data_30687 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of KTI55-Kringle 2 complex ; _BMRB_accession_number 30687 _BMRB_flat_file_name bmr30687.str _Entry_type original _Submission_date 2019-11-14 _Accession_date 2019-11-14 _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 Qiu C. . . 2 Yuan Y. . . 3 Castellino F. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 269 "13C chemical shifts" 219 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-04 original BMRB . stop_ _Original_release_date 2020-01-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural evolution of the A-domain in plasminogen-binding Group A streptococcal M-protein reflects improved adaptability of the pathogen to the host ; _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 Qiu C. . . 2 Yuan Y. . . 3 Ploplis V. A. . 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 entity_2 $entity_2 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 10166.340 _Mol_thiol_state 'all disulfide bound' _Details 'The terminal residues, YVEFSEE and AA, are not derived from kringle 2 domain of human plasminogen.' ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; YVEFSEECMHGSGENYDGKI SKTMSGLECQAWDSQSPHAH GYIPSKFPNKNLKKNYCRNP DRDLRPWCFTTDPNKRWEYC DIPRCAA ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 VAL 3 GLU 4 PHE 5 SER 6 GLU 7 GLU 8 CYS 9 MET 10 HIS 11 GLY 12 SER 13 GLY 14 GLU 15 ASN 16 TYR 17 ASP 18 GLY 19 LYS 20 ILE 21 SER 22 LYS 23 THR 24 MET 25 SER 26 GLY 27 LEU 28 GLU 29 CYS 30 GLN 31 ALA 32 TRP 33 ASP 34 SER 35 GLN 36 SER 37 PRO 38 HIS 39 ALA 40 HIS 41 GLY 42 TYR 43 ILE 44 PRO 45 SER 46 LYS 47 PHE 48 PRO 49 ASN 50 LYS 51 ASN 52 LEU 53 LYS 54 LYS 55 ASN 56 TYR 57 CYS 58 ARG 59 ASN 60 PRO 61 ASP 62 ARG 63 ASP 64 LEU 65 ARG 66 PRO 67 TRP 68 CYS 69 PHE 70 THR 71 THR 72 ASP 73 PRO 74 ASN 75 LYS 76 ARG 77 TRP 78 GLU 79 TYR 80 CYS 81 ASP 82 ILE 83 PRO 84 ARG 85 CYS 86 ALA 87 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 6799.461 _Mol_thiol_state 'not present' _Details . _Residue_count 57 _Mol_residue_sequence ; GSKTIQEKEQELKNLKDNVE LERLKNERHDHDEEAERKAL EDKLADKQEHLDGALRY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 85 LYS 4 86 THR 5 87 ILE 6 88 GLN 7 89 GLU 8 90 LYS 9 91 GLU 10 92 GLN 11 93 GLU 12 94 LEU 13 95 LYS 14 96 ASN 15 97 LEU 16 98 LYS 17 99 ASP 18 100 ASN 19 101 VAL 20 102 GLU 21 103 LEU 22 104 GLU 23 105 ARG 24 106 LEU 25 107 LYS 26 108 ASN 27 109 GLU 28 110 ARG 29 111 HIS 30 112 ASP 31 113 HIS 32 114 ASP 33 115 GLU 34 116 GLU 35 117 ALA 36 118 GLU 37 119 ARG 38 120 LYS 39 121 ALA 40 122 LEU 41 123 GLU 42 124 ASP 43 125 LYS 44 126 LEU 45 127 ALA 46 128 ASP 47 129 LYS 48 130 GLN 49 131 GLU 50 132 HIS 51 133 LEU 52 134 ASP 53 135 GLY 54 136 ALA 55 137 LEU 56 138 ARG 57 139 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 _Strain _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens . PLG $entity_2 'Streptococcus pyogenes' 1314 Bacteria . Streptococcus pyogenes SS1448 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' . Komagataella pastoris . . . $entity_2 'recombinant technology' . Escherichia coli . plasmid pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-99% 13C; U-99% 15N] KTI55, 1.2 mM Kringle 2, 20 mM [U-2H] Bis-Tris-d19, 2 ug/mL DSS, 2 ug/mL sodium azide, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.2 mM 'natural abundance' Bis-Tris-d19 20 mM [U-2H] DSS 2 ug/mL 'natural abundance' 'sodium azide' 2 ug/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1.0 mM [U-99% 13C; U-99% 15N] Kringle 2, 1.2 mM KTI55, 20 mM [U-2H] Bis-Tris-d19, 2 ug/mL DSS, 2 ug/mL sodium azide, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM 'natural abundance' $entity_2 1.0 mM '[U-99% 13C; U-99% 15N]' Bis-Tris-d19 20 mM [U-2H] DSS 2 ug/mL 'natural abundance' '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 processing 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 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address Bonvin . . 