data_30271 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of VKK38 bound to plasminogen kringle 2 ; _BMRB_accession_number 30271 _BMRB_flat_file_name bmr30271.str _Entry_type original _Submission_date 2017-03-10 _Accession_date 2017-03-10 _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. . . 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" 144 "13C chemical shifts" 133 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-22 update BMRB 'update entry citation' 2017-07-20 original author 'original release' stop_ _Original_release_date 2017-06-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformationally organized lysine isosteres in Streptococcus pyogenes M protein mediate direct high-affinity binding to human plasminogen ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28724633 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yuan Yue . . 2 Zajicek Jaroslav . . 3 Qiu Cunjia . . 4 Chandrahas Vishwanatha . . 5 Lee Shaun W. . 6 Ploplis Victoria A. . 7 Castellino Francis J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 292 _Journal_issue 36 _Journal_ISSN 1083-351X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15016 _Page_last 15027 _Year 2017 _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 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'M protein' _Molecular_mass 4892.360 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; GSVKKLNDEVALERLKNERH VHDEEVELERLKNERHDHDY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 VAL 4 4 LYS 5 5 LYS 6 6 LEU 7 7 ASN 8 8 ASP 9 9 GLU 10 10 VAL 11 11 ALA 12 12 LEU 13 13 GLU 14 14 ARG 15 15 LEU 16 16 LYS 17 17 ASN 18 18 GLU 19 19 ARG 20 20 HIS 21 21 VAL 22 22 HIS 23 23 ASP 24 24 GLU 25 25 GLU 26 26 VAL 27 27 GLU 28 28 LEU 29 29 GLU 30 30 ARG 31 31 LEU 32 32 LYS 33 33 ASN 34 34 GLU 35 35 ARG 36 36 HIS 37 37 ASP 38 38 HIS 39 39 ASP 40 40 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 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' . Escherichia coli . PET-15B . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-13C; U-15N] VKK38, 2.5 mM Kringle2, 20 mM [U-100% 2H] BisTris-d19, 0.2 mM DSS, 2 mM EDTA, 3 mM sodium azide, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling BisTris-d19 20 mM '[U-100% 2H]' DSS 0.2 mM 'natural abundance' EDTA 2 mM 'natural abundance' Kringle2 2.5 mM 'natural abundance' $entity_1 1.0 mM '[U-13C; U-15N]' 'sodium azide' 3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TALOS-N _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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 Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_15N_HSQC-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N HSQC-NOESY' _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 6.7 . 