data_30686 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of AGL55-Kringle 2 complex ; _BMRB_accession_number 30686 _BMRB_flat_file_name bmr30686.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" 293 "13C chemical shifts" 220 "15N chemical shifts" 52 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 6742.396 _Mol_thiol_state 'not present' _Details . _Residue_count 57 _Mol_residue_sequence ; GSAGLQEKERELEDLKDAEL KRLNEERHDHDKREAERKAL EDKLADKQEHLDGALRY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 95 ALA 4 96 GLY 5 97 LEU 6 98 GLN 7 99 GLU 8 100 LYS 9 101 GLU 10 102 ARG 11 103 GLU 12 104 LEU 13 105 GLU 14 106 ASP 15 107 LEU 16 108 LYS 17 109 ASP 18 110 ALA 19 111 GLU 20 112 LEU 21 113 LYS 22 114 ARG 23 115 LEU 24 116 ASN 25 117 GLU 26 118 GLU 27 119 ARG 28 120 HIS 29 121 ASP 30 122 HIS 31 123 ASP 32 124 LYS 33 125 ARG 34 126 GLU 35 127 ALA 36 128 GLU 37 129 ARG 38 130 LYS 39 131 ALA 40 132 LEU 41 133 GLU 42 134 ASP 43 135 LYS 44 136 LEU 45 137 ALA 46 138 ASP 47 139 LYS 48 140 GLN 49 141 GLU 50 142 HIS 51 143 LEU 52 144 ASP 53 145 GLY 54 146 ALA 55 147 LEU 56 148 ARG 57 149 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' 1138874 Bacteria . Streptococcus pyogenes NS88.2 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] AGL55, 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 AGL55, 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 HB2 H 3.806 0.02 2 2 -1 2 SER HB3 H 3.789 0.02 2 3 -1 2 SER C C 174.400 0.20 1 4 -1 2 SER CA C 59.250 0.20 1 5 -1 2 SER CB C 63.980 0.20 1 6 95 3 ALA H H 8.507 0.02 1 7 95 3 ALA HA H 4.268 0.02 1 8 95 3 ALA HB H 1.351 0.02 1 9 95 3 ALA C C 178.200 0.20 1 10 95 3 ALA CB C 19.110 0.20 1 11 95 3 ALA N N 126.875 0.20 1 12 96 4 GLY H H 8.359 0.02 1 13 96 4 GLY HA2 H 3.875 0.02 2 14 96 4 GLY HA3 H 3.875 0.02 2 15 96 4 GLY C C 174.500 0.20 1 16 96 4 GLY CA C 45.410 0.20 1 17 96 4 GLY N N 108.820 0.20 1 18 97 5 LEU H H 8.071 0.02 1 19 97 5 LEU HA H 4.204 0.02 1 20 97 5 LEU HB2 H 1.554 0.02 2 21 97 5 LEU HB3 H 1.547 0.02 2 22 97 5 LEU HD1 H 0.808 0.02 2 23 97 5 LEU HD2 H 0.808 0.02 2 24 97 5 LEU C C 178.000 0.20 1 25 97 5 LEU CA C 55.890 0.20 1 26 97 5 LEU CB C 42.360 0.20 1 27 97 5 LEU CG C 26.640 0.20 1 28 97 5 LEU CD1 C 23.480 0.20 2 29 97 5 LEU CD2 C 23.480 0.20 2 30 97 5 LEU N N 122.360 0.20 1 31 98 6 GLN H H 8.482 0.02 1 32 98 6 GLN HA H 4.220 0.02 1 33 98 6 GLN HB2 H 2.018 0.02 2 34 98 6 GLN HB3 H 1.973 0.02 2 35 98 6 GLN HG2 H 2.319 0.02 2 36 98 6 GLN HG3 H 2.319 0.02 2 37 98 6 GLN C C 176.900 0.20 1 38 98 6 GLN CA C 56.740 0.20 1 39 98 6 GLN CB C 29.060 0.20 1 40 98 6 GLN CG C 34.030 0.20 1 41 98 6 GLN N N 121.242 0.20 1 42 99 7 GLU H H 8.466 0.02 1 43 99 7 GLU HA H 4.094 0.02 1 44 99 7 GLU HB2 H 2.007 0.02 2 45 99 7 GLU HB3 H 1.949 0.02 2 46 99 7 GLU HG2 H 2.221 0.02 2 47 99 7 GLU HG3 H 2.221 0.02 2 48 99 7 GLU C C 177.600 0.20 1 49 99 7 GLU CA C 58.170 0.20 1 50 99 7 GLU CB C 29.930 0.20 1 51 99 7 GLU CG C 36.240 0.20 1 52 99 7 GLU N N 122.440 0.20 1 53 100 8 LYS H H 8.245 0.02 1 54 100 8 LYS HA H 4.146 0.02 1 55 100 8 LYS HB2 H 1.793 0.02 2 56 100 8 LYS HB3 H 1.792 0.02 2 57 100 8 LYS HG2 H 1.387 0.02 2 58 100 8 LYS HG3 H 1.387 0.02 2 59 100 8 LYS C C 177.900 