data_30603 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of VEK50 in the bound form with plasminogen kringle 2 ; _BMRB_accession_number 30603 _BMRB_flat_file_name bmr30603.str _Entry_type original _Submission_date 2019-04-25 _Accession_date 2019-04-25 _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" 228 "13C chemical shifts" 173 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-18 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 ; _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 6173.791 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GSVEKLTADAELQRLKNERH 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 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 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' . Escherichia coli . 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] VEK50, 1.5 mM Kringle 2, 2 ug/mL DSS, 20 mM [U-2H] Bis-Tris-d19, 2 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]' 'Kringle 2' 1.5 mM 'natural abundance' DSS 2 ug/mL 'natural abundance' Bis-Tris-d19 20 mM [U-2H] 'sodium azide' 2 ug/mL 'natural abundance' 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 '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 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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 carbons' ppm 0 internal indirect . . . 0.25144953 DSS H 1 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' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' 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 HB2 H 3.913 0.02 2 2 2 2 SER HB3 H 3.913 0.02 2 3 2 2 SER CA C 58.361 0.20 1 4 2 2 SER CB C 63.803 0.20 1 5 3 3 VAL H H 8.218 0.02 1 6 3 3 VAL HA H 4.169 0.02 1 7 3 3 VAL HB H 2.141 0.02 1 8 3 3 VAL HG1 H 0.972 0.02 2 9 3 3 VAL HG2 H 0.972 0.02 2 10 3 3 VAL C C 176.373 0.20 1 11 3 3 VAL CA C 62.680 0.20 1 12 3 3 VAL CB C 32.353 0.20 1 13 3 3 VAL CG1 C 20.900 0.20 2 14 3 3 VAL CG2 C 20.600 0.20 2 15 3 3 VAL N N 122.267 0.20 1 16 4 4 GLU H H 8.420 0.02 1 17 4 4 GLU HA H 4.279 0.02 1 18 4 4 GLU HB2 H 2.067 0.02 2 19 4 4 GLU HB3 H 2.060 0.02 2 20 4 4 GLU HG2 H 2.325 0.02 2 21 4 4 GLU HG3 H 2.325 0.02 2 22 4 4 GLU C C 176.438 0.20 1 23 4 4 GLU CA C 56.805 0.20 1 24 4 4 GLU CB C 30.126 0.20 1 25 4 4 GLU CG C 36.216 0.20 1 26 4 4 GLU N N 125.081 0.20 1 27 5 5 LYS H H 7.987 0.02 1 28 5 5 LYS HA H 4.353 0.02 1 29 5 5 LYS HB2 H 1.822 0.02 2 30 5 5 LYS HB3 H 1.822 0.02 2 31 5 5 LYS HG2 H 1.309 0.02 2 32 5 5 LYS HG3 H 1.309 0.02 2 33 5 5 LYS C C 176.303 0.20 1 34 5 5 LYS CA C 56.130 0.20 1 35 5 5 LYS CB C 32.467 0.20 1 36 5 5 LYS CG C 24.100 0.20 1 37 5 5 LYS N N 