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 . . . 0.2514419530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' 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' '3D HNCO' '3D C(CO)NH' '3D CBCA(CO)NH' '3D HNCA' '2D 1H-13C HSQC aromatic' '3D 15N HSQC-NOESY' 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 3.842 0.02 1 2 1 1 GLY HA3 H 3.842 0.02 1 3 1 1 GLY CA C 43.884 0.20 1 4 2 2 SER HA H 4.504 0.02 1 5 2 2 SER HB2 H 3.804 0.02 2 6 2 2 SER HB3 H 3.804 0.02 2 7 2 2 SER C C 174.587 0.20 1 8 2 2 SER CA C 58.220 0.20 1 9 2 2 SER CB C 64.119 0.20 1 10 3 3 VAL H H 8.317 0.02 1 11 3 3 VAL HA H 4.069 0.02 1 12 3 3 VAL HB H 2.014 0.02 1 13 3 3 VAL HG1 H 0.873 0.02 1 14 3 3 VAL HG2 H 0.873 0.02 1 15 3 3 VAL C C 176.155 0.20 1 16 3 3 VAL CA C 62.537 0.20 1 17 3 3 VAL CB C 32.722 0.20 1 18 3 3 VAL CG1 C 21.272 0.20 2 19 3 3 VAL CG2 C 21.272 0.20 2 20 3 3 VAL N N 122.402 0.20 1 21 4 4 LYS H H 8.420 0.02 1 22 4 4 LYS HA H 4.192 0.02 1 23 4 4 LYS HB2 H 1.684 0.02 2 24 4 4 LYS HG2 H 1.342 0.02 2 25 4 4 LYS HG3 H 1.342 0.02 2 26 4 4 LYS C C 176.296 0.20 1 27 4 4 LYS CA C 56.507 0.20 1 28 4 4 LYS CB C 32.940 0.20 1 29 4 4 LYS CG C 24.884 0.20 1 30 4 4 LYS N N 125.837 0.20 1 31 5 5 LYS H H 8.338 0.02 1 32 5 5 LYS HA H 4.253 0.02 1 33 5 5 LYS HB2 H 1.716 0.02 2 34 5 5 LYS HB3 H 1.716 0.02 2 35 5 5 LYS HG2 H 1.352 0.02 2 36 5 5 LYS HG3 H 1.352 0.02 2 37 5 5 LYS HD2 H 0.924 0.02 2 38 5 5 LYS C C 176.422 0.20 1 39 5 5 LYS CA C 56.427 0.20 1 40 5 5 LYS CB C 33.240 0.20 1 41 5 5 LYS CG C 24.885 0.20 1 42 5 5 LYS N N 123.031 0.20 1 43 6 6 LEU H H 8.394 0.02 1 44 6 6 LEU HA H 4.261 0.02 1 45 6 6 LEU HB2 H 1.595 0.02 2 46 6 6 LEU HB3 H 1.595 0.02 2 47 6 6 LEU HD1 H 0.938 0.02 2 48 6 6 LEU HD2 H 0.938 0.02 2 49 6 6 LEU C C 177.383 0.20 1 50 6 6 LEU CA C 55.080 0.20 1 51 6 6 LEU CB C 42.853 0.20 1 52 6 6 LEU N N 123.979 0.20 1 53 7 7 ASN H H 8.550 0.02 1 54 7 7 ASN HA H 4.520 0.02 1 55 7 7 ASN HB2 H 2.844 0.02 2 56 7 7 ASN HB3 H 2.844 0.02 2 57 7 7 ASN C C 176.158 0.20 1 58 7 7 ASN CA C 54.476 0.20 1 59 7 7 ASN CB C 38.708 0.20 1 60 7 7 ASN N N 118.782 0.20 1 61 8 8 ASP H H 8.647 0.02 1 62 8 8 ASP HA H 4.537 0.02 1 63 8 8 ASP HB2 H 2.579 0.02 2 64 8 8 ASP HB3 H 2.579 0.02 2 65 8 8 ASP C C 177.162 0.20 1 66 8 8 ASP CA C 56.618 0.20 1 67 8 8 ASP CB C 41.005 0.20 1 68 8 8 ASP N N 120.026 0.20 1 69 9 9 GLU H H 8.370 0.02 1 70 9 9 GLU HA H 4.537 0.02 1 71 9 9 GLU HB2 H 2.579 0.02 2 72 9 9 GLU HB3 H 2.579 0.02 2 73 9 9 GLU CA C 59.477 