data_5836 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N chemical shifts and coupling constants of Yersinia pseudotuberculosis-derived mitogen ; _BMRB_accession_number 5836 _BMRB_flat_file_name bmr5836.str _Entry_type original _Submission_date 2003-06-17 _Accession_date 2003-06-18 _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 Liew 'Chu Wai' . . 2 Donadini Roberta . . 3 Fields Barry A. . 4 Mackay Joel P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 593 "13C chemical shifts" 154 "15N chemical shifts" 91 "coupling constants" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-14 original BMRB . stop_ _Original_release_date 2003-06-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone 1H, 13C, 15N chemical shifts and coupling constants of Yersinia pseudotuberculosis-derived mitogen ; _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liew 'Chu Wai' . . 2 Donadini Roberta . . 3 Fields Barry A. . 4 Mackay Joel P. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _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_system_YPM _Saveframe_category molecular_system _Mol_system_name 'Yersinia pseudotuberculosis-derived mitogen' _Abbreviation_common YPM _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YPM $YPM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'excessively activates T cells' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YPM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Yersinia pseudotuberculosis-derived mitogen' _Abbreviation_common YPM _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details 'Protein sequence corresponds to residue 33 of the precursor sequence.' ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; LRIPNIATYTGTIQGKGEVC IIGNKEGKTRGGELYAVLHS TNVNADMTLILLRNVGGNGW GEIKRNDIDKPLKYEDYYTS GLSWIWKIKNNSSETSNYSL DATVHDDKEDSDVLTKCPV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 13 LEU 2 14 ARG 3 15 ILE 4 16 PRO 5 17 ASN 6 18 ILE 7 19 ALA 8 20 THR 9 21 TYR 10 22 THR 11 23 GLY 12 24 THR 13 25 ILE 14 26 GLN 15 27 GLY 16 28 LYS 17 29 GLY 18 30 GLU 19 31 VAL 20 32 CYS 21 33 ILE 22 34 ILE 23 35 GLY 24 36 ASN 25 37 LYS 26 38 GLU 27 39 GLY 28 40 LYS 29 41 THR 30 42 ARG 31 43 GLY 32 44 GLY 33 45 GLU 34 46 LEU 35 47 TYR 36 48 ALA 37 49 VAL 38 50 LEU 39 51 HIS 40 52 SER 41 53 THR 42 54 ASN 43 55 VAL 44 56 ASN 45 57 ALA 46 58 ASP 47 59 MET 48 60 THR 49 61 LEU 50 62 ILE 51 63 LEU 52 64 LEU 53 65 ARG 54 66 ASN 55 67 VAL 56 68 GLY 57 69 GLY 58 70 ASN 59 71 GLY 60 72 TRP 61 73 GLY 62 74 GLU 63 75 ILE 64 76 LYS 65 77 ARG 66 78 ASN 67 79 ASP 68 80 ILE 69 81 ASP 70 82 LYS 71 83 PRO 72 84 LEU 73 85 LYS 74 86 TYR 75 87 GLU 76 88 ASP 77 89 TYR 78 90 TYR 79 91 THR 80 92 SER 81 93 GLY 82 94 LEU 83 95 SER 84 96 TRP 85 97 ILE 86 98 TRP 87 99 LYS 88 100 ILE 89 101 LYS 90 102 ASN 91 103 ASN 92 104 SER 93 105 SER 94 106 GLU 95 107 THR 96 108 SER 97 109 ASN 98 110 TYR 99 111 SER 100 112 LEU 101 113 ASP 102 114 ALA 103 115 THR 104 116 VAL 105 117 HIS 106 118 ASP 107 119 ASP 108 120 LYS 109 121 GLU 110 122 ASP 111 123 SER 112 124 ASP 113 125 VAL 114 126 LEU 115 127 THR 116 128 LYS 117 129 CYS 118 130 PRO 119 131 VAL stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1PM4 'Crystal Structure Of Yersinia Pseudotuberculosis-Derived Mitogen (Ypm)' 100.00 119 100.00 100.00 8.55e-63 PDB 1POQ 'Solution Structure Of A Superantigen From Yersinia Pseudotuberculosis' 99.16 118 100.00 100.00 3.02e-62 DBJ BAA07528 'YPM [Yersinia pseudotuberculosis]' 100.00 151 100.00 100.00 1.80e-63 DBJ BAA07619 'Yersinia pseudotuberculosis-derived mitogen precursor' 100.00 151 100.00 100.00 1.80e-63 GenBank AAK28542 'superantigen YPMa [Yersinia pseudotuberculosis]' 100.00 151 100.00 100.00 1.80e-63 GenBank AAL02230 'superantigen YPMc [Yersinia pseudotuberculosis]' 100.00 151 99.16 100.00 8.55e-63 GenBank ABS46381 'superantigen YpmA [Yersinia pseudotuberculosis IP 31758]' 100.00 151 100.00 100.00 1.80e-63 REF YP_001400833 'superantigen YpmA [Yersinia pseudotuberculosis IP 31758]' 100.00 151 100.00 100.00 1.80e-63 stop_ 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 $YPM 'Yersinia pseudotuberculosis' 633 Eubacteria . Yersinia pseudotuberculosis ypmA 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 $YPM 'recombinant technology' 'E. coli' Escherichia coli Novablue plasmid pMAL-p2x stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YPM 0.5 mM '[U-95% 13C; U-90% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YPM 0.5 mM . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task 'raw spectral data processing' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task assignments 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure refinement' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.1.2 loop_ _Task 'structure refinement' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 0 M pH 6.5 0.2 na temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 external indirect . . . . DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external indirect . . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY '2D TOCSY' '2D NOESY' HNHA HN(CO)CA HNCA CBCA(CO)NH HNCACB stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name YPM _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 . 3 ILE HA H 4.479 0.002 1 2 . 3 ILE HB H 1.840 0.003 1 3 . 3 ILE HG12 H 1.485 0.002 1 4 . 3 ILE HG13 H 1.154 0.020 1 5 . 3 ILE HD1 H 0.798 0.001 1 6 . 3 ILE HG2 H 0.948 0.001 1 7 . 4 PRO HA H 4.420 0.005 1 8 . 4 PRO HB2 H 2.114 0.001 2 9 . 4 PRO HG2 H 1.844 0.020 2 10 . 4 PRO HD2 H 3.871 0.003 1 11 . 4 PRO HD3 H 3.685 0.003 1 12 . 5 ASN H H 8.461 0.001 1 13 . 5 ASN HA H 4.726 0.020 1 14 . 5 ASN HB2 H 2.933 0.001 1 15 . 5 ASN HB3 H 2.857 0.003 1 16 . 6 ILE H H 7.904 0.001 1 17 . 6 ILE HA H 4.619 0.004 1 18 . 6 ILE HB H 1.733 0.003 1 19 . 6 ILE HG2 H 0.750 0.004 1 20 . 6 ILE HG12 H 1.107 0.001 1 21 . 6 ILE HG13 H 1.107 0.001 1 22 . 7 ALA H H 9.142 0.001 1 23 . 7 ALA HA H 4.651 0.002 1 24 . 7 ALA HB H 1.274 0.007 1 25 . 8 THR H H 8.121 0.002 1 26 . 8 THR HA H 5.608 0.003 1 27 . 8 THR HB H 3.562 0.002 1 28 . 8 THR HG2 H 1.084 0.001 1 29 . 9 TYR H H 9.577 0.001 1 30 . 9 TYR HA H 4.752 0.001 1 31 . 9 TYR HB2 H 3.259 0.002 1 32 . 9 TYR HB3 H 2.880 0.002 1 33 . 9 TYR HD1 H 7.137 0.001 2 34 . 9 TYR HE1 H 6.807 0.001 2 35 . 10 THR H H 8.605 0.002 1 36 . 10 THR HA H 4.955 0.002 1 37 . 10 THR HB H 3.984 0.002 1 38 . 10 THR HG2 H 1.079 0.002 1 39 . 11 GLY H H 7.051 0.003 1 40 . 11 GLY HA3 H 3.794 0.003 1 41 . 11 GLY HA2 H 3.974 0.001 1 42 . 12 THR H H 8.394 0.001 1 43 . 12 THR HA H 5.034 0.002 1 44 . 12 THR HB H 3.816 0.001 1 45 . 12 THR HG2 H 1.065 0.005 1 46 . 13 ILE H H 9.253 0.002 1 47 . 13 ILE HA H 4.675 0.003 1 48 . 13 ILE HB H 1.568 0.004 1 49 . 13 ILE HD1 H 0.577 0.002 1 50 . 13 ILE HG2 H 1.066 0.005 1 51 . 13 ILE HG12 H 1.156 0.007 1 52 . 13 ILE HG13 H 1.156 0.007 1 53 . 14 GLN H H 8.747 0.001 1 54 . 14 GLN HA H 4.400 0.020 1 55 . 14 GLN HB2 H 2.471 0.003 2 56 . 14 GLN HG2 H 2.162 0.006 1 57 . 14 GLN HG3 H 2.004 0.004 1 58 . 15 GLY H H 8.537 0.001 1 59 . 15 GLY HA3 H 3.411 0.001 1 60 . 15 GLY HA2 H 3.635 0.003 1 61 . 16 LYS H H 8.427 0.001 1 62 . 16 LYS HA H 4.347 0.001 1 63 . 16 LYS HB2 H 2.070 0.001 1 64 . 16 LYS HB3 H 1.979 0.020 1 65 . 16 LYS HG2 H 1.130 0.005 2 66 . 16 LYS HD2 H 1.506 0.003 1 67 . 16 LYS HD3 H 1.380 0.002 1 68 . 16 LYS HE2 H 2.882 0.020 1 69 . 17 GLY H H 8.213 0.002 1 70 . 17 GLY HA3 H 3.556 0.004 1 71 . 17 GLY HA2 H 4.336 0.020 1 72 . 18 GLU H H 8.100 0.003 1 73 . 18 GLU HA H 5.688 0.002 1 74 . 18 GLU HB2 H 1.990 0.001 1 75 . 18 GLU HB3 H 1.736 0.001 1 76 . 18 GLU HG2 H 2.170 0.020 1 77 . 18 GLU HG3 H 2.119 0.020 1 78 . 19 VAL H H 8.862 0.001 1 79 . 19 VAL HA H 4.300 0.003 1 80 . 19 VAL HB H 1.565 0.020 1 81 . 19 VAL HG1 H 0.902 0.002 1 82 . 19 VAL HG2 H 0.703 0.001 1 83 . 20 CYS H H 9.337 0.020 1 84 . 20 CYS HA H 5.632 0.004 1 85 . 20 CYS HB2 H 2.852 0.002 1 86 . 20 CYS HB3 H 2.721 0.006 1 87 . 21 ILE H H 9.072 0.001 1 88 . 21 ILE HA H 4.707 0.020 1 89 . 21 ILE HB H 1.418 0.003 1 90 . 21 ILE HG12 H 1.299 0.007 1 91 . 21 ILE HG13 H 0.710 0.004 1 92 . 21 ILE HD1 H 0.509 0.006 1 93 . 21 ILE HG2 H 0.185 0.004 1 94 . 33 GLU H H 8.361 0.007 1 95 . 33 GLU HA H 4.476 0.020 1 96 . 33 GLU HB2 H 2.094 0.002 1 97 . 33 GLU HB3 H 1.977 0.007 1 98 . 34 LEU H H 9.162 0.001 1 99 . 34 LEU HA H 4.551 0.020 1 100 . 34 LEU HB2 H 1.510 0.001 1 101 . 34 LEU HB3 H 1.382 0.001 1 102 . 34 LEU HD1 H -0.114 0.002 1 103 . 34 LEU HD2 H -0.314 0.002 1 104 . 34 LEU HG H 0.847 0.020 1 105 . 