44 SER N N 115.633 0.000 . 132 45 45 THR H H 9.072 0.000 . 133 45 45 THR CA C 61.610 0.000 . 134 45 45 THR CB C 72.461 0.000 . 135 45 45 THR N N 114.883 0.000 . 136 46 46 ASP H H 9.478 0.000 . 137 46 46 ASP CA C 55.180 0.000 . 138 46 46 ASP CB C 41.315 0.000 . 139 46 46 ASP N N 119.664 0.000 . 140 47 47 THR H H 8.653 0.000 . 141 47 47 THR CA C 62.950 0.000 . 142 47 47 THR CB C 70.184 0.000 . 143 47 47 THR N N 117.977 0.000 . 144 48 48 VAL H H 8.227 0.000 . 145 48 48 VAL CA C 61.141 0.000 . 146 48 48 VAL CB C 33.411 0.000 . 147 48 48 VAL N N 127.726 0.000 . 148 49 49 LYS H H 8.136 0.000 . 149 49 49 LYS CA C 56.587 0.000 . 150 49 49 LYS CB C 33.411 0.000 . 151 49 49 LYS N N 120.883 0.000 . 152 50 50 ASN H H 9.646 0.000 . 153 50 50 ASN CA C 54.376 0.000 . 154 50 50 ASN CB C 38.569 0.000 . 155 50 50 ASN N N 121.352 0.000 . 156 51 51 THR H H 8.274 0.000 . 157 51 51 THR CA C 61.074 0.000 . 158 51 51 THR CB C 68.308 0.000 . 159 51 51 THR N N 111.977 0.000 . 160 52 52 LEU H H 8.257 0.000 . 161 52 52 LEU CA C 53.840 0.000 . 162 52 52 LEU CB C 41.382 0.000 . 163 52 52 LEU N N 122.383 0.000 . 164 53 53 ASP H H 8.527 0.000 . 165 53 53 ASP N N 116.758 0.000 . 166 54 54 PRO CA C 63.218 0.000 . 167 54 54 PRO CB C 32.139 0.000 . 168 55 55 LYS H H 7.870 0.000 . 169 55 55 LYS CA C 55.515 0.000 . 170 55 55 LYS CB C 33.277 0.000 . 171 55 55 LYS N N 120.414 0.000 . 172 56 56 TRP H H 7.658 0.000 . 173 56 56 TRP CA C 60.873 0.000 . 174 56 56 TRP CB C 29.259 0.000 . 175 56 56 TRP N N 122.195 0.000 . 176 57 57 ASN H H 8.944 0.000 . 177 57 57 ASN CA C 54.041 0.000 . 178 57 57 ASN CB C 37.765 0.000 . 179 57 57 ASN N N 116.945 0.000 . 180 58 58 GLN H H 7.517 0.000 . 181 58 58 GLN CA C 55.582 0.000 . 182 58 58 GLN CB C 35.220 0.000 . 183 58 58 GLN N N 116.289 0.000 . 184 59 59 HIS H H 7.788 0.000 . 185 59 59 HIS CA C 53.372 0.000 . 186 59 59 HIS CB C 34.550 0.000 . 187 59 59 HIS N N 118.070 0.000 . 188 60 60 TYR H H 8.545 0.000 . 189 60 60 TYR CA C 57.926 0.000 . 190 60 60 TYR CB C 42.856 0.000 . 191 60 60 TYR N N 116.383 0.000 . 192 61 61 ASP H H 8.746 0.000 . 193 61 61 ASP CB C 47.544 6.899 . 194 61 61 ASP N N 124.914 0.000 . 195 62 62 LEU H H 9.192 0.000 . 196 62 62 LEU CA C 53.238 0.000 . 197 62 62 LEU CB C 44.932 0.000 . 198 62 62 LEU N N 124.726 0.000 . 199 63 63 TYR H H 8.930 0.000 . 200 63 63 TYR CA C 57.725 0.000 . 201 63 63 TYR CB C 39.440 0.000 . 202 63 63 TYR N N 121.539 0.000 . 203 64 64 VAL H H 9.137 0.000 . 204 64 64 VAL CA C 61.342 0.000 . 205 64 64 VAL CB C 35.086 0.000 . 206 64 64 VAL N N 122.758 0.000 . 207 65 65 GLY H H 9.942 0.000 . 208 65 65 GLY CA C 44.396 0.000 . 209 65 65 GLY N N 116.477 0.000 . 210 66 66 LYS H H 8.638 0.000 . 211 66 66 LYS CA C 59.869 0.000 . 212 66 66 LYS CB C 33.143 0.000 . 213 66 66 LYS N N 119.570 0.000 . 214 67 67 THR H H 8.171 0.000 . 215 67 67 THR CA C 60.739 0.000 . 