0.20 1 74 9 9 GLU CB C 30.309 0.20 1 75 9 9 GLU CG C 36.390 0.20 1 76 9 9 GLU N N 120.770 0.20 1 77 10 10 VAL HA H 3.859 0.02 1 78 10 10 VAL HB H 2.186 0.02 1 79 10 10 VAL HG1 H 1.064 0.02 1 80 10 10 VAL HG2 H 1.064 0.02 1 81 10 10 VAL C C 178.427 0.20 1 82 10 10 VAL CA C 65.944 0.20 1 83 10 10 VAL CB C 31.768 0.20 1 84 10 10 VAL CG1 C 22.650 0.20 2 85 10 10 VAL CG2 C 22.650 0.20 2 86 11 11 ALA H H 7.879 0.02 1 87 11 11 ALA HA H 4.204 0.02 1 88 11 11 ALA HB H 1.626 0.02 1 89 11 11 ALA C C 180.878 0.20 1 90 11 11 ALA CA C 55.240 0.20 1 91 11 11 ALA CB C 17.990 0.20 1 92 11 11 ALA N N 123.206 0.20 1 93 12 12 LEU H H 8.168 0.02 1 94 12 12 LEU HA H 4.199 0.02 1 95 12 12 LEU HD1 H 0.819 0.02 2 96 12 12 LEU HD2 H 0.819 0.02 2 97 12 12 LEU C C 177.600 0.20 1 98 12 12 LEU CA C 58.272 0.20 1 99 12 12 LEU CB C 41.590 0.20 1 100 12 12 LEU CG C 27.490 0.20 1 101 12 12 LEU CD1 C 22.670 0.20 2 102 12 12 LEU CD2 C 22.670 0.20 2 103 12 12 LEU N N 118.187 0.20 1 104 13 13 GLU H H 7.790 0.02 1 105 13 13 GLU HB2 H 1.658 0.20 2 106 13 13 GLU HG2 H 2.208 0.20 2 107 13 13 GLU C C 180.183 0.20 1 108 13 13 GLU CA C 59.802 0.20 1 109 13 13 GLU CB C 29.490 0.20 1 110 13 13 GLU CG C 35.880 0.20 1 111 13 13 GLU N N 120.620 0.20 1 112 14 14 ARG H H 8.518 0.02 1 113 14 14 ARG HA H 4.069 0.02 1 114 14 14 ARG HB2 H 2.153 0.02 2 115 14 14 ARG C C 180.419 0.20 1 116 14 14 ARG CA C 58.176 0.20 1 117 14 14 ARG N N 121.156 0.20 1 118 15 15 LEU H H 8.574 0.02 1 119 15 15 LEU HA H 4.131 0.02 1 120 15 15 LEU C C 178.565 0.20 1 121 15 15 LEU CA C 60.330 0.20 1 122 15 15 LEU CB C 41.730 0.20 1 123 15 15 LEU N N 123.694 0.20 1 124 16 16 LYS H H 8.232 0.02 1 125 16 16 LYS HA H 4.168 0.02 1 126 16 16 LYS HE2 H 2.723 0.02 2 127 16 16 LYS C C 177.969 0.20 1 128 16 16 LYS CA C 56.219 0.20 1 129 16 16 LYS CB C 30.143 0.20 1 130 16 16 LYS N N 117.441 0.20 1 131 17 17 ASN H H 8.063 0.02 1 132 17 17 ASN HA H 4.492 0.02 1 133 17 17 ASN C C 179.026 0.20 1 134 17 17 ASN CA C 59.470 0.20 1 135 17 17 ASN CB C 37.987 0.20 1 136 17 17 ASN N N 120.260 0.20 1 137 18 18 GLU H H 7.927 0.02 1 138 18 18 GLU HA H 4.231 0.02 1 139 18 18 GLU C C 178.708 0.20 1 140 18 18 GLU CA C 59.380 0.20 1 141 18 18 GLU CB C 30.060 0.20 1 142 18 18 GLU N N 119.954 0.20 1 143 19 19 ARG H H 7.796 0.02 1 144 19 19 ARG HA H 4.059 0.20 1 145 19 19 ARG HB2 H 1.973 0.20 2 146 19 19 ARG HB3 H 2.021 0.20 2 147 19 19 ARG CA C 59.683 0.20 1 148 19 19 ARG CB C 29.572 0.20 1 149 19 19 ARG CG C 35.790 0.20 1 150 19 19 ARG N N 119.108 0.20 1 151 20 20 HIS H H 8.059 0.20 1 152 20 20 HIS HA H 4.660 0.02 1 153 20 20 HIS HB2 H 3.360 0.02 2 154 20 20 HIS HB3 H 3.360 