data_30583 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Endoplasmic reticulum protein 29 (ERp29) C-terminal domain: Structure Determination from Backbone Amide Pseudocontact Shifts Generated by Double-histidine Cobalt Tags ; _BMRB_accession_number 30583 _BMRB_flat_file_name bmr30583.str _Entry_type original _Submission_date 2019-03-06 _Accession_date 2019-03-06 _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 Bahramzadeh A. . . 2 Huber T. . . 3 Otting G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 103 "13C chemical shifts" 297 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-18 original BMRB . stop_ _Original_release_date 2019-07-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 3D protein structure determination using pseudocontact shifts of backbone amide protons generated by double-histidine Co2+-binding motifs at multiple sites. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31282649 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bahramzadeh A. . . 2 Huber T. . . 3 Otting G. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume . _Journal_issue . _Journal_ASTM BICHAW _Journal_ISSN 0006-2960 _Journal_CSD 0033 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Endoplasmic reticulum resident protein 29' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11787.470 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; PGCLPAYDALAGQFIEASSR EARQAILKQGQDGLSGVKET DKKWASQYLKIMGKILDQGE DFPASELARISKLIENKMSE GKKEELQRSLNILTAFRKKG AEKEEL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 155 PRO 2 156 GLY 3 157 CYS 4 158 LEU 5 159 PRO 6 160 ALA 7 161 TYR 8 162 ASP 9 163 ALA 10 164 LEU 11 165 ALA 12 166 GLY 13 167 GLN 14 168 PHE 15 169 ILE 16 170 GLU 17 171 ALA 18 172 SER 19 173 SER 20 174 ARG 21 175 GLU 22 176 ALA 23 177 ARG 24 178 GLN 25 179 ALA 26 180 ILE 27 181 LEU 28 182 LYS 29 183 GLN 30 184 GLY 31 185 GLN 32 186 ASP 33 187 GLY 34 188 LEU 35 189 SER 36 190 GLY 37 191 VAL 38 192 LYS 39 193 GLU 40 194 THR 41 195 ASP 42 196 LYS 43 197 LYS 44 198 TRP 45 199 ALA 46 200 SER 47 201 GLN 48 202 TYR 49 203 LEU 50 204 LYS 51 205 ILE 52 206 MET 53 207 GLY 54 208 LYS 55 209 ILE 56 210 LEU 57 211 ASP 58 212 GLN 59 213 GLY 60 214 GLU 61 215 ASP 62 216 PHE 63 217 PRO 64 218 ALA 65 219 SER 66 220 GLU 67 221 LEU 68 222 ALA 69 223 ARG 70 224 ILE 71 225 SER 72 226 LYS 73 227 LEU 74 228 ILE 75 229 GLU 76 230 ASN 77 231 LYS 78 232 MET 79 233 SER 80 234 GLU 81 235 GLY 82 236 LYS 83 237 LYS 84 238 GLU 85 239 GLU 86 240 LEU 87 241 GLN 88 242 ARG 89 243 SER 90 244 LEU 91 245 ASN 92 246 ILE 93 247 LEU 94 248 THR 95 249 ALA 96 250 PHE 97 251 ARG 98 252 LYS 99 253 LYS 100 254 GLY 101 255 ALA 102 256 GLU 103 257 LYS 104 258 GLU 105 259 GLU 106 260 LEU 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 _Gene_mnemonic $entity_1 Rat 10116 Eukaryota Metazoa Rattus norvegicus Erp29 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) plasmid pETMCSI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '.258 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.258 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '.135 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.135 mM '[U-13C; U-15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '.153 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.153 mM '[U-13C; U-15N]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '.320 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.320 mM '[U-13C; U-15N]' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '.935 mM [U-13C; U-15N] ERp29-C, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.935 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name GPS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Thomas Huber' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _Field_strength 800 _Details 'TCI Cryoprobe' 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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_5 save_ save_3D_HNCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_5 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_5 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_5 save_ save_3D_HN(COCA)CB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 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' 50 . mM 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACO' '3D HNCA' '3D HNCACB' '3D HN(COCA)CB' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 156 2 GLY H H 8.236 0.001 . 2 156 2 GLY C C 172.490 0 . 3 156 2 GLY CA C 44.820 0 . 4 156 2 GLY N N 111.696 0.024 . 5 157 3 CYS H H 7.946 0.002 . 6 157 3 CYS C C 175.090 0 . 7 157 3 CYS CA C 60.360 0 . 8 157 3 CYS CB C 28.560 0 . 9 157 3 CYS N N 116.876 0.065 . 10 158 4 LEU H H 8.196 0.002 . 11 158 4 LEU C C 175.100 0 . 12 158 4 LEU CA C 51.590 0 . 13 158 4 LEU CB C 44.020 0 . 14 158 4 LEU N N 123.056 0.032 . 15 160 6 ALA H H 9.036 0.002 . 16 160 6 ALA C C 180.710 0 . 17 160 6 ALA CA C 54.990 0 . 18 160 6 ALA CB C 18.370 0 . 19 160 6 ALA N N 119.846 0.03 . 20 161 7 TYR H H 7.146 0.002 . 21 161 7 TYR C C 176.870 0 . 22 161 7 TYR CA C 62.440 0 . 23 161 7 TYR CB C 35.210 0 . 24 161 7 TYR N N 117.716 0.059 . 25 162 8 ASP H H 8.626 0.001 . 26 162 8 ASP C C 179.970 0 . 27 162 8 ASP CA C 58.230 0 . 28 162 8 ASP CB C 40.650 0 . 29 162 8 ASP N N 124.176 0.07 . 30 163 9 ALA H H 7.636 0.002 . 31 163 9 ALA C C 180.840 0 . 32 163 9 ALA CA C 54.910 0 . 33 163 9 ALA CB C 17.660 0 . 34 163 9 ALA N N 122.486 0.016 . 35 164 10 LEU H H 7.106 0.001 . 36 164 10 LEU C C 178.500 0 . 37 164 10 LEU CA C 58.010 0 . 38 164 10 LEU CB C 41.950 0 . 39 164 10 LEU N N 119.236 0.057 . 40 165 11 ALA H H 8.616 0.001 . 41 165 11 ALA C C 179.000 0 . 42 165 11 ALA CA C 56.010 0 . 43 165 11 ALA CB C 17.700 0 . 44 165 11 ALA N N 122.656 0.057 . 45 166 12 GLY H H 7.636 0.002 . 46 166 12 GLY C C 176.720 0 . 47 166 12 GLY CA C 47.250 0 . 48 166 12 GLY N N 103.756 0.016 . 49 167 13 GLN H H 7.746 0.001 . 50 167 13 GLN C C 178.790 0 . 51 167 13 GLN CA C 58.960 0 . 52 167 13 GLN CB C 28.730 0 . 53 167 13 GLN N N 120.966 0.033 . 54 168 14 PHE H H 9.126 0.001 . 55 168 14 PHE C C 177.360 0 . 56 168 14 PHE CA C 62.540 0 . 57 168 14 PHE CB C 40.440 0 . 58 168 14 PHE N N 121.566 0.021 . 59 169 15 ILE H H 8.516 0.002 . 60 169 15 ILE C C 177.590 0 . 61 169 15 ILE CA C 61.580 0 . 62 169 15 ILE CB C 37.580 0 . 63 169 15 ILE N N 118.566 0.02 . 