data_50142 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Nb-SUMO1 ; _BMRB_accession_number 50142 _BMRB_flat_file_name bmr50142.str _Entry_type original _Submission_date 2019-12-30 _Accession_date 2019-12-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone Chemical shift assignment of SUMO1 from Nicotiana benthamiana' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chatterjee 'Kiran Sankar' . . 2 Das Ranabir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 86 "13C chemical shifts" 251 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-03 update BMRB 'update entry citation' 2020-08-14 original author 'original release' stop_ _Original_release_date 2020-01-02 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Stability of Begomoviral pathogenicity determinant betaC1 is modulated by mutually antagonistic SUMOylation and SIM interactions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32867776 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nair Ashwin . . 2 Chatterjee 'Kiran Sankar' S. . 3 Jha Vikram . . 4 Das Ranabir . . 5 Shivaprasad P V. . stop_ _Journal_abbreviation 'BMC Biol.' _Journal_name_full 'BMC biology' _Journal_volume 18 _Journal_issue 1 _Journal_ISSN 1741-7007 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 110 _Page_last 110 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Nb-SUMO1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Nb-SUMO1 monomer' $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 Nb-SUMO1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; MHHHHHHLEVLFQGPLGSML QTEEDKKPSGDQAAHINLKV KGQDGNEVFFRIKRSTQLKK LMNAYCDRQSVDFNSIAFLF DGRRLRAEQTPDELEMEDGD EIDAMLHQTGGSTV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -17 MET 2 -16 HIS 3 -15 HIS 4 -14 HIS 5 -13 HIS 6 -12 HIS 7 -11 HIS 8 -10 LEU 9 -9 GLU 10 -8 VAL 11 -7 LEU 12 -6 PHE 13 -5 GLN 14 -4 GLY 15 -3 PRO 16 -2 LEU 17 -1 GLY 18 0 SER 19 1 MET 20 2 LEU 21 3 GLN 22 4 THR 23 5 GLU 24 6 GLU 25 7 ASP 26 8 LYS 27 9 LYS 28 10 PRO 29 11 SER 30 12 GLY 31 13 ASP 32 14 GLN 33 15 ALA 34 16 ALA 35 17 HIS 36 18 ILE 37 19 ASN 38 20 LEU 39 21 LYS 40 22 VAL 41 23 LYS 42 24 GLY 43 25 GLN 44 26 ASP 45 27 GLY 46 28 ASN 47 29 GLU 48 30 VAL 49 31 PHE 50 32 PHE 51 33 ARG 52 34 ILE 53 35 LYS 54 36 ARG 55 37 SER 56 38 THR 57 39 GLN 58 40 LEU 59 41 LYS 60 42 LYS 61 43 LEU 62 44 MET 63 45 ASN 64 46 ALA 65 47 TYR 66 48 CYS 67 49 ASP 68 50 ARG 69 51 GLN 70 52 SER 71 53 VAL 72 54 ASP 73 55 PHE 74 56 ASN 75 57 SER 76 58 ILE 77 59 ALA 78 60 PHE 79 61 LEU 80 62 PHE 81 63 ASP 