0.02 2 155 20 20 HIS C C 177.922 0.20 1 156 20 20 HIS CA C 59.300 0.20 1 157 20 20 HIS CB C 32.480 0.20 1 158 20 20 HIS N N 121.049 0.20 1 159 21 21 VAL H H 8.586 0.02 1 160 21 21 VAL HA H 4.117 0.02 1 161 21 21 VAL HB H 2.746 0.02 1 162 21 21 VAL C C 177.372 0.20 1 163 21 21 VAL CA C 65.949 0.20 1 164 21 21 VAL CB C 38.714 0.20 1 165 21 21 VAL CG1 C 22.860 0.20 2 166 21 21 VAL CG2 C 22.860 0.20 2 167 21 21 VAL N N 121.154 0.20 1 168 22 22 HIS H H 8.245 0.02 1 169 22 22 HIS HA H 4.655 0.02 1 170 22 22 HIS HB2 H 3.365 0.02 2 171 22 22 HIS HB3 H 3.365 0.02 2 172 22 22 HIS C C 176.573 0.20 1 173 22 22 HIS CA C 59.537 0.20 1 174 22 22 HIS N N 119.976 0.20 1 175 23 23 ASP H H 7.754 0.02 1 176 23 23 ASP HA H 4.523 0.02 1 177 23 23 ASP HB2 H 2.980 0.02 2 178 23 23 ASP HB3 H 2.786 0.02 2 179 23 23 ASP C C 179.217 0.20 1 180 23 23 ASP CA C 57.332 0.20 1 181 23 23 ASP CB C 40.428 0.20 1 182 23 23 ASP N N 118.741 0.20 1 183 24 24 GLU H H 8.230 0.02 1 184 24 24 GLU HA H 4.463 0.02 1 185 24 24 GLU C C 177.911 0.20 1 186 24 24 GLU CA C 60.150 0.20 1 187 24 24 GLU CB C 30.330 0.20 1 188 24 24 GLU CG C 36.900 0.20 1 189 24 24 GLU N N 122.440 0.20 1 190 25 25 GLU H H 8.500 0.02 1 191 25 25 GLU HA H 4.128 0.02 1 192 25 25 GLU HB2 H 2.137 0.02 2 193 25 25 GLU HB3 H 2.137 0.02 2 194 25 25 GLU HG2 H 2.469 0.02 2 195 25 25 GLU HG3 H 2.469 0.02 2 196 25 25 GLU C C 180.335 0.20 1 197 25 25 GLU CA C 59.663 0.20 1 198 25 25 GLU CB C 29.140 0.20 1 199 25 25 GLU CG C 36.850 0.20 1 200 25 25 GLU N N 118.028 0.20 1 201 26 26 VAL H H 8.179 0.02 1 202 26 26 VAL HA H 3.775 0.02 1 203 26 26 VAL HB H 2.144 0.02 1 204 26 26 VAL HG1 H 0.933 0.02 2 205 26 26 VAL HG2 H 0.933 0.02 2 206 26 26 VAL C C 178.904 0.20 1 207 26 26 VAL CA C 66.322 0.20 1 208 26 26 VAL CB C 32.160 0.20 1 209 26 26 VAL CG1 C 22.450 0.20 2 210 26 26 VAL CG2 C 22.450 0.20 2 211 26 26 VAL N N 120.498 0.20 1 212 27 27 GLU H H 7.853 0.02 1 213 27 27 GLU HA H 4.552 0.02 1 214 27 27 GLU C C 178.679 0.20 1 215 27 27 GLU CA C 58.758 0.20 1 216 27 27 GLU CB C 29.140 0.20 1 217 27 27 GLU CG C 35.610 0.20 1 218 27 27 GLU N N 122.155 0.20 1 219 28 28 LEU H H 8.503 0.02 1 220 28 28 LEU HA H 4.140 0.02 1 221 28 28 LEU HG H 1.422 0.02 1 222 28 28 LEU HD1 H 0.811 0.02 2 223 28 28 LEU HD2 H 0.811 0.02 2 224 28 28 LEU C C 177.980 0.20 1 225 28 28 LEU CA C 58.583 0.20 1 226 28 28 LEU CB C 42.320 0.20 1 227 28 28 LEU N N 120.080 0.20 1 228 29 29 GLU H H 7.872 0.02 1 229 29 29 GLU HA H 4.158 0.02 1 230 29 29 GLU HG2 H 2.170 0.02 2 231 29 29 GLU C C 179.671 0.20 1 232 29 29 GLU CA C 59.683 0.20 1 233 29 29 GLU CB C 29.260 0.20 1 234 29 29 GLU CG C 