data_30599 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of VEK50RH1/AA ; _BMRB_accession_number 30599 _BMRB_flat_file_name bmr30599.str _Entry_type original _Submission_date 2019-04-15 _Accession_date 2019-04-15 _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 Yuan Y. . . 2 Castellino F. J. . 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" 253 "13C chemical shifts" 195 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-21 original BMRB . stop_ _Original_release_date 2019-05-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structural model of the complex of the binding regions of human plasminogen with its M-protein receptor from Streptococcal pyogenes cells ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yuan Y. . . 2 Ploplis V. A. . 3 Lee S. W. . 4 Castellino F. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'M protein' _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 6020.606 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GSVEKLTADAELQRLKNEAA EEAELERLKSERHDHDKKEA ERKALEDKLADY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 VAL 4 GLU 5 LYS 6 LEU 7 THR 8 ALA 9 ASP 10 ALA 11 GLU 12 LEU 13 GLN 14 ARG 15 LEU 16 LYS 17 ASN 18 GLU 19 ALA 20 ALA 21 GLU 22 GLU 23 ALA 24 GLU 25 LEU 26 GLU 27 ARG 28 LEU 29 LYS 30 SER 31 GLU 32 ARG 33 HIS 34 ASP 35 HIS 36 ASP 37 LYS 38 LYS 39 GLU 40 ALA 41 GLU 42 ARG 43 LYS 44 ALA 45 LEU 46 GLU 47 ASP 48 LYS 49 LEU 50 ALA 51 ASP 52 TYR 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 'Streptococcus pyogenes' 1314 Bacteria . Streptococcus pyogenes 'pam, emm' 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' . . . . Plasmid pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-99% 13C; U-99% 15N] VEK50RH1/AA, 2 ug/mL DSS, 1 ug/mL DTT, 20 mM [U-2H] Bis-Tris-d19, 93% H2O/7% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' DSS 2 ug/mL 'natural abundance' DTT 1 ug/mL 'natural abundance' Bis-Tris-d19 20 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CS-ROSETTA _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _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_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 20 . mM pH 6.8 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 nitrogen ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D NOESY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' 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 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 2 2 SER HA H 4.554 0.02 1 2 2 2 SER HB2 H 3.881 0.02 2 3 2 2 SER HB3 H 3.881 0.02 2 4 2 2 SER C C 177.740 0.20 1 5 2 2 SER CA C 58.378 0.20 1 6 2 2 SER CB C 63.948 0.20 1 7 3 3 VAL H H 8.339 0.02 1 8 3 3 VAL HA H 4.141 0.02 1 9 3 3 VAL HB H 2.105 0.02 1 10 3 3 VAL HG1 H 