0.20 1 60 100 8 LYS CA C 57.650 0.20 1 61 100 8 LYS CB C 32.440 0.20 1 62 100 8 LYS CG C 24.530 0.20 1 63 100 8 LYS CD C 28.550 0.20 1 64 100 8 LYS CE C 40.930 0.20 1 65 100 8 LYS N N 121.548 0.20 1 66 101 9 GLU H H 8.253 0.02 1 67 101 9 GLU HA H 4.082 0.02 1 68 101 9 GLU HB2 H 2.018 0.02 2 69 101 9 GLU HB3 H 1.993 0.02 2 70 101 9 GLU HG2 H 2.250 0.02 2 71 101 9 GLU HG3 H 2.250 0.02 2 72 101 9 GLU C C 178.000 0.20 1 73 101 9 GLU CA C 58.400 0.20 1 74 101 9 GLU CB C 29.700 0.20 1 75 101 9 GLU CG C 36.260 0.20 1 76 101 9 GLU N N 121.015 0.20 1 77 102 10 ARG H H 8.103 0.02 1 78 102 10 ARG HA H 4.219 0.02 1 79 102 10 ARG HB2 H 1.790 0.02 2 80 102 10 ARG HB3 H 1.710 0.02 2 81 102 10 ARG HG2 H 1.352 0.02 2 82 102 10 ARG HG3 H 1.352 0.02 2 83 102 10 ARG HD2 H 3.090 0.02 2 84 102 10 ARG HD3 H 3.090 0.02 2 85 102 10 ARG C C 176.700 0.20 1 86 102 10 ARG CA C 57.780 0.20 1 87 102 10 ARG CB C 30.230 0.20 1 88 102 10 ARG CG C 27.020 0.20 1 89 102 10 ARG N N 121.591 0.20 1 90 103 11 GLU H H 8.285 0.02 1 91 103 11 GLU HA H 4.192 0.02 1 92 103 11 GLU HB2 H 1.959 0.02 2 93 103 11 GLU HB3 H 1.959 0.02 2 94 103 11 GLU C C 176.000 0.20 1 95 103 11 GLU CA C 55.920 0.20 1 96 103 11 GLU CB C 29.480 0.20 1 97 103 11 GLU N N 121.496 0.20 1 98 104 12 LEU HA H 4.203 0.02 1 99 104 12 LEU HB2 H 1.547 0.02 2 100 104 12 LEU HB3 H 1.546 0.02 2 101 104 12 LEU HD1 H 0.836 0.02 2 102 104 12 LEU HD2 H 0.836 0.02 2 103 104 12 LEU C C 177.500 0.20 1 104 104 12 LEU CA C 56.080 0.20 1 105 104 12 LEU CB C 41.970 0.20 1 106 104 12 LEU CG C 26.700 0.20 1 107 104 12 LEU CD1 C 24.900 0.20 2 108 104 12 LEU CD2 C 23.600 0.20 2 109 105 13 GLU H H 8.633 0.02 1 110 105 13 GLU HA H 4.142 0.02 1 111 105 13 GLU HB2 H 2.034 0.02 2 112 105 13 GLU HB3 H 1.916 0.02 2 113 105 13 GLU HG2 H 2.166 0.02 2 114 105 13 GLU HG3 H 2.166 0.02 2 115 105 13 GLU C C 176.200 0.20 1 116 105 13 GLU CA C 57.090 0.20 1 117 105 13 GLU CB C 29.940 0.20 1 118 105 13 GLU CG C 36.290 0.20 1 119 105 13 GLU N N 121.315 0.20 1 120 106 14 ASP H H 8.159 0.02 1 121 106 14 ASP HA H 4.460 0.02 1 122 106 14 ASP HB2 H 2.575 0.02 2 123 106 14 ASP HB3 H 2.572 0.02 2 124 106 14 ASP C C 177.000 0.20 1 125 106 14 ASP CA C 54.560 0.20 1 126 106 14 ASP CB C 42.330 0.20 1 127 106 14 ASP N N 121.344 0.20 1 128 107 15 LEU H H 8.359 0.02 1 129 107 15 LEU HA H 4.464 0.02 1 130 107 15 LEU HB2 H 1.872 0.02 2 131 107 15 LEU HB3 H 1.787 0.02 2 132 107 15 LEU HD1 H 1.076 0.02 2 133 107 15 LEU HD2 H 1.076 0.02 2 134 107 15 LEU C C 178.000 0.20 1 135 107 15 LEU CA C 54.690 0.20 1 136 107 15 LEU CB C 41.310 0.20 1 137 107 15 LEU CG C 27.550 0.20 1 138 107 15 LEU N N 121.762 0.20 1 139 108 16 LYS H H 7.825 0.02 1 140 108 16 LYS HA H 4.282 0.02 1 141 108 16 LYS HB2 H 1.753 0.02 2 142 108 16 LYS HB3 H 1.753 0.02 2 143 108 16 LYS HD2 H 1.507 0.02 2 144 108 16 LYS HD3 H 1.507 0.02 2 145 108 16 LYS HE2 H 2.736 0.02 2 146 108 16 LYS HE3 H 2.736 0.02 2 147 108 16 LYS C C 178.600 0.20 1 148 108 16 LYS CA C 59.470 0.20 1 149 108 16 LYS CB C 32.560 0.20 1 150 108 16 LYS CG C 24.530 0.20 1 151 108 16 LYS CD C 29.630 0.20 1 152 108 16 LYS N N 120.785 0.20 1 153 109 17 ASP H H 8.384 0.02 1 154 109 17 ASP HA H 4.460 0.02 1 155 109 17 ASP HB2 H 2.775 