64 170 16 GLU H H 7.536 0.001 . 65 170 16 GLU C C 176.620 0 . 66 170 16 GLU CA C 57.120 0 . 67 170 16 GLU CB C 30.510 0 . 68 170 16 GLU N N 119.266 0.06 . 69 171 17 ALA H H 7.286 0.001 . 70 171 17 ALA C C 177.930 0 . 71 171 17 ALA CA C 52.720 0 . 72 171 17 ALA CB C 18.890 0 . 73 171 17 ALA N N 123.796 0.017 . 74 172 18 SER H H 8.376 0.004 . 75 172 18 SER C C 174.400 0 . 76 172 18 SER CA C 58.620 0 . 77 172 18 SER CB C 64.670 0 . 78 172 18 SER N N 113.206 0.048 . 79 173 19 SER H H 7.446 0.001 . 80 173 19 SER C C 174.370 0 . 81 173 19 SER CA C 56.310 0 . 82 173 19 SER CB C 66.680 0 . 83 173 19 SER N N 114.586 0.018 . 84 174 20 ARG H H 9.016 0.003 . 85 174 20 ARG C C 178.360 0 . 86 174 20 ARG CA C 60.330 0 . 87 174 20 ARG CB C 29.550 0 . 88 174 20 ARG N N 125.356 0.048 . 89 175 21 GLU H H 9.006 0.001 . 90 175 21 GLU C C 179.690 0 . 91 175 21 GLU CA C 60.370 0 . 92 175 21 GLU CB C 28.770 0 . 93 175 21 GLU N N 119.176 0.046 . 94 176 22 ALA H H 7.946 0.001 . 95 176 22 ALA C C 181.150 0 . 96 176 22 ALA CA C 54.920 0 . 97 176 22 ALA CB C 18.880 0 . 98 176 22 ALA N N 123.896 0.043 . 99 177 23 ARG H H 7.746 0.001 . 100 177 23 ARG C C 178.590 0 . 101 177 23 ARG CA C 61.400 0 . 102 177 23 ARG CB C 30.780 0 . 103 177 23 ARG N N 118.806 0.065 . 104 178 24 GLN H H 8.896 0.001 . 105 178 24 GLN C C 178.780 0 . 106 178 24 GLN CA C 59.430 0 . 107 178 24 GLN CB C 28.500 0 . 108 178 24 GLN N N 119.706 0.058 . 109 179 25 ALA H H 7.776 0.001 . 110 179 25 ALA C C 180.630 0 . 111 179 25 ALA CA C 55.020 0 . 112 179 25 ALA CB C 17.710 0 . 113 179 25 ALA N N 123.046 0.021 . 114 180 26 ILE H H 7.776 0.004 . 115 180 26 ILE C C 177.510 0 . 116 180 26 ILE CA C 64.930 0 . 117 180 26 ILE CB C 38.510 0 . 118 180 26 ILE N N 123.026 0.03 . 119 181 27 LEU H H 8.376 0.003 . 120 181 27 LEU C C 178.690 0 . 121 181 27 LEU CA C 59.250 0 . 122 181 27 LEU CB C 41.830 0 . 123 181 27 LEU N N 123.226 0.063 . 124 182 28 LYS H H 8.006 0.001 . 125 182 28 LYS C C 178.560 0 . 126 182 28 LYS CA C 59.330 0 . 127 182 28 LYS CB C 31.950 0 . 128 182 28 LYS N N 120.056 0.011 . 129 183 29 GLN H H 7.926 0.001 . 130 183 29 GLN C C 180.660 0 . 131 183 29 GLN CA C 59.320 0 . 132 183 29 GLN CB C 28.590 0 . 133 183 29 GLN N N 119.986 0.028 . 134 184 30 GLY H H 8.716 0.001 . 135 184 30 GLY C C 176.300 0 . 136 184 30 GLY CA C 48.250 0 . 137 184 30 GLY N N 108.806 0.063 . 138 185 31 GLN H H 8.946 0.001 . 139 185 31 GLN C C 179.620 0 . 140 185 31 GLN CA C 59.290 0 . 141 185 31 GLN CB C 28.520 0 . 142 185 31 GLN N N 125.996 0.015 . 143 186 32 ASP H H 9.076 0.001 . 144 186 32 ASP C C 178.900 0 . 145 186 32 ASP CA C 57.100 0 . 146 186 32 ASP CB C 39.700 0 . 147 186 32 ASP N N 123.206 0.07 . 148 187 33 GLY H H 7.916 0.001 . 149 187 33 GLY C C 176.070 0 . 150 187 33 GLY CA C 45.920 0 . 151 187 33 GLY N N 105.736 0.01 . 152 188 34 LEU H H 7.436 0.001 . 153 188 34 LEU C C 178.900 0 . 154 188 34 LEU CA C 58.080 0 . 155 188 34 LEU CB C 42.720 0 . 156 188 34 LEU N N 123.306 0.023 . 157 189 35 SER H H 7.686 0.001 . 158 189 35 SER C C 175.620 0 . 159 189 35 SER CA C 60.530 0 . 160 189 35 SER CB C 62.750 0 . 161 189 35 SER N N 111.556 0.04 . 162 190 36 GLY H H 7.836 0.002 . 163 190 36 GLY C C 174.210 0 . 