data_19660 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure determination of the salamander courtship pheromone Plethodontid Modulating Factor ; _BMRB_accession_number 19660 _BMRB_flat_file_name bmr19660.str _Entry_type original _Submission_date 2013-12-05 _Accession_date 2013-12-05 _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 Wilburn Damien B. . 2 Bowen Kathleen E. . 3 Doty Kari A. . 4 Arumugam Sengodagounder . . 5 Lane Andrew N. . 6 Feldhoff Pamela W. . 7 Feldhoff Richard C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 H_exch_rates 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 302 "13C chemical shifts" 171 "15N chemical shifts" 56 "H exchange rates" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-05 update BMRB 'update entry citation' 2014-01-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citatin_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Insights into the Evolution of a Sexy Protein: Novel Topology and Restricted Backbone Flexibility in a Hypervariable Pheromone from the Red-Legged Salamander, Plethodon shermani.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24849290 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wilburn Damien B. . 2 Bowen Kathleen E. . 3 Doty Kari A. . 4 Arumugam Sengodagounder . . 5 Lane Andrew N. . 6 Feldhoff Pamela W. . 7 Feldhoff Richard C. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 9 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e96975 _Page_last e96975 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pmf-g _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $rPMF-G stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_rPMF-G _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rPMF-G _Molecular_mass 6267.869 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; LQCNTLDGGTEECIPGIYNV CVHYKSEDEEYKSCGIQEEC EDAEGATVLCCPEDLCN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 GLN 3 3 CYS 4 4 ASN 5 5 THR 6 6 LEU 7 7 ASP 8 8 GLY 9 9 GLY 10 10 THR 11 11 GLU 12 12 GLU 13 13 CYS 14 14 ILE 15 15 PRO 16 16 GLY 17 17 ILE 18 18 TYR 19 19 ASN 20 20 VAL 21 21 CYS 22 22 VAL 23 23 HIS 24 24 TYR 25 25 LYS 26 26 SER 27 27 GLU 28 28 ASP 29 29 GLU 30 30 GLU 31 31 TYR 32 32 LYS 33 33 SER 34 34 CYS 35 35 GLY 36 36 ILE 37 37 GLN 38 38 GLU 39 39 GLU 40 40 CYS 41 41 GLU 42 42 ASP 43 43 ALA 44 44 GLU 45 45 GLY 46 46 ALA 47 47 THR 48 48 VAL 49 49 LEU 50 50 CYS 51 51 CYS 52 52 PRO 53 53 GLU 54 54 ASP 55 55 LEU 56 56 CYS 57 57 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-11 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 2MHY "Structure Determination Of The Salamander Courtship Pheromone Plethodontid Modulating Factor" 100.00 57 100.00 100.00 3.35e-31 GB AAQ13904 "pheromone Pj-10 isoform G precursor [Plethodon jordani]" 100.00 76 100.00 100.00 5.21e-32 GB ABI48553 "plethodontid modulating factor [Plethodon shermani]" 100.00 76 100.00 100.00 5.21e-32 