0.952 0.02 2 11 3 3 VAL HG2 H 0.952 0.02 2 12 3 3 VAL C C 176.340 0.20 1 13 3 3 VAL CA C 62.728 0.20 1 14 3 3 VAL CB C 32.518 0.20 1 15 3 3 VAL CG1 C 21.328 0.20 2 16 3 3 VAL CG2 C 21.328 0.20 2 17 3 3 VAL N N 121.721 0.20 1 18 4 4 GLU H H 8.520 0.02 1 19 4 4 GLU HA H 4.258 0.02 1 20 4 4 GLU HB2 H 1.960 0.02 2 21 4 4 GLU HG3 H 2.270 0.02 2 22 4 4 GLU C C 176.440 0.20 1 23 4 4 GLU CA C 56.918 0.20 1 24 4 4 GLU CB C 30.128 0.20 1 25 4 4 GLU CG C 36.438 0.20 1 26 4 4 GLU N N 124.650 0.20 1 27 5 5 LYS H H 8.315 0.02 1 28 5 5 LYS C C 176.540 0.20 1 29 5 5 LYS CA C 56.478 0.20 1 30 5 5 LYS CB C 32.958 0.20 1 31 5 5 LYS CG C 24.828 0.20 1 32 5 5 LYS CD C 29.168 0.20 1 33 5 5 LYS N N 122.657 0.20 1 34 6 6 LEU H H 8.347 0.02 1 35 6 6 LEU HA H 4.419 0.02 1 36 6 6 LEU HB2 H 1.691 0.02 2 37 6 6 LEU HB3 H 1.691 0.02 2 38 6 6 LEU HG H 1.625 0.02 1 39 6 6 LEU HD1 H 0.899 0.02 2 40 6 6 LEU HD2 H 0.899 0.02 2 41 6 6 LEU C C 178.040 0.20 1 42 6 6 LEU CA C 55.528 0.20 1 43 6 6 LEU CB C 42.388 0.20 1 44 6 6 LEU CG C 27.278 0.20 1 45 6 6 LEU CD1 C 23.548 0.20 2 46 6 6 LEU CD2 C 25.078 0.20 2 47 6 6 LEU N N 123.399 0.20 1 48 7 7 THR H H 8.053 0.02 1 49 7 7 THR HA H 4.307 0.02 1 50 7 7 THR HG2 H 1.256 0.02 1 51 7 7 THR C C 174.740 0.20 1 52 7 7 THR CA C 62.208 0.20 1 53 7 7 THR CB C 70.108 0.20 1 54 7 7 THR CG2 C 21.938 0.20 1 55 7 7 THR N N 114.525 0.20 1 56 8 8 ALA H H 8.422 0.02 1 57 8 8 ALA HA H 4.286 0.02 1 58 8 8 ALA HB H 1.443 0.02 1 59 8 8 ALA C C 178.740 0.20 1 60 8 8 ALA CA C 53.168 0.20 1 61 8 8 ALA CB C 18.836 0.20 1 62 8 8 ALA N N 125.718 0.20 1 63 9 9 ASP H H 8.380 0.02 1 64 9 9 ASP HA H 4.485 0.02 1 65 9 9 ASP HB2 H 2.670 0.02 2 66 9 9 ASP HB3 H 2.670 0.02 2 67 9 9 ASP C C 177.440 0.20 1 68 9 9 ASP CA C 55.828 0.20 1 69 9 9 ASP CB C 40.928 0.20 1 70 9 9 ASP N N 119.045 0.20 1 71 10 10 ALA H H 8.154 0.02 1 72 10 10 ALA HA H 4.189 0.02 1 73 10 10 ALA HB H 1.482 0.02 1 74 10 10 ALA C C 179.740 0.20 1 75 10 10 ALA CA C 54.338 0.20 1 76 10 10 ALA CB C 18.728 0.20 1 77 10 10 ALA N N 123.748 0.20 1 78 11 11 GLU H H 8.210 0.02 1 79 11 11 GLU HA H 4.262 0.02 1 80 11 11 GLU HB2 H 2.067 0.02 2 81 11 11 GLU HB3 H 2.067 0.02 2 82 11 11 GLU HG2 H 2.287 0.02 2 83 11 11 GLU HG3 H 2.287 0.02 2 84 11 11 GLU C C 177.840 0.20 1 85 11 11 GLU CA C 58.078 0.20 1 86 11 11 GLU CB C 29.618 0.20 1 87 11 11 GLU CG C 36.128 0.20 1 88 11 11 GLU N N 119.628 0.20 1 89 12 12 LEU H H 7.935 0.02 1 90 12 12 LEU HA H 4.176 0.02 1 91 12 12 LEU HB2 H 1.792 0.02 2 92 12 12 LEU HB3 H 1.792 0.02 2 93 12 12 LEU HG H 1.650 0.02 1 94 12 12 LEU HD1 H 0.974 0.02 2 95 12 12 LEU HD2 H 0.974 0.02 2 96 12 12 LEU C C 179.140 0.20 1 97 12 12 LEU CA C 57.158 0.20 1 98 12 12 LEU CB C 41.758 0.20 1 99 12 12 LEU CG C 27.178 0.20 1 100 12 