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_TROSY-[1H-15N]_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TROSY-[1H-15N] HSQC' _Sample_label $sample_1 save_ save_3D_TROSY-HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO' _Sample_label $sample_1 save_ save_3D_TROSY-HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(CA)CO' _Sample_label $sample_1 save_ save_3D_TROSY-HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCACB' _Sample_label $sample_1 save_ save_3D_TROSY-C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-C(CO)NH' _Sample_label $sample_1 save_ save_3D_TROSY-HBHA(CBCA)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HBHA(CBCA)NH' _Sample_label $sample_1 save_ save_3D_TROSY-H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-H(CCO)NH' _Sample_label $sample_1 save_ save_2D_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY' _Sample_label $sample_1 save_ save_2D_IPAP_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY' _Sample_label $sample_2 save_ save_2D_IPAP_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP' _Sample_label $sample_2 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 carbons' 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 TROSY-[1H-15N] HSQC' '3D TROSY-HNCO' '3D TROSY-HN(CA)CO' '3D TROSY-HNCACB' '3D TROSY-C(CO)NH' '3D TROSY-HBHA(CBCA)NH' '3D TROSY-H(CCO)NH' '2D NOESY' '3D NOESY' '2D IPAP' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 2 SER HA H 4.264 0.02 1 2 -1 2 SER HB2 H 3.783 0.02 2 3 -1 2 SER HB3 H 3.773 0.02 2 4 -1 2 SER C C 174.600 0.20 1 5 -1 2 SER CA C 62.200 0.20 1 6 -1 2 SER CB C 63.920 0.20 1 7 85 3 LYS H H 8.506 0.02 1 8 85 3 LYS HA H 4.400 0.02 1 9 85 3 LYS HB2 H 1.736 0.02 2 10 85 3 LYS HB3 H 1.732 0.02 2 11 85 3 LYS HG2 H 1.401 0.02 2 12 85 3 LYS HG3 H 1.401 0.02 2 13 85 3 LYS C C 177.200 0.20 1 14 85 3 LYS CA C 56.640 0.20 1 15 85 3 LYS CB C 33.690 0.20 1 16 85 3 LYS CG C 25.010 0.20 1 17 85 3 LYS CD C 29.190 0.20 1 18 85 3 LYS N N 124.200 0.20 1 19 86 4 THR H H 8.410 0.02 1 20 86 4 THR HA H 4.302 0.02 1 21 86 4 THR HG2 H 1.162 0.02 1 22 86 4 THR C C 175.400 0.20 1 23 86 4 THR CA C 61.700 0.20 1 24 86 4 THR CB C 70.610 0.20 1 25 86 4 THR CG2 C 22.040 0.20 1 26 86 4 THR N N 115.700 0.20 1 27 87 5 ILE H H 8.402 0.02 1 28 87 5 ILE HA H 4.044 0.02 1 29 87 5 ILE HB H 1.775 0.02 1 30 87 5 ILE HG12 H 1.423 0.02 2 31 87 5 ILE HG13 H 1.100 0.02 2 32 87 5 ILE HG2 H 0.823 0.02 1 33 87 5 ILE C C 177.400 0.20 1 34 87 5 ILE CA C 61.490 0.20 1 35 87 5 ILE CB C 38.680 0.20 1 36 87 5 ILE CG1 C 27.520 0.20 1 37 87 5 ILE CG2 C 17.560 0.20 1 38 87 5 ILE N N 122.600 0.20 1 39 88 6 GLN H H 8.359 0.02 1 40 88 6 GLN HA H 4.234 0.02 1 41 88 6 GLN HB2 H 1.948 0.02 2 42 88 6 GLN HB3 H 1.936 0.02 2 43 88 6 GLN HG2 H 2.261 0.02 2 44 88 6 GLN HG3 H 2.261 0.02 2 45 88 6 GLN C C 176.400 0.20 1 46 88 6 GLN CA C 56.440 0.20 1 47 88 6 GLN CB C 29.440 0.20 1 48 88 6 GLN CG C 33.900 0.20 1 49 88 6 GLN N N 124.400 0.20 1 50 89 7 GLU H H 8.217 0.02 1 51 89 7 GLU HA H 4.146 0.02 1 52 89 7 GLU HB2 H 1.976 0.02 2 53 89 7 GLU HB3 H 1.856 0.02 2 54 89 7 GLU HG2 H 2.235 0.02 2 55 89 7 GLU HG3 H 2.235 0.02 2 56 89 7 GLU C C 176.900 0.20 1 57 89 7 GLU CA C 57.180 0.20 1 58 89 7 GLU CB C 30.000 0.20 1 59 89 7 GLU CG C 36.300 0.20 1 60 89 7 GLU N N 122.000 0.20 1 61 90 8 LYS H H 8.054 0.02 1 62 90 8 LYS HA H 4.200 0.02 1 63 