82 64 GLY 83 65 ARG 84 66 ARG 85 67 LEU 86 68 ARG 87 69 ALA 88 70 GLU 89 71 GLN 90 72 THR 91 73 PRO 92 74 ASP 93 75 GLU 94 76 LEU 95 77 GLU 96 78 MET 97 79 GLU 98 80 ASP 99 81 GLY 100 82 ASP 101 83 GLU 102 84 ILE 103 85 ASP 104 86 ALA 105 87 MET 106 88 LEU 107 89 HIS 108 90 GLN 109 91 THR 110 92 GLY 111 93 GLY 112 94 SER 113 95 THR 114 96 VAL 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 . 4100 Eukaryota Viridiplantae Nicotiana benthamiana 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' plasmid pET-22b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 1.1 mM 1 1.2 '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' collection 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _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_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _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 'Sample was made in PBS, pH 7.4.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.162 . M pH 7.4 . 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 water C 13 protons ppm 4.773 na indirect . . . 0.25 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 na indirect . . . 0.10 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_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' 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 'Nb-SUMO1 monomer' _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 19 MET C C 176.014 0.20 1 2 1 19 MET CA C 55.690 0.20 1 3 1 19 MET CB C 32.800 0.20 1 4 2 20 LEU H H 8.187 0.02 1 5 2 20 LEU CA C 55.225 0.20 1 6 2 20 LEU CB C 42.390 0.20 1 7 2 20 LEU N N 122.923 0.20 1 8 3 21 GLN H H 8.378 0.02 1 9 3 21 GLN C C 176.066 0.20 1 10 3 21 GLN CA C 55.874 0.20 1 11 3 21 GLN CB C 29.589 0.20 1 12 3 21 GLN N N 121.561 0.20 1 13 4 22 THR H H 8.270 0.02 1 14 4 22 THR C C 174.719 0.20 1 15 4 22 THR CA C 61.799 0.20 1 16 4 22 THR CB C 70.080 0.20 1 17 4 22 THR N N 115.206 0.20 1 18 5 23 GLU H H 8.486 0.02 1 19 5 23 GLU C C 176.875 0.20 1 20 5 23 GLU CA C 56.863 0.20 1 21 5 23 GLU CB C 30.188 0.20 1 22 5 23 GLU N N 122.529 0.20 1 23 6 24 GLU H H 8.424 0.02 1 24 6 24 GLU C C 175.790 0.20 1 25 6 24 GLU CA C 62.380 0.20 1 26 6 24 GLU CB C 32.581 0.20 1 27 6 24 GLU N N 121.541 0.20 1 28 7 25 ASP H H 8.218 0.02 1 29 7 25 ASP C C 176.135 0.20 1 30 7 25 ASP CA C 54.620 0.20 1 31 7 25 ASP CB C 40.948 0.20 1 32 7 25 ASP N N 125.420 0.20 1 33 8 26 LYS H H 8.023 0.02 1 34 8 26 LYS C C 175.541 0.20 1 35 8 26 LYS CA C 55.456 0.20 1 36 8 26 LYS CB C 30.019 0.20 1 37 8 26 LYS N N 120.940 0.20 1 