12 LEU N N 120.540 0.20 1 101 13 13 GLN H H 8.058 0.02 1 102 13 13 GLN HA H 4.095 0.02 1 103 13 13 GLN HB2 H 2.105 0.02 2 104 13 13 GLN HB3 H 2.105 0.02 2 105 13 13 GLN HG2 H 2.414 0.02 2 106 13 13 GLN HG3 H 2.414 0.02 2 107 13 13 GLN C C 177.240 0.20 1 108 13 13 GLN CA C 57.548 0.20 1 109 13 13 GLN CB C 28.268 0.20 1 110 13 13 GLN CG C 33.908 0.20 1 111 13 13 GLN N N 118.520 0.20 1 112 14 14 ARG H H 7.994 0.02 1 113 14 14 ARG HA H 4.178 0.02 1 114 14 14 ARG HB2 H 1.997 0.02 2 115 14 14 ARG HB3 H 1.997 0.02 2 116 14 14 ARG HG2 H 1.579 0.02 2 117 14 14 ARG HG3 H 1.579 0.02 2 118 14 14 ARG C C 177.840 0.20 1 119 14 14 ARG CA C 58.328 0.20 1 120 14 14 ARG CB C 30.368 0.20 1 121 14 14 ARG CG C 27.248 0.20 1 122 14 14 ARG CD C 43.378 0.20 1 123 14 14 ARG N N 120.930 0.20 1 124 15 15 LEU H H 8.112 0.02 1 125 15 15 LEU HA H 4.179 0.02 1 126 15 15 LEU HB2 H 1.816 0.02 2 127 15 15 LEU HB3 H 1.816 0.02 2 128 15 15 LEU HG H 1.585 0.02 1 129 15 15 LEU HD1 H 0.912 0.02 2 130 15 15 LEU HD2 H 0.912 0.02 2 131 15 15 LEU C C 179.040 0.20 1 132 15 15 LEU CA C 56.738 0.20 1 133 15 15 LEU CB C 42.168 0.20 1 134 15 15 LEU CG C 30.358 0.20 1 135 15 15 LEU CD1 C 27.368 0.20 2 136 15 15 LEU CD2 C 25.498 0.20 1 137 15 15 LEU N N 120.540 0.20 1 138 16 16 LYS H H 8.105 0.02 1 139 16 16 LYS HA H 4.180 0.02 1 140 16 16 LYS HB2 H 1.878 0.02 2 141 16 16 LYS HB3 H 1.878 0.02 2 142 16 16 LYS HG2 H 1.434 0.02 2 143 16 16 LYS HG3 H 1.434 0.02 2 144 16 16 LYS HD2 H 1.550 0.02 2 145 16 16 LYS HD3 H 1.550 0.02 2 146 16 16 LYS C C 177.940 0.20 1 147 16 16 LYS CA C 58.038 0.20 1 148 16 16 LYS CB C 32.708 0.20 1 149 16 16 LYS CG C 25.238 0.20 1 150 16 16 LYS CE C 42.328 0.20 1 151 16 16 LYS N N 120.910 0.20 1 152 17 17 ASN H H 8.397 0.02 1 153 17 17 ASN HA H 4.635 0.02 1 154 17 17 ASN HB2 H 2.915 0.02 2 155 17 17 ASN HB3 H 2.915 0.02 2 156 17 17 ASN C C 176.640 0.20 1 157 17 17 ASN CA C 54.498 0.20 1 158 17 17 ASN CB C 38.398 0.20 1 159 17 17 ASN N N 119.918 0.20 1 160 18 18 GLU H H 8.517 0.02 1 161 18 18 GLU HA H 4.178 0.02 1 162 18 18 GLU HB2 H 2.064 0.02 2 163 18 18 GLU HB3 H 2.064 0.02 2 164 18 18 GLU HG2 H 2.435 0.02 2 165 18 18 GLU HG3 H 2.435 0.02 2 166 18 18 GLU C C 177.740 0.20 1 167 18 18 GLU CA C 58.468 0.20 1 168 18 18 GLU CB C 29.828 0.20 1 169 18 18 GLU CG C 36.488 0.20 1 170 18 18 GLU N N 121.510 0.20 1 171 19 19 ALA H H 8.141 0.02 1 172 19 19 ALA HA H 4.300 0.02 1 173 19 19 ALA HB H 1.492 0.02 1 174 19 19 ALA C C 179.440 0.20 1 175 19 19 ALA CA C 53.858 0.20 1 176 19 19 ALA CB C 18.618 0.20 1 177 19 19 ALA N N 122.952 0.20 1 178 20 20 ALA H H 8.081 0.02 1 179 20 20 ALA HA H 4.275 0.02 1 180 20 20 ALA HB H 1.504 0.02 1 181 20 20 ALA C C 179.640 0.20 1 182 20 20 ALA CA C 54.008 0.20 1 183 20 20 ALA CB