122.686 0.20 1 38 6 6 LEU H H 8.143 0.02 1 39 6 6 LEU HA H 4.372 0.02 1 40 6 6 LEU HB2 H 1.670 0.02 2 41 6 6 LEU HB3 H 1.670 0.02 2 42 6 6 LEU HG H 1.670 0.02 1 43 6 6 LEU HD1 H 0.929 0.02 2 44 6 6 LEU HD2 H 0.929 0.02 2 45 6 6 LEU C C 176.115 0.20 1 46 6 6 LEU CA C 55.159 0.20 1 47 6 6 LEU CB C 42.143 0.20 1 48 6 6 LEU CG C 26.638 0.20 1 49 6 6 LEU CD1 C 23.400 0.20 2 50 6 6 LEU CD2 C 23.135 0.20 2 51 6 6 LEU N N 124.190 0.20 1 52 7 7 THR H H 7.670 0.02 1 53 7 7 THR C C 172.243 0.20 1 54 7 7 THR CA C 57.800 0.20 1 55 7 7 THR N N 110.380 0.20 1 56 8 8 ALA H H 8.660 0.02 1 57 8 8 ALA HA H 4.351 0.02 1 58 8 8 ALA HB H 1.375 0.02 1 59 8 8 ALA C C 176.279 0.20 1 60 8 8 ALA CA C 52.911 0.20 1 61 8 8 ALA CB C 18.728 0.20 1 62 8 8 ALA N N 124.790 0.20 1 63 9 9 ASP H H 7.851 0.02 1 64 9 9 ASP HA H 4.207 0.02 1 65 9 9 ASP HB2 H 2.654 0.02 2 66 9 9 ASP HB3 H 2.654 0.02 2 67 9 9 ASP CA C 57.223 0.20 1 68 9 9 ASP CB C 42.109 0.20 1 69 9 9 ASP N N 117.351 0.20 1 70 10 10 ALA H H 8.007 0.02 1 71 10 10 ALA HA H 4.271 0.02 1 72 10 10 ALA HB H 1.469 0.02 1 73 10 10 ALA C C 178.069 0.20 1 74 10 10 ALA CA C 52.911 0.20 1 75 10 10 ALA CB C 18.728 0.20 1 76 10 10 ALA N N 123.752 0.20 1 77 11 11 GLU H H 7.980 0.02 1 78 11 11 GLU HA H 4.062 0.02 1 79 11 11 GLU HB2 H 2.220 0.02 2 80 11 11 GLU HB3 H 2.220 0.02 2 81 11 11 GLU HG2 H 2.295 0.02 2 82 11 11 GLU HG3 H 2.290 0.02 2 83 11 11 GLU C C 176.711 0.20 1 84 11 11 GLU CA C 56.726 0.20 1 85 11 11 GLU CB C 29.907 0.20 1 86 11 11 GLU N N 119.225 0.20 1 87 12 12 LEU H H 7.704 0.02 1 88 12 12 LEU HA H 4.366 0.02 1 89 12 12 LEU HB2 H 1.698 0.02 2 90 12 12 LEU HB3 H 1.698 0.02 2 91 12 12 LEU HG H 1.698 0.02 1 92 12 12 LEU HD1 H 0.915 0.02 2 93 12 12 LEU HD2 H 0.915 0.02 2 94 12 12 LEU C C 176.469 0.20 1 95 12 12 LEU CA C 55.186 0.20 1 96 12 12 LEU CB C 42.410 0.20 1 97 12 12 LEU CG C 26.459 0.20 1 98 12 12 LEU CD1 C 22.976 0.20 2 99 12 12 LEU CD2 C 22.976 0.20 2 100 12 12 LEU N N 122.560 0.20 1 101 13 13 GLN H H 7.632 0.02 1 102 13 13 GLN HA H 4.153 0.02 1 103 13 13 GLN HB2 H 2.254 0.02 2 104 13 13 GLN HB3 H 2.254 0.02 2 105 13 13 GLN HG2 H 2.254 0.02 2 106 13 13 GLN HG3 H 2.254 0.02 2 107 13 13 GLN C C 179.186 0.20 1 108 13 13 GLN CA C 57.976 0.20 1 109 13 13 GLN CB C 31.079 0.20 1 110 13 13 GLN N N 126.443 0.20 1 111 14 14 ARG H H 7.831 0.02 1 112 14 14 ARG HA H 4.060 0.02 1 113 14 14 ARG HB2 H 2.124 0.02 2 114 14 14 ARG HB3 H 2.124 0.02 2 115 14 14 ARG C C 179.587 0.20 1 116 14 14 ARG CA C 59.627 0.20 1 117 14 14 ARG CB C 29.599 0.20 1 118 14 14 ARG N N 120.409 0.20 1 119 15 15 LEU H H 8.405 0.02 1 120 15 15 LEU HA H 4.366 0.02 1 121 15 15 