90 8 LYS HB2 H 1.782 0.02 2 64 90 8 LYS HB3 H 1.687 0.02 2 65 90 8 LYS C C 176.500 0.20 1 66 90 8 LYS CA C 56.790 0.20 1 67 90 8 LYS CB C 33.030 0.20 1 68 90 8 LYS CD C 29.510 0.20 1 69 90 8 LYS N N 122.000 0.20 1 70 91 9 GLU H H 8.289 0.02 1 71 91 9 GLU HA H 4.180 0.02 1 72 91 9 GLU C C 177.100 0.20 1 73 91 9 GLU CA C 56.640 0.20 1 74 91 9 GLU CB C 30.260 0.20 1 75 91 9 GLU N N 122.800 0.20 1 76 92 10 GLN HA H 4.232 0.02 1 77 92 10 GLN HB2 H 1.944 0.02 2 78 92 10 GLN HB3 H 1.944 0.02 2 79 92 10 GLN HG2 H 2.279 0.02 2 80 92 10 GLN HG3 H 2.279 0.02 2 81 92 10 GLN C C 175.900 0.20 1 82 92 10 GLN CA C 55.870 0.20 1 83 92 10 GLN CB C 29.530 0.20 1 84 92 10 GLN CG C 33.890 0.20 1 85 93 11 GLU H H 8.340 0.02 1 86 93 11 GLU HA H 4.173 0.02 1 87 93 11 GLU HB2 H 1.907 0.02 2 88 93 11 GLU HB3 H 1.895 0.02 2 89 93 11 GLU HG2 H 2.195 0.02 2 90 93 11 GLU HG3 H 2.195 0.02 2 91 93 11 GLU C C 176.200 0.20 1 92 93 11 GLU CA C 56.680 0.20 1 93 93 11 GLU CB C 30.410 0.20 1 94 93 11 GLU CG C 36.430 0.20 1 95 93 11 GLU N N 122.100 0.20 1 96 94 12 LEU H H 8.196 0.02 1 97 94 12 LEU HA H 4.212 0.02 1 98 94 12 LEU HB2 H 1.571 0.02 2 99 94 12 LEU HB3 H 1.482 0.02 2 100 94 12 LEU HD1 H 0.808 0.02 2 101 94 12 LEU HD2 H 0.808 0.02 2 102 94 12 LEU C C 176.900 0.20 1 103 94 12 LEU CA C 55.150 0.20 1 104 94 12 LEU CB C 42.410 0.20 1 105 94 12 LEU CG C 27.050 0.20 1 106 94 12 LEU CD1 C 25.030 0.20 2 107 94 12 LEU CD2 C 23.750 0.20 2 108 94 12 LEU N N 124.500 0.20 1 109 95 13 LYS H H 8.140 0.02 1 110 95 13 LYS HA H 4.151 0.02 1 111 95 13 LYS HB2 H 1.737 0.02 2 112 95 13 LYS HB3 H 1.634 0.02 2 113 95 13 LYS HG2 H 1.414 0.02 2 114 95 13 LYS HG3 H 1.414 0.02 2 115 95 13 LYS C C 174.700 0.20 1 116 95 13 LYS CA C 55.560 0.20 1 117 95 13 LYS CB C 31.170 0.20 1 118 95 13 LYS CG C 25.170 0.20 1 119 95 13 LYS N N 122.800 0.20 1 120 96 14 ASN H H 8.186 0.02 1 121 96 14 ASN HA H 4.574 0.02 1 122 96 14 ASN HB2 H 2.660 0.02 2 123 96 14 ASN HB3 H 2.580 0.02 2 124 96 14 ASN C C 175.200 0.20 1 125 96 14 ASN CA C 56.160 0.20 1 126 96 14 ASN CB C 38.230 0.20 1 127 96 14 ASN N N 119.100 0.20 1 128 97 15 LEU H H 8.037 0.02 1 129 97 15 LEU HB2 H 1.664 0.02 2 130 97 15 LEU HB3 H 1.578 0.02 2 131 97 15 LEU HG H 1.517 0.02 1 132 97 15 LEU C C 175.800 0.20 1 133 97 15 LEU CA C 56.460 0.20 1 134 97 15 LEU N N 121.400 0.20 1 135 98 16 LYS H H 8.203 0.02 1 136 98 16 LYS HA H 4.001 0.02 1 137 98 16 LYS HB2 H 1.921 0.02 2 138 98 16 LYS HB3 H 1.865 0.02 2 139 98 16 LYS C C 179.800 0.20 1 140 98 16 LYS CA C 59.560 0.20 1 141 98 16 LYS CB C 32.450 0.20 1 142 98 16 LYS CG C 25.390 0.20 1 143 98 16 LYS CD C 29.640 0.20 1 144 98 16 LYS N N 121.900 0.20 1 145 99 17 ASP H H 8.719 0.02 1 146 99 17 ASP HA H 4.461 0.02 1 147 99 17 ASP HB2 H 2.804 0.02 2 148 99 17 ASP HB3 H 2.710 0.02 2 149 99 17 ASP C C 177.900 0.20 1 150 99 17 ASP CA C 56.460 0.20 1 151 99 17 ASP CB C 40.650 0.20 1 152 99 17 ASP N N 122.000 0.20 1 153 100 18 ASN H H 8.177 0.02 1 154 100 18 ASN HA H 4.509 0.02 1 155 100 18 ASN HB2 H 2.804 0.02 2 156 100 18 ASN HB3 H 2.772 0.02 2 157 100 18 ASN C C 179.100 0.20 1 158 100 18 ASN CA C 57.960 0.20 1 159 100 18 ASN CB C 37.790 0.20 1 160 100 18 ASN N N 118.400 0.20 1 161 101 19 VAL H H 8.071 0.02 1 162 101 19 VAL HA H 4.047 0.02 1 163 101 19 VAL HB H 1.770 0.02 1 164 101 19 VAL HG1 H 0.998 0.02 2 165 101 19 VAL HG2 H 0.998 0.02 2 166 101 19 VAL C C 178.700 0.20 1 167 101 19 VAL CA C 66.080 0.20 1 168 101 19 VAL CB C 32.450 0.20 1 169 101 19 VAL N N 120.700 0.20 1 170 102 20 GLU H H 7.911 0.02 1 171 102 20 GLU HA H 4.177 0.02 1 172 102 20 GLU HB2 H 2.181 0.02 2 173 102 20 GLU HB3 H 1.990 0.02 2 174 102 20 GLU HG2 H 2.239 0.02 2 175 102 20 