data_30600 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of truncated peptide from PAMap53 ; _BMRB_accession_number 30600 _BMRB_flat_file_name bmr30600.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" 267 "13C chemical shifts" 198 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-21 original BMRB . stop_ _Original_release_date 2019-05-02 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 6020.605 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GSVEKLTADAELQRLKNERH EEAELERLKSEAADHDKKEA 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 ARG 20 HIS 21 GLU 22 GLU 23 ALA 24 GLU 25 LEU 26 GLU 27 ARG 28 LEU 29 LYS 30 SER 31 GLU 32 ALA 33 ALA 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] Truncated peptide from PAMAP53, 20 mM [U-2H] Bis-Tris-d19, 2 ug/mL DSS, 1 ug/mL sodium azide, 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]' Bis-Tris-d19 20 mM [U-2H] DSS 2 ug/mL 'natural abundance' 'sodium azide' 1 ug/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.5 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_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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 HN(CO)CA' '3D HNCACB' '3D HNCA' 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 1 1 GLY HA2 H 4.070 0.02 2 2 1 1 GLY HA3 H 4.080 0.02 2 3 1 1 GLY CA C 41.600 0.20 1 4 2 2 SER H H 8.099 0.02 1 5 2 2 SER HA H 4.460 0.02 1 6 2 2 SER HB2 H 3.800 0.02 2 7 2 2 SER HB3 H 3.800 0.02 2 8 2 2 SER C C 174.706 0.20 1 9 2 2 SER CA C 58.300 0.20 1 10 2 2 SER CB C 63.900 0.20 1 11 2 2 SER N N 119.389 0.20 1 12 3 3 VAL H H 8.337 0.02 1 13 3 3 VAL HA H 4.060 0.02 1 14 3 3 VAL HB H 2.020 0.02 1 15 3 3 VAL HG1 H 0.860 0.02 2 16 3 3 VAL HG2 H 0.860 0.02 2 17 3 3 VAL C C 176.328 0.20 1 18 3 3 VAL CA C 62.700 0.20 1 19 3 3 VAL CB C 32.500 0.20 1 20 3 3 VAL CG1 C 21.100 0.20 2 21 3 3 VAL CG2 C 21.100 0.20 2 22 3 3 VAL N N 121.800 0.20 1 23 4 4 GLU H H 8.520 0.02 1 24 4 4 GLU HA H 4.170 0.02 1 25 4 4 GLU HB2 H 1.890 0.02 2 26 4 4 GLU HG3 H 2.230 0.02 2 27 4 4 GLU C C 176.472 0.20 1 28 4 4 GLU CA C 56.900 0.20 1 29 4 4 GLU CB C 30.100 0.20 1 30 4 4 GLU CG C 36.400 0.20 1 31 4 4 GLU N N 124.733 0.20 1 32 5 5 LYS H H 8.314 0.02 1 33 5 5 LYS HA H 4.200 0.02 1 34 5 5 LYS HB2 H 1.730 0.02 2 35 5 5 LYS HB3 H 1.730 0.02 2 36 5 5 LYS HG2 H 1.340 0.02 2 37 5 5 LYS HG3 H 1.380 0.02 2 38 5 5 LYS HD2 H 1.690 0.02 2 39 5 5 LYS HD3 H 1.700 0.02 2 40 5 5 LYS C C 176.508 0.20 1 41 5 5 LYS CA C 56.500 0.20 1 42 5 5 LYS CB C 32.900 0.20 1 43 5 5 LYS CG C 24.800 0.20 1 44 5 5 LYS CD C 29.100 0.20 1 45 5 5 LYS N N 122.745 0.20 1 46 6 6 LEU H H 8.343 0.02 1 47 