GB ABI48555 "plethodontid modulating factor [Plethodon shermani]" 100.00 76 100.00 100.00 5.21e-32 GB ABI48566 "plethodontid modulating factor [Plethodon shermani]" 100.00 76 98.25 98.25 2.00e-31 GB ABI48567 "plethodontid modulating factor [Plethodon shermani]" 100.00 76 100.00 100.00 5.21e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $rPMF-G 'red-legged salamander' 263671 Eukaryota Metazoa Plethodon shermani 'red-legged salamander' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $rPMF-G 'recombinant technology' . Pichia pastoris KM71H pPICZalphaA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM KCl, 10mM NaPO4 pH 7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rPMF-G 2.2 mM '[U-98% 15N]' KCl 50 mM 'natural abundance' NaPO4 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H NOESY' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LEU HA H 4.369 0.002 . 2 1 1 LEU HB2 H 1.474 0.003 . 3 1 1 LEU HB3 H 1.474 0.003 . 4 1 1 LEU HG H 1.456 0.000 . 5 1 1 LEU HD1 H 0.835 0.001 . 6 1 1 LEU HD2 H 0.613 0.000 . 7 1 1 LEU CA C 54.553 0.000 . 8 1 1 LEU CB C 43.067 0.000 . 9 1 1 LEU CG C 26.842 0.000 . 10 2 2 GLN H H 8.383 0.003 . 11 2 2 GLN HA H 5.398 0.003 . 12 2 2 GLN HB2 H 1.965 0.005 . 13 2 2 GLN HB3 H 1.807 0.003 . 14 2 2 GLN HG2 H 2.206 0.004 . 15 2 2 GLN HG3 H 2.206 0.004 . 16 2 2 GLN HE21 H 6.682 0.001 . 17 2 2 GLN HE22 H 7.469 0.001 . 18 2 2 GLN C C 174.668 0.000 . 19 2 2 GLN CA C 53.772 0.000 . 20 2 2 GLN CB C 32.023 0.006 . 21 2 2 GLN N N 125.663 0.020 . 22 2 2 GLN NE2 N 110.586 0.032 . 23 3 3 CYS H H 9.023 0.004 . 24 3 3 CYS HA H 5.146 0.002 . 25 3 3 CYS HB2 H 2.448 0.004 . 26 3 3 CYS HB3 H 2.918 0.003 . 27 3 3 CYS C C 174.118 0.000 . 28 3 3 CYS CA C 51.967 0.000 . 29 3 3 CYS N N 118.829 0.038 . 30 4 4 ASN H H 9.225 0.002 . 31 4 4 ASN HA H 5.032 0.002 . 32 4 4 ASN HB2 H 2.158 0.003 . 33 4 4 ASN HB3 H 2.645 0.005 . 34 4 4 ASN HD21 H 6.099 0.001 . 35 4 4 ASN HD22 H 8.015 0.001 . 36 4 4 ASN CA C 54.360 0.000 . 37 4 4 ASN CB C 39.627 0.012 . 38 4 4 ASN N N 119.446 0.028 . 39 4 4 ASN ND2 N 116.609 0.042 . 40 5 5 THR H H 7.823 0.004 . 41 5 5 THR HA H 4.934 0.004 . 42 5 5 THR HB H 4.557 0.005 . 43 5 5 THR HG2 H 0.854 0.000 . 44 5 5 THR C C 176.984 0.000 . 45 5 5 THR CA C 60.188 0.000 . 46 5 5 THR CB C 70.286 0.000 . 47 5 5 THR N N 109.185 0.045 . 48 6 6 LEU H H 8.958 0.002 . 49 6 6 LEU HA H 3.973 0.002 . 50 6 6 LEU HB2 H 1.911 0.002 . 51 6 6 LEU HB3 H 1.580 0.001 . 52 6 6 LEU HG H 1.754 0.004 . 53 6 6 LEU HD1 H 0.873 0.000 . 54 6 6 LEU HD2 H 0.624 0.000 . 55 6 6 LEU CA C 57.624 0.000 . 56 6 6 LEU CB C 42.892 0.001 . 57 6 6 LEU CG C 26.943 0.000 . 58 6 6 LEU N N 123.023 0.026 . 59 7 7 ASP H H 8.258 0.002 . 60 7 7 ASP HA H 4.534 0.004 . 61 7 7 ASP HB2 H 2.687 0.005 . 62 7 7 ASP HB3 H 2.858 0.004 . 63 7 7 ASP C C 176.415 0.000 . 64 7 7 ASP CA C 53.740 0.000 . 65 7 7 ASP CB C 40.155 0.003 . 66 7 7 ASP N N 115.117 0.027 . 67 8 8 GLY H H 7.669 0.001 . 