data_4740 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a 8.3 kDa Protein (gene MTH1184) from Methanobacterium thermoautotrophicum ; _BMRB_accession_number 4740 _BMRB_flat_file_name bmr4740.str _Entry_type original _Submission_date 2000-05-18 _Accession_date 2000-05-19 _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 Kozlov G. . . 2 Ekiel I. . . 3 Gehring K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 283 "13C chemical shifts" 127 "15N chemical shifts" 68 "coupling constants" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-01 original author . stop_ _Original_release_date 2002-04-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural proteomics of an archaeon' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11017201 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Christendat D. . . 2 Yee A. . . 3 Dharamsi A. . . 4 Kluger Y. . . 5 Savchenko A. . . 6 Cort J. R. . 7 Booth V. . . 8 Mackereth C. D. . 9 Saridakis V. . . 10 Ekiel I. . . 11 Kozlov G. . . 12 Maxwell K. L. . 13 Wu N. . . 14 Mcintosh L. P. . 15 Gehring K. . . 16 Kennedy M. A. . 17 Davidson A. R. . 18 Pai E. F. . 19 Gerstein M. . . 20 Edwards A. M. . 21 Arrowsmith C. H. . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 7 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 903 _Page_last 909 _Year 2000 _Details . loop_ _Keyword 'BETA+ALPHA COMPLEX STRUCTURE' stop_ save_ ################################## # Molecular system description # ################################## save_system_MTH1184 _Saveframe_category molecular_system _Mol_system_name 'MTH1184 monomer' _Abbreviation_common MTH1184 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '8.3 KDA PROTEIN (GENE MTH1184)' $MTH1184 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MTH1184 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '8.3 KDA PROTEIN (GENE MTH1184)' _Abbreviation_common MTH1184 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; MYIIFRCDCGRALYSREGAK TRKCVCGRTVNVKDRRIFGR ADDFEEASELVRKLQEEKYG SCHFTNPSKRE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 ILE 4 ILE 5 PHE 6 ARG 7 CYS 8 ASP 9 CYS 10 GLY 11 ARG 12 ALA 13 LEU 14 TYR 15 SER 16 ARG 17 GLU 18 GLY 19 ALA 20 LYS 21 THR 22 ARG 23 LYS 24 CYS 25 VAL 26 CYS 27 GLY 28 ARG 29 THR 30 VAL 31 ASN 32 VAL 33 LYS 34 ASP 35 ARG 36 ARG 37 ILE 38 PHE 39 GLY 40 ARG 41 ALA 42 ASP 43 ASP 44 PHE 45 GLU 46 GLU 47 ALA 48 SER 49 GLU 50 LEU 51 VAL 52 ARG 53 LYS 54 LEU 55 GLN 56 GLU 57 GLU 58 LYS 59 TYR 60 GLY 61 SER 62 CYS 63 HIS 64 PHE 65 THR 66 ASN 67 PRO 68 SER 69 LYS 70 ARG 71 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-11 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 1GH9 "Solution Structure Of A 8.3 Kda Protein (Gene Mth1184) From Methanobacterium Thermoautotrophicum" 100.00 71 100.00 