6 6 LEU HA H 4.330 0.02 1 48 6 6 LEU HB2 H 1.630 0.02 2 49 6 6 LEU HB3 H 1.630 0.02 2 50 6 6 LEU HG H 1.530 0.02 1 51 6 6 LEU HD1 H 0.810 0.02 2 52 6 6 LEU HD2 H 0.840 0.02 2 53 6 6 LEU C C 178.066 0.20 1 54 6 6 LEU CA C 55.400 0.20 1 55 6 6 LEU CB C 42.300 0.20 1 56 6 6 LEU CG C 27.100 0.20 1 57 6 6 LEU CD1 C 24.800 0.20 2 58 6 6 LEU CD2 C 23.400 0.20 2 59 6 6 LEU N N 123.485 0.20 1 60 7 7 THR H H 8.053 0.02 1 61 7 7 THR HA H 4.230 0.02 1 62 7 7 THR HG2 H 1.180 0.02 1 63 7 7 THR C C 174.793 0.20 1 64 7 7 THR CA C 62.200 0.20 1 65 7 7 THR CB C 70.000 0.20 1 66 7 7 THR CG2 C 21.800 0.20 1 67 7 7 THR N N 114.665 0.20 1 68 8 8 ALA H H 8.417 0.02 1 69 8 8 ALA HA H 4.190 0.02 1 70 8 8 ALA HB H 1.360 0.02 1 71 8 8 ALA C C 178.705 0.20 1 72 8 8 ALA CA C 53.600 0.20 1 73 8 8 ALA CB C 18.700 0.20 1 74 8 8 ALA N N 125.799 0.20 1 75 9 9 ASP H H 8.374 0.02 1 76 9 9 ASP HA H 4.400 0.02 1 77 9 9 ASP HB2 H 2.580 0.02 2 78 9 9 ASP HB3 H 2.580 0.02 2 79 9 9 ASP C C 177.443 0.20 1 80 9 9 ASP CA C 56.500 0.20 1 81 9 9 ASP CB C 40.900 0.20 1 82 9 9 ASP N N 119.136 0.20 1 83 10 10 ALA H H 8.147 0.02 1 84 10 10 ALA HA H 4.100 0.02 1 85 10 10 ALA HB H 1.400 0.02 1 86 10 10 ALA C C 179.763 0.20 1 87 10 10 ALA CA C 54.300 0.20 1 88 10 10 ALA CB C 18.800 0.20 1 89 10 10 ALA N N 123.800 0.20 1 90 11 11 GLU H H 8.209 0.02 1 91 11 11 GLU HA H 4.140 0.02 1 92 11 11 GLU HB2 H 1.980 0.02 2 93 11 11 GLU HB3 H 1.980 0.02 2 94 11 11 GLU HG2 H 2.230 0.02 2 95 11 11 GLU HG3 H 2.230 0.02 2 96 11 11 GLU C C 177.939 0.20 1 97 11 11 GLU CB C 29.500 0.20 1 98 11 11 GLU CG C 36.100 0.20 1 99 11 11 GLU N N 119.474 0.20 1 100 12 12 LEU H H 7.925 0.02 1 101 12 12 LEU HA H 4.080 0.02 1 102 12 12 LEU HB2 H 1.710 0.02 2 103 12 12 LEU HB3 H 1.710 0.02 2 104 12 12 LEU HG H 1.550 0.02 1 105 12 12 LEU HD1 H 0.840 0.02 2 106 12 12 LEU HD2 H 0.860 0.02 2 107 12 12 LEU C C 179.093 0.20 1 108 12 12 LEU CA C 57.100 0.20 1 109 12 12 LEU CB C 41.800 0.20 1 110 12 12 LEU CG C 27.000 0.20 1 111 12 12 LEU CD1 C 27.000 0.20 2 112 12 12 LEU CD2 C 27.000 0.20 2 113 12 12 LEU N N 120.646 0.20 1 114 13 13 GLN H H 8.043 0.02 1 115 13 13 GLN HA H 4.020 0.02 1 116 13 13 GLN HB2 H 2.020 0.02 2 117 13 13 GLN HB3 H 2.020 0.02 2 118 13 13 GLN HG2 H 2.340 0.02 2 119 13 13 GLN HG3 H 2.340 0.02 2 120 13 13 GLN C C 177.282 0.20 1 121 13 13 GLN CA C 57.500 0.20 1 122 13 13 GLN CB C 28.400 0.20 1 123 13 13 GLN CG C 33.700 0.20 1 124 13 13 GLN N N 118.443 0.20 1 125 14 14 ARG H H 7.946 0.02 1 126 14 14 ARG HA H 4.080 0.02 1 127 14 14 ARG HB2 H 1.840 0.02 2 128 14 14 ARG HB3 H 1.840 0.02 2 129 14 14 ARG C C 177.825 0.20 1 130 14 14 ARG CA C 58.300 0.20 