data_7094 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for the Acylphosphatase from Eschaerichia Coli ; _BMRB_accession_number 7094 _BMRB_flat_file_name bmr7094.str _Entry_type original _Submission_date 2006-05-03 _Accession_date 2006-05-03 _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 Pagano Katiuscia . . 2 Corazza Alessandra . . 3 Viglino Paolo . . 4 Esposito Gennaro . . 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" 406 "15N chemical shifts" 100 "coupling constants" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-26 update author 'update the entry citation' 2006-10-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of the acylphosphatase from Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17021943 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pagano K. . . 2 Ramazzotti M. . . 3 Viglino P. . . 4 Esposito G. . . 5 Degl'innocenti D. . . 6 Taddei N. . . 7 Corazza A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 199 _Page_last 204 _Year 2006 _Details . loop_ _Keyword 'protein structure' 'sulfolobus solfataricus acylphosphatase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name EColi _Enzyme_commission_number 3.6.1.7 loop_ _Mol_system_component_name _Mol_label EColi $EColi_AcP stop_ _System_molecular_weight 10581 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_EColi_AcP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Eschaerichia Coli Acylphosphatase' _Molecular_mass 10581 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Catalyzes the hydrolysis of acylphosphates' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MSKVCIIAWVYGRVQGVGFR YTTQYEAKRLGLTGYAKNLD DGSVEVVACGEEGQVEKLMQ WLKSGGPRSARVERVLSEPH HPSGELTDFRIR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 LYS 4 VAL 5 CYS 6 ILE 7 ILE 8 ALA 9 TRP 10 VAL 11 TYR 12 GLY 13 ARG 14 VAL 15 GLN 16 GLY 17 VAL 18 GLY 19 PHE 20 ARG 21 TYR 22 THR 23 THR 24 GLN 25 TYR 26 GLU 27 ALA 28 LYS 29 ARG 30 LEU 31 GLY 32 LEU 33 THR 34 GLY 35 TYR 36 ALA 37 LYS 38 ASN 39 LEU 40 ASP 41 ASP 42 GLY 43 SER 44 VAL 45 GLU 46 VAL 47 VAL 48 ALA 49 CYS 50 GLY 51 GLU 52 GLU 53 GLY 54 GLN 55 VAL 56 GLU 57 LYS 58 LEU 59 MET 60 GLN 61 TRP 62 LEU 63 LYS 64 SER 65 GLY 66 GLY 67 PRO 68 ARG 69 SER 70 ALA 71 ARG 72 VAL 73 GLU 74 ARG 75 VAL 76 LEU 77 SER 78 GLU 79 PRO 80 HIS 81 HIS 82 PRO 83 SER 84 GLY 85 GLU 86 LEU 87 THR 88 ASP 89 PHE 90 ARG 91 ILE 92 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2GV1 "Nmr Solution Structure Of The Acylphosphatase From Eschaerichia Coli" 100.00 92 100.00 100.00 2.46e-60 DBJ BAA35733 "predicted acylphosphatase [Escherichia coli str. K-12 substr. W3110]" 100.00 92 100.00 100.00 2.46e-60 DBJ BAB34475 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 100.00 92 100.00 100.00 2.46e-60 DBJ BAI24411 "predicted acylphosphatase [Escherichia coli O26:H11 str. 11368]" 100.00 92 98.91 98.91 3.41e-59 DBJ BAI29861 "predicted acylphosphatase [Escherichia coli O103:H2 str. 12009]" 100.00 92 98.91 100.00 1.50e-59 DBJ BAI34990 "predicted acylphosphatase [Escherichia coli O111:H- str. 11128]" 100.00 92 98.91 98.91 3.41e-59 EMBL CAQ31496 "acylphosphatase [Escherichia coli BL21(DE3)]" 100.00 92 100.00 100.00 2.46e-60 EMBL CAQ88634 "acylphosphatase [Escherichia fergusonii ATCC 35469]" 100.00 163 100.00 100.00 4.10e-60 EMBL CAQ97873 "acylphosphatase [Escherichia coli IAI1]" 100.00 163 100.00 100.00 3.09e-60 EMBL CAR12367 "acylphosphatase [Escherichia coli UMN026]" 98.91 163 97.80 98.90 3.66e-58 EMBL CAR18304 "acylphosphatase [Escherichia coli IAI39]" 100.00 163 98.91 100.00 1.06e-59 GB AAC74054 "weak acylphosphatase [Escherichia coli str. K-12 substr. MG1655]" 100.00 92 100.00 100.00 2.46e-60 GB AAG55454 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 92 100.00 100.00 2.46e-60 GB AAN42598 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 92 97.83 100.00 4.94e-60 GB AAN79574 "Putative acylphosphatase [Escherichia coli CFT073]" 100.00 132 97.83 100.00 1.34e-59 GB AAP16484 "hypothetical protein S1036 [Shigella flexneri 2a str. 2457T]" 100.00 92 97.83 100.00 4.94e-60 REF NP_286843 "acylphosphatase [Escherichia coli O157:H7 str. EDL933]" 100.00 92 