35.780 0.20 1 235 29 29 GLU N N 119.767 0.20 1 236 30 30 ARG H H 8.059 0.02 1 237 30 30 ARG HA H 4.184 0.02 1 238 30 30 ARG C C 180.465 0.20 1 239 30 30 ARG CA C 58.263 0.20 1 240 30 30 ARG N N 121.049 0.20 1 241 31 31 LEU H H 8.427 0.02 1 242 31 31 LEU HA H 4.236 0.02 1 243 31 31 LEU C C 178.477 0.20 1 244 31 31 LEU CA C 60.007 0.20 1 245 31 31 LEU CB C 38.190 0.20 1 246 31 31 LEU N N 123.299 0.20 1 247 32 32 LYS H H 8.135 0.02 1 248 32 32 LYS HA H 4.376 0.02 1 249 32 32 LYS HB2 H 2.869 0.02 2 250 32 32 LYS HB3 H 2.869 0.02 2 251 32 32 LYS C C 177.999 0.20 1 252 32 32 LYS CA C 56.614 0.20 1 253 32 32 LYS CB C 29.910 0.20 1 254 32 32 LYS N N 123.299 0.20 1 255 33 33 ASN H H 8.126 0.02 1 256 33 33 ASN HA H 4.029 0.02 1 257 33 33 ASN HB2 H 2.592 0.02 2 258 33 33 ASN HB3 H 2.592 0.02 2 259 33 33 ASN C C 179.455 0.20 1 260 33 33 ASN CA C 59.524 0.20 1 261 33 33 ASN CB C 38.180 0.20 1 262 33 33 ASN N N 118.942 0.20 1 263 34 34 GLU H H 7.737 0.02 1 264 34 34 GLU HA H 4.234 0.02 1 265 34 34 GLU C C 179.288 0.20 1 266 34 34 GLU CA C 60.081 0.20 1 267 34 34 GLU CB C 29.750 0.20 1 268 34 34 GLU N N 120.076 0.20 1 269 35 35 ARG H H 7.899 0.02 1 270 35 35 ARG HA H 4.071 0.02 1 271 35 35 ARG C C 178.714 0.20 1 272 35 35 ARG CA C 59.339 0.20 1 273 35 35 ARG CB C 30.020 0.20 1 274 35 35 ARG N N 118.600 0.20 1 275 36 36 HIS H H 7.845 0.02 1 276 36 36 HIS HA H 4.455 0.02 1 277 36 36 HIS HB2 H 2.935 0.02 2 278 36 36 HIS HB3 H 2.935 0.02 2 279 36 36 HIS C C 175.635 0.20 1 280 36 36 HIS CA C 57.583 0.20 1 281 36 36 HIS CB C 30.400 0.20 1 282 36 36 HIS N N 116.033 0.20 1 283 37 37 ASP H H 8.035 0.02 1 284 37 37 ASP HA H 4.535 0.02 1 285 37 37 ASP HB2 H 2.661 0.02 2 286 37 37 ASP HB3 H 2.661 0.02 2 287 37 37 ASP C C 176.285 0.20 1 288 37 37 ASP CA C 55.669 0.20 1 289 37 37 ASP CB C 41.010 0.20 1 290 37 37 ASP N N 120.280 0.20 1 291 38 38 HIS H H 8.002 0.02 1 292 38 38 HIS HA H 4.633 0.02 1 293 38 38 HIS HB2 H 3.126 0.02 2 294 38 38 HIS HB3 H 3.126 0.02 2 295 38 38 HIS C C 174.320 0.20 1 296 38 38 HIS CA C 55.554 0.20 1 297 38 38 HIS CB C 29.788 0.20 1 298 38 38 HIS N N 117.129 0.20 1 299 39 39 ASP H H 8.193 0.02 1 300 39 39 ASP HA H 4.588 0.02 1 301 39 39 ASP HB2 H 2.625 0.02 2 302 39 39 ASP HB3 H 2.625 0.02 2 303 39 39 ASP C C 174.881 0.20 1 304 39 39 ASP CA C 54.593 0.20 1 305 39 39 ASP CB C 41.047 0.20 1 306 39 39 ASP N N 121.780 0.20 1 307 40 40 TYR H H 7.621 0.02 1 308 40 40 TYR HA H 4.443 0.20 1 309 40 40 TYR HB2 H 3.033 0.02 2 310 40 40 TYR HB3 H 3.033 0.02 2 311 40 40 TYR C C 180.272 0.20 1 312 40 40 TYR CA C 59.098 0.20 1 313 40 40 TYR CB C 39.293 0.02 1 314 40 40 TYR N N 124.679 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 30271 >> _Spectral_peak_list.ID 1 >> _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.