LEU HB2 H 1.698 0.02 2 122 15 15 LEU HB3 H 1.698 0.02 2 123 15 15 LEU HD1 H 0.815 0.02 2 124 15 15 LEU HD2 H 0.815 0.02 2 125 15 15 LEU C C 180.617 0.20 1 126 15 15 LEU CA C 58.148 0.20 1 127 15 15 LEU CB C 41.479 0.20 1 128 15 15 LEU N N 121.415 0.20 1 129 16 16 LYS H H 8.334 0.02 1 130 16 16 LYS HA H 3.437 0.02 1 131 16 16 LYS C C 178.035 0.20 1 132 16 16 LYS CA C 60.142 0.20 1 133 16 16 LYS CB C 30.178 0.20 1 134 16 16 LYS N N 123.825 0.20 1 135 17 17 ASN H H 8.073 0.02 1 136 17 17 ASN HA H 4.339 0.02 1 137 17 17 ASN HB2 H 1.790 0.02 2 138 17 17 ASN HB3 H 1.873 0.02 2 139 17 17 ASN CA C 56.322 0.20 1 140 17 17 ASN CB C 37.428 0.20 1 141 17 17 ASN N N 118.293 0.20 1 142 18 18 GLU H H 8.221 0.02 1 143 18 18 GLU CA C 58.369 0.20 1 144 18 18 GLU CB C 29.808 0.20 1 145 18 18 GLU N N 124.463 0.20 1 146 19 19 ARG H H 7.861 0.02 1 147 19 19 ARG HA H 4.336 0.02 1 148 19 19 ARG HD2 H 2.786 0.02 2 149 19 19 ARG HD3 H 2.786 0.02 2 150 19 19 ARG C C 178.302 0.20 1 151 19 19 ARG CA C 59.900 0.20 1 152 19 19 ARG N N 119.674 0.20 1 153 20 20 HIS H H 8.480 0.02 1 154 20 20 HIS HA H 4.572 0.02 1 155 20 20 HIS HB2 H 3.325 0.02 2 156 20 20 HIS HB3 H 3.325 0.02 2 157 20 20 HIS C C 178.337 0.20 1 158 20 20 HIS CA C 59.805 0.20 1 159 20 20 HIS CB C 30.347 0.20 1 160 20 20 HIS N N 120.883 0.20 1 161 21 21 GLU H H 8.534 0.02 1 162 21 21 GLU HA H 4.489 0.02 1 163 21 21 GLU HG2 H 2.522 0.02 2 164 21 21 GLU HG3 H 2.522 0.02 2 165 21 21 GLU C C 178.592 0.20 1 166 21 21 GLU CA C 60.184 0.20 1 167 21 21 GLU CB C 30.197 0.20 1 168 21 21 GLU N N 124.659 0.20 1 169 22 22 GLU H H 8.445 0.02 1 170 22 22 GLU C C 179.662 0.20 1 171 22 22 GLU CA C 59.651 0.20 1 172 22 22 GLU CB C 29.023 0.20 1 173 22 22 GLU N N 118.225 0.20 1 174 23 23 ALA H H 8.044 0.02 1 175 23 23 ALA HA H 4.273 0.02 1 176 23 23 ALA HB H 1.626 0.02 1 177 23 23 ALA C C 180.616 0.20 1 178 23 23 ALA CA C 55.042 0.20 1 179 23 23 ALA CB C 18.243 0.20 1 180 23 23 ALA N N 122.433 0.20 1 181 24 24 GLU H H 7.944 0.02 1 182 24 24 GLU HA H 4.331 0.02 1 183 24 24 GLU HB2 H 2.030 0.02 2 184 24 24 GLU HB3 H 2.030 0.02 2 185 24 24 GLU HG2 H 2.434 0.02 2 186 24 24 GLU HG3 H 2.434 0.02 2 187 24 24 GLU C C 178.687 0.20 1 188 24 24 GLU CA C 59.141 0.20 1 189 24 24 GLU CB C 29.047 0.20 1 190 24 24 GLU N N 121.804 0.20 1 191 25 25 LEU H H 8.277 0.02 1 192 25 25 LEU HA H 3.837 0.02 1 193 25 25 LEU HB2 H 1.600 0.02 2 194 25 25 LEU HB3 H 1.600 0.02 2 195 25 25 LEU HG H 1.600 0.02 1 196 25 25 LEU C C 178.253 0.20 1 197 25 25 LEU CA C 58.505 0.20 1 198 25 25 LEU CB C 41.211 0.20 1 199 25 25 LEU N N 120.272 0.20 1 200 26 26 GLU H H 7.662 0.02 1 201 26 