C 18.728 0.20 1 184 20 20 ALA N N 122.556 0.20 1 185 21 21 GLU H H 8.268 0.02 1 186 21 21 GLU HA H 4.182 0.02 1 187 21 21 GLU HB2 H 2.106 0.02 2 188 21 21 GLU HB3 H 2.106 0.02 2 189 21 21 GLU HG2 H 2.436 0.02 2 190 21 21 GLU HG3 H 2.436 0.02 2 191 21 21 GLU C C 178.440 0.20 1 192 21 21 GLU CA C 58.468 0.20 1 193 21 21 GLU CB C 29.948 0.20 1 194 21 21 GLU CG C 36.458 0.20 1 195 21 21 GLU N N 119.950 0.20 1 196 22 22 GLU H H 8.305 0.02 1 197 22 22 GLU HA H 4.106 0.02 1 198 22 22 GLU HB2 H 2.110 0.02 2 199 22 22 GLU HB3 H 2.110 0.02 2 200 22 22 GLU HG2 H 2.364 0.02 2 201 22 22 GLU HG3 H 2.364 0.02 2 202 22 22 GLU C C 178.240 0.20 1 203 22 22 GLU CA C 58.468 0.20 1 204 22 22 GLU CB C 29.948 0.20 1 205 22 22 GLU CG C 36.458 0.20 1 206 22 22 GLU N N 120.753 0.20 1 207 23 23 ALA H H 8.143 0.02 1 208 23 23 ALA HA H 4.234 0.02 1 209 23 23 ALA HB H 1.506 0.02 1 210 23 23 ALA C C 180.040 0.20 1 211 23 23 ALA CA C 54.478 0.20 1 212 23 23 ALA CB C 18.486 0.20 1 213 23 23 ALA N N 122.147 0.20 1 214 24 24 GLU H H 8.000 0.02 1 215 24 24 GLU HA H 4.286 0.02 1 216 24 24 GLU HB2 H 2.101 0.02 2 217 24 24 GLU HB3 H 2.101 0.02 2 218 24 24 GLU HG2 H 2.337 0.02 2 219 24 24 GLU HG3 H 2.337 0.02 2 220 24 24 GLU C C 178.040 0.20 1 221 24 24 GLU CA C 58.278 0.20 1 222 24 24 GLU CB C 29.508 0.20 1 223 24 24 GLU CG C 35.698 0.20 1 224 24 24 GLU N N 119.871 0.20 1 225 25 25 LEU H H 7.993 0.02 1 226 25 25 LEU HA H 4.132 0.02 1 227 25 25 LEU HB2 H 1.881 0.02 2 228 25 25 LEU HB3 H 1.881 0.02 2 229 25 25 LEU HG H 1.616 0.02 1 230 25 25 LEU C C 179.840 0.20 1 231 25 25 LEU CA C 57.738 0.20 1 232 25 25 LEU CB C 41.828 0.20 1 233 25 25 LEU CG C 27.148 0.20 1 234 25 25 LEU N N 120.357 0.20 1 235 26 26 GLU H H 8.102 0.02 1 236 26 26 GLU HA H 4.082 0.02 1 237 26 26 GLU HB2 H 2.107 0.02 2 238 26 26 GLU HB3 H 2.107 0.02 2 239 26 26 GLU HG2 H 2.340 0.02 2 240 26 26 GLU HG3 H 2.340 0.02 2 241 26 26 GLU C C 178.174 0.20 1 242 26 26 GLU CA C 58.668 0.20 1 243 26 26 GLU CB C 29.628 0.20 1 244 26 26 GLU CG C 36.138 0.20 1 245 26 26 GLU N N 118.971 0.20 1 246 27 27 ARG H H 8.008 0.02 1 247 27 27 ARG HA H 4.125 0.02 1 248 27 27 ARG HB2 H 2.072 0.02 2 249 27 27 ARG HB3 H 2.072 0.02 2 250 27 27 ARG C C 178.640 0.20 1 251 27 27 ARG CA C 58.938 0.20 1 252 27 27 ARG CB C 30.358 0.20 1 253 27 27 ARG N N 121.398 0.20 1 254 28 28 LEU H H 8.139 0.02 1 255 28 28 LEU HA H 4.117 0.02 1 256 28 28 LEU HB2 H 1.833 0.02 2 257 28 28 LEU HB3 H 1.833 0.02 2 258 28 28 LEU HG H 1.577 0.02 1 259 28 28 LEU HD1 H 0.883 0.02 2 260 28 28 LEU HD2 H 0.883 0.02 2 261 28 28 LEU C C 179.240 0.20 1 262 28 28 LEU CA C 57.078 0.20 1 263 28 28 LEU CB C 42.128 0.20 1 264 28 28 LEU N N 119.928 0.20 1 265 29 29 LYS H H 7.967 0.02 1 266 29 29 LYS HA H 4.102 0.02 