68 8 8 GLY HA2 H 3.766 0.003 . 69 8 8 GLY HA3 H 4.242 0.004 . 70 8 8 GLY C C 174.831 0.000 . 71 8 8 GLY CA C 45.409 0.010 . 72 8 8 GLY N N 106.811 0.043 . 73 9 9 GLY H H 7.501 0.002 . 74 9 9 GLY HA2 H 3.804 0.004 . 75 9 9 GLY HA3 H 4.431 0.003 . 76 9 9 GLY C C 173.522 0.000 . 77 9 9 GLY CA C 44.078 0.000 . 78 9 9 GLY N N 109.185 0.028 . 79 10 10 THR H H 8.115 0.003 . 80 10 10 THR HA H 5.220 0.002 . 81 10 10 THR HB H 3.944 0.004 . 82 10 10 THR HG2 H 1.117 0.001 . 83 10 10 THR CA C 60.357 0.000 . 84 10 10 THR CB C 72.680 0.000 . 85 10 10 THR N N 109.837 0.030 . 86 11 11 GLU H H 9.133 0.002 . 87 11 11 GLU HA H 4.626 0.002 . 88 11 11 GLU HB2 H 1.727 0.001 . 89 11 11 GLU HB3 H 1.793 0.002 . 90 11 11 GLU HG2 H 2.127 0.008 . 91 11 11 GLU HG3 H 1.923 0.004 . 92 11 11 GLU C C 174.150 0.000 . 93 11 11 GLU CA C 54.669 0.000 . 94 11 11 GLU CB C 33.344 0.001 . 95 11 11 GLU CG C 35.408 0.002 . 96 11 11 GLU N N 121.356 0.011 . 97 12 12 GLU H H 8.710 0.003 . 98 12 12 GLU HA H 4.466 0.002 . 99 12 12 GLU HB2 H 2.015 0.002 . 100 12 12 GLU HB3 H 2.223 0.007 . 101 12 12 GLU HG2 H 1.926 0.005 . 102 12 12 GLU HG3 H 1.926 0.005 . 103 12 12 GLU C C 176.388 0.000 . 104 12 12 GLU CA C 55.607 0.000 . 105 12 12 GLU CB C 29.840 0.000 . 106 12 12 GLU N N 125.546 0.021 . 107 13 13 CYS H H 8.840 0.002 . 108 13 13 CYS HA H 4.917 0.002 . 109 13 13 CYS HB2 H 3.199 0.006 . 110 13 13 CYS HB3 H 2.749 0.004 . 111 13 13 CYS CA C 52.626 0.000 . 112 13 13 CYS CB C 37.284 0.007 . 113 13 13 CYS N N 125.853 0.041 . 114 14 14 ILE H H 8.387 0.009 . 115 14 14 ILE HA H 4.292 0.001 . 116 14 14 ILE HB H 1.835 0.001 . 117 14 14 ILE HG12 H 1.834 0.000 . 118 14 14 ILE HG13 H 1.385 0.003 . 119 14 14 ILE HG2 H 1.073 0.001 . 120 14 14 ILE HD1 H 0.958 0.001 . 121 14 14 ILE CA C 60.386 0.000 . 122 14 14 ILE CG1 C 27.892 0.009 . 123 14 14 ILE CG2 C 17.009 0.000 . 124 14 14 ILE CD1 C 12.740 0.000 . 125 14 14 ILE N N 127.700 0.034 . 126 15 15 PRO HA H 4.429 0.001 . 127 15 15 PRO HB2 H 1.946 0.004 . 128 15 15 PRO HB3 H 2.356 0.002 . 129 15 15 PRO HG2 H 2.123 0.001 . 130 15 15 PRO HG3 H 2.053 0.002 . 131 15 15 PRO HD2 H 4.202 0.001 . 132 15 15 PRO HD3 H 3.730 0.002 . 133 15 15 PRO CA C 63.787 0.000 . 134 15 15 PRO CB C 32.406 0.000 . 135 15 15 PRO CG C 27.744 0.005 . 136 15 15 PRO CD C 51.892 0.005 . 137 16 16 GLY H H 8.752 0.001 . 138 16 16 GLY HA2 H 4.287 0.001 . 139 16 16 GLY HA3 H 3.628 0.005 . 140 16 16 GLY CA C 46.034 0.007 . 141 16 16 GLY N N 111.774 0.000 . 142 17 17 ILE H H 7.527 0.002 . 143 17 17 ILE HA H 3.970 0.003 . 144 17 17 ILE HB H 1.399 0.001 . 145 17 17 ILE HG12 H 1.132 0.007 . 146 17 17 ILE HG13 H 0.944 0.006 . 147 17 17 ILE HG2 H 0.706 0.001 . 148 17 17 ILE HD1 H 0.310 0.003 . 149 17 17 ILE CA C 62.088 0.000 . 150 17 17 ILE CB C 39.291 0.000 . 151 17 17 ILE CG1 C 26.974 0.001 . 152 17 17 ILE CG2 C 21.299 0.000 . 153 17 17 ILE CD1 C 16.604 0.000 . 154 17 17 ILE N N 118.758 0.023 . 