216 67 67 THR CB C 69.246 0.000 . 217 67 67 THR N N 129.320 0.000 . 218 68 68 ASP H H 7.150 0.000 . 219 68 68 ASP CA C 55.649 0.000 . 220 68 68 ASP CB C 43.057 0.000 . 221 68 68 ASP N N 122.758 0.000 . 222 69 69 SER H H 8.682 0.000 . 223 69 69 SER CA C 56.319 0.000 . 224 69 69 SER CB C 67.772 0.000 . 225 69 69 SER N N 111.696 0.000 . 226 70 70 ILE H H 8.554 0.000 . 227 70 70 ILE CA C 59.802 0.000 . 228 70 70 ILE CB C 43.257 0.000 . 229 70 70 ILE N N 119.008 0.000 . 230 71 71 THR H H 9.093 0.000 . 231 71 71 THR CA C 63.151 0.000 . 232 71 71 THR CB C 69.782 0.000 . 233 71 71 THR N N 123.789 0.000 . 234 72 72 ILE H H 9.064 0.000 . 235 72 72 ILE CA C 59.936 0.000 . 236 72 72 ILE CB C 40.042 0.000 . 237 72 72 ILE N N 129.039 0.000 . 238 73 73 SER H H 9.679 0.000 . 239 73 73 SER CA C 56.252 0.000 . 240 73 73 SER CB C 66.031 0.000 . 241 73 73 SER N N 120.508 0.000 . 242 74 74 VAL H H 8.525 0.000 . 243 74 74 VAL CA C 61.275 0.000 . 244 74 74 VAL CB C 32.809 0.000 . 245 74 74 VAL N N 122.102 0.000 . 246 75 75 TRP H H 8.606 0.000 . 247 75 75 TRP CA C 54.912 0.000 . 248 75 75 TRP CB C 33.813 0.000 . 249 75 75 TRP N N 124.539 0.000 . 250 76 76 ASN H H 9.795 0.000 . 251 76 76 ASN CA C 51.094 0.000 . 252 76 76 ASN CB C 38.569 0.000 . 253 76 76 ASN N N 116.383 0.000 . 254 77 77 HIS H H 9.944 0.000 . 255 77 77 HIS CA C 61.128 0.000 . 256 77 77 HIS CB C 32.286 0.000 . 257 77 77 HIS N N 127.820 0.000 . 258 78 78 LYS H H 7.748 0.000 . 259 78 78 LYS CA C 59.199 0.000 . 260 78 78 LYS CB C 33.344 0.000 . 261 78 78 LYS N N 112.680 0.000 . 262 79 79 LYS H H 7.643 0.000 . 263 79 79 LYS N N 114.321 0.000 . 264 80 80 ILE CA C 64.222 0.000 . 265 80 80 ILE CB C 38.904 0.000 . 266 81 81 HIS H H 8.324 0.000 . 267 81 81 HIS CA C 56.922 0.000 . 268 81 81 HIS CB C 30.531 0.000 . 269 81 81 HIS N N 117.789 0.000 . 270 82 82 LYS H H 7.557 0.000 . 271 82 82 LYS CA C 57.926 0.000 . 272 82 82 LYS CB C 32.407 0.000 . 273 82 82 LYS N N 120.695 0.000 . 274 83 83 LYS H H 7.554 0.000 . 275 83 83 LYS N N 115.445 0.000 . 276 84 84 GLN CA C 57.792 0.000 . 277 84 84 GLN CB C 28.187 0.000 . 278 85 85 GLY H H 8.768 0.000 . 279 85 85 GLY CA C 46.104 0.235 . 280 85 85 GLY N N 113.226 0.000 . 281 86 86 ALA H H 7.949 0.000 . 282 86 86 ALA CA C 53.606 0.100 . 283 86 86 ALA CB C 20.551 0.067 . 284 86 86 ALA N N 123.789 0.000 . 285 87 87 GLY H H 8.985 0.000 . 286 87 87 GLY CA C 46.874 0.201 . 287 87 87 GLY N N 129.320 0.000 . 288 88 88 PHE H H 8.083 0.000 . 289 88 88 PHE CA C 60.203 0.201 . 290 88 88 PHE CB C 39.272 0.101 . 291 88 88 PHE N N 121.258 0.000 . 292 89 89 LEU H H 8.234 0.000 . 293 89 89 LEU CA C 53.840 0.000 . 294 89 89 LEU CB C 44.061 0.000 . 295 89 89 LEU N N 126.601 0.000 . 296 90 90 GLY CA C 45.535 0.000 . 297 91 91 CYS H H 9.263 0.000 . 298 91 91 CYS CA C 55.850 0.000 . 299 91 91 CYS CB C 33.277 0.000 . 300 91 91 CYS N N 114.977 0.000 . 