1 267 29 29 LYS HB2 H 1.901 0.02 2 268 29 29 LYS HB3 H 1.901 0.02 2 269 29 29 LYS HG2 H 1.409 0.02 2 270 29 29 LYS HG3 H 1.409 0.02 2 271 29 29 LYS HD2 H 1.592 0.02 2 272 29 29 LYS HD3 H 1.592 0.02 2 273 29 29 LYS C C 178.340 0.20 1 274 29 29 LYS CA C 58.718 0.20 1 275 29 29 LYS CB C 32.808 0.20 1 276 29 29 LYS CG C 25.338 0.20 1 277 29 29 LYS N N 119.654 0.20 1 278 30 30 SER H H 8.053 0.02 1 279 30 30 SER HA H 4.351 0.02 1 280 30 30 SER HB2 H 3.997 0.02 2 281 30 30 SER HB3 H 3.997 0.02 2 282 30 30 SER C C 175.540 0.20 1 283 30 30 SER CA C 60.128 0.20 1 284 30 30 SER CB C 63.588 0.20 1 285 30 30 SER N N 115.189 0.20 1 286 31 31 GLU H H 8.165 0.02 1 287 31 31 GLU HA H 4.234 0.02 1 288 31 31 GLU HB2 H 2.049 0.02 2 289 31 31 GLU HB3 H 2.049 0.02 2 290 31 31 GLU HG2 H 2.395 0.02 2 291 31 31 GLU HG3 H 2.243 0.02 2 292 31 31 GLU C C 177.440 0.20 1 293 31 31 GLU CA C 57.758 0.20 1 294 31 31 GLU CB C 30.098 0.20 1 295 31 31 GLU CG C 36.528 0.20 1 296 31 31 GLU N N 122.042 0.20 1 297 32 32 ARG H H 8.080 0.02 1 298 32 32 ARG HA H 4.250 0.02 1 299 32 32 ARG HB2 H 1.860 0.02 2 300 32 32 ARG HB3 H 1.860 0.02 2 301 32 32 ARG HG2 H 1.645 0.02 2 302 32 32 ARG HG3 H 1.645 0.02 2 303 32 32 ARG C C 176.940 0.20 1 304 32 32 ARG CA C 57.138 0.20 1 305 32 32 ARG CB C 30.638 0.20 1 306 32 32 ARG CG C 27.110 0.20 1 307 32 32 ARG N N 120.467 0.20 1 308 33 33 HIS H H 8.337 0.02 1 309 33 33 HIS HA H 4.621 0.02 1 310 33 33 HIS HB2 H 3.283 0.02 2 311 33 33 HIS HB3 H 3.190 0.02 2 312 33 33 HIS C C 176.940 0.20 1 313 33 33 HIS CA C 56.898 0.20 1 314 33 33 HIS CB C 29.688 0.20 1 315 33 33 HIS N N 119.291 0.20 1 316 34 34 ASP H H 8.376 0.02 1 317 34 34 ASP HA H 4.515 0.02 1 318 34 34 ASP HB2 H 2.681 0.02 2 319 34 34 ASP HB3 H 2.681 0.02 2 320 34 34 ASP C C 176.940 0.20 1 321 34 34 ASP CA C 55.488 0.20 1 322 34 34 ASP CB C 40.898 0.20 1 323 34 34 ASP N N 120.496 0.20 1 324 35 35 HIS H H 8.354 0.02 1 325 35 35 HIS HA H 4.493 0.02 1 326 35 35 HIS HB2 H 3.266 0.02 2 327 35 35 HIS HB3 H 3.266 0.02 2 328 35 35 HIS C C 175.840 0.20 1 329 35 35 HIS CA C 57.518 0.20 1 330 35 35 HIS CB C 29.748 0.20 1 331 35 35 HIS N N 119.005 0.20 1 332 36 36 ASP H H 8.428 0.02 1 333 36 36 ASP HA H 4.495 0.02 1 334 36 36 ASP HB2 H 2.718 0.02 2 335 36 36 ASP HB3 H 2.718 0.02 2 336 36 36 ASP C C 177.440 0.20 1 337 36 36 ASP CA C 55.558 0.20 1 338 36 36 ASP CB C 40.658 0.20 1 339 36 36 ASP N N 120.679 0.20 1 340 37 37 LYS H H 8.196 0.02 1 341 37 37 LYS HA H 4.196 0.02 1 342 37 37 LYS HB2 H 1.805 0.02 2 343 37 37 LYS HB3 H 1.805 0.02 2 344 37 37 LYS HG2 H 1.420 0.02 2 345 37 37 LYS HG3 H 1.420 0.02 2 346 37 37 LYS C C 177.540 0.20 1 347 37 37 LYS CA C 57.768 0.20 1 348 37 37 LYS CB C 32.678 0.20 1 349 37 37 LYS CG C 24.988 0.20 1 350 37 