164 190 36 GLY CA C 45.000 0 . 165 190 36 GLY N N 108.766 0.044 . 166 191 37 VAL H H 7.366 0.001 . 167 191 37 VAL C C 175.880 0 . 168 191 37 VAL CA C 61.520 0 . 169 191 37 VAL CB C 32.950 0 . 170 191 37 VAL N N 122.896 0.056 . 171 192 38 LYS H H 8.846 0.001 . 172 192 38 LYS C C 178.600 0 . 173 192 38 LYS CA C 57.090 0 . 174 192 38 LYS CB C 32.980 0 . 175 192 38 LYS N N 127.456 0.011 . 176 193 39 GLU H H 8.856 0.001 . 177 193 39 GLU C C 179.220 0 . 178 193 39 GLU CA C 61.090 0 . 179 193 39 GLU CB C 29.690 0 . 180 193 39 GLU N N 123.706 0.079 . 181 194 40 THR H H 7.886 0.002 . 182 194 40 THR C C 174.930 0 . 183 194 40 THR CA C 64.060 0 . 184 194 40 THR CB C 68.870 0 . 185 194 40 THR N N 107.726 0.014 . 186 195 41 ASP H H 7.746 0.002 . 187 195 41 ASP C C 178.170 0 . 188 195 41 ASP CA C 54.920 0 . 189 195 41 ASP CB C 42.940 0 . 190 195 41 ASP N N 119.576 0.023 . 191 196 42 LYS H H 7.596 0.001 . 192 196 42 LYS C C 178.420 0 . 193 196 42 LYS CA C 61.490 0 . 194 196 42 LYS CB C 32.820 0 . 195 196 42 LYS N N 124.486 0.01 . 196 197 43 LYS H H 8.336 0.001 . 197 197 43 LYS C C 177.790 0 . 198 197 43 LYS CA C 58.530 0 . 199 197 43 LYS CB C 30.900 0 . 200 197 43 LYS N N 117.996 0.037 . 201 198 44 TRP H H 6.826 0.001 . 202 198 44 TRP C C 178.550 0 . 203 198 44 TRP CA C 58.180 0 . 204 198 44 TRP CB C 29.750 0 . 205 198 44 TRP N N 122.016 0.015 . 206 199 45 ALA H H 7.956 0.004 . 207 199 45 ALA C C 179.740 0 . 208 199 45 ALA CA C 55.970 0 . 209 199 45 ALA CB C 18.180 0 . 210 199 45 ALA N N 123.196 0.018 . 211 200 46 SER H H 8.476 0.001 . 212 200 46 SER C C 176.590 0 . 213 200 46 SER CA C 62.520 0 . 214 200 46 SER N N 110.526 0.048 . 215 201 47 GLN H H 7.606 0.001 . 216 201 47 GLN C C 179.080 0 . 217 201 47 GLN CA C 60.280 0 . 218 201 47 GLN CB C 27.650 0 . 219 201 47 GLN N N 122.416 0.046 . 220 202 48 TYR H H 7.736 0.003 . 221 202 48 TYR C C 178.430 0 . 222 202 48 TYR CA C 63.650 0 . 223 202 48 TYR CB C 38.680 0 . 224 202 48 TYR N N 117.106 0.017 . 225 203 49 LEU H H 7.376 0.001 . 226 203 49 LEU C C 180.270 0 . 227 203 49 LEU CA C 57.140 0 . 228 203 49 LEU CB C 39.700 0 . 229 203 49 LEU N N 116.496 0.041 . 230 204 50 LYS H H 8.306 0.001 . 231 204 50 LYS C C 179.520 0 . 232 204 50 LYS CA C 59.250 0 . 233 204 50 LYS CB C 32.000 0 . 234 204 50 LYS N N 122.996 0.013 . 235 205 51 ILE H H 7.896 0.001 . 236 205 51 ILE C C 177.320 0 . 237 205 51 ILE CA C 65.780 0 . 238 205 51 ILE CB C 37.470 0 . 239 205 51 ILE N N 121.426 0.041 . 240 206 52 MET H H 7.786 0.001 . 241 206 52 MET C C 177.860 0 . 242 206 52 MET CA C 60.360 0 . 243 206 52 MET CB C 33.950 0 . 244 206 52 MET N N 118.076 0.013 . 245 207 53 GLY H H 7.886 0.002 . 246 207 53 GLY C C 176.080 0 . 247 207 53 GLY CA C 47.260 0 . 248 207 53 GLY N N 104.316 0.029 . 249 208 54 LYS H H 7.826 0.002 . 250 208 54 LYS C C 179.370 0 . 251 208 54 LYS CA C 58.120 0 . 252 208 54 LYS CB C 30.860 0 . 253 208 54 LYS N N 122.056 0.024 . 254 209 55 ILE H H 8.326 0.001 . 255 209 55 ILE C C 179.670 0 . 256 209 55 ILE CA C 64.720 0 . 257 209 55 ILE CB C 38.230 0 . 258 209 55 ILE N N 122.246 0.056 . 259 210 56 LEU H H 7.796 0 . 260 210 56 LEU C C 178.440 0 . 261 210 56 LEU CA C 58.210 0 . 