100.00 2.49e-43 DBJ BAM70325 "conserved hypothetical protein [Methanothermobacter sp. CaT2]" 100.00 71 98.59 98.59 1.27e-42 GB AAB85673 "unknown [Methanothermobacter thermautotrophicus str. Delta H]" 100.00 71 100.00 100.00 2.49e-43 REF WP_010876808 "hypothetical protein [Methanothermobacter thermautotrophicus]" 100.00 71 100.00 100.00 2.49e-43 REF WP_048175749 "hypothetical protein [Methanothermobacter sp. CaT2]" 100.00 71 98.59 98.59 1.27e-42 SP O27252 "RecName: Full=Protein MTH_1184" 100.00 71 100.00 100.00 2.49e-43 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MTH1184 Bacteria 2166 Archaea . Methanobacterium thermoautotrophicum 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 $MTH1184 'recombinant technology' Bacteria Escherichia coli . PET15B 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MTH1184 . mM 1 2 '[U-13C; U-15N]' 'phosphate buffer' 50 mM . . . NaCl 0.15 M . . . DTT 1 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MTH1184 . mM 1 2 [U-13C] 'phosphate buffer' 50 mM . . . NaCl 0.15 M . . . DTT 1 mM . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MTH1184 . mM 1 2 [U-15N] 'phosphate buffer' 50 mM . . . NaCl 0.15 M . . . DTT 1 mM . . . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MTH1184 . mM 1 2 . 'phosphate buffer' 50 mM . . . NaCl 0.15 M . . . DTT 1 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.1 loop_ _Task COLLECTION stop_ _Details 'BRUKER SPECTROSPIN' save_ save_GIFA _Saveframe_category software _Name GIFA _Version V.4 loop_ _Task PROCESSING stop_ _Details DELSUC save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'DATA ANALYSIS' stop_ _Details BARTELS save_ save_CNS _Saveframe_category software _Name CNS _Version 0.5 loop_ _Task 'STRUCTURE SOLUTION' stop_ _Details BRUNGER save_ save_ARIA _Saveframe_category software _Name ARIA _Version 0.1 loop_ _Task 'STRUCTURE SOLUTION' stop_ _Details NILGES save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-SEPARATED_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED NOESY' _Sample_label . save_ save_3D_15N-SEPARATED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-SEPARATED NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-SEPARATED NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.1 n/a temperature 305 0.1 K 'ionic strength' 0.15 . M 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-SEPARATED NOESY' '3D 15N-SEPARATED NOESY' HNHA '2D NOESY' stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '8.3 KDA PROTEIN (GENE MTH1184)' _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 MET N N 120.1 0.25 1 2 . 1 MET H H 8.15 0.01 1 3 . 1 MET HA H 4.52 0.01 1 4 . 1 MET CB C 33.8 0.20 1 5 . 1 MET HB2 H 1.95 0.01 2 6 . 1 MET HG2 H 2.40 0.01 2 7 . 1 MET HG3 H 2.31 0.01 2 8 . 1 MET CE C 21.8 0.20 1 9 . 