1 131 14 14 ARG CB C 30.100 0.20 1 132 14 14 ARG CG C 27.400 0.20 1 133 14 14 ARG N N 120.607 0.20 1 134 15 15 LEU H H 8.037 0.02 1 135 15 15 LEU HA H 4.100 0.02 1 136 15 15 LEU HB2 H 1.510 0.02 2 137 15 15 LEU HB3 H 1.710 0.02 2 138 15 15 LEU HG H 1.690 0.02 1 139 15 15 LEU HD1 H 0.820 0.02 2 140 15 15 LEU HD2 H 0.850 0.02 2 141 15 15 LEU C C 178.568 0.20 1 142 15 15 LEU CA C 56.500 0.20 1 143 15 15 LEU CB C 42.000 0.20 1 144 15 15 LEU CG C 26.800 0.20 1 145 15 15 LEU CD1 C 25.000 0.20 2 146 15 15 LEU CD2 C 23.400 0.20 2 147 15 15 LEU N N 120.522 0.20 1 148 16 16 LYS H H 8.026 0.02 1 149 16 16 LYS HA H 4.070 0.02 1 150 16 16 LYS HB2 H 1.780 0.02 2 151 16 16 LYS HB3 H 1.780 0.02 2 152 16 16 LYS HG2 H 1.360 0.02 2 153 16 16 LYS HG3 H 1.380 0.02 2 154 16 16 LYS HD2 H 1.780 0.02 2 155 16 16 LYS HD3 H 1.780 0.02 2 156 16 16 LYS C C 177.524 0.20 1 157 16 16 LYS CA C 57.800 0.20 1 158 16 16 LYS CB C 32.600 0.20 1 159 16 16 LYS CG C 25.000 0.20 1 160 16 16 LYS N N 120.082 0.20 1 161 17 17 ASN H H 8.228 0.02 1 162 17 17 ASN HA H 4.570 0.02 1 163 17 17 ASN HB2 H 2.790 0.02 2 164 17 17 ASN HB3 H 2.790 0.02 2 165 17 17 ASN CA C 54.000 0.20 1 166 17 17 ASN CB C 38.700 0.20 1 167 17 17 ASN N N 118.679 0.20 1 168 18 18 GLU H H 8.273 0.02 1 169 18 18 GLU HA H 4.140 0.02 1 170 18 18 GLU HB2 H 1.960 0.02 2 171 18 18 GLU HB3 H 1.970 0.02 2 172 18 18 GLU HG2 H 2.280 0.02 2 173 18 18 GLU HG3 H 2.280 0.02 2 174 18 18 GLU C C 176.921 0.20 1 175 18 18 GLU CA C 57.400 0.20 1 176 18 18 GLU CB C 30.100 0.20 1 177 18 18 GLU CG C 36.500 0.20 1 178 18 18 GLU N N 121.021 0.20 1 179 19 19 ARG H H 8.212 0.02 1 180 19 19 ARG HA H 4.220 0.02 1 181 19 19 ARG HB2 H 1.770 0.02 2 182 19 19 ARG HB3 H 1.770 0.02 2 183 19 19 ARG HG2 H 1.560 0.02 2 184 19 19 ARG HG3 H 1.560 0.02 2 185 19 19 ARG HD2 H 3.160 0.02 2 186 19 19 ARG HD3 H 3.160 0.02 2 187 19 19 ARG C C 176.762 0.20 1 188 19 19 ARG CA C 56.600 0.20 1 189 19 19 ARG CB C 30.100 0.20 1 190 19 19 ARG CG C 27.100 0.20 1 191 19 19 ARG CD C 43.300 0.20 1 192 19 19 ARG N N 120.555 0.20 1 193 20 20 HIS H H 8.397 0.02 1 194 20 20 HIS HA H 4.540 0.02 1 195 20 20 HIS HB2 H 3.150 0.02 2 196 20 20 HIS HB3 H 3.150 0.02 2 197 20 20 HIS C C 175.582 0.20 1 198 20 20 HIS CA C 56.700 0.20 1 199 20 20 HIS CB C 29.500 0.20 1 200 20 20 HIS N N 120.528 0.20 1 201 21 21 GLU H H 8.614 0.02 1 202 21 21 GLU HA H 4.110 0.02 1 203 21 21 GLU HB2 H 1.950 0.02 2 204 21 21 GLU HB3 H 1.950 0.02 2 205 21 21 GLU HG2 H 2.240 0.02 2 206 21 21 GLU HG3 H 2.240 0.02 2 207 21 21 GLU C C 177.583 0.20 1 208 21 21 GLU CA C 57.800 0.20 1 209 21 21 GLU CB C 29.900 0.20 1 210 21 21 GLU CG C 36.400 