38 9 27 LYS H H 7.836 0.02 1 39 9 27 LYS CA C 54.300 0.20 1 40 9 27 LYS N N 109.905 0.20 1 41 10 28 PRO C C 178.788 0.20 1 42 10 28 PRO CA C 65.696 0.20 1 43 10 28 PRO CB C 32.631 0.20 1 44 11 29 SER H H 7.912 0.02 1 45 11 29 SER CA C 57.281 0.20 1 46 11 29 SER CB C 63.800 0.20 1 47 11 29 SER N N 114.400 0.20 1 48 12 30 GLY H H 7.634 0.02 1 49 12 30 GLY CA C 45.200 0.20 1 50 12 30 GLY N N 115.911 0.20 1 51 13 31 ASP H H 8.299 0.02 1 52 13 31 ASP C C 175.306 0.20 1 53 13 31 ASP CA C 54.539 0.20 1 54 13 31 ASP CB C 40.900 0.20 1 55 13 31 ASP N N 120.750 0.20 1 56 14 32 GLN H H 8.752 0.02 1 57 14 32 GLN C C 176.364 0.20 1 58 14 32 GLN CA C 56.095 0.20 1 59 14 32 GLN CB C 32.789 0.20 1 60 14 32 GLN N N 124.025 0.20 1 61 15 33 ALA H H 8.211 0.02 1 62 15 33 ALA C C 177.316 0.20 1 63 15 33 ALA CA C 56.352 0.20 1 64 15 33 ALA CB C 28.999 0.20 1 65 15 33 ALA N N 123.457 0.20 1 66 16 34 ALA H H 8.240 0.02 1 67 16 34 ALA C C 177.311 0.20 1 68 16 34 ALA CA C 52.653 0.20 1 69 16 34 ALA CB C 19.436 0.20 1 70 16 34 ALA N N 123.542 0.20 1 71 17 35 HIS H H 8.227 0.02 1 72 17 35 HIS C C 174.324 0.20 1 73 17 35 HIS CA C 56.409 0.20 1 74 17 35 HIS CB C 32.698 0.20 1 75 17 35 HIS N N 118.034 0.20 1 76 18 36 ILE H H 9.265 0.02 1 77 18 36 ILE C C 172.181 0.20 1 78 18 36 ILE CA C 59.483 0.20 1 79 18 36 ILE CB C 42.302 0.20 1 80 18 36 ILE N N 117.867 0.20 1 81 19 37 ASN H H 8.786 0.02 1 82 19 37 ASN C C 174.629 0.20 1 83 19 37 ASN CA C 52.130 0.20 1 84 19 37 ASN CB C 39.920 0.20 1 85 19 37 ASN N N 123.434 0.20 1 86 20 38 LEU H H 9.114 0.02 1 87 20 38 LEU C C 174.890 0.20 1 88 20 38 LEU CA C 53.139 0.20 1 89 20 38 LEU CB C 47.220 0.20 1 90 20 38 LEU N N 123.636 0.20 1 91 21 39 LYS H H 8.341 0.02 1 92 21 39 LYS C C 174.793 0.20 1 93 21 39 LYS CA C 54.299 0.20 1 94 21 39 LYS CB C 35.487 0.20 1 95 21 39 LYS N N 121.191 0.20 1 96 22 40 VAL H H 9.217 0.02 1 97 22 40 VAL C C 175.014 0.20 1 98 22 40 VAL CA C 60.650 0.20 1 99 22 40 VAL CB C 32.752 0.20 1 100 22 40 VAL N N 124.784 0.20 1 101 23 41 LYS H H 9.160 0.02 1 102 23 41 LYS C C 176.388 0.20 1 103 23 41 LYS CA C 54.743 0.20 1 104 23 41 LYS CB C 34.452 0.20 1 105 23 41 LYS N N 128.113 0.20 1 106 24 42 GLY H H 8.626 0.02 1 107 24 42 GLY CA C 44.350 0.20 1 108 24 42 GLY N N 113.024 0.20 1 109 25 43 GLN C C 176.234 0.20 1 110 25 43 GLN CA C 58.088 0.20 1 111 25 43 GLN CB C 28.994 0.20 1 112 26 44 ASP H H 8.377 0.02 1 113 26 44 ASP C C 176.733 0.20 1 114 26 44 ASP CA C 53.587 0.20 1 115 26 44 ASP CB C 40.108 0.20 1 116 26 44 ASP N N 117.358 0.20 1 117 