0.02 2 156 109 17 ASP HB3 H 2.561 0.02 2 157 109 17 ASP C C 179.400 0.20 1 158 109 17 ASP CA C 57.690 0.20 1 159 109 17 ASP CB C 40.440 0.20 1 160 109 17 ASP N N 120.240 0.20 1 161 110 18 ALA H H 8.006 0.02 1 162 110 18 ALA HA H 4.129 0.02 1 163 110 18 ALA HB H 1.478 0.02 1 164 110 18 ALA C C 180.600 0.20 1 165 110 18 ALA CA C 55.080 0.20 1 166 110 18 ALA CB C 18.090 0.20 1 167 110 18 ALA N N 123.845 0.20 1 168 111 19 GLU H H 8.013 0.02 1 169 111 19 GLU HA H 4.010 0.02 1 170 111 19 GLU HB2 H 2.028 0.02 2 171 111 19 GLU HB3 H 2.025 0.02 2 172 111 19 GLU HG2 H 2.264 0.02 2 173 111 19 GLU HG3 H 2.264 0.02 2 174 111 19 GLU C C 178.600 0.20 1 175 111 19 GLU CA C 58.460 0.20 1 176 111 19 GLU CB C 29.850 0.20 1 177 111 19 GLU CG C 36.200 0.20 1 178 111 19 GLU N N 119.896 0.20 1 179 112 20 LEU H H 7.973 0.02 1 180 112 20 LEU HA H 4.155 0.02 1 181 112 20 LEU HB2 H 1.695 0.02 2 182 112 20 LEU HB3 H 1.665 0.02 2 183 112 20 LEU HD1 H 0.8498 0.02 2 184 112 20 LEU HD1 H 0.8498 0.02 2 185 112 20 LEU HD1 H 0.8498 0.02 2 186 112 20 LEU HD2 H 0.8498 0.02 2 187 112 20 LEU HD2 H 0.8498 0.02 2 188 112 20 LEU HD2 H 0.8498 0.02 2 189 112 20 LEU C C 179.000 0.20 1 190 112 20 LEU CA C 57.090 0.20 1 191 112 20 LEU CB C 41.960 0.20 1 192 112 20 LEU CG C 26.770 0.20 1 193 112 20 LEU CD1 C 23.700 0.20 2 194 112 20 LEU CD2 C 23.700 0.20 2 195 112 20 LEU N N 121.142 0.20 1 196 113 21 LYS H H 8.152 0.02 1 197 113 21 LYS HA H 4.079 0.02 1 198 113 21 LYS HB2 H 1.807 0.02 2 199 113 21 LYS HB3 H 1.755 0.02 2 200 113 21 LYS HG2 H 1.363 0.02 2 201 113 21 LYS HG3 H 1.363 0.02 2 202 113 21 LYS C C 178.300 0.20 1 203 113 21 LYS CA C 59.600 0.20 1 204 113 21 LYS CB C 32.440 0.20 1 205 113 21 LYS CG C 24.850 0.20 1 206 113 21 LYS CE C 40.920 0.20 1 207 113 21 LYS N N 121.345 0.20 1 208 114 22 ARG H H 8.247 0.02 1 209 114 22 ARG HA H 4.198 0.02 1 210 114 22 ARG HB2 H 1.763 0.02 2 211 114 22 ARG HB3 H 1.763 0.02 2 212 114 22 ARG HG2 H 1.377 0.02 2 213 114 22 ARG HG3 H 1.377 0.02 2 214 114 22 ARG HD2 H 3.093 0.02 2 215 114 22 ARG HD3 H 3.093 0.02 2 216 114 22 ARG C C 176.800 0.20 1 217 114 22 ARG CA C 58.550 0.20 1 218 114 22 ARG CB C 29.900 0.20 1 219 114 22 ARG N N 120.374 0.20 1 220 115 23 LEU H H 8.267 0.02 1 221 115 23 LEU HA H 4.201 0.02 1 222 115 23 LEU HB2 H 1.569 0.02 2 223 115 23 LEU HB3 H 1.569 0.02 2 224 115 23 LEU HD1 H 0.845 0.02 2 225 115 23 LEU HD1 H 0.845 0.02 2 226 115 23 LEU HD1 H 0.845 0.02 2 227 115 23 LEU HD2 H 0.845 0.02 2 228 115 23 LEU HD2 H 0.845 0.02 2 229 115 23 LEU HD2 H 0.845 0.02 2 230 115 23 LEU C C 176.000 0.20 1 231 115 23 LEU CA C 55.980 0.20 1 232 115 23 LEU CB C 42.130 0.20 1 233 115 23 LEU N N 121.015 0.20 1 234 116 24 ASN H H 7.627 0.02 1 235 116 24 ASN HB2 H 2.782 0.02 2 236 116 24 ASN HB3 H 2.782 0.02 2 237 116 24 ASN C C 178.700 0.20 1 238 116 24 ASN CB C 40.450 0.20 1 239 116 24 ASN N N 119.733 0.20 1 240 117 25 GLU H H 8.251 0.02 1 241 117 25 GLU C C 177.300 0.20 1 242 117 25 GLU CA C 55.700 0.20 1 243 117 25 GLU CB C 29.820 0.20 1 244 117 25 GLU CG C 36.570 0.20 1 245 117 25 GLU N N 120.447 0.20 1 246 118 26 GLU HA H 4.160 0.02 1 247 118 26 GLU HB2 H 1.971 0.02 2 248 118 26 GLU HB3 H 1.971 0.02 2 249 118 26 GLU HG2 H 2.220 0.02 