0.20 1 211 21 21 GLU N N 121.597 0.20 1 212 22 22 GLU H H 8.547 0.02 1 213 22 22 GLU HA H 4.070 0.02 1 214 22 22 GLU HB2 H 1.990 0.02 2 215 22 22 GLU HB3 H 1.990 0.02 2 216 22 22 GLU HG2 H 2.250 0.02 2 217 22 22 GLU HG3 H 2.250 0.02 2 218 22 22 GLU C C 177.603 0.20 1 219 22 22 GLU CA C 58.200 0.20 1 220 22 22 GLU CB C 29.900 0.20 1 221 22 22 GLU CG C 36.500 0.20 1 222 22 22 GLU N N 121.441 0.20 1 223 23 23 ALA H H 8.260 0.02 1 224 23 23 ALA HA H 4.160 0.02 1 225 23 23 ALA HB H 1.380 0.02 1 226 23 23 ALA C C 179.599 0.20 1 227 23 23 ALA CA C 53.900 0.20 1 228 23 23 ALA CB C 18.500 0.20 1 229 23 23 ALA N N 123.378 0.20 1 230 24 24 GLU H H 8.185 0.02 1 231 24 24 GLU HA H 4.130 0.02 1 232 24 24 GLU HB2 H 1.980 0.02 2 233 24 24 GLU HB3 H 1.980 0.02 2 234 24 24 GLU HG2 H 2.160 0.02 2 235 24 24 GLU HG3 H 2.160 0.02 2 236 24 24 GLU CA C 58.000 0.20 1 237 24 24 GLU CB C 29.800 0.20 1 238 24 24 GLU CG C 36.200 0.20 1 239 24 24 GLU N N 119.803 0.20 1 240 25 25 LEU H H 7.987 0.02 1 241 25 25 LEU CA C 57.200 0.20 1 242 25 25 LEU CB C 41.600 0.20 1 243 25 25 LEU N N 120.649 0.20 1 244 26 26 GLU HA H 4.010 0.02 1 245 26 26 GLU HB2 H 1.990 0.02 2 246 26 26 GLU HB3 H 1.990 0.02 2 247 26 26 GLU HG2 H 2.240 0.02 2 248 26 26 GLU HG3 H 2.240 0.02 2 249 26 26 GLU C C 178.324 0.20 1 250 26 26 GLU CA C 58.400 0.20 1 251 26 26 GLU CB C 29.500 0.20 1 252 26 26 GLU CG C 36.200 0.20 1 253 27 27 ARG H H 8.031 0.02 1 254 27 27 ARG HA H 4.090 0.02 1 255 27 27 ARG HB2 H 1.820 0.02 2 256 27 27 ARG HB3 H 1.820 0.02 2 257 27 27 ARG C C 178.036 0.20 1 258 27 27 ARG CA C 58.400 0.20 1 259 27 27 ARG CB C 30.000 0.20 1 260 27 27 ARG CG C 27.300 0.20 1 261 27 27 ARG CD C 43.300 0.20 1 262 27 27 ARG N N 121.509 0.20 1 263 28 28 LEU H H 8.144 0.02 1 264 28 28 LEU HA H 4.080 0.02 1 265 28 28 LEU HB2 H 1.720 0.02 2 266 28 28 LEU HB3 H 1.720 0.02 2 267 28 28 LEU HG H 1.720 0.02 1 268 28 28 LEU HD1 H 0.810 0.02 2 269 28 28 LEU HD2 H 0.840 0.02 2 270 28 28 LEU C C 179.221 0.20 1 271 28 28 LEU CA C 58.300 0.20 1 272 28 28 LEU CB C 41.900 0.20 1 273 28 28 LEU CG C 27.100 0.20 1 274 28 28 LEU CD1 C 26.900 0.20 2 275 28 28 LEU CD2 C 26.900 0.20 2 276 28 28 LEU N N 120.612 0.20 1 277 29 29 LYS H H 8.063 0.02 1 278 29 29 LYS HA H 4.100 0.02 1 279 29 29 LYS HB2 H 1.820 0.02 2 280 29 29 LYS HB3 H 1.820 0.02 2 281 29 29 LYS HG2 H 1.490 0.02 2 282 29 29 LYS HG3 H 1.490 0.02 2 283 29 29 LYS HD2 H 1.820 0.02 2 284 29 29 LYS HD3 H 1.820 0.02 2 285 29 29 LYS C C 178.299 0.20 1 286 29 29 LYS CA C 58.300 0.20 1 287 29 29 LYS CB C 32.600 0.20 1 288 29 29 LYS CG C 25.100 0.20 1 289 29 29 LYS CD C 29.500 0.20 1 290 29 29 LYS N N 120.657 