37 LYS N N 122.121 0.20 1 351 38 38 LYS H H 8.192 0.02 1 352 38 38 LYS HA H 4.179 0.02 1 353 38 38 LYS HB2 H 1.848 0.02 2 354 38 38 LYS HB3 H 1.848 0.02 2 355 38 38 LYS HG2 H 1.474 0.02 2 356 38 38 LYS HG3 H 1.474 0.02 2 357 38 38 LYS C C 178.240 0.20 1 358 38 38 LYS CA C 57.718 0.20 1 359 38 38 LYS CB C 32.540 0.20 1 360 38 38 LYS CG C 25.230 0.20 1 361 38 38 LYS N N 121.053 0.20 1 362 39 39 GLU H H 8.301 0.02 1 363 39 39 GLU HA H 4.179 0.02 1 364 39 39 GLU HB2 H 2.006 0.02 2 365 39 39 GLU HB3 H 2.006 0.02 2 366 39 39 GLU HG2 H 2.234 0.02 2 367 39 39 GLU HG3 H 2.234 0.02 2 368 39 39 GLU C C 177.440 0.20 1 369 39 39 GLU CA C 57.788 0.20 1 370 39 39 GLU CB C 29.848 0.20 1 371 39 39 GLU CG C 36.438 0.20 1 372 39 39 GLU N N 121.084 0.20 1 373 40 40 ALA H H 8.149 0.02 1 374 40 40 ALA HA H 4.159 0.02 1 375 40 40 ALA HB H 1.450 0.02 1 376 40 40 ALA C C 179.440 0.20 1 377 40 40 ALA CA C 53.878 0.20 1 378 40 40 ALA CB C 18.648 0.20 1 379 40 40 ALA N N 123.160 0.20 1 380 41 41 GLU H H 8.164 0.02 1 381 41 41 GLU HA H 4.143 0.02 1 382 41 41 GLU HB2 H 2.055 0.02 2 383 41 41 GLU HB3 H 2.055 0.02 2 384 41 41 GLU HG2 H 2.249 0.02 2 385 41 41 GLU HG3 H 2.398 0.02 2 386 41 41 GLU C C 177.640 0.20 1 387 41 41 GLU CA C 57.828 0.20 1 388 41 41 GLU CB C 30.128 0.20 1 389 41 41 GLU CG C 36.668 0.20 1 390 41 41 GLU N N 119.380 0.20 1 391 42 42 ARG H H 8.094 0.02 1 392 42 42 ARG HA H 4.178 0.02 1 393 42 42 ARG HB2 H 1.883 0.02 2 394 42 42 ARG HB3 H 1.883 0.02 2 395 42 42 ARG HG2 H 1.630 0.02 2 396 42 42 ARG HG3 H 1.630 0.02 2 397 42 42 ARG HD2 H 3.202 0.02 2 398 42 42 ARG HD3 H 3.202 0.02 2 399 42 42 ARG C C 177.540 0.20 1 400 42 42 ARG CA C 57.668 0.20 1 401 42 42 ARG CB C 30.288 0.20 1 402 42 42 ARG CG C 27.248 0.20 1 403 42 42 ARG CD C 43.318 0.20 1 404 42 42 ARG N N 121.310 0.20 1 405 43 43 LYS H H 8.239 0.02 1 406 43 43 LYS HA H 4.186 0.02 1 407 43 43 LYS HB2 H 1.836 0.02 2 408 43 43 LYS HB3 H 1.836 0.02 2 409 43 43 LYS HG2 H 1.470 0.02 2 410 43 43 LYS HG3 H 1.470 0.02 2 411 43 43 LYS C C 177.140 0.20 1 412 43 43 LYS CA C 57.478 0.20 1 413 43 43 LYS CB C 32.608 0.20 1 414 43 43 LYS CG C 25.068 0.20 1 415 43 43 LYS N N 121.411 0.20 1 416 44 44 ALA H H 8.058 0.02 1 417 44 44 ALA HA H 4.260 0.02 1 418 44 44 ALA HB H 1.440 0.02 1 419 44 44 ALA C C 178.640 0.20 1 420 44 44 ALA CA C 53.378 0.20 1 421 44 44 ALA CB C 18.738 0.20 1 422 44 44 ALA N N 122.902 0.20 1 423 45 45 LEU H H 7.910 0.02 1 424 45 45 LEU HA H 4.255 0.02 1 425 45 45 LEU HB2 H 1.720 0.02 2 426 45 45 LEU HB3 H 1.720 0.02 2 427 45 45 LEU HG H 1.626 0.02 1 428 45 45 LEU HD1 H 0.916 0.02 2 429 45 45 LEU HD2 H 0.916 0.02 2 430 45 45 LEU C C 178.140 0.20 1 431 45 45 LEU CA C 55.998 0.20 1 432 45 45 LEU CB C 42.368 0.20 1 433 45 45 LEU CG