26 GLU C C 178.203 0.20 1 202 26 26 GLU CA C 58.553 0.20 1 203 26 26 GLU CB C 28.147 0.20 1 204 26 26 GLU N N 117.747 0.20 1 205 27 27 ARG H H 8.061 0.02 1 206 27 27 ARG HA H 4.099 0.02 1 207 27 27 ARG HB2 H 2.134 0.02 2 208 27 27 ARG HB3 H 2.134 0.02 2 209 27 27 ARG C C 179.667 0.20 1 210 27 27 ARG CA C 59.479 0.20 1 211 27 27 ARG CB C 29.829 0.20 1 212 27 27 ARG N N 119.777 0.20 1 213 28 28 LEU H H 8.437 0.02 1 214 28 28 LEU HA H 4.019 0.02 1 215 28 28 LEU HB2 H 1.795 0.02 2 216 28 28 LEU HB3 H 1.795 0.02 2 217 28 28 LEU HG H 1.437 0.02 1 218 28 28 LEU HD1 H 0.726 0.02 2 219 28 28 LEU HD2 H 0.726 0.02 2 220 28 28 LEU C C 180.582 0.20 1 221 28 28 LEU CA C 58.243 0.20 1 222 28 28 LEU CB C 41.619 0.20 1 223 28 28 LEU N N 122.205 0.20 1 224 29 29 LYS H H 8.510 0.02 1 225 29 29 LYS HA H 3.491 0.02 1 226 29 29 LYS C C 178.495 0.20 1 227 29 29 LYS CA C 60.568 0.20 1 228 29 29 LYS CB C 30.200 0.20 1 229 29 29 LYS N N 123.535 0.20 1 230 30 30 SER H H 7.883 0.02 1 231 30 30 SER HA H 4.081 0.02 1 232 30 30 SER HB2 H 4.081 0.02 2 233 30 30 SER HB3 H 4.081 0.02 2 234 30 30 SER C C 177.016 0.20 1 235 30 30 SER CA C 61.803 0.20 1 236 30 30 SER CB C 62.671 0.20 1 237 30 30 SER N N 114.921 0.20 1 238 31 31 GLU H H 7.857 0.02 1 239 31 31 GLU HA H 4.279 0.02 1 240 31 31 GLU HB2 H 2.067 0.02 2 241 31 31 GLU HB3 H 2.067 0.02 2 242 31 31 GLU HG2 H 2.325 0.02 2 243 31 31 GLU HG3 H 2.325 0.02 2 244 31 31 GLU C C 177.957 0.20 1 245 31 31 GLU CA C 59.303 0.20 1 246 31 31 GLU CB C 29.800 0.20 1 247 31 31 GLU CG C 36.216 0.20 1 248 31 31 GLU N N 121.529 0.20 1 249 32 32 ARG H H 7.987 0.02 1 250 32 32 ARG HA H 4.137 0.02 1 251 32 32 ARG C C 178.873 0.20 1 252 32 32 ARG CA C 59.448 0.20 1 253 32 32 ARG CB C 30.320 0.20 1 254 32 32 ARG CD C 43.300 0.20 1 255 32 32 ARG N N 122.686 0.20 1 256 33 33 HIS H H 7.851 0.02 1 257 33 33 HIS HA H 4.300 0.02 1 258 33 33 HIS HB2 H 2.954 0.02 2 259 33 33 HIS HB3 H 2.954 0.02 2 260 33 33 HIS C C 178.581 0.20 1 261 33 33 HIS CA C 56.918 0.20 1 262 33 33 HIS CB C 29.723 0.20 1 263 33 33 HIS N N 117.351 0.20 1 264 34 34 ASP H H 8.090 0.02 1 265 34 34 ASP HA H 4.638 0.02 1 266 34 34 ASP HB2 H 2.788 0.02 2 267 34 34 ASP HB3 H 2.788 0.02 2 268 34 34 ASP C C 177.231 0.20 1 269 34 34 ASP CA C 55.926 0.20 1 270 34 34 ASP CB C 40.660 0.20 1 271 34 34 ASP N N 121.344 0.20 1 272 35 35 HIS H H 8.047 0.02 1 273 35 35 HIS HA H 4.630 0.02 1 274 35 35 HIS HB2 H 3.386 0.02 2 275 35 35 HIS HB3 H 3.386 0.02 2 276 35 35 HIS C C 175.555 0.20 1 277 35 35 HIS CA C 57.297 0.20 1 278 35 35 HIS CB C 29.658 0.20 1 279 35 35 HIS N N 118.983 0.20 1 280 36 36 ASP H H 7.940 0.02 1 281 