0.20 1 291 30 30 SER H H 8.166 0.02 1 292 30 30 SER HA H 4.260 0.02 1 293 30 30 SER HB2 H 3.910 0.02 2 294 30 30 SER HB3 H 3.910 0.02 2 295 30 30 SER C C 175.828 0.20 1 296 30 30 SER CA C 60.000 0.20 1 297 30 30 SER CB C 63.500 0.20 1 298 30 30 SER N N 116.423 0.20 1 299 31 31 GLU H H 8.354 0.02 1 300 31 31 GLU HA H 4.140 0.02 1 301 31 31 GLU HB2 H 1.970 0.02 2 302 31 31 GLU HB3 H 1.970 0.02 2 303 31 31 GLU HG2 H 2.180 0.02 2 304 31 31 GLU HG3 H 2.180 0.02 2 305 31 31 GLU C C 177.662 0.20 1 306 31 31 GLU CA C 57.900 0.20 1 307 31 31 GLU CB C 29.800 0.20 1 308 31 31 GLU CG C 36.500 0.20 1 309 31 31 GLU N N 122.538 0.20 1 310 32 32 ALA H H 8.067 0.02 1 311 32 32 ALA HA H 4.170 0.02 1 312 32 32 ALA HB H 1.390 0.02 1 313 32 32 ALA C C 178.529 0.20 1 314 32 32 ALA CA C 53.600 0.20 1 315 32 32 ALA CB C 18.600 0.20 1 316 32 32 ALA N N 123.472 0.20 1 317 33 33 ALA H H 8.056 0.02 1 318 33 33 ALA HA H 4.180 0.02 1 319 33 33 ALA HB H 1.390 0.02 1 320 33 33 ALA C C 178.883 0.20 1 321 33 33 ALA CA C 53.600 0.20 1 322 33 33 ALA CB C 18.700 0.20 1 323 33 33 ALA N N 121.892 0.20 1 324 34 34 ASP H H 8.143 0.02 1 325 34 34 ASP HA H 4.470 0.02 1 326 34 34 ASP HB2 H 2.630 0.02 2 327 34 34 ASP HB3 H 2.630 0.02 2 328 34 34 ASP C C 177.190 0.20 1 329 34 34 ASP CA C 54.300 0.20 1 330 34 34 ASP CB C 41.000 0.20 1 331 34 34 ASP N N 118.926 0.20 1 332 35 35 HIS H H 8.215 0.02 1 333 35 35 HIS HA H 4.350 0.02 1 334 35 35 HIS HB2 H 3.220 0.02 2 335 35 35 HIS HB3 H 3.220 0.02 2 336 35 35 HIS C C 176.073 0.20 1 337 35 35 HIS CA C 57.900 0.20 1 338 35 35 HIS CB C 29.200 0.20 1 339 35 35 HIS N N 119.072 0.20 1 340 36 36 ASP H H 8.430 0.02 1 341 36 36 ASP HA H 4.390 0.02 1 342 36 36 ASP HB2 H 2.660 0.02 2 343 36 36 ASP HB3 H 2.660 0.02 2 344 36 36 ASP C C 177.653 0.20 1 345 36 36 ASP CA C 55.900 0.20 1 346 36 36 ASP CB C 40.500 0.20 1 347 36 36 ASP N N 120.315 0.20 1 348 37 37 LYS H H 8.115 0.02 1 349 37 37 LYS HA H 4.110 0.02 1 350 37 37 LYS HB2 H 1.840 0.02 2 351 37 37 LYS HB3 H 1.840 0.02 2 352 37 37 LYS HG2 H 1.380 0.02 2 353 37 37 LYS HG3 H 1.380 0.02 2 354 37 37 LYS HD2 H 1.820 0.02 2 355 37 37 LYS HD3 H 1.820 0.02 2 356 37 37 LYS C C 177.872 0.20 1 357 37 37 LYS CA C 58.100 0.20 1 358 37 37 LYS CB C 32.500 0.20 1 359 37 37 LYS CG C 24.900 0.20 1 360 37 37 LYS N N 122.201 0.20 1 361 38 38 LYS H H 8.181 0.02 1 362 38 38 LYS HA H 4.080 0.02 1 363 38 38 LYS HB2 H 1.770 0.02 2 364 38 38 LYS HB3 H 1.770 0.02 2 365 38 38 LYS HG2 H 1.420 0.02 2 366 38 38 LYS HG3 H 1.420 0.02 2 367 38 38 LYS HD2 H 1.770 0.02 2 368 38 38 LYS HD3 H 1.770 0.02 2 369 38 38 LYS HE2 H 2.790 0.02 2 370 38 38 LYS HE3 H 2.790 0.02 