301 92 92 VAL H H 9.230 0.000 . 302 92 92 VAL CA C 61.945 0.000 . 303 92 92 VAL CB C 35.555 0.000 . 304 92 92 VAL N N 116.102 0.000 . 305 93 93 ARG H H 8.651 0.000 . 306 93 93 ARG CA C 54.979 0.000 . 307 93 93 ARG CB C 31.603 0.000 . 308 93 93 ARG N N 125.476 0.000 . 309 94 94 LEU H H 9.632 0.000 . 310 94 94 LEU CA C 53.104 0.000 . 311 94 94 LEU CB C 42.521 0.000 . 312 94 94 LEU N N 127.351 0.000 . 313 95 95 LEU H H 8.125 0.000 . 314 95 95 LEU CA C 54.424 0.000 . 315 95 95 LEU CB C 42.186 0.000 . 316 95 95 LEU N N 122.289 0.000 . 317 96 96 SER H H 8.847 0.000 . 318 96 96 SER N N 116.195 0.000 . 319 97 97 ASN CA C 56.319 0.000 . 320 97 97 ASN CB C 37.363 0.000 . 321 98 98 ALA H H 7.361 0.000 . 322 98 98 ALA CA C 54.979 0.000 . 323 98 98 ALA CB C 19.211 0.000 . 324 98 98 ALA N N 124.820 0.000 . 325 99 99 ILE H H 8.290 0.000 . 326 99 99 ILE CA C 66.634 0.000 . 327 99 99 ILE CB C 38.301 0.000 . 328 99 99 ILE N N 119.195 0.000 . 329 100 100 SER H H 7.775 0.000 . 330 100 100 SER CA C 62.064 0.000 . 331 100 100 SER CB C 63.017 0.000 . 332 100 100 SER N N 111.508 0.000 . 333 101 101 ARG H H 7.465 0.000 . 334 101 101 ARG CA C 58.328 0.000 . 335 101 101 ARG CB C 31.134 0.000 . 336 101 101 ARG N N 118.727 0.000 . 337 102 102 LEU H H 8.328 0.000 . 338 102 102 LEU CA C 55.917 0.000 . 339 102 102 LEU CB C 44.262 0.000 . 340 102 102 LEU N N 115.727 0.000 . 341 103 103 LYS H H 8.156 0.000 . 342 103 103 LYS CA C 58.261 0.000 . 343 103 103 LYS CB C 32.072 0.000 . 344 103 103 LYS N N 123.508 0.000 . 345 104 104 ASP H H 9.306 0.000 . 346 104 104 ASP CA C 57.055 0.000 . 347 104 104 ASP CB C 39.239 0.000 . 348 104 104 ASP N N 115.070 0.000 . 349 105 105 THR H H 7.507 0.000 . 350 105 105 THR CA C 61.878 0.000 . 351 105 105 THR CB C 70.720 0.000 . 352 105 105 THR N N 129.039 0.000 . 353 106 106 GLY H H 8.943 0.000 . 354 106 106 GLY CA C 44.262 0.000 . 355 106 106 GLY N N 112.727 0.000 . 356 107 107 TYR H H 8.266 0.000 . 357 107 107 TYR CA C 60.003 0.000 . 358 107 107 TYR CB C 38.167 0.000 . 359 107 107 TYR N N 117.602 0.000 . 360 108 108 GLN H H 9.453 0.000 . 361 108 108 GLN CA C 53.974 0.000 . 362 108 108 GLN CB C 30.598 0.000 . 363 108 108 GLN N N 121.914 0.000 . 364 109 109 ARG H H 8.674 0.000 . 365 109 109 ARG CA C 55.381 0.000 . 366 109 109 ARG CB C 31.067 0.000 . 367 109 109 ARG N N 122.664 0.000 . 368 110 110 LEU H H 9.268 0.000 . 369 110 110 LEU CA C 53.506 0.000 . 370 110 110 LEU CB C 44.731 0.000 . 371 110 110 LEU N N 126.320 0.000 . 372 111 111 ASP H H 8.568 0.000 . 373 111 111 ASP CA C 55.582 0.000 . 374 111 111 ASP CB C 41.114 0.000 . 375 111 111 ASP N N 122.570 0.000 . 376 112 112 LEU H H 8.035 0.002 . 377 112 112 LEU CA C 55.381 0.000 . 378 112 112 LEU CB C 42.789 0.000 . 379 112 112 LEU N N 120.883 0.000 . 380 113 113 CYS H H 9.692 0.000 . 381 113 113 CYS CA C 58.244 0.000 . 