2 TYR N N 119.0 0.25 1 10 . 2 TYR H H 8.84 0.01 1 11 . 2 TYR CA C 57.5 0.20 1 12 . 2 TYR HA H 5.27 0.01 1 13 . 2 TYR CB C 42.3 0.20 1 14 . 2 TYR HB2 H 2.68 0.01 2 15 . 2 TYR HB3 H 2.61 0.01 2 16 . 3 ILE N N 116.4 0.25 1 17 . 3 ILE H H 9.15 0.01 1 18 . 3 ILE CA C 59.8 0.20 1 19 . 3 ILE HA H 5.02 0.01 1 20 . 3 ILE CB C 41.7 0.20 1 21 . 3 ILE HB H 1.75 0.01 1 22 . 3 ILE CG2 C 24.3 0.20 2 23 . 3 ILE HG2 H 0.99 0.01 1 24 . 3 ILE CD1 C 18.7 0.20 1 25 . 3 ILE HD1 H 0.79 0.01 1 26 . 4 ILE N N 122.9 0.25 1 27 . 4 ILE H H 8.18 0.01 1 28 . 4 ILE CA C 60.2 0.20 1 29 . 4 ILE HA H 5.08 0.01 1 30 . 4 ILE CB C 39.6 0.20 1 31 . 4 ILE HB H 1.47 0.01 1 32 . 4 ILE CG2 C 25.4 0.20 2 33 . 4 ILE HG2 H 0.71 0.01 1 34 . 4 ILE CD1 C 19.4 0.20 1 35 . 4 ILE HD1 H 0.68 0.01 1 36 . 5 PHE N N 125.5 0.25 1 37 . 5 PHE H H 8.30 0.01 1 38 . 5 PHE CA C 55.5 0.20 1 39 . 5 PHE HA H 5.18 0.01 1 40 . 5 PHE CB C 42.8 0.20 1 41 . 5 PHE HB2 H 3.28 0.01 2 42 . 5 PHE HB3 H 3.13 0.01 2 43 . 5 PHE HD1 H 6.71 0.01 3 44 . 5 PHE HE1 H 6.97 0.01 3 45 . 5 PHE HZ H 6.65 0.01 1 46 . 6 ARG N N 119.7 0.25 1 47 . 6 ARG H H 9.83 0.01 1 48 . 6 ARG CA C 54.9 0.20 1 49 . 6 ARG HA H 5.18 0.01 1 50 . 6 ARG CB C 33.8 0.20 1 51 . 6 ARG HB2 H 1.53 0.01 2 52 . 7 CYS N N 125.2 0.25 1 53 . 7 CYS H H 8.77 0.01 1 54 . 7 CYS CA C 59.0 0.20 1 55 . 7 CYS HA H 4.07 0.01 1 56 . 7 CYS HB2 H 2.98 0.01 2 57 . 8 ASP N N 133.7 0.25 1 58 . 8 ASP H H 8.57 0.01 1 59 . 8 ASP CA C 58.0 0.20 1 60 . 8 ASP HA H 4.48 0.01 1 61 . 8 ASP CB C 40.6 0.20 1 62 . 8 ASP HB2 H 2.80 0.01 2 63 . 8 ASP HB3 H 2.38 0.01 2 64 . 9 CYS N N 121.1 0.25 1 65 . 9 CYS H H 9.03 0.01 1 66 . 9 CYS CA C 59.5 0.20 1 67 . 9 CYS HA H 4.50 0.01 1 68 . 9 CYS HB2 H 2.95 0.01 2 69 . 10 GLY N N 112.4 0.25 1 70 . 10 GLY H H 7.78 0.01 1 71 . 10 GLY CA C 44.7 0.20 1 72 . 10 GLY HA3 H 4.51 0.01 2 73 . 10 GLY HA2 H 3.41 0.01 2 74 . 11 ARG N N 125.0 0.25 1 75 . 11 ARG H H 8.64 0.01 1 76 . 11 ARG CA C 57.3 0.20 1 77 . 11 ARG HA H 4.11 0.01 1 78 . 11 ARG CB C 31.1 0.20 1 79 . 11 ARG HB2 H 1.72 0.01 2 80 . 11 ARG HG2 H 1.53 0.01 2 81 . 12 ALA N N 124.6 0.25 1 82 . 12 ALA H H 8.24 0.01 1 83 . 12 ALA CA C 51.0 0.20 1 84 . 12 ALA HA H 4.61 0.01 1 85 . 12 ALA CB C 25.7 0.20 1 86 . 12 ALA HB H 1.19 0.01 1 87 . 13 LEU N N 123.2 0.25 1 88 . 13 LEU H H 8.78 0.01 1 89 . 13 LEU CA C 53.2 0.20 1 90 . 13 LEU HA H 4.39 0.01 1 91 . 13 LEU CB C 46.3 0.20 1 92 . 13 LEU HB2 H 0.81 0.01 2 93 . 13 LEU HB3 H 0.66 0.01 2 94 . 13 LEU HG H 1.32 0.01 1 95 . 13 LEU HD1 H 0.81 0.01 2 96 . 14 TYR N N 112.6 0.25 1 97 . 14 TYR H H 6.95 0.01 1 98 . 14 TYR CA C 54.3 0.20 1 99 . 14 TYR HA H 5.79 0.01 1 100 . 14 TYR CB C 40.9 0.20 1 101 . 14 TYR HB2 H 3.02 0.01 2 102 . 14 TYR HB3 H 2.57 0.01 2 103 . 15 SER N N 114.3 0.25 1 104 . 15 SER H H 9.06 0.01 1 105 . 15 SER CA C 57.5 0.20 1 106 . 