2 371 38 38 LYS CA C 57.900 0.20 1 372 38 38 LYS CB C 32.300 0.20 1 373 38 38 LYS CG C 25.200 0.20 1 374 38 38 LYS N N 120.768 0.20 1 375 39 39 GLU H H 8.273 0.02 1 376 39 39 GLU HA H 4.080 0.02 1 377 39 39 GLU HB2 H 1.910 0.02 2 378 39 39 GLU HB3 H 1.910 0.02 2 379 39 39 GLU HG2 H 2.130 0.02 2 380 39 39 GLU HG3 H 2.130 0.02 2 381 39 39 GLU C C 177.671 0.20 1 382 39 39 GLU CA C 57.900 0.20 1 383 39 39 GLU CB C 29.800 0.20 1 384 39 39 GLU CG C 36.100 0.20 1 385 39 39 GLU N N 121.000 0.20 1 386 40 40 ALA H H 8.111 0.02 1 387 40 40 ALA HA H 4.080 0.02 1 388 40 40 ALA HB H 1.380 0.02 1 389 40 40 ALA C C 179.745 0.20 1 390 40 40 ALA CA C 54.000 0.20 1 391 40 40 ALA CB C 18.400 0.20 1 392 40 40 ALA N N 123.123 0.20 1 393 41 41 GLU H H 8.143 0.02 1 394 41 41 GLU HA H 4.040 0.02 1 395 41 41 GLU HB2 H 1.980 0.02 2 396 41 41 GLU HB3 H 1.980 0.02 2 397 41 41 GLU HG2 H 2.160 0.02 2 398 41 41 GLU HG3 H 2.160 0.02 2 399 41 41 GLU C C 177.790 0.20 1 400 41 41 GLU CA C 57.800 0.20 1 401 41 41 GLU CB C 30.000 0.20 1 402 41 41 GLU CG C 36.600 0.20 1 403 41 41 GLU N N 119.359 0.20 1 404 42 42 ARG H H 8.059 0.02 1 405 42 42 ARG HA H 4.080 0.02 1 406 42 42 ARG HB2 H 1.800 0.02 2 407 42 42 ARG HB3 H 1.800 0.02 2 408 42 42 ARG HG2 H 1.540 0.02 2 409 42 42 ARG HG3 H 1.540 0.02 2 410 42 42 ARG C C 177.808 0.20 1 411 42 42 ARG CA C 58.100 0.20 1 412 42 42 ARG CB C 30.200 0.20 1 413 42 42 ARG CG C 27.200 0.20 1 414 42 42 ARG CD C 43.300 0.20 1 415 42 42 ARG N N 121.211 0.20 1 416 43 43 LYS H H 8.224 0.02 1 417 43 43 LYS HA H 4.060 0.02 1 418 43 43 LYS HB2 H 1.760 0.02 2 419 43 43 LYS HB3 H 1.760 0.02 2 420 43 43 LYS HG2 H 1.420 0.02 2 421 43 43 LYS HG3 H 1.420 0.02 2 422 43 43 LYS HD2 H 1.760 0.02 2 423 43 43 LYS HD3 H 1.760 0.02 2 424 43 43 LYS C C 177.347 0.20 1 425 43 43 LYS CA C 57.700 0.20 1 426 43 43 LYS CB C 32.600 0.20 1 427 43 43 LYS CG C 24.900 0.20 1 428 43 43 LYS CD C 29.000 0.20 1 429 43 43 LYS N N 121.192 0.20 1 430 44 44 ALA H H 8.005 0.02 1 431 44 44 ALA HA H 4.160 0.02 1 432 44 44 ALA HB H 1.360 0.02 1 433 44 44 ALA C C 178.819 0.20 1 434 44 44 ALA CA C 53.500 0.20 1 435 44 44 ALA CB C 18.500 0.20 1 436 44 44 ALA N N 122.591 0.20 1 437 45 45 LEU H H 7.859 0.02 1 438 45 45 LEU HA H 4.180 0.02 1 439 45 45 LEU HB2 H 1.670 0.02 2 440 45 45 LEU HB3 H 1.670 0.02 2 441 45 45 LEU HG H 1.570 0.02 1 442 45 45 LEU HD1 H 0.820 0.02 2 443 45 45 LEU HD2 H 0.850 0.02 2 444 45 45 LEU C C 178.216 0.20 1 445 45 45 LEU CA C 56.000 0.20 1 446 45 45 LEU CB C 42.300 0.20 1 447 45 45 LEU CG C 27.000 0.20 1 448 45 45 LEU CD1 C 24.800 0.20 2 449 45 45 LEU CD2 C 24.800 0.20 2 450 45 45 LEU N N 119.609 0.20 