27 45 GLY H H 8.057 0.02 1 118 27 45 GLY C C 174.170 0.20 1 119 27 45 GLY CA C 45.227 0.20 1 120 27 45 GLY N N 107.505 0.20 1 121 28 46 ASN H H 7.976 0.02 1 122 28 46 ASN C C 174.681 0.20 1 123 28 46 ASN CA C 53.894 0.20 1 124 28 46 ASN CB C 39.112 0.20 1 125 28 46 ASN N N 119.321 0.20 1 126 29 47 GLU H H 8.658 0.02 1 127 29 47 GLU C C 175.320 0.20 1 128 29 47 GLU CA C 55.074 0.20 1 129 29 47 GLU CB C 32.681 0.20 1 130 29 47 GLU N N 122.581 0.20 1 131 30 48 VAL H H 8.763 0.02 1 132 30 48 VAL C C 173.521 0.20 1 133 30 48 VAL CA C 61.060 0.20 1 134 30 48 VAL CB C 35.033 0.20 1 135 30 48 VAL N N 122.379 0.20 1 136 31 49 PHE H H 8.560 0.02 1 137 31 49 PHE C C 175.322 0.20 1 138 31 49 PHE CA C 57.465 0.20 1 139 31 49 PHE CB C 41.153 0.20 1 140 31 49 PHE N N 124.938 0.20 1 141 32 50 PHE H H 9.222 0.02 1 142 32 50 PHE C C 173.857 0.20 1 143 32 50 PHE CA C 57.256 0.20 1 144 32 50 PHE CB C 44.593 0.20 1 145 32 50 PHE N N 119.036 0.20 1 146 33 51 ARG H H 8.693 0.02 1 147 33 51 ARG C C 175.654 0.20 1 148 33 51 ARG CA C 55.413 0.20 1 149 33 51 ARG CB C 31.875 0.20 1 150 33 51 ARG N N 124.007 0.20 1 151 34 52 ILE H H 8.885 0.02 1 152 34 52 ILE C C 174.114 0.20 1 153 34 52 ILE CA C 58.906 0.20 1 154 34 52 ILE CB C 42.842 0.20 1 155 34 52 ILE N N 121.893 0.20 1 156 35 53 LYS H H 8.480 0.02 1 157 35 53 LYS CA C 57.304 0.20 1 158 35 53 LYS CB C 32.436 0.20 1 159 35 53 LYS N N 123.760 0.20 1 160 36 54 ARG C C 174.762 0.20 1 161 36 54 ARG CA C 59.929 0.20 1 162 36 54 ARG CB C 30.092 0.20 1 163 37 55 SER H H 7.175 0.02 1 164 37 55 SER C C 174.472 0.20 1 165 37 55 SER CA C 56.603 0.20 1 166 37 55 SER CB C 64.104 0.20 1 167 37 55 SER N N 105.286 0.20 1 168 38 56 THR H H 7.513 0.02 1 169 38 56 THR C C 172.327 0.20 1 170 38 56 THR CA C 62.966 0.20 1 171 38 56 THR CB C 69.854 0.20 1 172 38 56 THR N N 122.254 0.20 1 173 39 57 GLN H H 8.164 0.02 1 174 39 57 GLN C C 178.097 0.20 1 175 39 57 GLN CA C 56.869 0.20 1 176 39 57 GLN CB C 28.223 0.20 1 177 39 57 GLN N N 121.597 0.20 1 178 40 58 LEU H H 9.089 0.02 1 179 40 58 LEU C C 177.506 0.20 1 180 40 58 LEU CA C 57.312 0.20 1 181 40 58 LEU CB C 41.911 0.20 1 182 40 58 LEU N N 122.512 0.20 1 183 41 59 LYS H H 8.802 0.02 1 184 41 59 LYS C C 176.716 0.20 1 185 41 59 LYS CA C 60.074 0.20 1 186 41 59 LYS CB C 33.148 0.20 1 187 41 59 LYS N N 121.130 0.20 1 188 42 60 LYS H H 7.717 0.02 1 189 42 60 LYS C C 179.251 0.20 1 190 42 60 LYS CA C 59.687 0.20 1 191 42 60 LYS CB C 32.326 0.20 1 192 42 60 LYS N N 116.275 0.20 1 193 43 61 LEU H H 6.929 0.02 1 194 43 61 