36 36 ASP HA H 4.229 0.02 1 282 36 36 ASP HB2 H 2.794 0.02 2 283 36 36 ASP HB3 H 2.794 0.02 2 284 36 36 ASP C C 176.380 0.20 1 285 36 36 ASP CA C 55.015 0.20 1 286 36 36 ASP CB C 40.998 0.20 1 287 36 36 ASP N N 120.223 0.20 1 288 37 37 LYS H H 7.929 0.02 1 289 37 37 LYS HA H 4.336 0.02 1 290 37 37 LYS HB2 H 1.891 0.02 2 291 37 37 LYS HB3 H 1.891 0.02 2 292 37 37 LYS HG2 H 1.506 0.02 2 293 37 37 LYS HG3 H 1.506 0.02 2 294 37 37 LYS HD2 H 1.506 0.02 2 295 37 37 LYS HD3 H 1.506 0.02 2 296 37 37 LYS C C 176.640 0.20 1 297 37 37 LYS CA C 56.644 0.20 1 298 37 37 LYS CB C 32.586 0.20 1 299 37 37 LYS CG C 24.368 0.20 1 300 37 37 LYS N N 121.315 0.20 1 301 38 38 LYS H H 8.175 0.02 1 302 38 38 LYS HA H 4.359 0.02 1 303 38 38 LYS HB2 H 1.844 0.02 2 304 38 38 LYS HB3 H 1.844 0.02 2 305 38 38 LYS HG2 H 1.443 0.02 2 306 38 38 LYS HG3 H 1.443 0.02 2 307 38 38 LYS HD2 H 1.440 0.02 2 308 38 38 LYS HD3 H 1.440 0.02 2 309 38 38 LYS HE3 H 3.020 0.02 2 310 38 38 LYS C C 176.700 0.20 1 311 38 38 LYS CA C 56.310 0.20 1 312 38 38 LYS CB C 32.793 0.20 1 313 38 38 LYS CG C 24.240 0.20 1 314 38 38 LYS N N 122.973 0.20 1 315 39 39 GLU H H 8.301 0.02 1 316 39 39 GLU HA H 4.330 0.02 1 317 39 39 GLU HB2 H 2.048 0.02 2 318 39 39 GLU HB3 H 2.048 0.02 2 319 39 39 GLU HG2 H 2.324 0.02 2 320 39 39 GLU HG3 H 2.324 0.02 2 321 39 39 GLU C C 176.027 0.20 1 322 39 39 GLU CA C 56.599 0.20 1 323 39 39 GLU CB C 30.100 0.20 1 324 39 39 GLU CG C 36.088 0.20 1 325 39 39 GLU N N 122.354 0.20 1 326 40 40 ALA H H 8.108 0.02 1 327 40 40 ALA HA H 4.369 0.02 1 328 40 40 ALA HB H 1.427 0.02 1 329 40 40 ALA C C 176.562 0.20 1 330 40 40 ALA CA C 52.422 0.20 1 331 40 40 ALA CB C 19.284 0.20 1 332 40 40 ALA N N 125.271 0.20 1 333 41 41 GLU H H 7.793 0.02 1 334 41 41 GLU HG2 H 2.332 0.02 2 335 41 41 GLU HG3 H 2.332 0.02 2 336 41 41 GLU C C 177.946 0.20 1 337 41 41 GLU CA C 57.940 0.20 1 338 41 41 GLU CB C 29.815 0.20 1 339 41 41 GLU N N 125.874 0.20 1 340 42 42 ARG H H 7.975 0.02 1 341 42 42 ARG HA H 4.273 0.02 1 342 42 42 ARG HB2 H 2.013 0.02 2 343 42 42 ARG HB3 H 2.013 0.02 2 344 42 42 ARG HG2 H 2.263 0.02 2 345 42 42 ARG HG3 H 2.263 0.02 2 346 42 42 ARG HD2 H 2.678 0.02 2 347 42 42 ARG HD3 H 2.678 0.02 2 348 42 42 ARG C C 176.093 0.20 1 349 42 42 ARG CA C 57.046 0.20 1 350 42 42 ARG CB C 29.70 0.20 1 351 42 42 ARG CG C 27.300 0.20 1 352 42 42 ARG CD C 43.300 0.20 1 353 42 42 ARG N N 123.138 0.20 1 354 43 43 LYS H H 8.042 0.02 1 355 43 43 LYS HA H 4.163 0.02 1 356 43 43 LYS HB2 H 1.874 0.02 2 357 43 43 LYS HB3 H 1.874 0.02 2 358 43 43 LYS HG2 H 1.430 0.02 2 359 43 43 LYS HG3 H 1.527 0.02 2 360 43 43 LYS HD2 H 1.527 