262 210 56 LEU CB C 41.410 0 . 263 210 56 LEU N N 120.546 0.017 . 264 211 57 ASP H H 7.806 0.001 . 265 211 57 ASP C C 177.310 0 . 266 211 57 ASP CA C 56.280 0 . 267 211 57 ASP CB C 42.680 0 . 268 211 57 ASP N N 117.656 0.038 . 269 212 58 GLN H H 8.896 0.001 . 270 212 58 GLN C C 176.920 0 . 271 212 58 GLN CA C 56.670 0 . 272 212 58 GLN CB C 30.800 0 . 273 212 58 GLN N N 117.116 0.021 . 274 213 59 GLY H H 8.046 0.002 . 275 213 59 GLY C C 174.750 0 . 276 213 59 GLY CA C 45.050 0 . 277 213 59 GLY N N 109.626 0.022 . 278 214 60 GLU H H 8.516 0.002 . 279 214 60 GLU C C 176.990 0 . 280 214 60 GLU CA C 58.330 0 . 281 214 60 GLU CB C 29.940 0 . 282 214 60 GLU N N 116.416 0.028 . 283 215 61 ASP H H 8.606 0.002 . 284 215 61 ASP C C 176.770 0 . 285 215 61 ASP CA C 54.830 0 . 286 215 61 ASP CB C 40.650 0 . 287 215 61 ASP N N 116.896 0.024 . 288 216 62 PHE H H 7.786 0.003 . 289 216 62 PHE C C 173.220 0 . 290 216 62 PHE CA C 63.700 0 . 291 216 62 PHE CB C 37.290 0 . 292 216 62 PHE N N 120.606 0.046 . 293 218 64 ALA H H 7.616 0.001 . 294 218 64 ALA C C 181.080 0 . 295 218 64 ALA CA C 55.190 0 . 296 218 64 ALA CB C 18.410 0 . 297 218 64 ALA N N 119.086 0.02 . 298 219 65 SER H H 7.996 0.001 . 299 219 65 SER C C 177.170 0 . 300 219 65 SER CA C 61.460 0 . 301 219 65 SER CB C 62.770 0 . 302 219 65 SER N N 116.766 0.049 . 303 220 66 GLU H H 8.176 0.001 . 304 220 66 GLU C C 178.310 0 . 305 220 66 GLU CA C 57.960 0 . 306 220 66 GLU CB C 29.840 0 . 307 220 66 GLU N N 126.206 0.053 . 308 221 67 LEU H H 8.386 0.001 . 309 221 67 LEU C C 180.000 0 . 310 221 67 LEU CA C 58.300 0 . 311 221 67 LEU CB C 41.950 0 . 312 221 67 LEU N N 122.046 0.013 . 313 222 68 ALA H H 7.466 0.002 . 314 222 68 ALA C C 179.720 0 . 315 222 68 ALA CA C 54.960 0 . 316 222 68 ALA CB C 17.720 0 . 317 222 68 ALA N N 122.336 0.031 . 318 223 69 ARG H H 7.856 0.003 . 319 223 69 ARG C C 179.760 0 . 320 223 69 ARG CA C 59.830 0 . 321 223 69 ARG CB C 31.610 0 . 322 223 69 ARG N N 120.226 0.107 . 323 224 70 ILE H H 8.706 0.001 . 324 224 70 ILE C C 177.890 0 . 325 224 70 ILE CA C 64.850 0 . 326 224 70 ILE CB C 37.530 0 . 327 224 70 ILE N N 119.756 0.064 . 328 225 71 SER H H 8.206 0.002 . 329 225 71 SER C C 176.220 0 . 330 225 71 SER CA C 62.660 0 . 331 225 71 SER N N 115.996 0.041 . 332 226 72 LYS H H 7.236 0.001 . 333 226 72 LYS C C 178.760 0 . 334 226 72 LYS CA C 58.210 0 . 335 226 72 LYS CB C 32.030 0 . 336 226 72 LYS N N 119.946 0.042 . 337 227 73 LEU H H 7.526 0.001 . 338 227 73 LEU C C 179.440 0 . 339 227 73 LEU CA C 57.320 0 . 340 227 73 LEU CB C 42.750 0 . 341 227 73 LEU N N 120.436 0.033 . 342 228 74 ILE H H 7.766 0.002 . 343 228 74 ILE C C 175.960 0 . 344 228 74 ILE CA C 63.910 0 . 345 228 74 ILE CB C 38.530 0 . 346 228 74 ILE N N 116.926 0.042 . 347 229 75 GLU H H 7.346 0.001 . 348 229 75 GLU C C 177.090 0 . 349 229 75 GLU CA C 57.060 0 . 350 229 75 GLU CB C 30.090 0 . 351 229 75 GLU N N 119.746 0.068 . 352 230 76 ASN H H 7.736 0.001 . 353 230 76 ASN C C 175.110 0 . 354 230 76 ASN CA C 53.600 0 . 355 230 76 ASN CB C 39.610 0 . 356 230 76 ASN N N 118.526 0.018 . 357 231 77 LYS H H 8.346 0.002 . 358 231 77 LYS C C 176.700 0 . 359 231 77 LYS CA C 57.090 0 . 