155 18 18 TYR HA H 4.700 0.002 . 156 18 18 TYR HB2 H 3.355 0.003 . 157 18 18 TYR HB3 H 2.823 0.000 . 158 18 18 TYR HD1 H 7.037 0.003 . 159 18 18 TYR HD2 H 7.037 0.003 . 160 18 18 TYR HE1 H 6.820 0.003 . 161 18 18 TYR HE2 H 6.820 0.003 . 162 18 18 TYR CA C 57.373 0.000 . 163 18 18 TYR CB C 39.765 0.038 . 164 18 18 TYR CD2 C 132.824 0.000 . 165 18 18 TYR CE2 C 118.581 0.000 . 166 19 19 ASN H H 8.512 0.007 . 167 19 19 ASN HA H 4.748 0.003 . 168 19 19 ASN HB2 H 3.158 0.005 . 169 19 19 ASN HB3 H 2.791 0.001 . 170 19 19 ASN HD21 H 7.099 0.002 . 171 19 19 ASN HD22 H 7.433 0.001 . 172 19 19 ASN C C 174.728 0.000 . 173 19 19 ASN CA C 52.796 0.000 . 174 19 19 ASN CB C 39.389 0.030 . 175 19 19 ASN N N 118.488 0.038 . 176 19 19 ASN ND2 N 110.698 0.059 . 177 20 20 VAL H H 8.064 0.002 . 178 20 20 VAL HA H 4.687 0.002 . 179 20 20 VAL HB H 2.091 0.001 . 180 20 20 VAL HG1 H 0.773 0.002 . 181 20 20 VAL HG2 H 0.508 0.001 . 182 20 20 VAL C C 173.641 0.000 . 183 20 20 VAL CA C 60.122 0.000 . 184 20 20 VAL CB C 36.941 0.000 . 185 20 20 VAL CG1 C 22.864 0.000 . 186 20 20 VAL CG2 C 18.653 0.000 . 187 20 20 VAL N N 114.324 0.038 . 188 21 21 CYS H H 9.308 0.002 . 189 21 21 CYS HA H 5.531 0.005 . 190 21 21 CYS HB2 H 3.115 0.004 . 191 21 21 CYS HB3 H 2.848 0.003 . 192 21 21 CYS C C 169.343 0.000 . 193 21 21 CYS CA C 52.500 0.000 . 194 21 21 CYS CB C 38.420 0.012 . 195 21 21 CYS N N 117.375 0.027 . 196 22 22 VAL H H 9.168 0.003 . 197 22 22 VAL HA H 5.479 0.001 . 198 22 22 VAL HB H 2.071 0.003 . 199 22 22 VAL HG1 H 0.982 0.003 . 200 22 22 VAL HG2 H 0.982 0.003 . 201 22 22 VAL CA C 60.604 0.000 . 202 22 22 VAL CB C 36.237 0.000 . 203 22 22 VAL CG1 C 21.367 0.000 . 204 22 22 VAL N N 118.966 0.038 . 205 23 23 HIS H H 9.214 0.005 . 206 23 23 HIS HA H 5.515 0.003 . 207 23 23 HIS HB2 H 3.394 0.004 . 208 23 23 HIS HB3 H 3.039 0.003 . 209 23 23 HIS HD2 H 7.029 0.003 . 210 23 23 HIS HE1 H 7.855 0.006 . 211 23 23 HIS CA C 54.238 0.000 . 212 23 23 HIS CB C 34.402 0.005 . 213 23 23 HIS CD2 C 116.552 0.000 . 214 23 23 HIS CE1 C 138.624 0.000 . 215 23 23 HIS N N 127.041 0.026 . 216 24 24 TYR H H 8.967 0.003 . 217 24 24 TYR HA H 4.623 0.001 . 218 24 24 TYR HB2 H 2.068 0.005 . 219 24 24 TYR HB3 H 1.533 0.003 . 220 24 24 TYR HD1 H 6.664 0.000 . 221 24 24 TYR HD2 H 6.664 0.000 . 222 24 24 TYR HE1 H 6.655 0.000 . 223 24 24 TYR HE2 H 6.655 0.000 . 224 24 24 TYR CA C 56.650 0.000 . 225 24 24 TYR CB C 41.048 0.017 . 226 24 24 TYR CD2 C 133.577 0.000 . 227 24 24 TYR CE2 C 117.480 0.000 . 228 24 24 TYR N N 132.376 0.043 . 229 25 25 LYS H H 8.028 0.004 . 230 25 25 LYS HA H 4.829 0.004 . 231 25 25 LYS HB2 H 1.557 0.002 . 232 25 25 LYS HB3 H 1.199 0.002 . 233 25 25 LYS HG2 H 1.204 0.000 . 234 25 25 LYS HG3 H 1.157 0.000 . 235 25 25 LYS HD2 H 1.625 0.002 . 236 25 25 LYS HD3 H 1.449 0.002 . 237 25 25 LYS HE2 H 2.898 0.003 . 238 25 25 LYS HE3 H 2.855 0.003 . 239 25 25 LYS C C 173.479 0.000 . 240 25 25 LYS CA C 56.248 0.000 . 