GLU HG3 H 2.239 0.02 2 176 102 20 GLU C C 177.700 0.20 1 177 102 20 GLU CA C 58.160 0.20 1 178 102 20 GLU CB C 29.700 0.20 1 179 102 20 GLU CG C 36.270 0.20 1 180 102 20 GLU N N 122.700 0.20 1 181 103 21 LEU H H 8.027 0.02 1 182 103 21 LEU HA H 4.092 0.02 1 183 103 21 LEU HB2 H 1.519 0.02 2 184 103 21 LEU HB3 H 1.499 0.02 2 185 103 21 LEU HD1 H 0.812 0.02 2 186 103 21 LEU HD2 H 0.812 0.02 2 187 103 21 LEU C C 176.900 0.20 1 188 103 21 LEU CA C 55.090 0.20 1 189 103 21 LEU CB C 42.380 0.20 1 190 103 21 LEU CG C 26.940 0.20 1 191 103 21 LEU CD1 C 25.060 0.20 2 192 103 21 LEU CD2 C 23.920 0.20 2 193 103 21 LEU N N 121.400 0.20 1 194 104 22 GLU H H 8.528 0.02 1 195 104 22 GLU HA H 4.227 0.02 1 196 104 22 GLU HB2 H 2.001 0.02 2 197 104 22 GLU HB3 H 1.903 0.02 2 198 104 22 GLU HG2 H 2.214 0.02 2 199 104 22 GLU HG3 H 2.214 0.02 2 200 104 22 GLU C C 180.500 0.20 1 201 104 22 GLU CA C 56.120 0.20 1 202 104 22 GLU CB C 29.870 0.20 1 203 104 22 GLU CG C 36.230 0.20 1 204 104 22 GLU N N 123.000 0.20 1 205 105 23 ARG H H 8.445 0.02 1 206 105 23 ARG HA H 4.302 0.02 1 207 105 23 ARG HB2 H 1.816 0.02 2 208 105 23 ARG HB3 H 1.770 0.02 2 209 105 23 ARG C C 178.700 0.20 1 210 105 23 ARG CA C 59.060 0.20 1 211 105 23 ARG CB C 30.280 0.20 1 212 105 23 ARG CG C 29.340 0.20 1 213 105 23 ARG CD C 41.560 0.20 1 214 105 23 ARG N N 124.200 0.20 1 215 106 24 LEU H H 8.610 0.02 1 216 106 24 LEU HA H 4.140 0.02 1 217 106 24 LEU C C 178.100 0.20 1 218 106 24 LEU CA C 58.510 0.20 1 219 106 24 LEU CB C 41.330 0.20 1 220 106 24 LEU CD1 C 25.630 0.20 2 221 106 24 LEU CD2 C 23.190 0.20 2 222 106 24 LEU N N 120.600 0.20 1 223 107 25 LYS H H 8.066 0.02 1 224 107 25 LYS HA H 4.085 0.02 1 225 107 25 LYS C C 176.800 0.20 1 226 107 25 LYS CA C 57.030 0.20 1 227 107 25 LYS CB C 32.350 0.20 1 228 107 25 LYS CG C 25.050 0.20 1 229 107 25 LYS CD C 28.460 0.20 1 230 107 25 LYS N N 120.900 0.20 1 231 108 26 ASN H H 8.246 0.02 1 232 108 26 ASN HA H 4.496 0.02 1 233 108 26 ASN HB2 H 2.758 0.02 2 234 108 26 ASN HB3 H 2.737 0.02 2 235 108 26 ASN C C 177.100 0.20 1 236 108 26 ASN CA C 55.430 0.20 1 237 108 26 ASN CB C 41.030 0.20 1 238 108 26 ASN N N 121.100 0.20 1 239 109 27 GLU H H 8.480 0.02 1 240 109 27 GLU HA H 4.148 0.02 1 241 109 27 GLU HB2 H 2.006 0.02 2 242 109 27 GLU HB3 H 1.898 0.02 2 243 109 27 GLU C C 178.100 0.20 1 244 109 27 GLU CA C 58.230 0.20 1 245 109 27 GLU CB C 30.190 0.20 1 246 109 27 GLU CG C 36.410 0.20 1 247 109 27 GLU N N 122.400 0.20 1 248 110 28 ARG H H 8.121 0.02 1 249 110 28 ARG HA H 4.049 0.02 1 250 110 28 ARG HB2 H 1.800 0.02 2 251 110 28 ARG HB3 H 1.724 0.02 2 252 110 28 ARG HG2 H 1.429 0.02 2 253 110 28 ARG HG3 H 1.429 0.02 2 254 110 28 ARG C C 178.900 0.20 1 255 110 28 ARG CA C 59.460 0.20 1 256 110 28 ARG CB C 30.420 0.20 1 257 110 28 ARG CG C 27.420 0.20 1 258 110 28 ARG N N 121.800 0.20 1 259 111 29 HIS H H 7.722 0.02 1 260 111 29 HIS HA H 4.450 0.02 1 261 111 29 HIS HB2 H 3.428 0.02 2 262 111 29 HIS HB3 H 3.357 0.02 2 263 111 29 HIS C C 178.700 0.20 1 264 111 29 HIS CA C 57.590 0.20 1 265 111 29 HIS CB C 29.730 0.20 1 266 111 29 HIS N N 116.900 0.20 1 267 112 30 ASP H H 8.165 0.02 1 268 112 30 ASP HA H 4.493 0.02 1 269 112 30 ASP HB2 H 2.776 0.02 2 270 112 30 ASP HB3 H 2.736 0.02 2 271 112 30 ASP C C 177.000 0.20 1 272 112 30 ASP CA C 56.400 0.20 1 273 112 30 ASP CB C 40.700 0.20 1 274 112 30 ASP N N 118.900 0.20 1 275 113 31 HIS H H 8.179 0.02 1 276 113 31 HIS HA H 4.604 0.02 1 277 113 31 HIS HB2 H 3.378 0.02 2 278 113 31 HIS HB3 H 3.175 0.02 2 279 113 31 HIS C C 175.300 0.20 1 280 113 31 HIS CA C 56.370 0.20 1 281 113 31 HIS CB C 29.230 0.20 1 282 113 31 HIS N N 118.200 0.20 1 283 114 32 