2 250 118 26 GLU HG3 H 2.220 0.02 2 251 118 26 GLU C C 179.400 0.20 1 252 118 26 GLU CA C 59.420 0.20 1 253 118 26 GLU CB C 29.760 0.20 1 254 118 26 GLU CG C 36.310 0.20 1 255 119 27 ARG H H 7.953 0.02 1 256 119 27 ARG HA H 4.209 0.02 1 257 119 27 ARG HB2 H 1.774 0.02 2 258 119 27 ARG HB3 H 1.719 0.02 2 259 119 27 ARG HG2 H 1.482 0.02 2 260 119 27 ARG HG3 H 1.408 0.02 2 261 119 27 ARG C C 179.800 0.20 1 262 119 27 ARG CA C 56.480 0.20 1 263 119 27 ARG CB C 30.570 0.20 1 264 119 27 ARG N N 122.229 0.20 1 265 120 28 HIS H H 7.816 0.02 1 266 120 28 HIS HA H 4.356 0.02 1 267 120 28 HIS HB2 H 3.071 0.02 2 268 120 28 HIS HB3 H 3.071 0.02 2 269 120 28 HIS C C 177.400 0.20 1 270 120 28 HIS CA C 59.870 0.20 1 271 120 28 HIS CB C 29.100 0.20 1 272 120 28 HIS N N 118.048 0.20 1 273 121 29 ASP H H 8.847 0.02 1 274 121 29 ASP HA H 4.533 0.02 1 275 121 29 ASP HB2 H 2.759 0.02 2 276 121 29 ASP HB3 H 2.759 0.02 2 277 121 29 ASP C C 178.100 0.20 1 278 121 29 ASP CA C 57.410 0.20 1 279 121 29 ASP CB C 41.240 0.20 1 280 121 29 ASP N N 124.262 0.20 1 281 122 30 HIS H H 8.393 0.02 1 282 122 30 HIS HA H 4.472 0.02 1 283 122 30 HIS HB2 H 3.488 0.02 2 284 122 30 HIS HB3 H 3.352 0.02 2 285 122 30 HIS C C 177.300 0.20 1 286 122 30 HIS CA C 54.400 0.20 1 287 122 30 HIS CB C 29.710 0.20 1 288 122 30 HIS N N 120.253 0.20 1 289 123 31 ASP H H 7.636 0.02 1 290 123 31 ASP HA H 4.470 0.02 1 291 123 31 ASP HB2 H 2.578 0.02 2 292 123 31 ASP HB3 H 2.577 0.02 2 293 123 31 ASP C C 178.900 0.20 1 294 123 31 ASP CA C 57.100 0.20 1 295 123 31 ASP CB C 41.220 0.20 1 296 123 31 ASP N N 119.765 0.20 1 297 124 32 LYS H H 8.176 0.02 1 298 124 32 LYS HA H 4.175 0.02 1 299 124 32 LYS HB2 H 1.833 0.02 2 300 124 32 LYS HB3 H 1.729 0.02 2 301 124 32 LYS HG2 H 1.315 0.02 2 302 124 32 LYS HG3 H 1.315 0.02 2 303 124 32 LYS C C 178.700 0.20 1 304 124 32 LYS CA C 59.350 0.20 1 305 124 32 LYS CB C 32.580 0.20 1 306 124 32 LYS CG C 24.410 0.20 1 307 124 32 LYS CD C 28.760 0.20 1 308 124 32 LYS CE C 41.510 0.20 1 309 124 32 LYS N N 121.835 0.20 1 310 125 33 ARG H H 7.536 0.02 1 311 125 33 ARG HA H 4.041 0.02 1 312 125 33 ARG HB2 H 1.943 0.02 2 313 125 33 ARG HB3 H 1.818 0.02 2 314 125 33 ARG HG2 H 1.621 0.02 2 315 125 33 ARG HG3 H 1.621 0.02 2 316 125 33 ARG HD2 H 3.095 0.02 2 317 125 33 ARG HD3 H 3.095 0.02 2 318 125 33 ARG C C 179.600 0.20 1 319 125 33 ARG CA C 57.560 0.20 1 320 125 33 ARG CB C 30.000 0.20 1 321 125 33 ARG CG C 27.640 0.20 1 322 125 33 ARG CD C 43.260 0.20 1 323 125 33 ARG N N 120.522 0.20 1 324 126 34 GLU H H 8.226 0.02 1 325 126 34 GLU HA H 4.048 0.02 1 326 126 34 GLU HB2 H 2.087 0.02 2 327 126 34 GLU HB3 H 1.921 0.02 2 328 126 34 GLU C C 178.300 0.20 1 329 126 34 GLU CA C 58.580 0.20 1 330 126 34 GLU CB C 29.880 0.20 1 331 126 34 GLU CG C 36.340 0.20 1 332 126 34 GLU N N 121.074 0.20 1 333 127 35 ALA H H 7.995 0.02 1 334 127 35 ALA HA H 4.120 0.02 1 335 127 35 ALA HB H 1.421 0.02 1 336 127 35 ALA C C 180.800 0.20 1 337 127 35 ALA CA C 54.830 0.20 1 338 127 35 ALA CB C 18.140 0.20 1 339 127 35 ALA N N 122.974 0.20 1 340 128 36 GLU H H 8.026 0.02 1 341 128 36 GLU HA H 4.169 0.02 1 342 128 36 GLU HB2 H 1.975 0.02 2 343 128 36 GLU HB3 H 1.975 0.02 2 344 128 36 GLU