0.02 2 361 43 43 LYS HD3 H 1.527 0.02 2 362 43 43 LYS C C 177.482 0.20 1 363 43 43 LYS CA C 57.737 0.20 1 364 43 43 LYS CB C 32.361 0.20 1 365 43 43 LYS CE C 42.000 0.20 1 366 43 43 LYS N N 121.276 0.20 1 367 44 44 ALA H H 7.861 0.02 1 368 44 44 ALA HA H 4.307 0.02 1 369 44 44 ALA HB H 1.485 0.02 1 370 44 44 ALA C C 178.709 0.20 1 371 44 44 ALA CA C 53.474 0.20 1 372 44 44 ALA CB C 18.478 0.20 1 373 44 44 ALA N N 122.929 0.20 1 374 45 45 LEU H H 7.734 0.02 1 375 45 45 LEU HA H 4.303 0.02 1 376 45 45 LEU HB2 H 1.678 0.02 2 377 45 45 LEU HB3 H 1.678 0.02 2 378 45 45 LEU HG H 1.678 0.02 1 379 45 45 LEU HD1 H 0.938 0.02 2 380 45 45 LEU HD2 H 0.938 0.02 2 381 45 45 LEU C C 177.501 0.20 1 382 45 45 LEU CA C 55.945 0.20 1 383 45 45 LEU CB C 41.810 0.20 1 384 45 45 LEU CG C 27.000 0.20 1 385 45 45 LEU CD1 C 23.628 0.20 2 386 45 45 LEU CD2 C 26.600 0.20 2 387 45 45 LEU N N 119.753 0.20 1 388 46 46 GLU H H 8.556 0.02 1 389 46 46 GLU HA H 4.273 0.02 1 390 46 46 GLU HB2 H 1.873 0.02 2 391 46 46 GLU HB3 H 1.873 0.02 2 392 46 46 GLU C C 178.845 0.20 1 393 46 46 GLU CA C 59.050 0.20 1 394 46 46 GLU CB C 32.260 0.20 1 395 46 46 GLU N N 120.873 0.20 1 396 47 47 ASP H H 8.162 0.02 1 397 47 47 ASP HA H 4.310 0.02 1 398 47 47 ASP HB2 H 2.805 0.02 2 399 47 47 ASP HB3 H 2.805 0.02 2 400 47 47 ASP C C 177.563 0.20 1 401 47 47 ASP CA C 55.013 0.20 1 402 47 47 ASP CB C 40.952 0.20 1 403 47 47 ASP N N 121.202 0.20 1 404 48 48 LYS H H 7.912 0.02 1 405 48 48 LYS HA H 4.322 0.02 1 406 48 48 LYS HB2 H 1.814 0.02 2 407 48 48 LYS HB3 H 1.814 0.02 2 408 48 48 LYS HG2 H 1.286 0.02 2 409 48 48 LYS HG3 H 1.286 0.02 2 410 48 48 LYS HD2 H 1.880 0.02 2 411 48 48 LYS HD3 H 1.880 0.02 2 412 48 48 LYS C C 176.395 0.20 1 413 48 48 LYS CA C 56.127 0.20 1 414 48 48 LYS CB C 32.531 0.20 1 415 48 48 LYS CG C 23.875 0.20 1 416 48 48 LYS CD C 26.508 0.20 1 417 48 48 LYS N N 121.545 0.20 1 418 49 49 LEU H H 8.107 0.02 1 419 49 49 LEU HA H 4.350 0.02 1 420 49 49 LEU HB2 H 1.646 0.02 2 421 49 49 LEU HB3 H 1.646 0.02 2 422 49 49 LEU HG H 1.646 0.02 1 423 49 49 LEU HD1 H 0.938 0.02 2 424 49 49 LEU HD2 H 0.938 0.02 2 425 49 49 LEU C C 176.934 0.20 1 426 49 49 LEU CA C 55.127 0.20 1 427 49 49 LEU CB C 42.118 0.20 1 428 49 49 LEU CG C 26.666 0.20 1 429 49 49 LEU CD1 C 23.301 0.20 2 430 49 49 LEU CD2 C 23.301 0.20 2 431 49 49 LEU N N 123.640 0.20 1 432 50 50 ALA H H 8.031 0.02 1 433 50 50 ALA HA H 4.312 0.02 1 434 50 50 ALA HB H 1.330 0.02 1 435 50 50 ALA C C 176.892 0.20 1 436 50 50 ALA CA C 52.224 0.20 1 437 50 50 ALA CB C 19.270 0.20 1 438 50 50 ALA N N 124.802 0.20 1 439 51 51 ASP H H 8.029 0.02 1 440 51 51 ASP HA