ASP H H 8.010 0.02 1 284 114 32 ASP HA H 4.525 0.02 1 285 114 32 ASP HB2 H 2.774 0.02 2 286 114 32 ASP HB3 H 2.740 0.02 2 287 114 32 ASP C C 176.900 0.20 1 288 114 32 ASP CA C 55.200 0.20 1 289 114 32 ASP CB C 41.000 0.20 1 290 114 32 ASP N N 122.400 0.20 1 291 115 33 GLU H H 8.456 0.02 1 292 115 33 GLU HA H 4.151 0.02 1 293 115 33 GLU HB2 H 1.996 0.02 2 294 115 33 GLU HB3 H 1.958 0.02 2 295 115 33 GLU HG2 H 2.272 0.02 2 296 115 33 GLU HG3 H 2.272 0.02 2 297 115 33 GLU C C 178.800 0.20 1 298 115 33 GLU CA C 57.320 0.20 1 299 115 33 GLU CB C 30.020 0.20 1 300 115 33 GLU CG C 36.350 0.20 1 301 115 33 GLU N N 121.800 0.20 1 302 116 34 GLU H H 8.306 0.02 1 303 116 34 GLU HA H 4.100 0.02 1 304 116 34 GLU HB2 H 2.002 0.02 2 305 116 34 GLU HB3 H 1.975 0.02 2 306 116 34 GLU HG2 H 2.246 0.02 2 307 116 34 GLU HG3 H 2.246 0.02 2 308 116 34 GLU C C 177.900 0.20 1 309 116 34 GLU CA C 58.320 0.20 1 310 116 34 GLU CB C 29.660 0.20 1 311 116 34 GLU CG C 36.200 0.20 1 312 116 34 GLU N N 121.500 0.20 1 313 117 35 ALA H H 8.088 0.02 1 314 117 35 ALA HA H 4.113 0.02 1 315 117 35 ALA HB H 1.368 0.02 1 316 117 35 ALA C C 180.100 0.20 1 317 117 35 ALA CA C 54.340 0.20 1 318 117 35 ALA CB C 19.050 0.20 1 319 117 35 ALA N N 123.400 0.20 1 320 118 36 GLU H H 8.091 0.02 1 321 118 36 GLU HA H 4.121 0.02 1 322 118 36 GLU HB2 H 2.049 0.02 2 323 118 36 GLU HB3 H 1.999 0.02 2 324 118 36 GLU HG2 H 2.156 0.02 2 325 118 36 GLU HG3 H 2.156 0.02 2 326 118 36 GLU C C 178.100 0.20 1 327 118 36 GLU CA C 59.390 0.20 1 328 118 36 GLU CB C 29.880 0.20 1 329 118 36 GLU CG C 36.610 0.20 1 330 118 36 GLU N N 119.500 0.20 1 331 119 37 ARG H H 7.781 0.02 1 332 119 37 ARG HA H 4.117 0.02 1 333 119 37 ARG HB2 H 1.865 0.02 2 334 119 37 ARG HB3 H 1.865 0.02 2 335 119 37 ARG HG2 H 1.570 0.02 2 336 119 37 ARG HG3 H 1.442 0.02 2 337 119 37 ARG HD2 H 3.201 0.02 2 338 119 37 ARG HD3 H 3.201 0.02 2 339 119 37 ARG C C 178.200 0.20 1 340 119 37 ARG CA C 58.180 0.20 1 341 119 37 ARG CB C 30.250 0.20 1 342 119 37 ARG N N 120.100 0.20 1 343 120 38 LYS H H 8.152 0.02 1 344 120 38 LYS HA H 4.065 0.02 1 345 120 38 LYS HB2 H 1.792 0.02 2 346 120 38 LYS HB3 H 1.788 0.02 2 347 120 38 LYS HG2 H 1.445 0.02 2 348 120 38 LYS HG3 H 1.445 0.02 2 349 120 38 LYS HD2 H 1.597 0.02 2 350 120 38 LYS HD3 H 1.597 0.02 2 351 120 38 LYS C C 177.600 0.20 1 352 120 38 LYS CA C 57.960 0.20 1 353 120 38 LYS CB C 32.450 0.20 1 354 120 38 LYS CG C 25.040 0.20 1 355 120 38 LYS CD C 28.830 0.20 1 356 120 38 LYS N N 121.300 0.20 1 357 121 39 ALA H H 7.922 0.02 1 358 121 39 ALA HA H 4.147 0.02 1 359 121 39 ALA HB H 1.382 0.02 1 360 121 39 ALA C C 179.300 0.20 1 361 121 39 ALA CA C 53.780 0.20 1 362 121 39 ALA CB C 18.640 0.20 1 363 121 39 ALA N N 122.900 0.20 1 364 122 40 LEU H H 7.811 0.02 1 365 122 40 LEU HA H 4.092 0.02 1 366 122 40 LEU HB2 H 1.648 0.02 2 367 122 40 LEU HB3 H 1.648 0.02 2 368 122 40 LEU HG H 1.532 0.02 1 369 122 40 LEU HD1 H 0.843 0.02 2 370 122 40 LEU HD2 H 0.843 0.02 2 371 122 40 LEU C C 178.500 0.20 1 372 122 40 LEU CA C 56.420 0.20 1 373 122 40 LEU CB C 42.170 0.20 1 374 122 40 LEU CG C 26.920 0.20 1 375 122 40 LEU CD1 C 24.840 0.20 2 376 122 40 LEU CD2 C 23.950 0.20 2 377 122 40 LEU N N 120.300 0.20 1 378 123 41 GLU H H 8.080 0.02 1 379 123 41 GLU HA H 4.146 0.02 1 380 123 41 GLU HB2 H 2.019 0.02 2 381 123 41 GLU HB3 H 1.949 0.02 2 382 123 41 GLU HG2 H 2.229 0.02 2 383 123 41 GLU HG3 H 2.229 0.02 2 384 123 41 GLU C C 177.800 0.20 1 385 123 41 GLU CA C 57.030 0.20 1 386 123 41 GLU CB C 30.100 0.20 1 387 123 41 GLU CG C 36.360 0.20 1 388 123 41 GLU N N 120.700 0.20 1 389 124 42 ASP H H 8.246 0.02 1 390 124 42 ASP HA H 4.451 0.02 1 391 124 42 ASP HB2 