241 25 25 LYS CB C 36.269 0.001 . 242 25 25 LYS CG C 25.350 0.010 . 243 25 25 LYS CD C 29.550 0.005 . 244 25 25 LYS CE C 42.325 0.001 . 245 26 26 SER H H 9.314 0.004 . 246 26 26 SER HA H 4.959 0.004 . 247 26 26 SER HB2 H 4.439 0.006 . 248 26 26 SER HB3 H 3.841 0.004 . 249 26 26 SER C C 174.081 0.000 . 250 26 26 SER CA C 56.012 0.000 . 251 26 26 SER CB C 66.581 0.011 . 252 26 26 SER N N 125.633 0.048 . 253 27 27 GLU H H 8.848 0.002 . 254 27 27 GLU HA H 4.076 0.001 . 255 27 27 GLU HB2 H 2.044 0.003 . 256 27 27 GLU HB3 H 2.044 0.003 . 257 27 27 GLU HG2 H 2.332 0.003 . 258 27 27 GLU HG3 H 2.332 0.003 . 259 27 27 GLU CA C 59.149 0.000 . 260 27 27 GLU CB C 29.512 0.000 . 261 27 27 GLU CG C 34.073 0.000 . 262 27 27 GLU N N 118.790 0.026 . 263 28 28 ASP H H 8.145 0.002 . 264 28 28 ASP HA H 4.818 0.003 . 265 28 28 ASP HB2 H 2.746 0.003 . 266 28 28 ASP HB3 H 2.586 0.005 . 267 28 28 ASP C C 175.500 0.000 . 268 28 28 ASP CA C 54.565 0.000 . 269 28 28 ASP CB C 43.282 0.000 . 270 28 28 ASP N N 114.555 0.013 . 271 29 29 GLU H H 7.774 0.002 . 272 29 29 GLU HA H 4.785 0.008 . 273 29 29 GLU HB2 H 2.094 0.006 . 274 29 29 GLU HB3 H 2.094 0.006 . 275 29 29 GLU HG2 H 2.244 0.003 . 276 29 29 GLU HG3 H 2.244 0.003 . 277 29 29 GLU C C 173.282 0.000 . 278 29 29 GLU CA C 55.671 0.000 . 279 29 29 GLU CB C 33.870 0.000 . 280 29 29 GLU CG C 36.154 0.000 . 281 29 29 GLU N N 119.483 0.019 . 282 30 30 GLU H H 8.419 0.003 . 283 30 30 GLU HA H 5.483 0.002 . 284 30 30 GLU HB2 H 1.980 0.004 . 285 30 30 GLU HB3 H 2.147 0.003 . 286 30 30 GLU HG2 H 2.828 0.003 . 287 30 30 GLU HG3 H 2.308 0.004 . 288 30 30 GLU C C 174.486 0.000 . 289 30 30 GLU CA C 55.052 0.000 . 290 30 30 GLU CB C 32.853 0.010 . 291 30 30 GLU CG C 36.616 0.047 . 292 30 30 GLU N N 122.376 0.027 . 293 31 31 TYR H H 9.089 0.001 . 294 31 31 TYR HA H 4.990 0.001 . 295 31 31 TYR HB2 H 3.232 0.002 . 296 31 31 TYR HB3 H 3.090 0.002 . 297 31 31 TYR HD1 H 6.688 0.000 . 298 31 31 TYR HD2 H 6.688 0.000 . 299 31 31 TYR HE1 H 6.262 0.003 . 300 31 31 TYR HE2 H 6.262 0.003 . 301 31 31 TYR C C 173.240 0.000 . 302 31 31 TYR CA C 57.358 0.000 . 303 31 31 TYR CB C 40.759 0.002 . 304 31 31 TYR CD2 C 133.509 0.000 . 305 31 31 TYR CE2 C 118.697 0.000 . 306 31 31 TYR N N 119.914 0.026 . 307 32 32 LYS H H 8.643 0.003 . 308 32 32 LYS HA H 5.456 0.003 . 309 32 32 LYS HB2 H 1.742 0.004 . 310 32 32 LYS HB3 H 1.288 0.006 . 311 32 32 LYS CA C 55.934 0.000 . 312 32 32 LYS CB C 37.342 0.039 . 313 32 32 LYS N N 121.363 0.034 . 314 33 33 SER H H 8.151 0.002 . 315 33 33 SER HA H 4.599 0.003 . 316 33 33 SER HB2 H 4.183 0.004 . 317 33 33 SER HB3 H 3.884 0.005 . 318 33 33 SER C C 174.210 0.000 . 319 33 33 SER CA C 58.123 0.000 . 320 33 33 SER CB C 66.263 0.004 . 321 33 33 SER N N 113.477 0.038 . 322 34 34 CYS H H 8.652 0.002 . 323 34 34 CYS HA H 5.294 0.002 . 324 34 34 CYS HB2 H 2.757 0.004 . 325 34 34 CYS HB3 H 2.398 0.005 . 326 34 34 CYS C C 175.636 0.000 . 