35 TYR H H 8.427 0.020 1 106 . 35 TYR HA H 5.587 0.003 1 107 . 35 TYR HB2 H 2.920 0.003 1 108 . 35 TYR HB3 H 2.857 0.001 1 109 . 35 TYR HD1 H 6.835 0.002 2 110 . 35 TYR HE1 H 6.567 0.001 2 111 . 36 ALA H H 8.015 0.004 1 112 . 36 ALA HA H 4.773 0.002 1 113 . 36 ALA HB H -0.033 0.002 1 114 . 37 VAL H H 8.356 0.001 1 115 . 37 VAL HA H 3.768 0.005 1 116 . 37 VAL HB H 1.582 0.003 1 117 . 37 VAL HG1 H 0.751 0.003 1 118 . 37 VAL HG2 H 0.471 0.002 1 119 . 38 LEU H H 8.388 0.001 1 120 . 38 LEU HA H 4.782 0.005 1 121 . 38 LEU HB2 H 1.710 0.002 2 122 . 38 LEU HD1 H 1.016 0.006 1 123 . 38 LEU HD2 H 0.727 0.020 1 124 . 38 LEU HG H 1.481 0.001 1 125 . 39 HIS H H 9.271 0.001 1 126 . 39 HIS HA H 5.261 0.001 1 127 . 39 HIS HB2 H 3.333 0.001 1 128 . 39 HIS HB3 H 3.086 0.002 1 129 . 39 HIS HD2 H 7.289 0.001 1 130 . 39 HIS HE1 H 8.614 0.020 1 131 . 40 SER H H 9.134 0.020 1 132 . 40 SER HA H 4.768 0.005 1 133 . 40 SER HB2 H 3.969 0.004 1 134 . 40 SER HB3 H 3.414 0.001 1 135 . 41 THR H H 8.146 0.002 1 136 . 41 THR HA H 4.247 0.020 1 137 . 41 THR HG2 H 1.181 0.001 1 138 . 42 ASN H H 8.600 0.001 1 139 . 42 ASN HA H 4.776 0.001 1 140 . 42 ASN HB2 H 3.007 0.001 1 141 . 42 ASN HB3 H 2.891 0.020 1 142 . 42 ASN HD21 H 7.455 0.001 1 143 . 42 ASN HD22 H 7.002 0.001 1 144 . 43 VAL H H 8.663 0.001 1 145 . 43 VAL HA H 4.017 0.002 1 146 . 43 VAL HB H 2.194 0.001 1 147 . 43 VAL HG1 H 1.025 0.001 1 148 . 43 VAL HG2 H 1.025 0.001 1 149 . 44 ASN H H 8.282 0.001 1 150 . 44 ASN HA H 4.879 0.001 1 151 . 44 ASN HB2 H 3.003 0.001 1 152 . 44 ASN HB3 H 2.740 0.002 1 153 . 44 ASN HD21 H 7.705 0.001 1 154 . 44 ASN HD22 H 6.909 0.001 1 155 . 45 ALA H H 7.332 0.002 1 156 . 45 ALA HA H 4.031 0.004 1 157 . 45 ALA HB H 1.518 0.002 1 158 . 46 ASP H H 9.080 0.003 1 159 . 46 ASP HA H 4.755 0.001 1 160 . 46 ASP HB2 H 2.783 0.006 1 161 . 46 ASP HB3 H 2.521 0.003 1 162 . 47 MET H H 7.263 0.002 1 163 . 47 MET HA H 5.441 0.002 1 164 . 47 MET HB2 H 2.701 0.004 1 165 . 47 MET HB3 H 2.515 0.006 1 166 . 47 MET HG2 H 1.963 0.001 1 167 . 47 MET HG3 H 1.679 0.005 1 168 . 47 MET HE H 2.071 0.001 1 169 . 48 THR H H 8.843 0.001 1 170 . 48 THR HA H 4.673 0.003 1 171 . 48 THR HB H 3.614 0.002 1 172 . 48 THR HG1 H 5.846 0.020 1 173 . 48 THR HG2 H 1.249 0.003 1 174 . 49 LEU H H 9.064 0.001 1 175 . 49 LEU HA H 5.029 0.001 1 176 . 49 LEU HB2 H 1.861 0.001 2 177 . 49 LEU HD1 H 0.904 0.002 1 178 . 49 LEU HD2 H 0.593 0.003 1 179 . 49 LEU HG H 1.103 0.002 1 180 . 50 ILE H H 9.903 0.001 1 181 . 50 ILE HA H 4.591 0.003 1 182 . 50 ILE HB H 1.737 0.004 1 183 . 50 ILE HD1 H 0.908 0.002 1 184 . 50 ILE HG2 H 0.697 0.007 1 185 . 50 ILE HG12 H 0.859 0.005 1 186 . 50 ILE HG13 H 0.859 0.005 1 187 . 51 LEU H H 8.745 0.001 1 188 . 51 LEU HA H 4.965 0.005 1 189 . 51 LEU HB2 H 1.648 0.006 1 190 . 51 LEU HB3 H 1.329 0.005 1 191 . 51 LEU HD1 H 0.266 0.002 1 192 . 51 LEU HD2 H -0.191 0.002 1 193 . 51 LEU HG H 1.048 0.003 1 194 . 52 LEU H H 9.503 0.003 1 195 . 52 LEU HA H 5.263 0.004 1 196 . 52 LEU HB2 H 1.909 0.004 1 197 . 52 LEU HB3 H 1.533 0.003 1 198 . 52 LEU HD1 H 0.664 0.003 1 199 . 52 LEU HD2 H 0.552 0.002 1 200 . 52 LEU HG H 1.423 0.005 1 201 . 53 ARG H H 8.933 0.002 1 202 . 53 ARG HA H 4.982 0.004 1 203 . 53 ARG HB2 H 1.658 0.001 1 204 . 53 ARG HB3 H 1.463 0.020 1 205 . 54 ASN HD22 H 6.197 0.001 1 206 . 55 VAL H H 8.271 0.020 1 207 . 55 VAL HA H 4.337 0.020 1 208 . 55 VAL HB H 1.613 0.020 1 209 . 55 VAL HG1 H 0.043 0.020 1 210 . 55 VAL HG2 H -0.020 0.001 1 211 . 57 GLY H H 7.857 0.001 1 212 . 57 GLY HA3 H 3.503 0.002 1 213 . 57 GLY HA2 H 3.944 0.001 1 214 . 58 ASN H H 7.929 0.001 1 215 . 58 ASN HA H 4.588 0.003 1 216 . 58 ASN HB2 H 2.811 0.001 2 217 . 58 ASN HD21 H 7.420 0.020 1 218 . 58 ASN HD22 H 6.832 0.020 1 219 . 59 GLY H H 7.727 0.002 1 220 . 59 GLY HA3 H 3.608 0.003 1 221 . 59 GLY HA2 H 4.219 0.002 1 222 . 60 TRP H H 8.166 0.003 1 223 . 60 TRP HA H 4.545 0.002 1 224 . 60 TRP HB2 H 2.904 0.003 1 225 . 60 TRP HB3 H 2.831 0.002 1 226 . 60 TRP HD1 H 7.235 0.002 1 227 . 60 TRP HE1 H 10.290 0.002 1 228 . 60 TRP HE3 H 7.005 0.003 1 229 . 60 TRP HZ2 H 7.446 0.002 1 230 . 60 TRP HZ3 H 6.705 0.001 1 231 . 60 TRP HH2 H 6.946 0.001 1 232 . 61 GLY H H 8.683 0.001 1 233 . 61 GLY HA3 H 3.806 0.020 1 234 . 61 GLY HA2 H 4.495 0.002 1 235 . 