H 2.617 0.02 2 392 124 42 ASP HB3 H 2.610 0.02 2 393 124 42 ASP C C 175.900 0.20 1 394 124 42 ASP CA C 55.970 0.20 1 395 124 42 ASP CB C 41.130 0.20 1 396 124 42 ASP N N 121.000 0.20 1 397 125 43 LYS H H 8.117 0.02 1 398 125 43 LYS HB2 H 1.787 0.02 2 399 125 43 LYS HB3 H 1.773 0.02 2 400 125 43 LYS HG2 H 1.383 0.02 2 401 125 43 LYS HG3 H 1.383 0.02 2 402 125 43 LYS C C 177.500 0.20 1 403 125 43 LYS CA C 56.590 0.20 1 404 125 43 LYS CB C 32.640 0.20 1 405 125 43 LYS CG C 25.030 0.20 1 406 125 43 LYS CD C 28.760 0.20 1 407 125 43 LYS N N 121.500 0.20 1 408 126 44 LEU H H 7.935 0.02 1 409 126 44 LEU HA H 4.202 0.02 1 410 126 44 LEU HB2 H 1.610 0.02 2 411 126 44 LEU HB3 H 1.586 0.02 2 412 126 44 LEU HD1 H 0.818 0.02 2 413 126 44 LEU HD2 H 0.818 0.02 2 414 126 44 LEU C C 177.700 0.20 1 415 126 44 LEU CA C 55.700 0.20 1 416 126 44 LEU CB C 42.050 0.20 1 417 126 44 LEU CG C 26.960 0.20 1 418 126 44 LEU CD1 C 24.710 0.20 2 419 126 44 LEU CD2 C 23.350 0.20 2 420 126 44 LEU N N 122.900 0.20 1 421 127 45 ALA H H 7.912 0.02 1 422 127 45 ALA HA H 4.180 0.02 1 423 127 45 ALA HB H 1.312 0.02 1 424 127 45 ALA C C 177.600 0.20 1 425 127 45 ALA CA C 52.720 0.20 1 426 127 45 ALA CB C 19.230 0.20 1 427 127 45 ALA N N 123.800 0.20 1 428 128 46 ASP H H 8.140 0.02 1 429 128 46 ASP HA H 4.464 0.02 1 430 128 46 ASP HB2 H 2.621 0.02 2 431 128 46 ASP HB3 H 2.593 0.02 2 432 128 46 ASP C C 177.200 0.20 1 433 128 46 ASP CA C 55.320 0.20 1 434 128 46 ASP CB C 41.260 0.20 1 435 128 46 ASP N N 120.400 0.20 1 436 129 47 LYS H H 7.937 0.02 1 437 129 47 LYS HA H 4.217 0.02 1 438 129 47 LYS HB2 H 1.809 0.02 2 439 129 47 LYS HB3 H 1.736 0.02 2 440 129 47 LYS HG2 H 1.336 0.02 2 441 129 47 LYS HG3 H 1.271 0.02 2 442 129 47 LYS C C 177.500 0.20 1 443 129 47 LYS CA C 56.710 0.20 1 444 129 47 LYS CB C 32.890 0.20 1 445 129 47 LYS CG C 24.650 0.20 1 446 129 47 LYS CD C 29.410 0.20 1 447 129 47 LYS N N 121.300 0.20 1 448 130 48 GLN H H 8.395 0.02 1 449 130 48 GLN HA H 4.169 0.02 1 450 130 48 GLN HB2 H 1.952 0.02 2 451 130 48 GLN HB3 H 1.928 0.02 2 452 130 48 GLN HG2 H 2.267 0.02 2 453 130 48 GLN HG3 H 2.267 0.02 2 454 130 48 GLN C C 176.900 0.20 1 455 130 48 GLN CA C 56.980 0.20 1 456 130 48 GLN CB C 29.390 0.20 1 457 130 48 GLN CG C 33.850 0.20 1 458 130 48 GLN N N 122.500 0.20 1 459 131 49 GLU H H 8.389 0.02 1 460 131 49 GLU HA H 4.148 0.02 1 461 131 49 GLU HB2 H 1.928 0.02 2 462 131 49 GLU HB3 H 1.830 0.02 2 463 131 49 GLU HG2 H 2.118 0.02 2 464 131 49 GLU HG3 H 2.118 0.02 2 465 131 49 GLU C C 176.000 0.20 1 466 131 49 GLU CA C 56.610 0.20 1 467 131 49 GLU CB C 30.520 0.20 1 468 131 49 GLU CG C 36.370 0.20 1 469 131 49 GLU N N 122.500 0.20 1 470 132 50 HIS H H 8.467 0.02 1 471 132 50 HIS HA H 4.588 0.02 1 472 132 50 HIS HB2 H 3.112 0.02 2 473 132 50 HIS HB3 H 3.108 0.02 2 474 132 50 HIS C C 174.100 0.20 1 475 132 50 HIS CA C 55.500 0.20 1 476 132 50 HIS CB C 29.450 0.20 1 477 132 50 HIS N N 120.400 0.20 1 478 133 51 LEU H H 8.290 0.02 1 479 133 51 LEU HA H 4.314 0.02 1 480 133 51 LEU HB2 H 1.515 0.02 2 481 133 51 LEU HB3 H 1.471 0.02 2 482 133 51 LEU C C 176.000 0.20 1 483 133 51 LEU CA C 55.170 0.20 1 484 133 51 LEU CB C 42.360 0.20 1 485 133 51 LEU CG C 26.960 0.20 1 486 133 51 LEU CD1 C 24.650 0.20 2 487 133 51 LEU CD2 C 23.460 0.20 2 488 133 51 LEU N N 125.500 0.20 1 489 134 52 ASP H H 8.360 0.02 1 490 134 52 ASP HA H 4.392 0.02 1 491 134 52 ASP HB2 H 2.643 0.02 2 492 134 52 ASP HB3 H 2.598 0.02 2 493 134 52 ASP C C 176.600 0.20 1 494 134 52 ASP CA C 54.900 0.20 1 495 134 52 ASP CB C 41.460 0.20 1 496 134 52 ASP N N 121.900 0.20 1 497 135 53 GLY H H 8.291 0.02 1 498 135 53 GLY HA2 H 3.823 0.02 2 499 135 53 GLY HA3 