327 34 34 CYS CA C 58.728 0.000 . 328 34 34 CYS CB C 45.514 0.000 . 329 34 34 CYS N N 118.998 0.037 . 330 35 35 GLY H H 9.451 0.002 . 331 35 35 GLY HA2 H 3.769 0.007 . 332 35 35 GLY HA3 H 4.567 0.004 . 333 35 35 GLY CA C 45.922 0.004 . 334 35 35 GLY N N 112.013 0.028 . 335 36 36 ILE H H 8.576 0.003 . 336 36 36 ILE HA H 4.851 0.005 . 337 36 36 ILE HB H 1.833 0.002 . 338 36 36 ILE HG12 H 1.397 0.002 . 339 36 36 ILE HG13 H 1.091 0.003 . 340 36 36 ILE HG2 H 1.015 0.002 . 341 36 36 ILE HD1 H 0.766 0.002 . 342 36 36 ILE CA C 59.877 0.000 . 343 36 36 ILE CG1 C 27.233 0.020 . 344 36 36 ILE CG2 C 18.690 0.000 . 345 36 36 ILE CD1 C 13.689 0.000 . 346 36 36 ILE N N 118.738 0.031 . 347 37 37 GLN HA H 3.947 0.000 . 348 37 37 GLN HB2 H 2.127 0.003 . 349 37 37 GLN HB3 H 2.028 0.000 . 350 37 37 GLN HG2 H 2.345 0.004 . 351 37 37 GLN HG3 H 2.267 0.005 . 352 37 37 GLN HE21 H 6.808 0.005 . 353 37 37 GLN HE22 H 7.479 0.004 . 354 37 37 GLN CB C 28.265 0.008 . 355 37 37 GLN CG C 33.310 0.004 . 356 37 37 GLN CD C 179.344 0.000 . 357 37 37 GLN NE2 N 112.126 0.041 . 358 38 38 GLU H H 9.140 0.001 . 359 38 38 GLU HA H 4.054 0.001 . 360 38 38 GLU HB2 H 2.029 0.000 . 361 38 38 GLU HB3 H 2.029 0.000 . 362 38 38 GLU HG2 H 2.431 0.005 . 363 38 38 GLU HG3 H 2.431 0.005 . 364 38 38 GLU C C 177.610 0.000 . 365 38 38 GLU CA C 59.831 0.000 . 366 38 38 GLU CG C 37.447 0.039 . 367 38 38 GLU N N 117.838 0.033 . 368 39 39 GLU H H 7.933 0.001 . 369 39 39 GLU HA H 4.362 0.002 . 370 39 39 GLU HB2 H 2.216 0.001 . 371 39 39 GLU HB3 H 2.216 0.001 . 372 39 39 GLU HG2 H 2.361 0.002 . 373 39 39 GLU HG3 H 2.361 0.002 . 374 39 39 GLU C C 177.387 0.000 . 375 39 39 GLU CA C 57.157 0.000 . 376 39 39 GLU CB C 29.808 0.000 . 377 39 39 GLU N N 117.727 0.028 . 378 40 40 CYS H H 7.745 0.003 . 379 40 40 CYS HA H 4.372 0.004 . 380 40 40 CYS HB2 H 3.458 0.004 . 381 40 40 CYS HB3 H 3.233 0.002 . 382 40 40 CYS C C 174.430 0.000 . 383 40 40 CYS CA C 58.787 0.000 . 384 40 40 CYS CB C 44.304 0.000 . 385 40 40 CYS N N 117.847 0.022 . 386 41 41 GLU H H 7.680 0.002 . 387 41 41 GLU HA H 4.338 0.002 . 388 41 41 GLU HB2 H 1.926 0.002 . 389 41 41 GLU HB3 H 2.062 0.003 . 390 41 41 GLU HG2 H 2.226 0.007 . 391 41 41 GLU HG3 H 2.301 0.001 . 392 41 41 GLU CA C 56.224 0.000 . 393 41 41 GLU CB C 31.100 0.004 . 394 41 41 GLU N N 120.521 0.023 . 395 42 42 ASP H H 8.254 0.003 . 396 42 42 ASP HA H 4.592 0.002 . 397 42 42 ASP HB2 H 2.770 0.002 . 398 42 42 ASP HB3 H 2.606 0.003 . 399 42 42 ASP CA C 54.574 0.000 . 400 42 42 ASP CB C 41.194 0.002 . 401 42 42 ASP N N 121.236 0.029 . 402 43 43 ALA H H 8.104 0.005 . 403 43 43 ALA HA H 4.480 0.002 . 404 43 43 ALA HB H 1.395 0.005 . 405 43 43 ALA CA C 51.986 0.000 . 406 43 43 ALA CB C 20.651 0.000 . 407 43 43 ALA N N 124.610 0.015 . 408 44 44 GLU H H 8.565 0.002 . 409 44 44 GLU HA H 4.227 0.004 . 410 44 44 GLU HB2 H 2.027 0.000 . 411 44 44 GLU HB3 H 2.027 0.000 . 412 44 44 GLU HG2 H 2.269 0.000 . 