15 SER HA H 4.77 0.01 1 107 . 15 SER CB C 61.9 0.20 1 108 . 15 SER HB2 H 3.99 0.01 2 109 . 15 SER HB3 H 3.71 0.01 2 110 . 16 ARG N N 124.8 0.25 1 111 . 16 ARG H H 9.01 0.01 1 112 . 16 ARG CA C 56.2 0.20 1 113 . 16 ARG HA H 4.41 0.01 1 114 . 16 ARG HB2 H 1.76 0.01 2 115 . 16 ARG HB3 H 1.65 0.01 2 116 . 16 ARG HG2 H 1.41 0.01 2 117 . 17 GLU N N 126.4 0.25 1 118 . 17 GLU H H 8.50 0.01 1 119 . 17 GLU CA C 58.7 0.20 1 120 . 17 GLU HA H 3.93 0.01 1 121 . 17 GLU HB2 H 1.91 0.01 2 122 . 17 GLU HB3 H 1.83 0.01 2 123 . 17 GLU HG2 H 2.16 0.01 2 124 . 18 GLY N N 114.0 0.25 1 125 . 18 GLY H H 8.66 0.01 1 126 . 18 GLY CA C 44.7 0.20 1 127 . 18 GLY HA3 H 4.14 0.01 2 128 . 18 GLY HA2 H 3.67 0.01 2 129 . 19 ALA N N 124.3 0.25 1 130 . 19 ALA H H 7.39 0.01 1 131 . 19 ALA CA C 52.3 0.20 1 132 . 19 ALA HA H 4.30 0.01 1 133 . 19 ALA CB C 24.1 0.20 1 134 . 19 ALA HB H 1.49 0.01 1 135 . 20 LYS N N 120.6 0.25 1 136 . 20 LYS H H 8.65 0.01 1 137 . 20 LYS CA C 57.9 0.20 1 138 . 20 LYS HA H 4.28 0.01 1 139 . 20 LYS HB2 H 1.90 0.01 2 140 . 20 LYS HG2 H 1.54 0.01 2 141 . 20 LYS HD2 H 1.41 0.01 2 142 . 21 THR N N 109.4 0.25 1 143 . 21 THR H H 7.65 0.01 1 144 . 21 THR CA C 58.9 0.20 1 145 . 21 THR HA H 5.44 0.01 1 146 . 21 THR CB C 67.9 0.20 1 147 . 21 THR HB H 3.90 0.01 1 148 . 21 THR CG2 C 26.5 0.20 1 149 . 21 THR HG2 H 1.04 0.01 1 150 . 22 ARG N N 120.4 0.25 1 151 . 22 ARG H H 8.34 0.01 1 152 . 22 ARG CA C 54.3 0.20 1 153 . 22 ARG HA H 4.56 0.01 1 154 . 22 ARG CB C 34.3 0.20 1 155 . 22 ARG HB2 H 1.74 0.01 2 156 . 23 LYS N N 128.7 0.25 1 157 . 23 LYS H H 8.77 0.01 1 158 . 23 LYS CA C 55.7 0.20 1 159 . 23 LYS HA H 4.88 0.01 1 160 . 23 LYS HB2 H 1.77 0.01 2 161 . 23 LYS HB3 H 1.65 0.01 2 162 . 23 LYS HG2 H 1.32 0.01 2 163 . 24 CYS N N 129.2 0.25 1 164 . 24 CYS H H 8.75 0.01 1 165 . 24 CYS CA C 58.3 0.20 1 166 . 24 CYS HA H 4.39 0.01 1 167 . 24 CYS CB C 33.4 0.20 1 168 . 24 CYS HB2 H 3.04 0.01 2 169 . 24 CYS HB3 H 2.84 0.01 2 170 . 25 VAL N N 130.2 0.25 1 171 . 25 VAL H H 7.97 0.01 1 172 . 25 VAL CA C 59.7 0.20 1 173 . 25 VAL HA H 3.99 0.01 1 174 . 25 VAL CB C 31.5 0.20 1 175 . 25 VAL HB H 2.15 0.01 1 176 . 25 VAL CG1 C 26.3 0.20 1 177 . 25 VAL HG1 H 0.96 0.01 2 178 . 25 VAL CG2 C 25.2 0.20 1 179 . 26 CYS N N 124.5 0.25 1 180 . 26 CYS H H 9.05 0.01 1 181 . 26 CYS CA C 59.7 0.20 1 182 . 26 CYS HA H 4.45 0.01 1 183 . 26 CYS CB C 30.3 0.20 1 184 . 26 CYS HB2 H 3.25 0.01 2 185 . 26 CYS HB3 H 2.93 0.01 2 186 . 27 GLY N N 112.2 0.25 1 187 . 27 GLY H H 7.95 0.01 1 188 . 27 GLY CA C 44.6 0.20 1 189 . 27 GLY HA3 H 4.56 0.01 2 190 . 27 GLY HA2 H 3.56 0.01 2 191 . 28 ARG N N 125.3 0.25 1 192 . 28 ARG H H 8.66 0.01 1 193 . 28 ARG HA H 4.23 0.01 1 194 . 28 ARG HB2 H 1.53 0.01 2 195 . 28 ARG HB3 H 1.48 0.01 2 196 . 28 ARG HG2 H 1.73 0.01 2 197 . 