360 231 77 LYS CB C 31.780 0 . 361 231 77 LYS N N 121.306 0.068 . 362 232 78 MET H H 8.176 0.001 . 363 232 78 MET C C 175.410 0 . 364 232 78 MET CA C 55.300 0 . 365 232 78 MET CB C 34.410 0 . 366 232 78 MET N N 120.886 0.039 . 367 233 79 SER H H 8.416 0.001 . 368 233 79 SER C C 174.950 0 . 369 233 79 SER CA C 58.200 0 . 370 233 79 SER CB C 64.010 0 . 371 233 79 SER N N 116.616 0.023 . 372 234 80 GLU H H 8.806 0.001 . 373 234 80 GLU C C 178.880 0 . 374 234 80 GLU CA C 59.140 0 . 375 234 80 GLU CB C 29.690 0 . 376 234 80 GLU N N 123.346 0.032 . 377 235 81 GLY H H 8.716 0.002 . 378 235 81 GLY C C 176.260 0 . 379 235 81 GLY CA C 46.590 0 . 380 235 81 GLY N N 108.446 0.012 . 381 236 82 LYS H H 7.696 0.001 . 382 236 82 LYS C C 178.250 0 . 383 236 82 LYS CA C 57.290 0 . 384 236 82 LYS CB C 32.100 0 . 385 236 82 LYS N N 122.506 0.017 . 386 237 83 LYS H H 8.116 0.003 . 387 237 83 LYS C C 178.290 0 . 388 237 83 LYS CA C 60.460 0 . 389 237 83 LYS CB C 32.060 0 . 390 237 83 LYS N N 121.886 0.063 . 391 238 84 GLU H H 8.376 0.001 . 392 238 84 GLU C C 179.120 0 . 393 238 84 GLU CA C 59.820 0 . 394 238 84 GLU CB C 29.460 0 . 395 238 84 GLU N N 119.066 0.011 . 396 239 85 GLU H H 7.696 0.001 . 397 239 85 GLU C C 179.560 0 . 398 239 85 GLU CA C 59.870 0 . 399 239 85 GLU CB C 29.700 0 . 400 239 85 GLU N N 119.956 0.039 . 401 240 86 LEU H H 8.036 0.001 . 402 240 86 LEU C C 179.030 0 . 403 240 86 LEU CA C 58.210 0 . 404 240 86 LEU CB C 41.750 0 . 405 240 86 LEU N N 121.066 0.022 . 406 241 87 GLN H H 8.646 0.001 . 407 241 87 GLN C C 178.480 0 . 408 241 87 GLN CA C 58.640 0 . 409 241 87 GLN CB C 28.630 0 . 410 241 87 GLN N N 120.046 0.033 . 411 242 88 ARG H H 7.946 0.001 . 412 242 88 ARG C C 178.480 0 . 413 242 88 ARG CA C 60.080 0 . 414 242 88 ARG CB C 29.560 0 . 415 242 88 ARG N N 119.586 0.018 . 416 243 89 SER H H 7.846 0.001 . 417 243 89 SER C C 176.510 0 . 418 243 89 SER CA C 63.610 0 . 419 243 89 SER N N 115.236 0.062 . 420 244 90 LEU H H 8.146 0.004 . 421 244 90 LEU C C 179.090 0 . 422 244 90 LEU CA C 58.310 0 . 423 244 90 LEU CB C 41.710 0 . 424 244 90 LEU N N 123.416 0.093 . 425 245 91 ASN H H 8.206 0.002 . 426 245 91 ASN C C 178.180 0 . 427 245 91 ASN CA C 56.020 0 . 428 245 91 ASN CB C 37.390 0 . 429 245 91 ASN N N 121.366 0.027 . 430 246 92 ILE H H 7.966 0.001 . 431 246 92 ILE C C 177.820 0 . 432 246 92 ILE CA C 66.050 0 . 433 246 92 ILE CB C 38.350 0 . 434 246 92 ILE N N 124.026 0.029 . 435 247 93 LEU H H 7.886 0.001 . 436 247 93 LEU C C 180.410 0 . 437 247 93 LEU CA C 59.090 0 . 438 247 93 LEU CB C 42.840 0 . 439 247 93 LEU N N 119.076 0.01 . 440 248 94 THR H H 7.986 0.001 . 441 248 94 THR C C 175.700 0 . 442 248 94 THR CA C 66.210 0 . 443 248 94 THR CB C 69.130 0 . 444 248 94 THR N N 114.016 0.041 . 445 249 95 ALA H H 7.756 0.002 . 446 249 95 ALA C C 178.150 0 . 447 249 95 ALA CA C 54.060 0 . 448 249 95 ALA CB C 18.780 0 . 449 249 95 ALA N N 124.736 0.05 . 450 250 96 PHE H H 7.796 0.001 . 451 250 96 PHE C C 173.920 0 . 452 250 96 PHE CA C 58.150 0 . 453 250 96 PHE CB C 38.440 0 . 454 250 96 PHE N N 114.826 0.066 . 455 251 97 ARG H H 7.326 0.002 . 456 251 97 ARG C C 175.600 0 . 457 251 97 ARG CA C 55.960 0 . 