382 113 113 CYS CB C 31.670 0.000 . 383 113 113 CYS N N 118.258 0.000 . 384 114 114 LYS H H 8.478 0.000 . 385 114 114 LYS CA C 57.591 0.000 . 386 114 114 LYS CB C 34.684 0.000 . 387 114 114 LYS N N 120.414 0.000 . 388 115 115 LEU H H 8.936 0.000 . 389 115 115 LEU CA C 58.462 0.000 . 390 115 115 LEU CB C 42.119 0.000 . 391 115 115 LEU N N 123.789 0.000 . 392 116 116 ASN H H 7.473 0.000 . 393 116 116 ASN N N 114.508 0.000 . 394 117 117 PRO CA C 65.495 0.000 . 395 117 117 PRO CB C 32.206 0.000 . 396 118 118 SER H H 7.860 0.000 . 397 118 118 SER CA C 58.596 0.000 . 398 118 118 SER CB C 63.687 0.000 . 399 118 118 SER N N 108.883 0.000 . 400 119 119 ASP H H 7.827 0.000 . 401 119 119 ASP CA C 55.716 0.000 . 402 119 119 ASP CB C 40.913 0.000 . 403 119 119 ASP N N 124.258 0.000 . 404 120 120 THR H H 8.478 0.000 . 405 120 120 THR CA C 63.151 0.000 . 406 120 120 THR CB C 69.648 0.000 . 407 120 120 THR N N 112.633 0.000 . 408 121 121 ASP H H 8.029 0.000 . 409 121 121 ASP CA C 55.113 0.000 . 410 121 121 ASP CB C 41.583 0.000 . 411 121 121 ASP N N 122.851 0.000 . 412 122 122 ALA H H 8.369 0.000 . 413 122 122 ALA CA C 52.568 0.000 . 414 122 122 ALA CB C 19.747 0.000 . 415 122 122 ALA N N 125.851 0.000 . 416 123 123 VAL H H 8.027 0.000 . 417 123 123 VAL CA C 61.409 0.000 . 418 123 123 VAL CB C 34.617 0.000 . 419 123 123 VAL N N 117.039 0.000 . 420 124 124 ARG H H 7.930 0.000 . 421 124 124 ARG CA C 55.850 0.000 . 422 124 124 ARG CB C 34.751 0.000 . 423 124 124 ARG N N 123.414 0.000 . 424 125 125 GLY H H 8.290 0.000 . 425 125 125 GLY CA C 45.535 0.000 . 426 125 125 GLY N N 108.039 0.000 . 427 126 126 GLN H H 8.401 0.000 . 428 126 126 GLN CA C 54.845 0.000 . 429 126 126 GLN CB C 34.818 0.000 . 430 126 126 GLN N N 114.695 0.000 . 431 127 127 ILE H H 9.266 0.000 . 432 127 127 ILE CA C 51.798 7.603 . 433 127 127 ILE N N 117.977 0.000 . 434 128 128 VAL H H 8.704 0.000 . 435 128 128 VAL CA C 61.677 0.000 . 436 128 128 VAL CB C 32.742 0.000 . 437 128 128 VAL N N 125.851 0.000 . 438 129 129 VAL H H 8.705 0.000 . 439 129 129 VAL CA C 57.993 0.000 . 440 129 129 VAL CB C 36.961 0.000 . 441 129 129 VAL N N 118.070 0.000 . 442 130 130 SER H H 8.819 0.000 . 443 130 130 SER CA C 57.122 0.000 . 444 130 130 SER CB C 66.634 0.000 . 445 130 130 SER N N 113.289 0.000 . 446 131 131 LEU H H 9.696 0.000 . 447 131 131 LEU CA C 55.247 0.000 . 448 131 131 LEU CB C 45.200 0.000 . 449 131 131 LEU N N 125.195 0.000 . 450 132 132 GLN H H 9.052 0.000 . 451 132 132 GLN CA C 54.041 0.000 . 452 132 132 GLN CB C 33.746 0.000 . 453 132 132 GLN N N 125.383 0.000 . 454 133 133 THR H H 10.627 0.000 . 455 133 133 THR CA C 65.495 0.000 . 456 133 133 THR CB C 68.509 0.000 . 457 133 133 THR N N 126.320 0.000 . 458 134 134 ARG H H 8.253 0.000 . 459 134 134 ARG CA C 54.242 0.000 . 460 134 134 ARG CB C 31.737 0.000 . 461 134 134 ARG N N 126.226 0.000 . stop_ save_