29 THR N N 118.9 0.25 1 198 . 29 THR H H 8.43 0.01 1 199 . 29 THR CA C 63.4 0.20 1 200 . 29 THR HA H 4.45 0.01 1 201 . 29 THR CB C 63.6 0.20 1 202 . 29 THR HB H 3.96 0.01 1 203 . 29 THR HG2 H 1.01 0.01 1 204 . 30 VAL N N 127.6 0.25 1 205 . 30 VAL H H 8.91 0.01 1 206 . 30 VAL CA C 61.1 0.20 1 207 . 30 VAL HA H 4.04 0.01 1 208 . 30 VAL CB C 33.0 0.20 1 209 . 30 VAL HB H 2.06 0.01 1 210 . 30 VAL CG1 C 26.2 0.20 1 211 . 30 VAL HG1 H 0.97 0.01 2 212 . 30 VAL CG2 C 26.9 0.20 1 213 . 30 VAL HG2 H 0.79 0.01 2 214 . 31 ASN N N 125.5 0.25 1 215 . 31 ASN H H 8.73 0.01 1 216 . 31 ASN CA C 52.1 0.20 1 217 . 31 ASN HA H 4.85 0.01 1 218 . 31 ASN CB C 37.8 0.20 1 219 . 31 ASN HB2 H 2.77 0.01 2 220 . 31 ASN HB3 H 2.73 0.01 2 221 . 32 VAL N N 126.0 0.25 1 222 . 32 VAL H H 7.65 0.01 1 223 . 32 VAL CA C 60.5 0.20 1 224 . 32 VAL HA H 2.71 0.01 1 225 . 32 VAL HB H 1.58 0.01 1 226 . 32 VAL CG1 C 26.7 0.20 1 227 . 32 VAL HG1 H 0.42 0.01 2 228 . 32 VAL CG2 C 26.3 0.20 1 229 . 32 VAL HG2 H 0.36 0.01 2 230 . 33 LYS N N 118.5 0.25 1 231 . 33 LYS H H 8.11 0.01 1 232 . 33 LYS CA C 58.1 0.20 1 233 . 33 LYS HA H 3.95 0.01 1 234 . 33 LYS CB C 31.9 0.20 1 235 . 33 LYS HB2 H 1.78 0.01 2 236 . 33 LYS HB3 H 1.69 0.01 2 237 . 33 LYS HG2 H 1.36 0.01 2 238 . 34 ASP N N 118.0 0.25 1 239 . 34 ASP H H 7.58 0.01 1 240 . 34 ASP CA C 54.1 0.20 1 241 . 34 ASP HA H 4.60 0.01 1 242 . 34 ASP CB C 40.7 0.20 1 243 . 34 ASP HB2 H 2.71 0.01 2 244 . 35 ARG N N 119.2 0.25 1 245 . 35 ARG H H 7.28 0.01 1 246 . 35 ARG CA C 54.3 0.20 1 247 . 35 ARG HA H 4.33 0.01 1 248 . 35 ARG HB2 H 1.53 0.01 2 249 . 35 ARG HG2 H 1.78 0.01 2 250 . 36 ARG N N 123.8 0.25 1 251 . 36 ARG H H 8.24 0.01 1 252 . 36 ARG CA C 56.2 0.20 1 253 . 36 ARG HA H 4.10 0.01 1 254 . 36 ARG HB2 H 1.67 0.01 2 255 . 36 ARG HG2 H 1.54 0.01 2 256 . 37 ILE N N 127.3 0.25 1 257 . 37 ILE H H 8.49 0.01 1 258 . 37 ILE CA C 60.7 0.20 1 259 . 37 ILE HA H 4.35 0.01 1 260 . 37 ILE CB C 37.4 0.20 1 261 . 37 ILE HB H 1.91 0.01 1 262 . 37 ILE CG2 C 23.3 0.20 2 263 . 37 ILE HG2 H 1.03 0.01 1 264 . 37 ILE HG12 H 1.55 0.01 2 265 . 37 ILE HG13 H 1.26 0.01 2 266 . 37 ILE CD1 C 17.2 0.20 1 267 . 37 ILE HD1 H 0.77 0.01 1 268 . 38 PHE N N 128.1 0.25 1 269 . 38 PHE H H 9.12 0.01 1 270 . 38 PHE CA C 59.0 0.20 1 271 . 38 PHE HA H 4.56 0.01 1 272 . 38 PHE HB2 H 3.07 0.01 2 273 . 38 PHE HB3 H 2.66 0.01 2 274 . 38 PHE HD1 H 7.19 0.01 3 275 . 38 PHE HE1 H 7.38 0.01 3 276 . 38 PHE HZ H 7.24 0.01 1 277 . 39 GLY N N 107.0 0.25 1 278 . 39 GLY H H 7.65 0.01 1 279 . 39 GLY CA C 45.1 0.20 1 280 . 39 GLY HA3 H 4.25 0.01 2 281 . 39 GLY HA2 H 3.78 0.01 2 282 . 40 ARG N N 119.4 0.25 1 283 . 40 ARG H H 8.21 0.01 1 284 . 40 ARG CA C 54.6 0.20 1 285 . 40 ARG HA H 5.23 0.01 1 286 . 40 ARG CB C 34.1 0.20 1 287 . 40 ARG HB2 H 1.68 0.01 2 288 . 40 ARG HB3 H 1.46 0.01 2 289 . 