62 GLU H H 8.749 0.001 1 236 . 62 GLU HA H 4.419 0.002 1 237 . 62 GLU HB2 H 2.173 0.001 2 238 . 62 GLU HG2 H 1.840 0.020 2 239 . 63 ILE H H 9.147 0.002 1 240 . 63 ILE HA H 4.559 0.001 1 241 . 63 ILE HB H 1.579 0.004 1 242 . 63 ILE HG12 H 1.389 0.020 1 243 . 63 ILE HG13 H 1.389 0.020 1 244 . 63 ILE HG2 H 0.534 0.003 1 245 . 64 LYS H H 7.464 0.001 1 246 . 64 LYS HA H 4.705 0.001 1 247 . 64 LYS HB2 H 1.876 0.013 1 248 . 64 LYS HB3 H 1.789 0.002 1 249 . 64 LYS HG2 H 1.519 0.007 2 250 . 64 LYS HD2 H 1.627 0.005 2 251 . 64 LYS HE2 H 3.256 0.001 1 252 . 65 ARG H H 8.246 0.001 1 253 . 65 ARG HA H 5.672 0.004 1 254 . 65 ARG HB2 H 2.048 0.004 1 255 . 65 ARG HB3 H 1.990 0.001 1 256 . 65 ARG HG2 H 1.452 0.004 2 257 . 66 ASN H H 9.782 0.001 1 258 . 66 ASN HA H 5.037 0.001 1 259 . 66 ASN HB2 H 3.134 0.002 1 260 . 66 ASN HB3 H 2.436 0.007 1 261 . 66 ASN HD21 H 6.655 0.001 1 262 . 66 ASN HD22 H 6.605 0.001 1 263 . 67 ASP H H 8.032 0.002 1 264 . 67 ASP HA H 5.020 0.005 1 265 . 67 ASP HB2 H 3.130 0.005 1 266 . 67 ASP HB3 H 2.442 0.020 1 267 . 68 ILE H H 7.818 0.001 1 268 . 68 ILE HA H 3.587 0.002 1 269 . 68 ILE HB H 1.762 0.004 1 270 . 68 ILE HD1 H 1.459 0.020 1 271 . 68 ILE HG2 H 0.888 0.001 1 272 . 68 ILE HG12 H 1.057 0.004 1 273 . 68 ILE HG13 H 1.057 0.004 1 274 . 69 ASP H H 9.073 0.002 1 275 . 69 ASP HA H 4.096 0.002 1 276 . 69 ASP HB2 H 3.237 0.002 1 277 . 69 ASP HB3 H 3.034 0.020 1 278 . 70 LYS H H 7.617 0.002 1 279 . 70 LYS HA H 4.977 0.001 1 280 . 70 LYS HB2 H 1.908 0.001 2 281 . 70 LYS HG2 H 1.511 0.002 1 282 . 70 LYS HG3 H 1.375 0.004 1 283 . 70 LYS HD2 H 1.789 0.020 1 284 . 70 LYS HD3 H 1.721 0.001 1 285 . 70 LYS HE2 H 3.118 0.020 1 286 . 71 PRO HA H 4.128 0.003 1 287 . 71 PRO HB2 H 2.196 0.001 1 288 . 71 PRO HB3 H 2.028 0.001 1 289 . 71 PRO HG2 H 1.916 0.001 1 290 . 71 PRO HG3 H 1.722 0.003 1 291 . 71 PRO HD2 H 3.993 0.001 1 292 . 71 PRO HD3 H 3.767 0.001 1 293 . 72 LEU H H 9.298 0.001 1 294 . 72 LEU HA H 4.496 0.003 1 295 . 72 LEU HB2 H 1.899 0.001 2 296 . 72 LEU HD1 H 1.378 0.002 1 297 . 72 LEU HD2 H 0.907 0.002 1 298 . 72 LEU HG H 1.626 0.001 1 299 . 73 LYS H H 8.193 0.003 1 300 . 73 LYS HA H 5.438 0.002 1 301 . 73 LYS HB2 H 1.878 0.012 2 302 . 73 LYS HG2 H 1.459 0.001 2 303 . 73 LYS HD2 H 1.700 0.012 2 304 . 73 LYS HE2 H 2.924 0.001 1 305 . 74 TYR H H 8.868 0.001 1 306 . 74 TYR HA H 4.647 0.005 1 307 . 74 TYR HB2 H 2.644 0.002 1 308 . 74 TYR HB3 H 2.325 0.003 1 309 . 74 TYR HD1 H 6.841 0.020 2 310 . 74 TYR HE1 H 6.658 0.020 2 311 . 77 TYR H H 8.524 0.001 1 312 . 77 TYR HA H 4.366 0.002 1 313 . 77 TYR HB2 H 2.906 0.001 1 314 . 77 TYR HB3 H 2.523 0.020 1 315 . 77 TYR HD1 H 6.967 0.002 2 316 . 77 TYR HE1 H 6.730 0.002 2 317 . 78 TYR H H 8.356 0.020 1 318 . 78 TYR HA H 4.664 0.001 1 319 . 78 TYR HB2 H 3.165 0.002 1 320 . 78 TYR HB3 H 2.967 0.001 1 321 . 78 TYR HD1 H 7.197 0.020 2 322 . 78 TYR HE1 H 6.868 0.020 2 323 . 79 THR H H 8.296 0.001 1 324 . 79 THR HA H 4.259 0.020 1 325 . 79 THR HB H 4.154 0.020 1 326 . 79 THR HG2 H 1.212 0.003 1 327 . 84 TRP H H 8.273 0.001 1 328 . 84 TRP HA H 5.742 0.002 1 329 . 84 TRP HB2 H 2.900 0.003 1 330 . 84 TRP HB3 H 2.650 0.001 1 331 . 84 TRP HE1 H 10.416 0.020 1 332 . 84 TRP HE3 H 7.320 0.001 1 333 . 84 TRP HZ2 H 7.420 0.002 1 334 . 84 TRP HZ3 H 6.796 0.020 1 335 . 84 TRP HH2 H 7.037 0.001 1 336 . 85 ILE H H 8.740 0.006 1 337 . 85 ILE HA H 4.425 0.005 1 338 . 85 ILE HB H 1.255 0.003 1 339 . 85 ILE HD1 H 1.016 0.001 1 340 . 85 ILE HG2 H -0.534 0.003 1 341 . 85 ILE HG12 H 0.418 0.003 1 342 . 85 ILE HG13 H 0.418 0.003 1 343 . 86 TRP H H 9.212 0.003 1 344 . 86 TRP HA H 5.213 0.003 1 345 . 86 TRP HB2 H 2.975 0.004 1 346 . 86 TRP HB3 H 2.844 0.003 1 347 . 86 TRP HD1 H 6.723 0.002 1 348 . 86 TRP HE1 H 10.600 0.002 1 349 . 86 TRP HE3 H 7.268 0.002 1 350 . 86 TRP HZ2 H 7.192 0.001 1 351 . 86 TRP HZ3 H 6.838 0.001 1 352 . 86 TRP HH2 H 6.658 0.001 1 353 . 87 LYS H H 9.979 0.002 1 354 . 87 LYS HA H 5.243 0.003 1 355 . 87 LYS HB2 H 1.763 0.001 1 356 . 87 LYS HB3 H 1.428 0.020 1 357 . 87 LYS HG2 H 0.951 0.002 2 358 . 87 LYS HD2 H 1.259 0.002 2 359 . 88 ILE H H 9.376 0.002 1 360 . 88 ILE HA H 4.478 0.002 1 361 . 88 ILE HB H 1.344 0.002 1 362 . 88 ILE HD1 H 0.122 0.001 1 363 . 88 ILE HG2 H 0.456 0.004 1 364 . 88 ILE HG12 H 0.580 0.002 1 365 . 