413 44 44 GLU HG3 H 2.269 0.000 . 414 44 44 GLU CA C 57.213 0.000 . 415 44 44 GLU N N 121.280 0.025 . 416 45 45 GLY H H 8.749 0.003 . 417 45 45 GLY HA2 H 4.072 0.005 . 418 45 45 GLY HA3 H 3.814 0.002 . 419 45 45 GLY CA C 45.797 0.020 . 420 45 45 GLY N N 111.878 0.024 . 421 46 46 ALA H H 7.818 0.003 . 422 46 46 ALA HA H 4.556 0.004 . 423 46 46 ALA HB H 0.851 0.001 . 424 46 46 ALA CA C 51.249 0.000 . 425 46 46 ALA CB C 21.348 0.000 . 426 46 46 ALA N N 122.249 0.028 . 427 47 47 THR H H 8.387 0.003 . 428 47 47 THR HA H 4.305 0.002 . 429 47 47 THR HB H 3.830 0.003 . 430 47 47 THR HG2 H 1.044 0.006 . 431 47 47 THR CA C 61.924 0.000 . 432 47 47 THR N N 116.571 0.035 . 433 48 48 VAL H H 8.695 0.004 . 434 48 48 VAL HA H 4.633 0.005 . 435 48 48 VAL HB H 1.970 0.001 . 436 48 48 VAL HG1 H 0.965 0.004 . 437 48 48 VAL HG2 H 0.837 0.002 . 438 48 48 VAL CB C 34.335 0.000 . 439 48 48 VAL CG1 C 22.270 0.000 . 440 48 48 VAL CG2 C 22.117 0.000 . 441 48 48 VAL N N 127.683 0.034 . 442 49 49 LEU H H 8.594 0.004 . 443 49 49 LEU HA H 4.722 0.003 . 444 49 49 LEU HB2 H 1.747 0.000 . 445 49 49 LEU HB3 H 1.707 0.009 . 446 49 49 LEU HG H 1.481 0.002 . 447 49 49 LEU HD1 H 0.933 0.001 . 448 49 49 LEU HD2 H 0.933 0.001 . 449 49 49 LEU CA C 53.810 0.000 . 450 49 49 LEU CB C 44.590 0.010 . 451 49 49 LEU CG C 27.602 0.000 . 452 49 49 LEU CD1 C 24.979 0.000 . 453 49 49 LEU CD2 C 24.980 0.000 . 454 49 49 LEU N N 129.662 0.052 . 455 50 50 CYS H H 8.910 0.003 . 456 50 50 CYS HA H 5.739 0.003 . 457 50 50 CYS HB2 H 3.357 0.005 . 458 50 50 CYS HB3 H 2.861 0.012 . 459 50 50 CYS CA C 54.289 0.000 . 460 50 50 CYS CB C 46.424 0.022 . 461 50 50 CYS N N 123.551 0.036 . 462 51 51 CYS H H 9.281 0.004 . 463 51 51 CYS HA H 5.369 0.002 . 464 51 51 CYS HB2 H 3.193 0.008 . 465 51 51 CYS HB3 H 3.552 0.002 . 466 51 51 CYS CA C 51.599 0.000 . 467 51 51 CYS CB C 45.504 0.000 . 468 51 51 CYS N N 119.604 0.037 . 469 52 52 PRO HA H 4.978 0.002 . 470 52 52 PRO HB2 H 2.061 0.005 . 471 52 52 PRO HB3 H 2.364 0.003 . 472 52 52 PRO HG2 H 2.197 0.003 . 473 52 52 PRO HG3 H 1.962 0.003 . 474 52 52 PRO HD2 H 3.932 0.002 . 475 52 52 PRO HD3 H 3.834 0.002 . 476 52 52 PRO C C 175.082 0.000 . 477 52 52 PRO CA C 64.434 0.000 . 478 52 52 PRO CB C 32.434 0.005 . 479 52 52 PRO CG C 26.671 0.010 . 480 52 52 PRO CD C 49.987 0.001 . 481 53 53 GLU H H 7.232 0.002 . 482 53 53 GLU HA H 4.551 0.002 . 483 53 53 GLU HB2 H 1.865 0.006 . 484 53 53 GLU HB3 H 2.030 0.005 . 485 53 53 GLU HG2 H 2.313 0.005 . 486 53 53 GLU HG3 H 2.214 0.005 . 487 53 53 GLU C C 174.317 0.000 . 488 53 53 GLU CA C 55.705 0.000 . 489 53 53 GLU CB C 32.075 0.002 . 490 53 53 GLU N N 121.348 0.020 . 491 54 54 ASP H H 8.230 0.002 . 492 54 54 ASP HA H 4.870 0.006 . 493 54 54 ASP HB2 H 2.495 0.002 . 494 54 54 ASP HB3 H 2.438 0.001 . 495 54 54 ASP C C 177.950 0.000 . 496 54 54 ASP CA C 55.550 0.000 . 497 54 54 ASP CB C 41.587 0.003 . 498 54 54 ASP N N 118.893 0.045 . 