458 251 97 ARG CB C 31.510 0 . 459 251 97 ARG N N 120.146 0.061 . 460 252 98 LYS H H 8.566 0.001 . 461 252 98 LYS C C 176.890 0 . 462 252 98 LYS CA C 56.310 0 . 463 252 98 LYS CB C 32.970 0 . 464 252 98 LYS N N 125.126 0.054 . 465 253 99 LYS H H 8.806 0.002 . 466 253 99 LYS C C 177.470 0 . 467 253 99 LYS CA C 57.030 0 . 468 253 99 LYS CB C 33.040 0 . 469 253 99 LYS N N 125.446 0.024 . 470 254 100 GLY H H 8.546 0.002 . 471 254 100 GLY C C 173.930 0 . 472 254 100 GLY CA C 45.100 0 . 473 254 100 GLY N N 111.386 0.049 . 474 255 101 ALA H H 8.156 0.004 . 475 255 101 ALA C C 177.950 0 . 476 255 101 ALA CA C 52.680 0 . 477 255 101 ALA CB C 19.650 0 . 478 255 101 ALA N N 124.426 0.092 . 479 256 102 GLU H H 8.516 0.002 . 480 256 102 GLU C C 176.530 0 . 481 256 102 GLU CA C 57.030 0 . 482 256 102 GLU CB C 29.870 0 . 483 256 102 GLU N N 120.766 0.057 . 484 257 103 LYS H H 8.256 0.002 . 485 257 103 LYS C C 176.310 0 . 486 257 103 LYS CA C 56.280 0 . 487 257 103 LYS CB C 33.080 0 . 488 257 103 LYS N N 122.256 0.048 . 489 258 104 GLU H H 8.396 0.004 . 490 258 104 GLU C C 176.190 0 . 491 258 104 GLU CA C 56.490 0 . 492 258 104 GLU CB C 30.730 0 . 493 258 104 GLU N N 123.166 0.09 . 494 259 105 GLU H H 8.346 0.003 . 495 259 105 GLU C C 175.280 0 . 496 259 105 GLU CA C 56.170 0 . 497 259 105 GLU CB C 30.730 0 . 498 259 105 GLU N N 123.356 0.07 . 499 260 106 LEU H H 7.876 0.001 . 500 260 106 LEU C C 182.490 0 . 501 260 106 LEU CA C 56.770 0 . 502 260 106 LEU CB C 43.640 0 . 503 260 106 LEU N N 129.966 0.035 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 N N 2 H HN stop_ _Sample_label $sample_5 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30583 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 5 >> _Spectral_peak_list.Sample_label $sample_5 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 14 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>H N C Ca Cb >>156 G 8.236 111.6962 172.49 44.82 - >>157 C 7.946 116.8762 175.09 60.36 28.56 >>158 L 8.196 123.0562 175.1 51.59 44.02 >>160 A 9.036 119.8462 180.71 54.99 18.37 >>161 Y 7.146 117.7162 176.87 62.44 35.21 >>162 D 8.626 124.1762 179.97 58.23 40.65 >>163 A 7.636 122.4862 180.84 54.91 17.66 >>164 L 7.106 119.2362 178.5 58.01 41.95 >>165 A 8.616 122.6562 179 56.01 17.7 >>166 G 7.636 103.7562 176.72 47.25 - >>167 Q 7.746 120.9662 178.79 58.96 28.73 >>168 F 9.126 121.5662 177.36 62.54 40.44 >>169 I 8.516 118.5662 177.59 61.58 37.58 >>170 E 7.536 119.2662 176.62 57.12 30.51 >>171 A 7.286 123.7962 177.93 52.72 18.89 >>172 S 8.376 113.2062 174.4 58.62 64.67 >>173 S 7.446 114.5862 174.37 56.31 66.68 >>174 R 9.016 125.3562 178.36 60.33 29.55 >>175 E 9.006 119.1762 179.69 60.37 28.77 >>176 A 7.946 123.8962 181.15 54.92 18.88 >>177 R 7.746 118.8062 178.59 61.4 30.78 >>178 Q 8.896 119.7062 178.78 59.43 28.5 >>179 A 7.776 123.0462 180.63 55.02 17.71 >>180 I 7.776 123.0262 177.51 64.93 38.51 >>181 L 8.376 123.2262 178.69 59.25 41.83 >>182 K 8.006 120.0562 178.56 59.33 31.95 >>183 Q 7.926 119.9862 180.66 59.32 28.59 >>184 G 8.716 108.8062 176.3 48.25 - >>185 Q 8.946 125.9962 179.62 59.29 28.52 >>186 D 9.076 123.2062 178.9 57.1 39.7 >>187 G 7.916 105.7362 176.07 