88 ILE HG13 H 0.580 0.002 1 366 . 89 LYS H H 8.897 0.001 1 367 . 89 LYS HA H 4.884 0.003 1 368 . 89 LYS HB2 H 1.860 0.007 1 369 . 89 LYS HB3 H 1.691 0.001 1 370 . 89 LYS HG2 H 1.301 0.020 2 371 . 89 LYS HD2 H 1.541 0.020 2 372 . 90 ASN H H 8.839 0.001 1 373 . 90 ASN HA H 4.983 0.001 1 374 . 90 ASN HB2 H 3.309 0.003 1 375 . 90 ASN HB3 H 2.423 0.002 1 376 . 90 ASN HD21 H 7.083 0.002 1 377 . 90 ASN HD22 H 6.573 0.003 1 378 . 91 ASN H H 9.067 0.001 1 379 . 91 ASN HA H 4.653 0.001 1 380 . 91 ASN HB2 H 2.735 0.020 1 381 . 91 ASN HB3 H 2.296 0.001 1 382 . 91 ASN HD21 H 7.106 0.003 1 383 . 92 SER H H 7.916 0.001 1 384 . 92 SER HA H 4.726 0.002 1 385 . 92 SER HB2 H 4.170 0.003 2 386 . 93 SER H H 8.560 0.002 1 387 . 93 SER HA H 4.197 0.004 1 388 . 93 SER HB2 H 4.003 0.008 1 389 . 93 SER HB3 H 3.907 0.005 1 390 . 94 GLU H H 8.458 0.002 1 391 . 94 GLU HA H 4.511 0.003 1 392 . 94 GLU HB2 H 2.247 0.001 1 393 . 94 GLU HB3 H 2.217 0.004 1 394 . 94 GLU HG2 H 2.022 0.001 1 395 . 94 GLU HG3 H 1.837 0.020 1 396 . 95 THR H H 8.656 0.004 1 397 . 95 THR HA H 4.368 0.006 1 398 . 95 THR HB H 3.988 0.001 1 399 . 95 THR HG2 H 1.108 0.020 1 400 . 96 SER H H 8.648 0.020 1 401 . 96 SER HA H 4.906 0.002 1 402 . 96 SER HB2 H 3.707 0.002 1 403 . 96 SER HB3 H 3.562 0.003 1 404 . 96 SER HG H 4.248 0.001 1 405 . 97 ASN H H 8.622 0.001 1 406 . 97 ASN HA H 5.287 0.002 1 407 . 97 ASN HB2 H 2.839 0.002 1 408 . 97 ASN HB3 H 2.606 0.003 1 409 . 97 ASN HD21 H 7.524 0.001 1 410 . 97 ASN HD22 H 6.607 0.001 1 411 . 98 TYR H H 8.640 0.002 1 412 . 98 TYR HA H 5.463 0.003 1 413 . 98 TYR HB2 H 3.013 0.004 1 414 . 98 TYR HB3 H 2.563 0.005 1 415 . 98 TYR HD1 H 6.499 0.003 2 416 . 98 TYR HE1 H 6.313 0.003 2 417 . 99 SER H H 8.652 0.003 1 418 . 99 SER HA H 5.133 0.004 1 419 . 99 SER HB2 H 3.659 0.004 1 420 . 99 SER HB3 H 3.551 0.005 1 421 . 100 LEU H H 9.826 0.001 1 422 . 100 LEU HA H 5.110 0.002 1 423 . 100 LEU HB2 H 2.114 0.004 1 424 . 100 LEU HB3 H 1.143 0.004 1 425 . 100 LEU HD1 H 0.496 0.002 1 426 . 100 LEU HD2 H 0.446 0.002 1 427 . 100 LEU HG H 1.081 0.001 1 428 . 101 ASP H H 8.494 0.002 1 429 . 101 ASP HA H 5.617 0.004 1 430 . 101 ASP HB2 H 2.685 0.004 1 431 . 101 ASP HB3 H 2.391 0.001 1 432 . 102 ALA H H 9.305 0.002 1 433 . 102 ALA HA H 5.280 0.004 1 434 . 102 ALA HB H 1.140 0.002 1 435 . 103 THR H H 8.770 0.020 1 436 . 103 THR HA H 4.863 0.020 1 437 . 103 THR HB H 4.285 0.020 1 438 . 103 THR HG2 H 1.332 0.003 1 439 . 104 VAL HA H 4.879 0.002 1 440 . 104 VAL HB H 2.500 0.001 1 441 . 104 VAL HG1 H 1.184 0.004 1 442 . 104 VAL HG2 H 0.869 0.004 1 443 . 105 HIS H H 9.135 0.001 1 444 . 105 HIS HA H 4.777 0.002 1 445 . 105 HIS HB2 H 3.301 0.020 1 446 . 105 HIS HB3 H 3.030 0.001 1 447 . 105 HIS HD2 H 7.034 0.001 1 448 . 105 HIS HE1 H 8.003 0.020 1 449 . 106 ASP H H 8.011 0.001 1 450 . 106 ASP HA H 4.752 0.003 1 451 . 106 ASP HB2 H 2.765 0.001 1 452 . 106 ASP HB3 H 2.510 0.001 1 453 . 107 ASP H H 8.392 0.001 1 454 . 107 ASP HA H 4.533 0.002 1 455 . 107 ASP HB2 H 2.678 0.001 1 456 . 107 ASP HB3 H 2.582 0.004 1 457 . 108 LYS H H 8.536 0.001 1 458 . 108 LYS HA H 4.346 0.001 1 459 . 108 LYS HB2 H 1.680 0.020 1 460 . 108 LYS HB3 H 1.610 0.020 1 461 . 108 LYS HG2 H 1.265 0.001 2 462 . 108 LYS HD2 H 1.198 0.020 2 463 . 108 LYS HE2 H 2.805 0.001 1 464 . 109 GLU H H 8.377 0.001 1 465 . 109 GLU HA H 4.292 0.001 1 466 . 109 GLU HB2 H 2.293 0.001 2 467 . 109 GLU HG2 H 1.898 0.020 2 468 . 112 ASP H H 8.140 0.001 1 469 . 112 ASP HA H 4.510 0.005 1 470 . 112 ASP HB2 H 3.022 0.020 2 471 . 113 VAL H H 7.376 0.001 1 472 . 113 VAL HA H 4.083 0.005 1 473 . 113 VAL HB H 2.246 0.001 1 474 . 113 VAL HG1 H 1.043 0.006 1 475 . 113 VAL HG2 H 0.928 0.005 1 476 . 115 THR H H 8.724 0.001 1 477 . 115 THR HB H 4.170 0.020 1 478 . 115 THR HG2 H 1.248 0.001 1 479 . 116 LYS H H 7.369 0.001 1 480 . 116 LYS HA H 4.478 0.020 1 481 . 116 LYS HB2 H 1.733 0.001 2 482 . 116 LYS HG2 H 1.249 0.020 2 483 . 116 LYS HD2 H 1.357 0.020 2 484 . 117 CYS H H 8.991 0.020 1 485 . 117 CYS HA H 4.489 0.020 1 486 . 117 CYS HB2 H 2.917 0.001 1 487 . 117 CYS HB3 H 2.842 0.001 1 488 . 118 PRO HB2 H 2.294 0.020 2 489 . 118 PRO HG2 H 1.995 0.020 1 490 . 118 PRO HG3 H 1.918 0.001 1 491 . 118 PRO HD2 H 3.871 0.001 1 492 . 118 PRO HD3 H 3.686 0.001 1 493 . 