LEU C C 177.057 0.20 1 195 43 61 LEU CA C 58.007 0.20 1 196 43 61 LEU CB C 42.195 0.20 1 197 43 61 LEU N N 121.473 0.20 1 198 44 62 MET H H 8.363 0.02 1 199 44 62 MET C C 178.127 0.20 1 200 44 62 MET CA C 59.159 0.20 1 201 44 62 MET CB C 32.485 0.20 1 202 44 62 MET N N 118.937 0.20 1 203 45 63 ASN H H 8.647 0.02 1 204 45 63 ASN C C 176.969 0.20 1 205 45 63 ASN CA C 56.551 0.20 1 206 45 63 ASN CB C 38.282 0.20 1 207 45 63 ASN N N 117.251 0.20 1 208 46 64 ALA H H 7.566 0.02 1 209 46 64 ALA CA C 55.349 0.20 1 210 46 64 ALA CB C 18.653 0.20 1 211 46 64 ALA N N 121.896 0.20 1 212 47 65 TYR H H 8.655 0.02 1 213 47 65 TYR C C 176.854 0.20 1 214 47 65 TYR CA C 63.268 0.20 1 215 47 65 TYR CB C 38.266 0.20 1 216 47 65 TYR N N 119.580 0.20 1 217 48 66 CYS H H 8.386 0.02 1 218 48 66 CYS C C 177.169 0.20 1 219 48 66 CYS CA C 64.839 0.20 1 220 48 66 CYS CB C 26.254 0.20 1 221 48 66 CYS N N 117.605 0.20 1 222 49 67 ASP H H 8.462 0.02 1 223 49 67 ASP C C 179.110 0.20 1 224 49 67 ASP CA C 57.165 0.20 1 225 49 67 ASP CB C 40.700 0.20 1 226 49 67 ASP N N 119.197 0.20 1 227 50 68 ARG H H 7.982 0.02 1 228 50 68 ARG CA C 58.557 0.20 1 229 50 68 ARG CB C 29.941 0.20 1 230 50 68 ARG N N 119.955 0.20 1 231 51 69 GLN H H 8.480 0.02 1 232 51 69 GLN N N 123.760 0.20 1 233 52 70 SER H H 8.324 0.02 1 234 52 70 SER C C 173.905 0.20 1 235 52 70 SER CA C 58.621 0.20 1 236 52 70 SER CB C 61.402 0.20 1 237 52 70 SER N N 109.282 0.20 1 238 53 71 VAL H H 7.986 0.02 1 239 53 71 VAL C C 174.680 0.20 1 240 53 71 VAL CA C 58.786 0.20 1 241 53 71 VAL CB C 35.144 0.20 1 242 53 71 VAL N N 114.143 0.20 1 243 54 72 ASP H H 8.336 0.02 1 244 54 72 ASP C C 177.399 0.20 1 245 54 72 ASP CA C 54.137 0.20 1 246 54 72 ASP CB C 42.305 0.20 1 247 54 72 ASP N N 122.746 0.20 1 248 55 73 PHE H H 9.031 0.02 1 249 55 73 PHE C C 176.552 0.20 1 250 55 73 PHE CA C 61.414 0.20 1 251 55 73 PHE CB C 40.070 0.20 1 252 55 73 PHE N N 127.964 0.20 1 253 56 74 ASN H H 8.550 0.02 1 254 56 74 ASN C C 176.070 0.20 1 255 56 74 ASN CA C 54.569 0.20 1 256 56 74 ASN CB C 38.277 0.20 1 257 56 74 ASN N N 112.846 0.20 1 258 57 75 SER H H 8.142 0.02 1 259 57 75 SER C C 172.266 0.20 1 260 57 75 SER CA C 59.105 0.20 1 261 57 75 SER CB C 64.872 0.20 1 262 57 75 SER N N 114.293 0.20 1 263 58 76 ILE H H 6.997 0.02 1 264 58 76 ILE C C 173.342 0.20 1 265 58 76 ILE CA C 58.047 0.20 1 266 58 76 ILE CB C 40.308 0.20 1 267 58 76 ILE N N 120.194 0.20 1 268 59 77 ALA H H 8.686 0.02 1 269 59 77 ALA C C 174.415 0.20 1 270 59 77 ALA CA C 50.248 0.20 1 271 59 77 ALA CB