HG2 H 2.250 0.02 2 345 128 36 GLU HG3 H 2.250 0.02 2 346 128 36 GLU C C 176.500 0.20 1 347 128 36 GLU CA C 56.740 0.20 1 348 128 36 GLU CB C 29.880 0.20 1 349 128 36 GLU CG C 36.260 0.20 1 350 128 36 GLU N N 122.510 0.20 1 351 129 37 ARG H H 7.946 0.02 1 352 129 37 ARG HA H 4.208 0.02 1 353 129 37 ARG HB2 H 1.880 0.02 2 354 129 37 ARG HB3 H 1.778 0.02 2 355 129 37 ARG HG2 H 1.479 0.02 2 356 129 37 ARG HG3 H 1.479 0.02 2 357 129 37 ARG HD2 H 3.108 0.02 2 358 129 37 ARG HD3 H 3.108 0.02 2 359 129 37 ARG C C 178.700 0.20 1 360 129 37 ARG CA C 56.480 0.20 1 361 129 37 ARG CB C 30.530 0.20 1 362 129 37 ARG CG C 27.180 0.20 1 363 129 37 ARG CD C 43.190 0.20 1 364 129 37 ARG N N 122.758 0.20 1 365 130 38 LYS H H 8.112 0.02 1 366 130 38 LYS HA H 4.001 0.02 1 367 130 38 LYS HB2 H 1.794 0.02 2 368 130 38 LYS HB3 H 1.780 0.02 2 369 130 38 LYS HG2 H 1.425 0.02 2 370 130 38 LYS HG3 H 1.425 0.02 2 371 130 38 LYS HE2 H 2.883 0.02 2 372 130 38 LYS HE3 H 2.883 0.02 2 373 130 38 LYS C C 177.900 0.20 1 374 130 38 LYS CA C 58.580 0.20 1 375 130 38 LYS CB C 32.480 0.20 1 376 130 38 LYS CG C 24.840 0.20 1 377 130 38 LYS CD C 29.560 0.20 1 378 130 38 LYS CE C 41.020 0.20 1 379 130 38 LYS N N 120.634 0.20 1 380 131 39 ALA H H 7.818 0.02 1 381 131 39 ALA HA H 4.117 0.02 1 382 131 39 ALA HB H 1.415 0.02 1 383 131 39 ALA C C 179.700 0.20 1 384 131 39 ALA CA C 54.220 0.20 1 385 131 39 ALA CB C 18.330 0.20 1 386 131 39 ALA N N 121.812 0.20 1 387 132 40 LEU H H 7.686 0.02 1 388 132 40 LEU HA H 4.180 0.02 1 389 132 40 LEU HB2 H 1.689 0.02 2 390 132 40 LEU HB3 H 1.658 0.02 2 391 132 40 LEU HD1 H 0.830 0.02 2 392 132 40 LEU HD2 H 0.830 0.02 2 393 132 40 LEU C C 178.700 0.20 1 394 132 40 LEU CA C 56.770 0.20 1 395 132 40 LEU CB C 42.190 0.20 1 396 132 40 LEU CG C 26.960 0.20 1 397 132 40 LEU CD1 C 24.810 0.20 2 398 132 40 LEU CD2 C 23.660 0.20 2 399 132 40 LEU N N 119.746 0.20 1 400 133 41 GLU H H 8.027 0.02 1 401 133 41 GLU HA H 4.007 0.02 1 402 133 41 GLU HB2 H 2.014 0.02 2 403 133 41 GLU HB3 H 1.981 0.02 2 404 133 41 GLU HG2 H 2.281 0.02 2 405 133 41 GLU HG3 H 2.281 0.02 2 406 133 41 GLU C C 178.100 0.20 1 407 133 41 GLU CA C 58.340 0.20 1 408 133 41 GLU CB C 29.870 0.20 1 409 133 41 GLU CG C 35.970 0.20 1 410 133 41 GLU N N 120.421 0.20 1 411 134 42 ASP H H 8.381 0.02 1 412 134 42 ASP HA H 4.426 0.02 1 413 134 42 ASP HB2 H 2.775 0.02 2 414 134 42 ASP HB3 H 2.706 0.02 2 415 134 42 ASP C C 179.200 0.20 1 416 134 42 ASP CA C 56.700 0.20 1 417 134 42 ASP CB C 40.520 0.20 1 418 134 42 ASP N N 121.120 0.20 1 419 135 43 LYS H H 7.938 0.02 1 420 135 43 LYS HA H 4.209 0.02 1 421 135 43 LYS HB2 H 1.722 0.02 2 422 135 43 LYS HB3 H 1.722 0.02 2 423 135 43 LYS HG2 H 1.319 0.02 2 424 135 43 LYS HG3 H 1.319 0.02 2 425 135 43 LYS HE2 H 2.945 0.02 2 426 135 43 LYS HE3 H 2.945 0.02 2 427 135 43 LYS C C 176.700 0.20 1 428 135 43 LYS CA C 56.370 0.20 1 429 135 43 LYS CB C 32.550 0.20 1 430 135 43 LYS CG C 24.300 0.20 1 431 135 43 LYS CD C 28.490 0.20 1 432 135 43 LYS N N 122.700 0.20 1 433 136 44 LEU H H 8.163 0.02 1 434 136 44 LEU HA H 4.223 0.02 1 435 136 44 LEU HB2 H 1.567 0.02 2 436 136 44 LEU HB3 H 1.548 0.02 2 437 136 44 LEU HD1 H 0.811 0.02 2 438 136 44 LEU HD2 H 0.811 