119 VAL H H 6.864 0.001 1 494 . 119 VAL HA H 3.942 0.020 1 495 . 119 VAL HB H 2.046 0.001 1 496 . 119 VAL HG1 H 0.845 0.006 1 497 . 119 VAL HG2 H 0.744 0.004 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY '2D TOCSY' '2D NOESY' HNHA HN(CO)CA HNCA CBCA(CO)NH HNCACB stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name YPM _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 . 5 ASN H H 8.517 0.020 1 2 . 5 ASN N N 117.532 0.020 1 3 . 5 ASN CA C 50.796 0.020 1 4 . 5 ASN CB C 36.797 0.020 1 5 . 6 ILE H H 7.969 0.002 1 6 . 6 ILE N N 119.920 0.020 1 7 . 6 ILE CA C 57.355 0.020 1 8 . 6 ILE CB C 36.860 0.020 1 9 . 7 ALA H H 9.200 0.020 1 10 . 7 ALA N N 131.156 0.020 1 11 . 7 ALA CA C 48.007 0.064 1 12 . 7 ALA CB C 20.738 0.036 1 13 . 8 THR H H 8.180 0.020 1 14 . 8 THR N N 115.141 0.020 1 15 . 8 THR CA C 59.165 0.020 1 16 . 8 THR CB C 68.764 0.020 1 17 . 9 TYR H H 9.636 0.020 1 18 . 9 TYR N N 128.337 0.020 1 19 . 9 TYR CA C 54.744 0.023 1 20 . 9 TYR CB C 37.944 0.015 1 21 . 10 THR H H 8.663 0.020 1 22 . 10 THR N N 114.423 0.020 1 23 . 10 THR CA C 57.068 0.159 1 24 . 10 THR CB C 69.311 0.050 1 25 . 11 GLY H H 7.112 0.020 1 26 . 11 GLY N N 108.925 0.020 1 27 . 11 GLY CA C 43.368 0.039 1 28 . 12 THR H H 8.455 0.020 1 29 . 12 THR N N 114.689 0.037 1 30 . 12 THR CA C 58.820 0.014 1 31 . 12 THR CB C 69.392 0.020 1 32 . 13 ILE H H 9.304 0.020 1 33 . 13 ILE N N 123.983 0.020 1 34 . 13 ILE CA C 56.850 0.038 1 35 . 13 ILE CB C 39.493 0.017 1 36 . 14 GLN H H 8.804 0.020 1 37 . 14 GLN N N 125.524 0.020 1 38 . 14 GLN CA C 53.319 0.032 1 39 . 14 GLN CB C 27.183 0.020 1 40 . 15 GLY H H 8.585 0.020 1 41 . 15 GLY N N 111.316 0.020 1 42 . 15 GLY CA C 44.598 0.020 1 43 . 16 LYS H H 8.481 0.020 1 44 . 16 LYS N N 118.963 0.002 1 45 . 16 LYS CA C 54.745 0.024 1 46 . 16 LYS CB C 26.723 0.099 1 47 . 17 GLY H H 8.269 0.020 1 48 . 17 GLY N N 106.774 0.020 1 49 . 17 GLY CA C 42.174 0.020 1 50 . 18 GLU H H 8.153 0.020 1 51 . 18 GLU N N 113.707 0.020 1 52 . 18 GLU CA C 51.798 0.020 1 53 . 18 GLU CB C 31.035 0.020 1 54 . 19 VAL H H 8.916 0.020 1 55 . 19 VAL N N 122.711 0.020 1 56 . 19 VAL CA C 58.918 0.020 1 57 . 19 VAL CB C 33.950 0.020 1 58 . 24 ASN H H 7.788 0.020 1 59 . 24 ASN N N 122.073 0.020 1 60 . 24 ASN CA C 52.299 0.020 1 61 . 24 ASN CB C 39.041 0.020 1 62 . 25 LYS H H 8.601 0.020 1 63 . 25 LYS N N 121.773 0.020 1 64 . 25 LYS CA C 54.591 0.020 1 65 . 25 LYS CB C 31.007 0.020 1 66 . 26 GLU H H 8.439 0.020 1 67 . 26 GLU N N 122.476 0.020 1 68 . 26 GLU CA C 53.015 0.020 1 69 . 26 GLU CB C 31.171 0.020 1 70 . 31 GLY H H 7.875 0.020 1 71 . 31 GLY N N 109.881 0.020 1 72 . 31 GLY CA C 41.965 0.020 1 73 . 32 GLY H H 8.108 0.020 1 74 . 32 GLY N N 107.474 0.020 1 75 . 32 GLY CA C 42.328 0.020 1 76 . 33 GLU H H 8.430 0.020 1 77 . 33 GLU N N 120.639 0.020 1 78 . 33 GLU CA C 53.894 0.020 1 79 . 33 GLU CB C 29.094 0.020 1 80 . 36 ALA H H 8.070 0.002 1 81 . 36 ALA N N 126.696 0.020 1 82 . 36 ALA CA C 48.873 0.052 1 83 . 36 ALA CB C 19.020 0.078 1 84 . 37 VAL H H 8.401 0.020 1 85 . 37 VAL N N 113.944 0.020 1 86 . 37 VAL CA C 58.646 0.002 1 87 . 37 VAL CB C 31.998 0.016 1 88 . 38 LEU H H 8.437 0.020 1 89 . 38 LEU N N 129.746 0.020 1 90 . 38 LEU CA C 50.812 0.020 1 91 . 38 LEU CB C 43.617 0.020 1 92 . 39 HIS H H 9.322 0.020 1 93 . 39 HIS N N 122.008 0.020 1 94 . 39 HIS CA C 50.662 0.020 1 95 . 39 HIS CB C 30.152 0.020 1 96 . 40 SER H H 9.192 0.020 1 97 . 40 SER N N 111.794 0.020 1 98 . 40 SER CA C 55.603 0.037 1 99 . 40 SER CB C 63.392 0.059 1 100 . 41 THR H H 8.207 0.020 1 101 . 41 THR N N 115.209 0.020 1 102 . 41 THR CA C 60.502 0.004 1 103 . 41 THR CB C 66.386 0.008 1 104 . 42 ASN H H 8.645 0.020 1 105 . 42 ASN N N 121.595 0.020 1 106 . 42 ASN CA C 50.702 0.007 1 107 . 42 ASN CB C 35.825 0.006 1 108 . 42 ASN ND2 N 111.338 0.020 1 109 . 42 ASN HD21 H 7.525 0.020 1 110 . 42 ASN HD22 H 7.072 0.020 1 111 . 43 VAL H H 8.724 0.020 1 112 . 43 VAL N N 124.940 0.020 1 113 . 43 VAL CA C 61.909 0.007 1 114 . 43 VAL CB C 29.088 0.071 1 115 . 44 ASN H H 8.327 0.020 1 116 . 44 ASN N N 117.532 0.020 1 117 . 44 ASN CA C 50.327 0.020 1 118 . 44 ASN CB C 36.009 0.020 1 119 . 44 ASN ND2 N 113.400 0.020 1 120 . 44 ASN HD21 H 7.771 0.020 1 121 . 44 ASN HD22 H 6.975 0.020 1 122 . 45 ALA H H 7.403 0.020 1 123 . 