C 21.072 0.20 1 272 59 77 ALA N N 128.515 0.20 1 273 60 78 PHE H H 8.782 0.02 1 274 60 78 PHE C C 174.440 0.20 1 275 60 78 PHE CA C 56.527 0.20 1 276 60 78 PHE CB C 40.482 0.20 1 277 60 78 PHE N N 120.013 0.20 1 278 61 79 LEU H H 9.507 0.02 1 279 61 79 LEU C C 175.607 0.20 1 280 61 79 LEU CA C 53.911 0.20 1 281 61 79 LEU CB C 45.744 0.20 1 282 61 79 LEU N N 124.598 0.20 1 283 62 80 PHE H H 9.006 0.02 1 284 62 80 PHE C C 175.014 0.20 1 285 62 80 PHE CA C 55.937 0.20 1 286 62 80 PHE CB C 43.110 0.20 1 287 62 80 PHE N N 120.760 0.20 1 288 63 81 ASP H H 9.286 0.02 1 289 63 81 ASP C C 175.988 0.20 1 290 63 81 ASP CA C 54.667 0.20 1 291 63 81 ASP CB C 39.484 0.20 1 292 63 81 ASP N N 131.048 0.20 1 293 64 82 GLY H H 8.588 0.02 1 294 64 82 GLY C C 173.797 0.20 1 295 64 82 GLY CA C 45.417 0.20 1 296 64 82 GLY N N 102.146 0.20 1 297 65 83 ARG H H 7.921 0.02 1 298 65 83 ARG C C 176.563 0.20 1 299 65 83 ARG CA C 54.475 0.20 1 300 65 83 ARG CB C 32.259 0.20 1 301 65 83 ARG N N 121.072 0.20 1 302 66 84 ARG H H 8.752 0.02 1 303 66 84 ARG C C 176.768 0.20 1 304 66 84 ARG CA C 56.704 0.20 1 305 66 84 ARG CB C 30.002 0.20 1 306 66 84 ARG N N 123.549 0.20 1 307 67 85 LEU H H 9.141 0.02 1 308 67 85 LEU CA C 54.397 0.20 1 309 67 85 LEU CB C 43.866 0.20 1 310 67 85 LEU N N 128.010 0.20 1 311 68 86 ARG H H 8.470 0.02 1 312 68 86 ARG C C 176.456 0.20 1 313 68 86 ARG CA C 57.181 0.20 1 314 68 86 ARG CB C 30.239 0.20 1 315 68 86 ARG N N 120.123 0.20 1 316 69 87 ALA H H 8.299 0.02 1 317 69 87 ALA C C 177.118 0.20 1 318 69 87 ALA CA C 54.535 0.20 1 319 69 87 ALA CB C 19.202 0.20 1 320 69 87 ALA N N 120.750 0.20 1 321 70 88 GLU H H 8.626 0.02 1 322 70 88 GLU C C 177.120 0.20 1 323 70 88 GLU CA C 57.256 0.20 1 324 70 88 GLU CB C 28.635 0.20 1 325 70 88 GLU N N 111.261 0.20 1 326 71 89 GLN H H 7.499 0.02 1 327 71 89 GLN C C 174.884 0.20 1 328 71 89 GLN CA C 56.302 0.20 1 329 71 89 GLN CB C 31.054 0.20 1 330 71 89 GLN N N 118.614 0.20 1 331 72 90 THR H H 7.428 0.02 1 332 72 90 THR CA C 57.743 0.20 1 333 72 90 THR CB C 69.967 0.20 1 334 72 90 THR N N 108.557 0.20 1 335 73 91 PRO C C 178.757 0.20 1 336 73 91 PRO CA C 65.692 0.20 1 337 73 91 PRO CB C 32.412 0.20 1 338 74 92 ASP H H 7.906 0.02 1 339 74 92 ASP C C 179.907 0.20 1 340 74 92 ASP CA C 57.151 0.20 1 341 74 92 ASP CB C 40.839 0.20 1 342 74 92 ASP N N 114.875 0.20 1 343 75 93 GLU H H 8.035 0.02 1 344 75 93 GLU C C 178.203 0.20 1 345 75 93 GLU CA C 58.856 0.20 1 346 75 93 GLU CB C 29.920 0.20 1 347 75 93 GLU N N 122.255 0.20 1 348 76 94 LEU H H 