499 55 55 LEU H H 9.462 0.001 . 500 55 55 LEU HA H 3.690 0.003 . 501 55 55 LEU HB2 H 2.049 0.002 . 502 55 55 LEU HB3 H 1.592 0.003 . 503 55 55 LEU HG H 1.315 0.003 . 504 55 55 LEU HD1 H 0.877 0.007 . 505 55 55 LEU HD2 H 0.580 0.002 . 506 55 55 LEU C C 176.734 0.000 . 507 55 55 LEU CA C 55.646 0.000 . 508 55 55 LEU CB C 37.694 0.005 . 509 55 55 LEU CG C 27.132 0.000 . 510 55 55 LEU CD1 C 24.656 0.000 . 511 55 55 LEU CD2 C 22.268 0.000 . 512 55 55 LEU N N 113.945 0.034 . 513 56 56 CYS H H 7.647 0.001 . 514 56 56 CYS HA H 4.514 0.002 . 515 56 56 CYS HB2 H 3.449 0.002 . 516 56 56 CYS HB3 H 3.202 0.002 . 517 56 56 CYS CA C 56.921 0.000 . 518 56 56 CYS CB C 46.728 0.000 . 519 56 56 CYS N N 112.784 0.025 . 520 57 57 ASN H H 8.907 0.002 . 521 57 57 ASN HA H 4.325 0.004 . 522 57 57 ASN HB2 H 2.675 0.003 . 523 57 57 ASN HB3 H 2.387 0.006 . 524 57 57 ASN HD21 H 7.440 0.002 . 525 57 57 ASN HD22 H 7.630 0.001 . 526 57 57 ASN CA C 54.549 0.000 . 527 57 57 ASN CB C 38.921 0.002 . 528 57 57 ASN N N 125.466 0.031 . 529 57 57 ASN ND2 N 115.294 0.040 . stop_ save_ save_H_exch_rate_list_1 _Saveframe_category H_exchange_rates _Details 'Half life in hours' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _H_exchange_rate_units hr _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_rate_value _H_exchange_rate_min_value _H_exchange_rate_max_value _H_exchange_rate_value_error 1 LEU H 0.057762267 . . . 2 GLN H 0.057762267 . . . 3 CYS H 0.700123178 . . . 4 ASN H 0.057762267 . . . 5 THR H 0.924521353 . . . 6 LEU H 0.057762267 . . . 7 ASP H 0.057762267 . . . 8 GLY H 0.057762267 . . . 9 GLY H 0.057762267 . . . 10 THR H 0.057762267 . . . 11 GLU H 1.128475193 . . . 12 GLU H 0.057762267 . . . 13 CYS H 2.913538081 . . . 14 ILE H 0.057762267 . . . 15 PRO H 0.03465736 . . . 16 GLY H 0.057762267 . . . 17 ILE H 0.057762267 . . . 18 TYR H 0.057762267 . . . 19 ASN H 0.057762267 . . . 20 VAL H 6.591760357 . . . 21 CYS H 6.406511552 . . . 22 VAL H 8.823289352 . . . 23 HIS H 0.3465736 . . . 24 TYR H 0.962994774 . . . 25 LYS H 0.057762267 . . . 26 SER H 0.3465736 . . . 27 GLU H 0.057762267 . . . 28 ASP H 0.057762267 . . . 29 GLU H 0.057762267 . . . 30 GLU H 0.057762267 . . . 31 TYR H 2.244338563 . . . 32 LYS H 0.057762267 . . . 33 SER H 1.369231773 . . . 34 CYS H 0.057762267 . . . 35 GLY H 2.275582025 . . . 36 ILE H 0.057762267 . . . 37 GLN H 0.057762267 . . . 38 GLU H 0.057762267 . . . 39 GLU H 0.057762267 . . . 40 CYS H 0.057762267 . . . 41 GLU H 0.057762267 . . . 42 ASP H 0.057762267 . . . 43 ALA H 0.057762267 . . . 44 GLU H 0.057762267 . . . 45 GLY H 0.057762267 . . . 46 ALA H 0.057762267 . . . 47 THR H 0.057762267 . . . 48 VAL H 0.057762267 . . . 49 LEU H 0.3465736 . . . 50 CYS H 0.057762267 . . . 51 CYS H 1.202920898 . . . 52 PRO H 0.03465736 . . . 53 GLU H 3.436491117 . . . 54 ASP H 0.057762267 . . . 55 LEU H 38.9336359 . . . 56 CYS H 1.083960547 . . . 57 ASN H 1.544389576 . . . stop_ save_