45 ALA N N 122.008 0.020 1 124 . 45 ALA CA C 50.702 0.020 1 125 . 45 ALA CB C 17.486 0.020 1 126 . 46 ASP H H 9.155 0.020 1 127 . 46 ASP N N 121.304 0.020 1 128 . 46 ASP CA C 51.295 0.186 1 129 . 46 ASP CB C 38.045 1.341 1 130 . 47 MET H H 7.315 0.002 1 131 . 47 MET N N 118.022 0.020 1 132 . 47 MET CA C 51.923 0.020 1 133 . 47 MET CB C 37.685 0.020 1 134 . 48 THR H H 8.891 0.020 1 135 . 48 THR N N 116.813 0.020 1 136 . 48 THR CA C 59.648 0.020 1 137 . 48 THR CB C 70.518 0.020 1 138 . 49 LEU H H 9.122 0.020 1 139 . 49 LEU N N 127.634 0.020 1 140 . 49 LEU CA C 50.983 0.020 1 141 . 49 LEU CB C 42.102 0.020 1 142 . 50 ILE H H 9.963 0.020 1 143 . 50 ILE N N 127.399 0.020 1 144 . 50 ILE CA C 58.400 0.020 1 145 . 50 ILE CB C 39.706 0.020 1 146 . 51 LEU H H 8.793 0.020 1 147 . 51 LEU N N 127.399 0.020 1 148 . 51 LEU CA C 51.393 0.020 1 149 . 51 LEU CB C 41.067 0.020 1 150 . 52 LEU H H 9.566 0.020 1 151 . 52 LEU N N 126.696 0.020 1 152 . 52 LEU CA C 51.012 0.020 1 153 . 52 LEU CB C 43.226 0.020 1 154 . 53 ARG H H 9.001 0.020 1 155 . 53 ARG N N 119.663 0.020 1 156 . 53 ARG CA C 51.767 0.020 1 157 . 53 ARG CB C 33.243 0.020 1 158 . 56 GLY H H 8.593 0.020 1 159 . 56 GLY N N 114.663 0.020 1 160 . 56 GLY CA C 43.774 0.020 1 161 . 57 GLY H H 7.897 0.020 1 162 . 57 GLY N N 108.177 0.020 1 163 . 57 GLY CA C 43.578 0.020 1 164 . 58 ASN H H 7.974 0.020 1 165 . 58 ASN N N 118.248 0.020 1 166 . 58 ASN CA C 51.984 0.020 1 167 . 58 ASN ND2 N 112.710 0.010 1 168 . 58 ASN HD21 H 7.490 0.020 1 169 . 58 ASN HD22 H 6.897 0.020 1 170 . 59 GLY H H 7.783 0.020 1 171 . 59 GLY N N 107.731 0.020 1 172 . 59 GLY CA C 42.445 0.020 1 173 . 60 TRP H H 8.222 0.020 1 174 . 60 TRP N N 121.117 0.020 1 175 . 60 TRP CA C 54.852 0.020 1 176 . 60 TRP CB C 29.141 0.020 1 177 . 61 GLY H H 8.733 0.020 1 178 . 61 GLY N N 107.971 0.020 1 179 . 61 GLY CA C 42.079 0.020 1 180 . 62 GLU H H 8.813 0.020 1 181 . 62 GLU N N 123.180 0.020 1 182 . 62 GLU CA C 54.655 0.056 1 183 . 62 GLU CB C 27.375 0.056 1 184 . 63 ILE H H 9.200 0.020 1 185 . 63 ILE N N 124.462 0.020 1 186 . 63 ILE CA C 56.932 0.020 1 187 . 63 ILE CB C 37.374 0.020 1 188 . 64 LYS H H 7.518 0.020 1 189 . 64 LYS N N 118.486 0.020 1 190 . 64 LYS CA C 53.410 0.020 1 191 . 64 LYS CB C 34.138 0.020 1 192 . 65 ARG H H 8.301 0.001 1 193 . 65 ARG N N 117.319 0.020 1 194 . 65 ARG CA C 52.696 0.020 1 195 . 65 ARG CB C 32.503 0.020 1 196 . 66 ASN H H 9.838 0.020 1 197 . 66 ASN N N 119.442 0.020 1 198 . 66 ASN CA C 49.298 0.020 1 199 . 66 ASN CB C 40.745 0.020 1 200 . 66 ASN ND2 N 110.079 0.018 1 201 . 66 ASN HD21 H 6.721 0.020 1 202 . 66 ASN HD22 H 6.673 0.020 1 203 . 67 ASP H H 8.091 0.020 1 204 . 67 ASP N N 116.832 0.018 1 205 . 67 ASP CA C 51.098 0.020 1 206 . 67 ASP CB C 40.280 0.020 1 207 . 68 ILE H H 7.865 0.020 1 208 . 68 ILE N N 118.486 0.020 1 209 . 68 ILE CA C 61.427 0.014 1 210 . 68 ILE CB C 36.935 0.156 1 211 . 69 ASP H H 9.123 0.020 1 212 . 69 ASP N N 118.008 0.020 1 213 . 69 ASP CA C 54.964 0.020 1 214 . 70 LYS H H 7.670 0.020 1 215 . 70 LYS N N 120.398 0.020 1 216 . 70 LYS CA C 50.459 0.003 1 217 . 70 LYS CB C 30.392 0.101 1 218 . 72 LEU H H 9.345 0.020 1 219 . 72 LEU N N 128.806 0.020 1 220 . 72 LEU CA C 52.933 0.020 1 221 . 72 LEU CB C 42.550 0.020 1 222 . 73 LYS H H 8.262 0.020 1 223 . 73 LYS N N 123.180 0.020 1 224 . 73 LYS CA C 52.274 0.020 1 225 . 73 LYS CB C 33.407 0.020 1 226 . 74 TYR H H 8.918 0.020 1 227 . 74 TYR N N 125.055 0.020 1 228 . 74 TYR CA C 55.724 0.020 1 229 . 74 TYR CB C 40.433 0.020 1 230 . 81 GLY H H 8.590 0.020 1 231 . 81 GLY N N 109.818 0.020 1 232 . 81 GLY CA C 43.507 0.020 1 233 . 86 TRP H H 9.255 0.020 1 234 . 86 TRP N N 126.136 0.020 1 235 . 86 TRP CA C 52.216 0.020 1 236 . 86 TRP CB C 28.061 0.020 1 237 . 87 LYS H H 10.037 0.020 1 238 . 87 LYS N N 126.930 0.020 1 239 . 87 LYS CA C 51.923 0.020 1 240 . 87 LYS CB C 32.706 0.020 1 241 . 88 ILE H H 9.429 0.020 1 242 . 88 ILE N N 127.634 0.020 1 243 . 88 ILE CA C 57.997 0.020 1 244 . 88 ILE CB C 37.261 0.020 1 245 . 89 LYS H H 8.950 0.020 1 246 . 89 LYS N N 125.524 0.020 1 247 . 89 LYS CA C 51.531 0.020 1 248 . 89 LYS CB C 33.473 0.020 1 249 . 90 ASN H H 8.884 0.020 1 250 . 90 ASN N N 121.539 0.020 1 251 . 90 ASN CA C 49.378 0.000 1 252 . 