1 451 46 46 GLU H H 8.131 0.02 1 452 46 46 GLU HA H 4.100 0.02 1 453 46 46 GLU HB2 H 1.970 0.02 2 454 46 46 GLU HB3 H 1.970 0.02 2 455 46 46 GLU HG2 H 2.220 0.02 2 456 46 46 GLU HG3 H 2.240 0.02 2 457 46 46 GLU C C 177.045 0.20 1 458 46 46 GLU CA C 57.400 0.20 1 459 46 46 GLU CB C 30.100 0.20 1 460 46 46 GLU CG C 36.500 0.20 1 461 46 46 GLU N N 120.151 0.20 1 462 47 47 ASP H H 8.244 0.02 1 463 47 47 ASP HA H 4.490 0.02 1 464 47 47 ASP HB2 H 2.590 0.02 2 465 47 47 ASP HB3 H 2.590 0.02 2 466 47 47 ASP C C 176.449 0.20 1 467 47 47 ASP CA C 58.000 0.20 1 468 47 47 ASP CB C 40.900 0.20 1 469 47 47 ASP N N 120.624 0.20 1 470 48 48 LYS H H 7.993 0.02 1 471 48 48 LYS HA H 4.200 0.02 1 472 48 48 LYS HB2 H 1.770 0.02 2 473 48 48 LYS HB3 H 1.770 0.02 2 474 48 48 LYS HG2 H 1.390 0.02 2 475 48 48 LYS HG3 H 1.390 0.02 2 476 48 48 LYS HD2 H 1.770 0.02 2 477 48 48 LYS HD3 H 1.770 0.02 2 478 48 48 LYS C C 176.686 0.20 1 479 48 48 LYS CA C 56.400 0.20 1 480 48 48 LYS CB C 32.700 0.20 1 481 48 48 LYS CG C 24.500 0.20 1 482 48 48 LYS CD C 29.100 0.20 1 483 48 48 LYS N N 120.914 0.20 1 484 49 49 LEU H H 8.167 0.02 1 485 49 49 LEU HA H 4.210 0.02 1 486 49 49 LEU HB2 H 1.600 0.02 2 487 49 49 LEU HB3 H 1.600 0.02 2 488 49 49 LEU HG H 1.500 0.02 1 489 49 49 LEU HD1 H 0.810 0.02 2 490 49 49 LEU HD2 H 0.840 0.02 2 491 49 49 LEU C C 177.133 0.20 1 492 49 49 LEU CA C 55.200 0.20 1 493 49 49 LEU CB C 42.200 0.20 1 494 49 49 LEU CG C 26.800 0.20 1 495 49 49 LEU CD1 C 24.800 0.20 2 496 49 49 LEU CD2 C 23.300 0.20 2 497 49 49 LEU N N 122.743 0.20 1 498 50 50 ALA H H 8.047 0.02 1 499 50 50 ALA HA H 4.190 0.02 1 500 50 50 ALA HB H 1.240 0.02 1 501 50 50 ALA CA C 52.200 0.20 1 502 50 50 ALA CB C 19.200 0.20 1 503 50 50 ALA N N 123.972 0.20 1 504 51 51 ASP H H 8.099 0.02 1 505 51 51 ASP HA H 4.470 0.02 1 506 51 51 ASP HB2 H 2.420 0.02 2 507 51 51 ASP HB3 H 2.420 0.02 2 508 51 51 ASP C C 174.788 0.20 1 509 51 51 ASP CA C 54.900 0.20 1 510 51 51 ASP CB C 41.200 0.20 1 511 51 51 ASP N N 119.708 0.20 1 512 52 52 TYR H H 7.495 0.02 1 513 52 52 TYR C C 180.300 0.20 1 514 52 52 TYR CA C 59.060 0.20 1 515 52 52 TYR N N 124.396 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 30600 >> _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 >># 2016-09-19T13:30:49 yyuan1 >># DU=C:/Bruker/TopSpin3.5pl5/examdata, USER=yyuan1@ESC302642, NAME=VEK50-RH2-DL, EXPNO=2, PROCNO=1 >># Manually picked peaks >> >> # F2# F1# F2[ppm] F1[ppm] Intensity Annotation >> >> 0 391.8 603.8 8.1663 116.4279 3495648.62 >> 1 413.0 664.5 8.0522 114.6492 4519495.38 >> 2 348.8 463.9 8.3973 120.5268 1497842.08 >> 3 382.7 513.6 8.2153 119.0701 