0.02 2 439 136 44 LEU C C 177.400 0.20 1 440 136 44 LEU CA C 55.320 0.20 1 441 136 44 LEU CB C 42.220 0.20 1 442 136 44 LEU CG C 26.680 0.20 1 443 136 44 LEU CD1 C 24.480 0.20 2 444 136 44 LEU CD2 C 23.180 0.20 2 445 136 44 LEU N N 123.198 0.20 1 446 137 45 ALA H H 8.084 0.02 1 447 137 45 ALA HA H 4.171 0.02 1 448 137 45 ALA HB H 1.322 0.02 1 449 137 45 ALA C C 177.600 0.20 1 450 137 45 ALA CA C 52.750 0.20 1 451 137 45 ALA CB C 19.320 0.20 1 452 137 45 ALA N N 124.764 0.20 1 453 138 46 ASP H H 8.049 0.02 1 454 138 46 ASP HA H 4.463 0.02 1 455 138 46 ASP HB2 H 2.612 0.02 2 456 138 46 ASP HB3 H 2.589 0.02 2 457 138 46 ASP C C 176.400 0.20 1 458 138 46 ASP CA C 54.600 0.20 1 459 138 46 ASP CB C 41.220 0.20 1 460 138 46 ASP N N 119.577 0.20 1 461 139 47 LYS H H 8.097 0.02 1 462 139 47 LYS HA H 4.094 0.02 1 463 139 47 LYS HB2 H 1.792 0.02 2 464 139 47 LYS HB3 H 1.792 0.02 2 465 139 47 LYS C C 177.300 0.20 1 466 139 47 LYS CA C 56.470 0.20 1 467 139 47 LYS CB C 32.710 0.20 1 468 139 47 LYS N N 121.554 0.20 1 469 140 48 GLN HA H 4.234 0.02 1 470 140 48 GLN HB2 H 1.925 0.02 2 471 140 48 GLN HB3 H 1.925 0.02 2 472 140 48 GLN HG2 H 2.258 0.02 2 473 140 48 GLN HG3 H 2.258 0.02 2 474 140 48 GLN C C 175.900 0.20 1 475 140 48 GLN CA C 55.150 0.20 1 476 140 48 GLN CB C 29.570 0.20 1 477 140 48 GLN CG C 33.670 0.20 1 478 141 49 GLU H H 8.346 0.02 1 479 141 49 GLU HA H 4.145 0.02 1 480 141 49 GLU HB2 H 1.851 0.02 2 481 141 49 GLU HB3 H 1.821 0.02 2 482 141 49 GLU HG2 H 2.089 0.02 2 483 141 49 GLU HG3 H 2.089 0.02 2 484 141 49 GLU C C 176.200 0.20 1 485 141 49 GLU CA C 56.720 0.20 1 486 141 49 GLU CB C 30.550 0.20 1 487 141 49 GLU CG C 36.170 0.20 1 488 141 49 GLU N N 122.081 0.20 1 489 142 50 HIS H H 8.460 0.02 1 490 142 50 HIS HA H 4.555 0.02 1 491 142 50 HIS HB2 H 3.092 0.02 2 492 142 50 HIS HB3 H 3.091 0.02 2 493 142 50 HIS C C 174.200 0.20 1 494 142 50 HIS CA C 55.450 0.20 1 495 142 50 HIS CB C 29.500 0.20 1 496 142 50 HIS N N 120.376 0.20 1 497 143 51 LEU H H 8.292 0.02 1 498 143 51 LEU HA H 4.299 0.02 1 499 143 51 LEU HB2 H 1.548 0.02 2 500 143 51 LEU HB3 H 1.519 0.02 2 501 143 51 LEU HD1 H 0.8239 0.02 2 502 143 51 LEU HD2 H 0.8239 0.02 2 503 143 51 LEU C C 176.100 0.20 1 504 143 51 LEU CA C 55.040 0.20 1 505 143 51 LEU CB C 42.680 0.20 1 506 143 51 LEU CG C 26.630 0.20 1 507 143 51 LEU CD1 C 23.410 0.20 2 508 143 51 LEU CD2 C 23.410 0.20 2 509 143 51 LEU N N 125.568 0.20 1 510 144 52 ASP H H 8.407 0.02 1 511 144 52 ASP HA H 4.408 0.02 1 512 144 52 ASP HB2 H 2.646 0.02 2 513 144 52 ASP HB3 H 2.646 0.02 2 514 144 52 ASP C C 176.600 0.20 1 515 144 52 ASP CA C 54.940 0.20 1 516 144 52 ASP CB C 41.240 0.20 1 517 144 52 ASP N N 121.702 0.20 1 518 145 53 GLY H H 8.292 0.02 1 519 145 53 GLY HA2 H 3.806 0.02 2 520 145 53 GLY HA3 H 3.806 0.02 2 521 145 53 GLY C C 174.300 0.20 1 522 145 53 GLY CA C 45.670 0.20 1 523 145 53 GLY N N 114.857 0.20 1 524 146 54 ALA H H 8.211 0.02 1 525 146 54 ALA HA H 4.197 0.02 1 526 146 54 ALA HB H 1.294 0.02 1 527 146 54 ALA C C 177.700 0.20 1 528 146 54 ALA CA C 52.480 0.20 1 529 146 54 ALA CB C 19.410 0.20 1 530 146 54 ALA N N 123.791 0.20 1 531 147 55 LEU H H 8.027 0.02 1 532 147 55 LEU HA H 4.176 0.02 1 533 