H 3.823 0.02 2 500 135 53 GLY C C 174.300 0.20 1 501 135 53 GLY CA C 45.630 0.20 1 502 135 53 GLY N N 114.900 0.20 1 503 136 54 ALA H H 8.213 0.02 1 504 136 54 ALA HA H 4.238 0.02 1 505 136 54 ALA HB H 1.297 0.02 1 506 136 54 ALA C C 177.600 0.20 1 507 136 54 ALA CA C 52.420 0.20 1 508 136 54 ALA CB C 19.570 0.20 1 509 136 54 ALA N N 123.800 0.20 1 510 137 55 LEU H H 8.235 0.02 1 511 137 55 LEU HA H 4.202 0.02 1 512 137 55 LEU HB2 H 1.490 0.02 2 513 137 55 LEU HB3 H 1.488 0.02 2 514 137 55 LEU HD1 H 0.787 0.02 2 515 137 55 LEU HD2 H 0.787 0.02 2 516 137 55 LEU C C 176.900 0.20 1 517 137 55 LEU CA C 55.150 0.20 1 518 137 55 LEU CB C 42.270 0.20 1 519 137 55 LEU CG C 27.030 0.20 1 520 137 55 LEU N N 122.400 0.20 1 521 138 56 ARG H H 8.022 0.02 1 522 138 56 ARG HA H 4.215 0.02 1 523 138 56 ARG HB2 H 1.657 0.02 2 524 138 56 ARG HB3 H 1.618 0.02 2 525 138 56 ARG HG2 H 1.496 0.02 2 526 138 56 ARG HG3 H 1.496 0.02 2 527 138 56 ARG HD2 H 3.071 0.02 2 528 138 56 ARG HD3 H 3.071 0.02 2 529 138 56 ARG C C 174.800 0.20 1 530 138 56 ARG CA C 55.700 0.20 1 531 138 56 ARG CB C 31.120 0.20 1 532 138 56 ARG CG C 26.980 0.20 1 533 138 56 ARG CD C 43.270 0.20 1 534 138 56 ARG N N 122.500 0.20 1 535 139 57 TYR H H 7.639 0.02 1 536 139 57 TYR HA H 4.284 0.02 1 537 139 57 TYR HB2 H 3.004 0.02 2 538 139 57 TYR HB3 H 2.762 0.02 2 539 139 57 TYR C C 180.400 0.20 1 540 139 57 TYR CA C 59.080 0.20 1 541 139 57 TYR CB C 39.600 0.20 1 542 139 57 TYR N N 126.700 0.20 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D TROSY-[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 30687 >> _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 1 >> _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D TROSY-[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 >> >> Lys3N-HN 124.171 8.506 3657702 >> Thr4N-HN 115.669 8.410 6904455 >> Ile5N-HN 122.556 8.402 15175020 >> Gln6N-HN 124.393 8.359 2822366 >> Glu7N-HN 122.003 8.217 7023349 >> Lys8N-HN 121.994 8.054 2843585 >> Glu9N-HN 122.817 8.289 6035610 >> Glu11N-HN 122.078 8.340 30345616 >> Leu12N-HN 124.546 8.196 5690927 >> Lys13N-HN 122.846 8.140 5660849 >> Asn14N-HN 119.115 8.186 4116703 >> Leu15N-HN 121.428 8.037 36910988 >> Lys16N-HN 121.873 8.203 7465201 >> Asp17N-HN 121.961 8.719 5131759 >> Asn18N-HN 118.417 8.177 17455888 >> Val19N-HN 120.731 8.071 30670876 >> Glu20N-HN 122.741 7.911 27447274 >> Leu21N-HN 121.411 8.027 61722608 >> Glu22N-HN 122.981 8.528 1938147 >> Arg23N-HN 124.221 8.445 5509054 >> Leu24N-HN 120.557 8.610 2699191 >> Lys25N-HN 120.854 8.066 13085149 >> Asn26N-HN 121.130 8.246 31940588 >> Glu27N-HN 122.408 8.480 14106275 >> Arg28N-HN 121.786 8.121 16843986 >> His29N-HN 116.946 7.722 1709921 >> Asp30N-HN 118.879 8.165 5304014 >> His31N-HN 118.208 8.178 15138648 >> Asp32N-HN 122.407 8.010 22432404 >> Glu33N-HN 121.796 8.456 4148209 >> Glu34N-HN 121.466 8.306 21918796 >> Ala35N-HN 123.366 8.088 22586956 >> Glu36N-HN 119.532 8.091 28138404 >> Arg37N-HN 120.081 7.781 9624454 >> Lys38N-HN 121.296 8.152 18045698 >> Ala39N-HN 122.865 7.922 20365230 >> Leu40N-HN 120.293 7.811 27486526 >> Glu41N-HN 120.695 8.080 37309864 >> Asp42N-HN 120.995 8.246 32463138 >> Lys43N-HN 121.487 8.117 14367586 >> Leu44N-HN 122.946 7.935 8485730 >> Ala45N-HN 123.828 7.912 20962584 >> Asp46N-HN 120.376 8.140 2226441 >> Lys47N-HN 121.282 7.937 24669104 >> Gln48N-HN 122.530 8.395 13411860 >> Glu49N-HN 122.506 8.389 7155198 >> His50N-HN 120.382 8.467 4105410 >> Leu51N-HN 125.520 8.290 4353170 >> Asp52N-HN 121.868 8.360 34116456 >> Gly53N-HN 114.869 8.291 8236611 >> Ala54N-HN 123.781 8.213 9423522 >> Leu55N-HN 122.400 8.235 5298916 >> Arg56N-HN 122.466 8.022 53682496 >> Tyr57N-HN 126.654 7.639 57889104 >>; >> >> 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 . . 