40 ARG HG2 H 1.56 0.01 2 290 . 41 ALA N N 122.5 0.25 1 291 . 41 ALA H H 8.73 0.01 1 292 . 41 ALA CA C 50.4 0.20 1 293 . 41 ALA HA H 4.72 0.01 1 294 . 41 ALA CB C 28.4 0.20 1 295 . 41 ALA HB H 1.26 0.01 1 296 . 42 ASP N N 121.3 0.25 1 297 . 42 ASP H H 8.99 0.01 1 298 . 42 ASP CA C 55.4 0.20 1 299 . 42 ASP HA H 5.01 0.01 1 300 . 42 ASP CB C 42.1 0.20 1 301 . 42 ASP HB2 H 2.80 0.01 2 302 . 42 ASP HB3 H 2.68 0.01 2 303 . 43 ASP N N 114.8 0.25 1 304 . 43 ASP H H 7.40 0.01 1 305 . 43 ASP CA C 52.7 0.20 1 306 . 43 ASP HA H 4.97 0.01 1 307 . 43 ASP CB C 43.4 0.20 1 308 . 43 ASP HB2 H 2.85 0.01 2 309 . 44 PHE N N 122.5 0.25 1 310 . 44 PHE H H 8.81 0.01 1 311 . 44 PHE CA C 60.6 0.20 1 312 . 44 PHE HA H 3.19 0.01 1 313 . 44 PHE HB2 H 2.74 0.01 2 314 . 45 GLU N N 123.6 0.25 1 315 . 45 GLU H H 8.38 0.01 1 316 . 45 GLU CA C 59.8 0.20 1 317 . 45 GLU HA H 3.61 0.01 1 318 . 45 GLU HB2 H 1.98 0.01 2 319 . 45 GLU HB3 H 1.88 0.01 2 320 . 45 GLU HG2 H 2.17 0.01 2 321 . 46 GLU N N 122.4 0.25 1 322 . 46 GLU H H 8.37 0.01 1 323 . 46 GLU CA C 59.0 0.20 1 324 . 46 GLU HA H 3.93 0.01 1 325 . 46 GLU HB2 H 2.04 0.01 2 326 . 46 GLU HB3 H 1.89 0.01 2 327 . 46 GLU HG2 H 2.37 0.01 2 328 . 46 GLU HG3 H 2.17 0.01 2 329 . 47 ALA N N 122.4 0.25 1 330 . 47 ALA H H 7.81 0.01 1 331 . 47 ALA CA C 55.1 0.20 1 332 . 47 ALA HA H 3.47 0.01 1 333 . 47 ALA CB C 22.0 0.20 1 334 . 47 ALA HB H 0.54 0.01 1 335 . 48 SER N N 112.9 0.25 1 336 . 48 SER H H 7.78 0.01 1 337 . 48 SER CA C 61.4 0.20 1 338 . 48 SER HA H 3.56 0.01 1 339 . 48 SER CB C 62.2 0.20 1 340 . 48 SER HB2 H 3.40 0.01 2 341 . 49 GLU N N 124.1 0.25 1 342 . 49 GLU H H 7.51 0.01 1 343 . 49 GLU CA C 58.7 0.20 1 344 . 49 GLU HA H 4.09 0.01 1 345 . 49 GLU HB2 H 2.03 0.01 2 346 . 49 GLU HB3 H 1.95 0.01 2 347 . 49 GLU HG2 H 2.21 0.01 2 348 . 50 LEU N N 122.0 0.25 1 349 . 50 LEU H H 7.86 0.01 1 350 . 50 LEU CA C 58.1 0.20 1 351 . 50 LEU HA H 4.02 0.01 1 352 . 50 LEU CB C 41.6 0.20 1 353 . 50 LEU HB2 H 1.79 0.01 2 354 . 50 LEU HB3 H 1.36 0.01 2 355 . 50 LEU CD1 C 30.1 0.20 2 356 . 50 LEU HD1 H 0.81 0.01 2 357 . 50 LEU CD2 C 28.4 0.20 2 358 . 51 VAL N N 119.4 0.25 1 359 . 51 VAL H H 7.98 0.01 1 360 . 51 VAL CA C 61.9 0.20 1 361 . 51 VAL HA H 3.29 0.01 1 362 . 51 VAL CB C 32.0 0.20 1 363 . 51 VAL HB H 2.03 0.01 1 364 . 51 VAL CG1 C 29.0 0.20 1 365 . 51 VAL HG1 H 0.89 0.01 2 366 . 51 VAL HG2 H 0.79 0.01 2 367 . 52 ARG N N 120.4 0.25 1 368 . 52 ARG H H 7.53 0.01 1 369 . 52 ARG CA C 59.8 0.20 1 370 . 52 ARG HA H 3.90 0.01 1 371 . 52 ARG HB2 H 1.86 0.01 2 372 . 52 ARG HG2 H 1.46 0.01 2 373 . 53 LYS N N 119.7 0.25 1 374 . 53 LYS H H 7.95 0.01 1 375 . 53 LYS CA C 59.4 0.20 1 376 . 53 LYS HA H 3.92 0.01 1 377 . 53 LYS HB2 H 1.87 0.01 2 378 . 54 LEU N N 121.1 0.25 1 379 . 54 LEU H H 7.97 0.01 1 380 . 54 LEU CA C 56.8 0.20 1 381 . 