147 55 LEU HB2 H 1.567 0.02 2 534 147 55 LEU HB3 H 1.567 0.02 2 535 147 55 LEU HG H 1.465 0.02 1 536 147 55 LEU HD1 H 0.7609 0.02 2 537 147 55 LEU HD2 H 0.7609 0.02 2 538 147 55 LEU C C 176.900 0.20 1 539 147 55 LEU CA C 55.080 0.20 1 540 147 55 LEU CB C 42.300 0.20 1 541 147 55 LEU CG C 26.690 0.20 1 542 147 55 LEU CD1 C 25.010 0.20 2 543 147 55 LEU CD2 C 23.300 0.20 2 544 147 55 LEU N N 121.355 0.20 1 545 148 56 ARG H H 8.020 0.02 1 546 148 56 ARG HA H 4.250 0.02 1 547 148 56 ARG HB2 H 1.642 0.02 2 548 148 56 ARG HB3 H 1.641 0.02 2 549 148 56 ARG HG2 H 1.486 0.02 2 550 148 56 ARG HG3 H 1.486 0.02 2 551 148 56 ARG HD2 H 3.078 0.02 2 552 148 56 ARG HD3 H 3.078 0.02 2 553 148 56 ARG C C 174.800 0.20 1 554 148 56 ARG CA C 55.660 0.20 1 555 148 56 ARG CB C 31.090 0.20 1 556 148 56 ARG CG C 26.720 0.20 1 557 148 56 ARG CD C 43.110 0.20 1 558 148 56 ARG N N 122.468 0.20 1 559 149 57 TYR H H 7.640 0.02 1 560 149 57 TYR HB2 H 2.990 0.02 2 561 149 57 TYR HB3 H 2.762 0.02 2 562 149 57 TYR C C 180.400 0.20 1 563 149 57 TYR CA C 59.110 0.02 1 564 149 57 TYR CB C 39.600 0.20 1 565 149 57 TYR N N 126.666 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 30686 >> _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 >> >> Val2N-HN 124.300 7.882 30473328 >> Glu3N-HN 125.922 8.401 197897024 >> Phe4N-HN 122.243 8.267 161596080 >> Ser5N-HN 118.233 8.116 118123184 >> Glu6N-HN 123.540 8.350 65069096 >> Glu7N-HN 123.196 8.362 135370192 >> Cys8N-HN 115.484 7.882 78858816 >> Met9N-HN 117.937 9.304 29672348 >> His10N-HN 124.725 9.473 30549172 >> Ser12N-HN 122.495 8.994 22486780 >> Gly13N-HN 109.751 8.994 36718664 >> Glu14N-HN 124.416 9.595 46578428 >> Asn15N-HN 113.473 8.371 34446652 >> Tyr16N-HN 121.838 7.554 35622148 >> Asp17N-HN 130.800 8.677 25947334 >> Lys19N-HN 117.998 9.213 27198784 >> Ile20N-HN 123.210 7.496 33635960 >> Ser21N-HN 123.224 8.749 34193980 >> Lys22N-HN 120.115 7.085 51581112 >> Thr23N-HN 111.696 9.091 37155240 >> Met24N-HN 118.557 9.360 19496060 >> Ser25N-HN 114.068 7.687 32188534 >> Gly26N-HN 111.253 8.080 33485276 >> Leu27N-HN 121.155 7.124 33567744 >> Glu28N-HN 123.050 8.646 44069192 >> Cys29N-HN 126.002 8.573 24283016 >> Gln30N-HN 128.133 9.589 19617682 >> Ala31N-HN 129.071 8.660 35236576 >> Trp32N-HE1 131.883 11.361 38568052 >> Trp32N-HN 123.924 7.647 31458248 >> Asp33N-HN 114.237 8.870 20891858 >> Ser34N-HN 114.924 7.988 59978608 >> Gln35N-HN 124.090 8.311 33068344 >> Ser36N-HN 113.311 7.622 51065920 >> His38N-HN 123.948 8.739 31543488 >> Ala39N-HN 128.621 8.535 35960872 >> His40N-HN 121.747 9.256 35265636 >> Gly41N-HN 106.562 8.971 19277020 >> Tyr42N-HN 133.940 12.000 21195412 >> Ile43N-HN 119.456 7.094 39314928 >> Ser45N-HN 108.227 7.947 42769080 >> Lys46N-HN 122.765 7.714 33664432 >> Phe47N-HN 115.299 6.933 50337632 >> Asn49N-HN 115.036 8.652 18933704 >> Lys50N-HN 116.331 7.591 37539468 >> Asn51N-HN 115.248 7.798 34111776 >> Leu52N-HN 122.015 8.803 28554438 >> Lys53N-HN 124.963 7.059 40893176 >> Lys54N-HN 118.556 8.742 34899576 >> Asn55N-HN 124.392 7.507 26960698 >> Tyr56N-HN 115.669 7.570 40077020 >> Cys57N-HN 119.683 9.067 34283736 >> Arg58N-HN 123.362 9.113 18682444 >> Asn59N-HN 113.788 8.719 44591416 >> Asp61N-HN 