2058899.34 >> 4 380.6 528.5 8.2262 118.6356 2814368.43 >> 5 342.8 471.2 8.4297 120.3135 3215270.99 >> 6 308.5 427.5 8.6137 121.5953 3376861.41 >> 7 449.6 498.8 7.8557 119.5058 3615717.77 >> 8 396.0 518.6 8.1435 118.9243 3834219.27 >> 9 388.9 490.9 8.1816 119.7378 3834225.44 >> 10 360.0 419.9 8.3370 121.8170 3858353.30 >> 11 388.4 488.7 8.1845 119.8015 3871862.09 >> 12 404.3 502.8 8.0992 119.3869 3879385.65 >> 13 411.0 459.5 8.0629 120.6552 3882345.35 >> 14 396.1 503.8 8.1433 119.3574 3962756.58 >> 15 353.9 514.9 8.3700 119.0345 4043531.57 >> 16 401.3 406.8 8.1154 122.1997 4123917.30 >> 17 320.8 432.8 8.5474 121.4395 4201974.58 >> 18 396.0 461.1 8.1436 120.6103 4205161.28 >> 19 448.9 495.3 7.8594 119.6071 4213495.12 >> 20 381.0 441.3 8.2241 121.1908 4215135.46 >> 21 356.8 395.4 8.3543 122.5364 4237832.79 >> 22 383.2 463.0 8.2123 120.5538 4267494.83 >> 23 417.1 430.9 8.0303 121.4959 4298075.30 >> 24 418.0 478.5 8.0253 120.0991 4321956.44 >> 25 412.2 416.2 8.0564 121.9254 4343774.68 >> 26 374.3 366.7 8.2602 123.3768 4363658.90 >> 27 389.1 455.8 8.1808 120.7664 4399829.92 >> 28 412.0 440.0 8.0578 121.2292 4412700.46 >> 29 398.9 478.8 8.1280 120.0924 4425842.52 >> 30 374.7 369.4 8.2580 123.2967 4437361.60 >> 31 345.2 284.0 8.4166 125.7981 4445682.82 >> 32 410.2 363.5 8.0673 123.4707 4522697.59 >> 33 432.8 461.2 7.9461 120.6053 4569283.40 >> 34 414.8 535.1 8.0429 118.4409 4571144.22 >> 35 421.9 393.1 8.0048 122.6017 4576049.20 >> 36 415.9 464.1 8.0367 120.5207 4691753.15 >> 37 402.0 375.4 8.1113 123.1215 4713412.13 >> 38 353.1 511.4 8.3740 119.1342 4831570.65 >> 39 436.7 459.9 7.9252 120.6446 4853987.52 >> 40 364.1 387.4 8.3149 122.7703 4898121.87 >> 41 383.9 499.9 8.2089 119.4720 4938755.19 >> 42 377.8 461.6 8.2417 120.5944 4964751.72 >> 43 377.2 460.0 8.2444 120.6428 5102808.30 >> 44 424.1 451.5 7.9927 120.8923 5168005.03 >> 45 395.6 353.4 8.1456 123.7645 5311649.77 >> 46 358.9 363.0 8.3430 123.4839 5660818.53 >> 47 325.9 320.5 8.5202 124.7311 5815637.79 >> 48 391.6 388.4 8.1671 122.7413 5890284.30 >> 49 516.8 331.9 7.4947 124.3944 6280152.49 >> 50 404.1 491.2 8.0999 119.7278 6682237.56 >> 51 414.1 346.4 8.0467 123.9710 6801004.56 >> 52 424.7 455.6 7.9896 120.7697 6818660.06 >> 53 371.8 447.1 8.2737 121.0187 6841324.20 >> 54 490.8 739.1 7.6343 112.4640 5338190.50 >> 55 516.0 732.1 7.4990 112.6679 5131119.00 >> 56 629.7 732.1 6.8884 112.6679 3916320.12 >> 57 621.1 738.4 6.9346 112.4838 4018346.06 >>; >> >> 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 . . 11 ppm . . . 4.7 . . 30600 1 >> 2 . . N 15 N . . 30 ppm . . . 119 . . 30600 1 >> >> stop_ >> >>save_ >> ; save_