54 LEU HA H 3.92 0.01 1 382 . 54 LEU CB C 41.4 0.20 1 383 . 54 LEU HB2 H 1.45 0.01 2 384 . 54 LEU HB3 H 1.31 0.01 2 385 . 54 LEU HG H 1.18 0.01 1 386 . 54 LEU CD1 C 28.7 0.20 2 387 . 54 LEU HD1 H 0.52 0.01 2 388 . 54 LEU CD2 C 29.8 0.20 2 389 . 54 LEU HD2 H 0.46 0.01 2 390 . 55 GLN N N 119.7 0.25 1 391 . 55 GLN H H 8.09 0.01 1 392 . 55 GLN CA C 57.3 0.20 1 393 . 55 GLN HA H 4.14 0.01 1 394 . 55 GLN CB C 29.6 0.20 1 395 . 55 GLN HB2 H 2.24 0.01 2 396 . 55 GLN HB3 H 2.12 0.01 2 397 . 55 GLN CG C 34.1 0.20 1 398 . 55 GLN HG2 H 2.45 0.01 2 399 . 55 GLN HE21 H 6.69 0.01 1 400 . 55 GLN HE22 H 7.44 0.01 1 401 . 56 GLU N N 119.2 0.25 1 402 . 56 GLU H H 7.84 0.01 1 403 . 56 GLU CA C 57.5 0.20 1 404 . 56 GLU HA H 4.13 0.01 1 405 . 56 GLU HB2 H 2.09 0.01 2 406 . 56 GLU HB3 H 2.01 0.01 2 407 . 56 GLU HG2 H 2.24 0.01 2 408 . 57 GLU N N 121.3 0.25 1 409 . 57 GLU H H 7.80 0.01 1 410 . 57 GLU CA C 57.3 0.20 1 411 . 57 GLU HA H 4.12 0.01 1 412 . 57 GLU HB2 H 1.98 0.01 2 413 . 57 GLU HG2 H 2.32 0.01 2 414 . 58 LYS N N 121.5 0.25 1 415 . 58 LYS H H 7.96 0.01 1 416 . 58 LYS CA C 56.5 0.20 1 417 . 58 LYS HA H 4.13 0.01 1 418 . 58 LYS CB C 32.5 0.20 1 419 . 58 LYS HB2 H 1.60 0.01 2 420 . 59 TYR N N 120.8 0.25 1 421 . 59 TYR H H 8.07 0.01 1 422 . 59 TYR CA C 58.1 0.20 1 423 . 59 TYR HA H 4.52 0.01 1 424 . 59 TYR CB C 38.7 0.20 1 425 . 59 TYR HB2 H 3.05 0.01 2 426 . 59 TYR HB3 H 2.87 0.01 2 427 . 60 GLY N N 111.5 0.25 1 428 . 60 GLY H H 8.17 0.01 1 429 . 60 GLY CA C 45.5 0.20 1 430 . 60 GLY HA3 H 4.25 0.01 2 431 . 60 GLY HA2 H 3.89 0.01 2 432 . 61 SER N N 116.3 0.25 1 433 . 61 SER H H 8.07 0.01 1 434 . 61 SER CA C 62.8 0.20 1 435 . 61 SER HA H 4.38 0.01 1 436 . 61 SER HB2 H 3.94 0.01 2 437 . 64 PHE N N 122.2 0.25 1 438 . 64 PHE H H 8.07 0.01 1 439 . 64 PHE CA C 57.0 0.20 1 440 . 64 PHE HA H 4.63 0.01 1 441 . 64 PHE HB2 H 3.15 0.01 2 442 . 64 PHE HB3 H 2.92 0.01 2 443 . 65 THR N N 116.8 0.25 1 444 . 65 THR H H 7.97 0.01 1 445 . 65 THR CA C 61.4 0.20 1 446 . 65 THR HA H 4.28 0.01 1 447 . 65 THR CB C 64.8 0.20 1 448 . 65 THR HB H 4.08 0.01 1 449 . 65 THR CG2 C 26.5 0.20 1 450 . 65 THR HG2 H 1.09 0.01 1 451 . 66 ASN N N 123.1 0.25 1 452 . 66 ASN H H 8.36 0.01 1 453 . 66 ASN CA C 51.0 0.20 1 454 . 66 ASN HA H 4.88 0.01 1 455 . 66 ASN CB C 38.7 0.20 1 456 . 66 ASN HB2 H 2.80 0.01 2 457 . 66 ASN HB3 H 2.62 0.01 2 458 . 67 PRO CB C 32.1 0.20 1 459 . 68 SER N N 116.6 0.25 1 460 . 68 SER H H 8.24 0.01 1 461 . 68 SER CA C 58.4 0.20 1 462 . 68 SER HA H 4.39 0.01 1 463 . 68 SER HB2 H 3.83 0.01 2 464 . 69 LYS N N 124.1 0.25 1 465 . 69 LYS H H 8.08 0.01 1 466 . 69 LYS CA C 56.0 0.20 1 467 . 69 LYS HA H 4.29 0.01 1 468 . 69 LYS CB C 33.0 0.20 1 469 . 69 LYS HB2 H 1.79 0.01 2 470 . 69 LYS HG2 H 1.69 0.01 2 471 . 70 ARG N N 124.3 0.25 1 472 . 