120.273 8.889 35190472 >> Arg62N-HN 118.024 8.899 31864160 >> Asp63N-HN 120.901 9.305 33725952 >> Leu64N-HN 122.552 11.084 23709844 >> Arg65N-HN 109.656 7.615 44487592 >> Trp67N-HE1 129.872 10.109 27756072 >> Trp67N-HN 121.910 8.642 23636988 >> Cys68N-HN 110.109 8.334 27474488 >> Phe69N-HN 120.976 7.965 19097656 >> Thr70N-HN 112.733 7.799 30058152 >> Thr71N-HN 104.441 8.001 24329924 >> Asp72N-HN 126.611 8.989 34758736 >> Asn74N-HN 114.490 8.907 51295624 >> Lys75N-HN 123.649 7.919 48604300 >> Arg76N-HN 129.734 8.769 25008112 >> Trp77N-HE1 132.559 9.380 38896240 >> Trp77N-HN 109.348 7.374 44501096 >> Glu78N-HN 120.291 8.608 25421228 >> Tyr79N-HN 119.762 7.351 26164538 >> Cys80N-HN 118.966 9.286 18659614 >> Asp81N-HN 125.203 9.661 35171192 >> Ile82N-HN 125.600 7.729 39256080 >> Arg84N-HN 122.675 8.588 53875236 >> Cys85N-HN 124.505 8.740 39367096 >> Ala86N-HN 126.832 8.654 65391828 >> Ala87N-HN 128.868 7.820 217507936 >>; >> >> 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 . . 30686 1 >> 2 . . N 15 N . . 26 ppm . . . 119 . . 30686 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 30686 >> _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 >> >> Ala3N-HN 126.875 8.507 9640397 >> Gly4N-HN 108.820 8.359 29002480 >> Leu5N-HN 122.360 8.071 58479980 >> Gln6N-HN 121.242 8.482 47762788 >> Glu7N-HN 122.440 8.466 45674928 >> Lys8N-HN 121.548 8.245 43760084 >> Glu9N-HN 121.015 8.253 50330300 >> Arg10N-HN 121.591 8.103 64381296 >> Glu11N-HN 121.496 8.285 7398476 >> Glu13N-HN 121.315 8.633 3463510 >> Asp14N-HN 121.344 8.159 20631166 >> Leu15N-HN 121.762 8.359 57654048 >> Lys16N-HN 120.785 7.825 15204136 >> Asp17N-HN 120.240 8.384 32232280 >> Ala18N-HN 123.845 8.006 41450872 >> Glu19N-HN 119.896 8.013 19568828 >> Leu20N-HN 121.142 7.973 33653592 >> Lys21N-HN 121.345 8.152 28945948 >> Arg22N-HN 120.374 8.247 7224258 >> Leu23N-HN 121.015 8.267 35511796 >> Asn24N-HN 119.733 7.627 10831781 >> Glu25N-HN 120.447 8.251 10064681 >> Arg27N-HN 122.229 7.953 16065353 >> His28N-HN 118.048 7.816 9500684 >> Asp29N-HN 124.262 8.847 6886396 >> His30N-HN 120.253 8.393 36267944 >> Asp31N-HN 119.765 7.636 11816011 >> Lys32N-HN 121.835 8.176 23319262 >> Arg33N-HN 120.522 7.536 15704289 >> Glu34N-HN 121.074 8.226 14211430 >> Ala35N-HN 122.974 7.995 21425408 >> Glu36N-HN 122.510 8.026 67718968 >> Arg37N-HN 122.758 7.946 14393152 >> Lys38N-HN 120.634 8.112 20093836 >> Ala39N-HN 121.812 7.818 23194280 >> Leu40N-HN 119.746 7.686 24108082 >> Glu41N-HN 120.421 8.027 26620998 >> Asp42N-HN 121.120 8.381 26484722 >> Lys43N-HN 122.728 7.938 9812997 >> Leu44N-HN 123.198 8.163 4562501 >> Ala45N-HN 124.764 8.084 3868708 >> Asp46N-HN 119.577 8.049 33436442 >> Lys47N-HN 121.554 8.097 44471344 >> Glu49N-HN 122.081 8.346 42115468 >> His50N-HN 120.376 8.460 4358644 >> Leu51N-HN 125.568 8.292 4088812 >> Asp52N-HN 121.702 8.407 9158673 >> Gly53N-HN 114.857 8.292 7408226 >> Ala54N-HN 123.791 8.211 7664780 >> Leu55N-HN 121.355 8.027 72810312 >> Arg56N-HN 122.468 8.020 53699656 >> Tyr57N-HN 126.666 7.640 85218184 >>; >> >> 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 . . 30686 2 >> 2 . . N 15 N . . 36 ppm . . . 119 . . 30686 2 >> >> stop_ >> >>save_ >> ; save_