H 4.573 0.02 1 441 51 51 ASP HB2 H 2.601 0.02 2 442 51 51 ASP HB3 H 2.601 0.02 2 443 51 51 ASP C C 174.767 0.20 1 444 51 51 ASP CA C 54.386 0.20 1 445 51 51 ASP CB C 41.144 0.20 1 446 51 51 ASP N N 120.302 0.20 1 447 52 52 TYR H H 7.389 0.02 1 448 52 52 TYR C C 180.300 0.20 1 449 52 52 TYR CA C 58.970 0.20 1 450 52 52 TYR CB C 39.460 0.20 1 451 52 52 TYR N N 124.755 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 30603 >> _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.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 >>; >>Assignment w1 w2 Data Height >> >> ?-? 124.190 8.143 37034536 >> ?-? 121.708 7.685 34249536 >> ?-? 124.463 8.221 57271840 >> ?-? 120.951 8.125 30058996 >> ?-? 120.934 8.095 19670194 >> ?-? 121.817 7.899 28870900 >> ?-? 121.145 7.888 32010108 >> ?-? 121.276 8.042 74271320 >> ?-? 127.015 7.829 36415580 >> ?-? 116.125 8.159 10832671 >> ?-? 120.800 8.070 42660052 >> V3N-HN 122.267 8.218 59863508 >> E4N-HN 125.081 8.420 114272320 >> K5N-HN 122.686 7.987 36277352 >> L6N-HN 123.639 8.239 64240168 >> T7N-HN 110.380 7.670 65166332 >> A10N-HN 123.336 7.790 54800876 >> E11N-HN 119.225 7.980 39398232 >> L12N-HN 122.560 7.704 100230640 >> Q13N-HN 126.443 7.632 52092672 >> R14N-HN 120.409 7.831 44302528 >> L15N-HN 121.415 8.405 70729872 >> K16N-HN 123.825 8.334 74299776 >> N17N-HN 118.293 8.073 86985728 >> R19N-HN 119.674 7.861 24483670 >> H20N-HN 120.883 8.480 72740928 >> E21N-HN 124.659 8.534 87695728 >> E22N-HN 118.225 8.445 93030040 >> A23N-HN 122.433 8.044 101350976 >> E24N-HN 121.804 7.944 126883008 >> L25N-HN 120.272 8.277 56602072 >> E26N-HN 117.747 7.662 106095064 >> R27N-HN 119.777 8.061 98185776 >> L28N-HN 122.205 8.437 67931992 >> K29N-HN 123.535 8.510 51781560 >> S30N-HN 114.921 7.883 64007648 >> E31N-HN 121.529 7.857 60865556 >> H33N-HN 117.351 7.851 40720160 >> D34N-HN 121.344 8.090 139580624 >> H35N-HN 118.983 8.047 52335856 >> D36N-HN 120.223 7.940 77976120 >> K37N-HN 121.315 7.929 105049064 >> K38N-HN 122.973 8.175 98918696 >> E39N-HN 122.354 8.301 186978944 >> A40N-HN 125.271 8.108 197852288 >> E41N-HN 125.874 7.793 303847680 >> R42N-HN 123.138 7.975 31285458 >> A44N-HN 122.929 7.861 27227252 >> L45N-HN 119.753 7.734 34830612 >> E46N-HN 120.873 8.556 47746104 >> D47N-HN 121.202 8.162 102800128 >> K48N-HN 121.545 7.912 30164220 >> L49N-HN 123.640 8.107 44181716 >> A50N-HN 124.802 8.031 69346168 >> D51N-HN 120.302 8.029 142890624 >> Y52N-HN 124.755 7.389 187365168 >>; >> >> 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 . . 30603 1 >> 2 . . N 15 N . . 24 ppm . . . 119 . . 30603 1 >> >> stop_ >> >>save_ >> ; save_