17 ppm . . . 4.7 . . 30687 1 >> 2 . . N 15 N . . 26 ppm . . . 119 . . 30687 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _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_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30687 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _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 1 >> _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 >> _Spectral_peak_list.Experiment_ID 11 >> _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 >> >> Val2N-HN 124.293 7.883 38278860 >> Glu3N-HN 125.935 8.404 233714064 >> Phe4N-HN 122.244 8.267 199726448 >> Ser5N-HN 118.262 8.114 150258576 >> Glu6N-HN 123.470 8.364 96201040 >> Glu7N-HN 123.192 8.366 161534688 >> Cys8N-HN 115.481 7.873 91909208 >> Met9N-HN 117.976 9.313 32102574 >> His10N-HN 124.801 9.470 33005740 >> Ser12N-HN 122.382 8.965 24944256 >> Gly13N-HN 109.657 8.970 39608176 >> Glu14N-HN 124.218 9.526 47979712 >> Asn15N-HN 113.385 8.382 33368508 >> Tyr16N-HN 121.862 7.563 38970776 >> Asp17N-HN 130.742 8.676 28347246 >> Lys19N-HN 118.000 9.212 31967672 >> Ile20N-HN 123.190 7.488 36933272 >> Ser21N-HN 123.288 8.752 39915412 >> Lys22N-HN 120.064 7.090 57879848 >> Thr23N-HN 111.628 9.073 40631752 >> Met24N-HN 118.598 9.332 23187176 >> Ser25N-HN 115.380 7.821 32958340 >> Gly26N-HN 111.251 8.082 37595644 >> Leu27N-HN 121.188 7.129 38337704 >> Glu28N-HN 122.959 8.639 51754096 >> Cys29N-HN 126.052 8.569 28224192 >> Gln30N-HN 128.100 9.607 21201828 >> Ala31N-HN 129.112 8.666 37085064 >> Trp32N-HE1 131.959 11.380 44601928 >> Trp32N-HN 123.930 7.649 32665132 >> Asp33N-HN 113.826 8.725 45796904 >> Ser34N-HN 114.892 7.990 64614504 >> Gln35N-HN 124.110 8.316 35804936 >> Ser36N-HN 113.395 7.668 47571360 >> His38N-HN 123.449 8.729 44792880 >> Ala39N-HN 128.710 8.553 39020620 >> His40N-HN 121.210 9.217 40844552 >> Gly41N-HN 106.655 9.048 20717728 >> Tyr42N-HN 134.013 11.948 24382108 >> Ile43N-HN 119.239 7.006 41111452 >> Ser45N-HN 108.147 7.926 44066008 >> Lys46N-HN 122.637 7.686 35750632 >> Phe47N-HN 115.801 6.932 79188072 >> Asn49N-HN 115.382 8.591 41805520 >> Lys50N-HN 116.487 7.580 39733904 >> Leu52N-HN 122.309 8.811 30305388 >> Lys53N-HN 124.751 7.065 42560104 >> Lys54N-HN 118.537 8.729 37656812 >> Asn55N-HN 124.378 7.514 28185318 >> Tyr56N-HN 115.665 7.564 45849612 >> Cys57N-HN 119.709 9.084 36164720 >> Arg58N-HN 123.333 9.102 21897120 >> Asn59N-HN 114.088 8.835 24824580 >> Asp61N-HN 119.066 8.857 38197592 >> Arg62N-HN 115.638 8.218 39449540 >> Asp63N-HN 121.813 9.549 36427028 >> Leu64N-HN 122.154 10.785 27839308 >> Arg65N-HN 109.313 7.579 49888516 >> Trp67N-HE1 130.198 10.190 25831152 >> Trp67N-HN 121.708 8.668 27996260 >> Cys68N-HN 110.058 8.331 32126200 >> Phe69N-HN 120.954 7.965 21830312 >> Thr70N-HN 112.683 7.837 32451168 >> Thr71N-HN 104.597 8.004 26279820 >> Asp72N-HN 126.634 8.982 37696416 >> Asn74N-HN 114.521 8.891 52963916 >> Lys75N-HN 123.384 7.880 53614828 >> Arg76N-HN 129.482 8.758 27257714 >> Trp77N-HE1 132.035 9.547 50579912 >> Trp77N-HN 109.141 7.314 52244172 >> Glu78N-HN 119.809 8.579 30822024 >> Tyr79N-HN 119.827 7.529 28072304 >> Cys80N-HN 118.943 9.321 23481128 >> Asp81N-HN 125.166 9.663 39811656 >> Ile82N-HN 125.646 7.751 45746296 >> Arg84N-HN 122.705 8.592 58057500 >> Cys85N-HN 124.461 8.739 46192196 >> Ala86N-HN 126.840 8.656 76212824 >> Ala87N-HN 128.849 7.823 248787808 >>; >> >> 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 . . 17 ppm . . . 4.7 . . 30687 2 >> 2 . . N 15 N . . 36 ppm . . . 119 . . 30687 2 >> >> stop_ >> >>save_ >> ; save_