45.92 - >>188 L 7.436 123.3062 178.9 58.08 42.72 >>189 S 7.686 111.5562 175.62 60.53 62.75 >>190 G 7.836 108.7662 174.21 45 - >>191 V 7.366 122.8962 175.88 61.52 32.95 >>192 K 8.846 127.4562 178.6 57.09 32.98 >>193 E 8.856 123.7062 179.22 61.09 29.69 >>194 T 7.886 107.7262 174.93 64.06 68.87 >>195 D 7.746 119.5762 178.17 54.92 42.94 >>196 K 7.596 124.4862 178.42 61.49 32.82 >>197 K 8.336 117.9962 177.79 58.53 30.9 >>198 W 6.826 122.0162 178.55 58.18 29.75 >>199 A 7.956 123.1962 179.74 55.97 18.18 >>200 S 8.476 110.5262 176.59 62.52 - >>201 Q 7.606 122.4162 179.08 60.28 27.65 >>202 Y 7.736 117.1062 178.43 63.65 38.68 >>203 L 7.376 116.4962 180.27 57.14 39.7 >>204 K 8.306 122.9962 179.52 59.25 32 >>205 I 7.896 121.4262 177.32 65.78 37.47 >>206 M 7.786 118.0762 177.86 60.36 33.95 >>207 G 7.886 104.3162 176.08 47.26 - >>208 K 7.826 122.0562 179.37 58.12 30.86 >>209 I 8.326 122.2462 179.67 64.72 38.23 >>210 L 7.796 120.5462 178.44 58.21 41.41 >>211 D 7.806 117.6562 177.31 56.28 42.68 >>212 Q 8.896 117.1162 176.92 56.67 30.8 >>213 G 8.046 109.6262 174.75 45.05 - >>214 E 8.516 116.4162 176.99 58.33 29.94 >>215 D 8.606 116.8962 176.77 54.83 40.65 >>216 F 7.786 120.6062 173.22 63.7 37.29 >>218 A 7.616 119.0862 181.08 55.19 18.41 >>219 S 7.996 116.7662 177.17 61.46 62.77 >>220 E 8.176 126.2062 178.31 57.96 29.84 >>221 L 8.386 122.0462 180 58.3 41.95 >>222 A 7.466 122.3362 179.72 54.96 17.72 >>223 R 7.856 120.2262 179.76 59.83 31.61 >>224 I 8.706 119.7562 177.89 64.85 37.53 >>225 S 8.206 115.9962 176.22 62.66 - >>226 K 7.236 119.9462 178.76 58.21 32.03 >>227 L 7.526 120.4362 179.44 57.32 42.75 >>228 I 7.766 116.9262 175.96 63.91 38.53 >>229 E 7.346 119.7462 177.09 57.06 30.09 >>230 N 7.736 118.5262 175.11 53.6 39.61 >>231 K 8.346 121.3062 176.7 57.09 31.78 >>232 M 8.176 120.8862 175.41 55.3 34.41 >>233 S 8.416 116.6162 174.95 58.2 64.01 >>234 E 8.806 123.3462 178.88 59.14 29.69 >>235 G 8.716 108.4462 176.26 46.59 - >>236 K 7.696 122.5062 178.25 57.29 32.1 >>237 K 8.116 121.8862 178.29 60.46 32.06 >>238 E 8.376 119.0662 179.12 59.82 29.46 >>239 E 7.696 119.9562 179.56 59.87 29.7 >>240 L 8.036 121.0662 179.03 58.21 41.75 >>241 Q 8.646 120.0462 178.48 58.64 28.63 >>242 R 7.946 119.5862 178.48 60.08 29.56 >>243 S 7.846 115.2362 176.51 63.61 - >>244 L 8.146 123.4162 179.09 58.31 41.71 >>245 N 8.206 121.3662 178.18 56.02 37.39 >>246 I 7.966 124.0262 177.82 66.05 38.35 >>247 L 7.886 119.0762 180.41 59.09 42.84 >>248 T 7.986 114.0162 175.7 66.21 69.13 >>249 A 7.756 124.7362 178.15 54.06 18.78 >>250 F 7.796 114.8262 173.92 58.15 38.44 >>251 R 7.326 120.1462 175.6 55.96 31.51 >>252 K 8.566 125.1262 176.89 56.31 32.97 >>253 K 8.806 125.4462 177.47 57.03 33.04 >>254 G 8.546 111.3862 173.93 45.1 - >>255 A 8.156 124.4262 177.95 52.68 19.65 >>256 E 8.516 120.7662 176.53 57.03 29.87 >>257 K 8.256 122.2562 176.31 56.28 33.08 >>258 E 8.396 123.1662 176.19 56.49 30.73 >>259 E 8.346 123.3562 175.28 56.17 30.73 >>260 L 7.876 129.9662 182.49 56.77 43.64 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . N 15 N 2 . 31 ppm . . . 116.1182 . . 30583 1 >> 2 . . H 1 HN 1 . 12 ppm . . . 4.667 . . 30583 1 >> >> stop_ >> >>save_ >> ; save_