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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># PEAKLIST_VERSION 1.1 >># PEAKLIST_DIMENSION 2 >># 2017-01-07T18:55:00 yyuan1 >># DU=C:/Bruker/TopSpin3.5pl5/examdata, USER=yyuan1@ESC302642, NAME=VEK38dl-K2nl-2.5, EXPNO=2, PROCNO=1 >># Manually picked peaks >> 0 624.0 232.0 8.0927 121.0626 247392.12 >> 1 766.0 362.0 6.9154 112.9372 250124.59 >> 2 566.0 216.0 8.5736 122.0626 315619.38 >> 3 570.0 270.0 8.5404 118.6875 357533.28 >> 4 575.0 249.0 8.4990 120.0000 359798.00 >> 5 574.0 232.0 8.5073 121.0626 382927.34 >> 6 609.0 212.0 8.2171 122.3126 395455.50 >> 7 616.0 279.0 8.1591 118.1249 405120.66 >> 8 629.0 234.0 8.0513 120.9375 409164.53 >> 9 567.0 191.0 8.5653 123.6251 414641.44 >> 10 585.0 198.0 8.4161 123.1876 439360.03 >> 11 558.0 234.0 8.6399 120.9375 468226.00 >> 12 648.0 273.0 7.8938 118.5000 487611.25 >> 13 615.0 242.0 8.1674 120.4375 493858.59 >> 14 620.0 292.0 8.1259 117.3124 495061.22 >> 15 576.0 282.0 8.4907 117.9374 551654.41 >> 16 666.0 271.0 7.7445 118.6250 556427.38 >> 17 607.0 251.0 8.2337 119.8750 568197.97 >> 18 668.0 249.0 7.7279 120.0000 580527.47 >> 19 651.0 254.0 7.8689 119.6875 590877.00 >> 20 645.0 251.0 7.9186 119.8750 596761.09 >> 21 621.0 268.0 8.1176 118.8125 616511.16 >> 22 661.0 265.0 7.7860 119.0000 620682.03 >> 23 654.0 216.0 7.8440 122.0626 641568.81 >> 24 643.0 231.0 7.9352 121.1251 648138.59 >> 25 608.0 291.0 8.2254 117.3749 649132.44 >> 26 655.0 314.0 7.8357 115.9374 681979.78 >> 27 651.0 199.0 7.8689 123.1251 684340.00 >> 28 592.0 238.0 8.3580 120.6875 689340.72 >> 29 598.0 212.0 8.3083 122.3126 831260.47 >> 30 596.0 202.0 8.3249 122.9376 924486.91 >> 31 698.0 363.0 7.4792 112.8747 983042.59 >> 32 662.0 241.0 7.7777 120.5000 1030581.66 >> 33 670.0 350.0 7.7114 113.6873 1041399.53 >> 34 586.0 157.0 8.4078 125.7502 1253446.94 >> 35 758.0 350.0 6.9817 113.6873 1271548.84 >> 36 589.0 187.0 8.3829 123.8752 1511885.62 >> 37 632.0 246.0 8.0264 120.1875 1631089.53 >> 38 636.0 296.0 7.9932 117.0624 2278472.44 >> 39 683.0 366.0 7.6036 112.6872 2488775.34 >> 40 613.0 222.0 8.1839 121.6876 2867237.75 >> 41 745.0 365.0 7.0895 112.7497 3363344.75 >> 42 682.0 176.0 7.6119 124.5627 7282036.81 >> 43 627.9 246.6 8.0605 120.1473 669031.06 >>; >> >> 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 . 'not observed' 17 ppm . . . 4.76 . . 30271 1 >> 2 . . N 15 N . 'not observed' 32 ppm . . . 119.5 . . 30271 1 >> >> stop_ >> >>save_ >> ; save_