7.280 0.02 1 349 76 94 LEU C C 174.838 0.20 1 350 76 94 LEU CA C 54.246 0.20 1 351 76 94 LEU CB C 43.200 0.20 1 352 76 94 LEU N N 117.829 0.20 1 353 77 95 GLU H H 7.823 0.02 1 354 77 95 GLU C C 176.185 0.20 1 355 77 95 GLU CA C 57.117 0.20 1 356 77 95 GLU CB C 26.676 0.20 1 357 77 95 GLU N N 115.555 0.20 1 358 78 96 MET H H 7.634 0.02 1 359 78 96 MET C C 175.247 0.20 1 360 78 96 MET CA C 57.150 0.20 1 361 78 96 MET CB C 35.213 0.20 1 362 78 96 MET N N 115.911 0.20 1 363 79 97 GLU H H 9.440 0.02 1 364 79 97 GLU C C 174.889 0.20 1 365 79 97 GLU CA C 53.963 0.20 1 366 79 97 GLU CB C 33.371 0.20 1 367 79 97 GLU N N 121.872 0.20 1 368 80 98 ASP H H 8.627 0.02 1 369 80 98 ASP C C 178.057 0.20 1 370 80 98 ASP CA C 56.750 0.20 1 371 80 98 ASP CB C 42.032 0.20 1 372 80 98 ASP N N 119.407 0.20 1 373 81 99 GLY H H 9.545 0.02 1 374 81 99 GLY C C 174.497 0.20 1 375 81 99 GLY CA C 45.037 0.20 1 376 81 99 GLY N N 114.138 0.20 1 377 82 100 ASP H H 8.135 0.02 1 378 82 100 ASP C C 173.992 0.20 1 379 82 100 ASP CA C 56.046 0.20 1 380 82 100 ASP CB C 41.888 0.20 1 381 82 100 ASP N N 122.204 0.20 1 382 83 101 GLU H H 8.324 0.02 1 383 83 101 GLU C C 175.100 0.20 1 384 83 101 GLU CA C 54.299 0.20 1 385 83 101 GLU CB C 33.242 0.20 1 386 83 101 GLU N N 116.283 0.20 1 387 84 102 ILE H H 9.205 0.02 1 388 84 102 ILE C C 174.639 0.20 1 389 84 102 ILE CA C 59.517 0.20 1 390 84 102 ILE CB C 41.719 0.20 1 391 84 102 ILE N N 124.708 0.20 1 392 85 103 ASP H H 9.212 0.02 1 393 85 103 ASP C C 174.469 0.20 1 394 85 103 ASP CA C 54.119 0.20 1 395 85 103 ASP CB C 43.297 0.20 1 396 85 103 ASP N N 126.775 0.20 1 397 86 104 ALA H H 8.385 0.02 1 398 86 104 ALA C C 176.396 0.20 1 399 86 104 ALA CA C 50.126 0.20 1 400 86 104 ALA CB C 20.115 0.20 1 401 86 104 ALA N N 125.955 0.20 1 402 87 105 MET H H 8.747 0.02 1 403 87 105 MET C C 174.561 0.20 1 404 87 105 MET CA C 53.626 0.20 1 405 87 105 MET CB C 34.678 0.20 1 406 87 105 MET N N 122.494 0.20 1 407 88 106 LEU H H 8.415 0.02 1 408 88 106 LEU C C 177.289 0.20 1 409 88 106 LEU CA C 55.351 0.20 1 410 88 106 LEU CB C 42.157 0.20 1 411 88 106 LEU N N 125.056 0.20 1 412 89 107 HIS H H 8.367 0.02 1 413 89 107 HIS C C 177.097 0.20 1 414 89 107 HIS CA C 56.600 0.20 1 415 89 107 HIS CB C 30.700 0.20 1 416 89 107 HIS N N 123.233 0.20 1 417 90 108 GLN H H 8.114 0.02 1 418 90 108 GLN C C 175.541 0.20 1 419 90 108 GLN CA C 55.000 0.20 1 420 90 108 GLN CB C 30.019 0.20 1 421 90 108 GLN N N 120.083 0.20 1 422 91 109 THR H H 7.836 0.02 1 423 91 109 THR N N 109.905 0.20 1 stop_ save_