70 ARG H H 8.28 0.01 1 473 . 70 ARG CA C 56.1 0.20 1 474 . 70 ARG HA H 4.28 0.01 1 475 . 71 GLU N N 128.3 0.25 1 476 . 71 GLU H H 7.91 0.01 1 477 . 71 GLU CA C 57.8 0.20 1 478 . 71 GLU HA H 4.04 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name '8.3 KDA PROTEIN (GENE MTH1184)' _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 2 TYR H 2 TYR HA 9.6 . . 0.5 2 3JHNHA 3 ILE H 3 ILE HA 9.3 . . 0.5 3 3JHNHA 4 ILE H 4 ILE HA 9.9 . . 0.5 4 3JHNHA 5 PHE H 5 PHE HA 8.0 . . 0.5 5 3JHNHA 6 ARG H 6 ARG HA 9.0 . . 0.5 6 3JHNHA 7 CYS H 7 CYS HA 6.5 . . 0.5 7 3JHNHA 8 ASP H 8 ASP HA 5.6 . . 0.5 8 3JHNHA 9 CYS H 9 CYS HA 5.6 . . 0.5 9 3JHNHA 11 ARG H 11 ARG HA 6.1 . . 0.5 10 3JHNHA 12 ALA H 12 ALA HA 7.5 . . 0.5 11 3JHNHA 13 LEU H 13 LEU HA 9.1 . . 0.5 12 3JHNHA 14 TYR H 14 TYR HA 9.4 . . 0.5 13 3JHNHA 15 SER H 15 SER HA 7.6 . . 0.5 14 3JHNHA 16 ARG H 16 ARG HA 6.0 . . 0.5 15 3JHNHA 17 GLU H 17 GLU HA 3.3 . . 0.5 16 3JHNHA 19 ALA H 19 ALA HA 5.9 . . 0.5 17 3JHNHA 20 LYS H 20 LYS HA 7.9 . . 0.5 18 3JHNHA 21 THR H 21 THR HA 8.8 . . 0.5 19 3JHNHA 22 ARG H 22 ARG HA 8.2 . . 0.5 20 3JHNHA 23 LYS H 23 LYS HA 8.1 . . 0.5 21 3JHNHA 24 CYS H 24 CYS HA 9.2 . . 0.5 22 3JHNHA 25 VAL H 25 VAL HA 5.4 . . 0.5 23 3JHNHA 26 CYS H 26 CYS HA 5.3 . . 0.5 24 3JHNHA 28 ARG H 28 ARG HA 4.8 . . 0.5 25 3JHNHA 29 THR H 29 THR HA 9.1 . . 0.5 26 3JHNHA 30 VAL H 30 VAL HA 8.9 . . 0.5 27 3JHNHA 31 ASN H 31 ASN HA 7.9 . . 0.5 28 3JHNHA 32 VAL H 32 VAL HA 4.2 . . 0.5 29 3JHNHA 33 LYS H 33 LYS HA 3.9 . . 0.5 30 3JHNHA 34 ASP H 34 ASP HA 8.7 . . 0.5 31 3JHNHA 35 ARG H 35 ARG HA 7.4 . . 0.5 32 3JHNHA 36 ARG H 36 ARG HA 5.9 . . 0.5 33 3JHNHA 37 ILE H 37 ILE HA 7.8 . . 0.5 34 3JHNHA 38 PHE H 38 PHE HA 8.6 . . 0.5 35 3JHNHA 40 ARG H 40 ARG HA 8.4 . . 0.5 36 3JHNHA 41 ALA H 41 ALA HA 8.6 . . 0.5 37 3JHNHA 42 ASP H 42 ASP HA 7.2 . . 0.5 38 3JHNHA 43 ASP H 43 ASP HA 7.2 . . 0.5 39 3JHNHA 44 PHE H 44 PHE HA 3.5 . . 0.5 40 3JHNHA 45 GLU H 45 GLU HA 5.0 . . 0.5 41 3JHNHA 46 GLU H 46 GLU HA 5.3 . . 0.5 42 3JHNHA 47 ALA H 47 ALA HA 3.8 . . 0.5 43 3JHNHA 48 SER H 48 SER HA 4.0 . . 0.5 44 3JHNHA 49 GLU H 49 GLU HA 5.5 . . 0.5 45 3JHNHA 50 LEU H 50 LEU HA 5.2 . . 0.5 46 3JHNHA 51 VAL H 51 VAL HA 5.0 . . 0.5 47 3JHNHA 52 ARG H 52 ARG HA 4.7 . . 0.5 48 3JHNHA 53 LYS H 53 LYS HA 5.1 . . 0.5 49 3JHNHA 54 LEU H 54 LEU HA 4.7 . . 0.5 50 3JHNHA 55 GLN H 55 GLN HA 5.2 . . 0.5 51 3JHNHA 56 GLU H 56 GLU HA 6.4 . . 0.5 52 3JHNHA 57 GLU H 57 GLU HA 6.4 . . 0.5 53 3JHNHA 58 LYS H 58 LYS HA 6.8 . . 0.5 54 3JHNHA 59 TYR H 59 TYR HA 8.1 . . 0.5 55 3JHNHA 61 SER H 61 SER HA 8.0 . . 0.5 56 3JHNHA 65 THR H 65 THR HA 8.9 . . 0.5 57 3JHNHA 68 SER H 68 SER HA 7.2 . . 0.5 58 3JHNHA 69 LYS H 69 LYS HA 8.0 . . 0.5 59 3JHNHA 70 ARG H 70 ARG HA 7.2 . . 0.5 60 3JHNHA 71 GLU H 71 GLU HA 8.2 . . 0.5 stop_ save_