90 ASN ND2 N 110.556 0.009 1 253 . 90 ASN HD21 H 7.153 0.020 1 254 . 90 ASN HD22 H 6.648 0.020 1 255 . 91 ASN H H 9.123 0.020 1 256 . 91 ASN N N 122.549 0.020 1 257 . 91 ASN CA C 51.489 0.020 1 258 . 91 ASN CB C 36.391 0.020 1 259 . 91 ASN ND2 N 114.072 0.020 1 260 . 91 ASN HD21 H 7.176 0.020 1 261 . 91 ASN HD22 H 7.176 0.020 1 262 . 92 SER H H 7.969 0.020 1 263 . 92 SER N N 114.741 0.020 1 264 . 92 SER CA C 54.185 0.049 1 265 . 92 SER CB C 62.410 0.013 1 266 . 93 SER H H 8.614 0.020 1 267 . 93 SER N N 117.085 0.020 1 268 . 93 SER CA C 57.668 0.059 1 269 . 93 SER CB C 60.986 0.049 1 270 . 94 GLU H H 8.518 0.020 1 271 . 94 GLU N N 121.595 0.020 1 272 . 94 GLU CA C 52.790 0.087 1 273 . 94 GLU CB C 28.673 0.071 1 274 . 95 THR H H 8.722 0.020 1 275 . 95 THR N N 122.242 0.020 1 276 . 95 THR CA C 61.256 0.020 1 277 . 95 THR CB C 66.887 0.020 1 278 . 96 SER H H 8.705 0.020 1 279 . 96 SER N N 119.663 0.020 1 280 . 96 SER CA C 54.464 0.020 1 281 . 96 SER CB C 65.110 0.020 1 282 . 97 ASN H H 8.677 0.020 1 283 . 97 ASN N N 122.549 0.020 1 284 . 97 ASN CA C 51.276 0.020 1 285 . 97 ASN CB C 38.381 0.020 1 286 . 97 ASN ND2 N 113.363 0.020 1 287 . 98 TYR H H 8.709 0.002 1 288 . 98 TYR N N 119.663 0.020 1 289 . 98 TYR CA C 54.703 0.020 1 290 . 98 TYR CB C 40.766 0.020 1 291 . 99 SER H H 8.717 0.003 1 292 . 99 SER N N 114.741 0.020 1 293 . 99 SER CA C 55.079 0.020 1 294 . 99 SER CB C 62.859 0.020 1 295 . 100 LEU H H 9.882 0.020 1 296 . 100 LEU N N 128.103 0.020 1 297 . 100 LEU CA C 50.840 0.020 1 298 . 100 LEU CB C 43.908 0.020 1 299 . 101 ASP H H 8.550 0.020 1 300 . 101 ASP N N 128.806 0.020 1 301 . 101 ASP CA C 50.612 0.020 1 302 . 101 ASP CB C 39.104 0.020 1 303 . 102 ALA H H 9.355 0.020 1 304 . 102 ALA N N 123.883 0.020 1 305 . 102 ALA CA C 48.473 0.020 1 306 . 102 ALA CB C 20.338 0.020 1 307 . 103 THR H H 8.823 0.020 1 308 . 103 THR N N 114.037 0.020 1 309 . 103 THR CA C 60.199 0.020 1 310 . 106 ASP H H 8.073 0.020 1 311 . 106 ASP N N 119.195 0.020 1 312 . 106 ASP CA C 51.674 0.020 1 313 . 106 ASP CB C 41.455 0.020 1 314 . 107 ASP H H 8.453 0.020 1 315 . 107 ASP N N 118.491 0.020 1 316 . 107 ASP CA C 52.316 0.020 1 317 . 107 ASP CB C 39.210 0.020 1 318 . 108 LYS H H 8.324 0.020 1 319 . 108 LYS N N 120.835 0.020 1 320 . 108 LYS CA C 53.986 0.020 1 321 . 108 LYS CB C 30.722 0.020 1 322 . 109 GLU H H 8.038 0.020 1 323 . 109 GLU N N 126.696 0.020 1 324 . 109 GLU CA C 55.835 0.020 1 325 . 109 GLU CB C 28.667 0.020 1 326 . 112 ASP H H 8.188 0.020 1 327 . 112 ASP N N 122.242 0.020 1 328 . 112 ASP CA C 53.316 0.020 1 329 . 112 ASP CB C 38.507 0.020 1 330 . 113 VAL H H 7.414 0.001 1 331 . 113 VAL N N 116.576 0.020 1 332 . 113 VAL CA C 60.393 0.020 1 333 . 113 VAL CB C 28.694 0.020 1 334 . 116 LYS H H 8.584 0.020 1 335 . 116 LYS N N 122.789 0.020 1 336 . 116 LYS CA C 53.371 0.020 1 337 . 116 LYS CB C 29.155 0.020 1 338 . 119 VAL H H 6.921 0.020 1 339 . 119 VAL N N 118.726 0.020 1 340 . 119 VAL CA C 59.545 0.020 1 341 . 119 VAL CB C 31.628 0.020 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label HNHA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name YPM _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 5 ASN H 5 ASN HA 8.4 . . . 2 3JHNHA 7 ALA H 7 ALA HA 6.4 . . . 3 3JHNHA 9 TYR H 9 TYR HA 7.6 . . . 4 3JHNHA 18 GLU H 18 GLU HA 9.0 . . . 5 3JHNHA 24 ASN H 24 ASN HA 9.6 . . . 6 3JHNHA 39 HIS H 39 HIS HA 9.3 . . . 7 3JHNHA 40 SER H 40 SER HA 6.7 . . . 8 3JHNHA 42 ASN H 42 ASN HA 7.7 . . . 9 3JHNHA 43 VAL H 43 VAL HA 3.3 . . . 10 3JHNHA 45 ALA H 45 ALA HA 3.3 . . . 11 3JHNHA 47 MET H 47 MET HA 7.5 . . . 12 3JHNHA 48 THR H 48 THR HA 8.3 . . . 13 3JHNHA 49 LEU H 49 LEU HA 8.7 . . . 14 3JHNHA 51 LEU H 51 LEU HA 9.3 . . . 15 3JHNHA 62 GLU H 62 GLU HA 3.7 . . . 16 3JHNHA 64 LYS H 64 LYS HA 5.0 . . . 17 3JHNHA 66 ASN H 66 ASN HA 6.1 . . . 18 3JHNHA 67 ASP H 67 ASP HA 6.3 . . . 19 3JHNHA 68 ILE H 68 ILE HA 8.0 . . . 20 3JHNHA 69 ASP H 69 ASP HA 7.6 . . . 21 3JHNHA 70 LYS H 70 LYS HA 9.9 . . . 22 3JHNHA 72 LEU H 72 LEU HA 8.7 . . . 23 3JHNHA 73 LYS H 73 LYS HA 7.9 . . . 24 3JHNHA 92 SER H 92 SER HA 7.9 . . . 25 3JHNHA 94 GLU H 94 GLU HA 8.4 . . . 26 3JHNHA 100 LEU H 100 LEU HA 7.4 . . . 27 3JHNHA 101 ASP H 101 ASP HA 9.1 . . . 28 3JHNHA 119 VAL H 119 VAL HA 6.3 . . . stop_ save_