C 27.238 0.20 1 434 45 45 LEU CD1 C 25.018 0.20 2 435 45 45 LEU CD2 C 23.738 0.20 2 436 45 45 LEU N N 119.708 0.20 1 437 46 46 GLU H H 8.169 0.02 1 438 46 46 GLU HA H 4.185 0.02 1 439 46 46 GLU HB2 H 2.033 0.02 2 440 46 46 GLU HB3 H 2.033 0.02 2 441 46 46 GLU HG2 H 2.296 0.02 2 442 46 46 GLU HG3 H 2.296 0.02 2 443 46 46 GLU C C 176.940 0.20 1 444 46 46 GLU CA C 57.358 0.20 1 445 46 46 GLU CB C 30.328 0.20 1 446 46 46 GLU CG C 36.518 0.20 1 447 46 46 GLU N N 120.148 0.20 1 448 47 47 ASP H H 8.248 0.02 1 449 47 47 ASP HA H 4.575 0.02 1 450 47 47 ASP HB2 H 2.664 0.02 2 451 47 47 ASP HB3 H 2.664 0.02 2 452 47 47 ASP CA C 54.818 0.20 1 453 47 47 ASP CB C 41.008 0.20 1 454 47 47 ASP N N 120.610 0.20 1 455 48 48 LYS H H 8.020 0.02 1 456 48 48 LYS HA H 4.294 0.02 1 457 48 48 LYS HB2 H 1.818 0.02 2 458 48 48 LYS HB3 H 1.818 0.02 2 459 48 48 LYS HG2 H 1.444 0.02 2 460 48 48 LYS HG3 H 1.444 0.02 2 461 48 48 LYS C C 176.640 0.20 1 462 48 48 LYS CA C 56.438 0.20 1 463 48 48 LYS CB C 32.958 0.20 1 464 48 48 LYS CG C 26.888 0.20 1 465 48 48 LYS N N 120.860 0.20 1 466 49 49 LEU HA H 4.304 0.02 1 467 49 49 LEU HB2 H 1.663 0.02 2 468 49 49 LEU HB3 H 1.663 0.02 2 469 49 49 LEU HG H 1.572 0.02 1 470 49 49 LEU HD1 H 0.899 0.02 2 471 49 49 LEU HD2 H 0.899 0.02 2 472 49 49 LEU C C 177.140 0.20 1 473 49 49 LEU CA C 55.268 0.20 1 474 49 49 LEU CB C 42.188 0.20 1 475 49 49 LEU CG C 27.018 0.20 1 476 49 49 LEU CD1 C 25.038 0.20 2 477 49 49 LEU CD2 C 23.498 0.20 2 478 50 50 ALA H H 8.052 0.02 1 479 50 50 ALA HA H 4.276 0.02 1 480 50 50 ALA HB H 1.321 0.02 1 481 50 50 ALA C C 176.940 0.20 1 482 50 50 ALA CA C 52.318 0.20 1 483 50 50 ALA CB C 19.748 0.20 1 484 50 50 ALA N N 123.900 0.20 1 485 51 51 ASP H H 8.106 0.02 1 486 51 51 ASP HA H 4.557 0.02 1 487 51 51 ASP HB2 H 2.514 0.02 2 488 51 51 ASP HB3 H 2.655 0.02 2 489 51 51 ASP C C 174.740 0.20 1 490 51 51 ASP CA C 54.328 0.20 1 491 51 51 ASP CB C 41.188 0.20 1 492 51 51 ASP N N 119.614 0.20 1 493 52 52 TYR H H 7.498 0.02 1 494 52 52 TYR C C 180.340 0.20 1 495 52 52 TYR CA C 59.048 0.20 1 496 52 52 TYR CB C 39.388 0.20 1 497 52 52 TYR N N 124.324 0.20 1 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 H HN 2 N N stop_ _Sample_label $sample_1 _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 30599 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _Spectral_peak_list.Experiment_ID 1 >> _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 >>; >># PEAKLIST_VERSION 1.1 >># PEAKLIST_DIMENSION 2 >># 2017-03-13T10:15:57 yyuan1 >># DU=F:/TopSpin, USER=yyuan1@ESC302642, NAME=VEK50-RH1-DL, EXPNO=2, PROCNO=1 >># Manually picked peaks >> >> # F2# F1# F2[ppm] F1[ppm] Intensity Annotation >> >> 0 415.2 643.1 8.0526 115.2777 8996350.46 >> 1 621.9 749.5 6.9422 112.1604 10071631.41 >> 2 621.7 750.6 6.9430 112.1268 10278313.40 >> 3 415.1 665.8 8.0531 114.6135 11351330.23 >> 4 628.2 726.1 6.9082 112.8473 13539022.50 >> 5 488.2 748.8 7.6605 112.1816 14736451.32 >> 6 519.3 726.0 7.4934 112.8501 19368957.88 >> 7 359.1 512.9 8.3538 119.0936 1734881.20 >> 8 362.3 503.1 8.3367 119.3803 2085714.68 >> 9 355.0 462.0 8.3758 120.5848 4773424.76 >> 10 345.3 455.8 8.4280 120.7681 7316959.09 >> 11 425.0 483.3 8.0000 119.9602 8206935.87 >> 12 351.1 481.7 8.3966 120.0074 8824457.89 >> 13 399.2 481.4 8.1385 120.0167 8854684.06 >> 14 406.0 514.0 8.1020 119.0601 8949146.49 >> 15 431.1 490.7 7.9668 119.7434 9059272.65 >> 16 394.2 409.2 8.1651 122.1313 9417124.99 >> 17 426.3 466.8 7.9927 120.4458 9455440.41 >> 18 423.9 432.6 8.0057 121.4466 9492300.28 >> 19 389.2 443.0 8.1919 121.1426 9814746.47 >> 20 404.1 459.3 8.1122 120.6643 9822137.15 >> 21 410.0 463.0 8.0802 120.5562 9849236.34 >> 22 388.8 408.0 8.1942 122.1677 9897219.29 >> 23 375.1 480.7 8.2680 120.0386 9988743.89 >> 24 426.1 447.3 7.9937 121.0150 10022566.16 >> 25 398.3 405.7 8.1431 122.2361 10248897.67 >> 26 368.2 453.2 8.3051 120.8422 10366112.48 >> 27 441.7 488.9 7.9100 119.7971 10445337.86 >> 28 405.7 448.7 8.1035 120.9752 10633145.64 >> 29 328.7 427.4 8.5171 121.5989 10709327.47 >> 30 394.9 501.9 8.1612 119.4173 10727410.44 >> 31 410.8 392.7 8.0758 122.6163 10745741.81 >> 32 414.1 529.5 8.0584 118.6066 10890205.41 >> 33 385.9 491.6 8.2099 119.7173 10907511.18 >> 34 361.9 420.2 8.3385 121.8100 10953479.15 >> 35 368.9 441.9 8.3009 121.1734 10958082.60 >> 36 380.7 432.1 8.2378 121.4608 11143332.92 >> 37 346.7 285.5 8.4206 125.7578 11413247.50 >> 38 354.7 514.0 8.3776 119.0610 11445191.07 >> 39 407.8 435.4 8.0924 121.3656 11507551.46 >> 40 354.1 511.5 8.3804 119.1344 11770085.52 >> 41 398.7 378.2 8.1409 123.0416 11851215.30 >> 42 397.3 371.1 8.1486 123.2494 11886802.52 >> 43 437.0 460.6 7.9353 120.6261 12278163.19 >> 44 414.1 379.9 8.0583 122.9911 12342110.99 >> 45 393.7 475.1 8.1677 120.2014 12599961.57 >> 46 396.2 351.0 8.1542 123.8373 13345908.00 >> 47 360.3 362.9 8.3471 123.4886 14481016.82 >> 48 366.6 389.5 8.3132 122.7101 14643202.94 >> 49 421.2 449.6 8.0203 120.9496 14705761.40 >> 50 328.7 322.8 8.5171 124.6648 15016451.67 >> 51 378.8 458.2 8.2478 120.6969 15040105.95 >> 52 328.1 320.3 8.5204 124.7382 15732964.91 >> 53 392.1 387.6 8.1763 122.7662 15932607.04 >> 54 405.3 492.1 8.1056 119.7029 17303907.15 >> 55 518.6 332.2 7.4969 124.3884 17337216.90 >> 56 415.3 345.8 8.0519 123.9892 18557907.07 >>; >> >> 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 . . H 1 HN 2 . 11 ppm . . . 4.70 . . 30599 1 >> 2 . . N 15 N 1 . 24 ppm . . . 119 . . 30599 1 >> >> stop_ >> >>save_ >> ; save_