100.00 100.00 2.46e-60 REF NP_309079 "acylphosphatase [Escherichia coli O157:H7 str. Sakai]" 100.00 92 100.00 100.00 2.46e-60 REF NP_415488 "weak acylphosphatase [Escherichia coli str. K-12 substr. MG1655]" 100.00 92 100.00 100.00 2.46e-60 REF NP_706891 "acylphosphatase [Shigella flexneri 2a str. 301]" 100.00 92 97.83 100.00 4.94e-60 REF NP_753031 "acylphosphatase [Escherichia coli CFT073]" 100.00 132 97.83 100.00 1.34e-59 SP P0AB65 "RecName: Full=Acylphosphatase; AltName: Full=Acylphosphate phosphohydrolase [Escherichia coli K-12]" 100.00 92 100.00 100.00 2.46e-60 SP P0AB66 "RecName: Full=Acylphosphatase; AltName: Full=Acylphosphate phosphohydrolase [Escherichia coli O157:H7]" 100.00 92 100.00 100.00 2.46e-60 SP Q31YN1 "RecName: Full=Acylphosphatase; AltName: Full=Acylphosphate phosphohydrolase [Shigella boydii Sb227]" 100.00 92 97.83 100.00 4.94e-60 SP Q83LL9 "RecName: Full=Acylphosphatase; AltName: Full=Acylphosphate phosphohydrolase [Shigella flexneri]" 100.00 92 97.83 100.00 4.94e-60 SP Q8FJ70 "RecName: Full=Acylphosphatase; AltName: Full=Acylphosphate phosphohydrolase [Escherichia coli CFT073]" 100.00 92 97.83 100.00 1.70e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EColi_AcP 'Eschaerichia Coli' 562 Eubacteria . Eschaerichia coli 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 $EColi_AcP 'recombinant technology' . . . . . 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 $EColi_AcP 0.5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EColi_AcP 0.5 mM '[U-95% 15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500.1323 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H TOCSY' _Sample_label . save_ save_2D_1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H NOESY' _Sample_label . save_ save_2D_1H_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H DQF-COSY' _Sample_label . save_ save_2D_1H_15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H 15N HSQC' _Sample_label . save_ save_3D_1H_15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H 15N NOESY-HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.95 0.01 pH temperature 310 0.01 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 dioxane H 1 'methyl protons' ppm 3.75 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name EColi _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 MET H H 8.419 0.01 1 2 1 1 MET HA H 4.551 0.01 1 3 1 1 MET HB2 H 2.116 0.01 2 4 1 1 MET HB3 H 2.006 0.01 2 5 1 1 MET HG2 H 2.588 0.01 2 6 1 1 MET HG3 H 2.524 0.01 2 7 1 1 MET N N 121.97 0.26 1 8 2 2 SER H H 8.48 0.01 1 9 2 2 SER HA H 4.494 0.01 1 10 2 2 SER N N 118.36 0.26 1 11 3 3 LYS H H 8.179 0.01 1 12 3 3 LYS HA H 4.481 0.01 1 13 3 3 LYS N N 123.35 0.26 1 14 4 4 VAL H H 8.852 0.01 1 15 4 4 VAL HA H 4.636 0.01 1 16 4 4 VAL HB H 2.245 0.01 1 17 4 4 VAL HG1 H 0.939 0.01 2 18 4 4 VAL HG2 H 0.886 0.01 2 19 4 4 VAL N N 119.3 0.26 1 20 6 6 ILE H H 9.116 0.01 1 21 6 6 ILE HA H 4.721 0.01 1 22 6 6 ILE HB H 1.596 0.01 1 23 6 6 ILE HG12 H 1.049 0.01 2 24 6 6 ILE HG13 H 1.38 0.01 2 25 6 6 ILE HG2 H 0.785 0.01 1 26 6 6 ILE N N 121.34 0.26 1 27 7 7 ILE H H 8.617 0.01 1 28 7 7 ILE HA H 4.87 0.01 1 29 7 7 ILE HB H 0.66 0.01 1 30 7 7 ILE HG2 H 0.605 0.01 1 31 7 7 ILE HD1 H -0.599 0.01 1 32 7 7 ILE N N 122.96 0.26 1 33 8 8 ALA H H 9.013 0.01 1 34 8 8 ALA HA H 5.12 0.01 1 35 8 8 ALA HB H 0.88 0.01 1 36 8 8 ALA N N 127.99 0.26 1 37 9 9 TRP H H 9.129 0.01 1 38 9 9 TRP HA H 5.311 0.01 1 39 9 9 TRP HB2 H 3.151 0.01 2 40 9 9 TRP HB3 H 2.649 0.01 2 41 9 9 TRP HD1 H 6.926 0.01 1 42 9 9 TRP HE1 H 11.098 0.01 1 43 9 9 TRP HE3 H 7.476 0.01 1 44 9 9 TRP HZ2 H 7.288 0.01 1 45 9 9 TRP HZ3 H 6.772 0.01 1 46 9 9 TRP HH2 H 6.99 0.01 1 47 9 9 TRP N N 120.08 0.26 1 48 9 9 TRP NE1 N 130.56 0.26 1 49 10 10 VAL H H 8.987 0.01 1 50 10 10 VAL HA H 4.478 0.01 1 51 10 10 VAL HB H 1.728 0.01 1 52 10 10 VAL HG1 H 0.843 0.01 2 53 10 10 VAL HG2 H 0.809 0.01 2 54 10 10 VAL N N 122.67 0.26 1 55 11 11 TYR H H 8.555 0.01 1 56 11 11 TYR HA H 4.898 0.01 1 57 11 11 TYR HB2 H 3.056 0.01 2 58 11 11 TYR HB3 H 2.686 0.01 2 59 11 11 TYR HD1 H 6.993 0.01 1 60 11 11 TYR HD2 H 6.993 0.01 1 61 11 11 TYR HE1 H 6.697 0.01 1 62 11 11 TYR HE2 H 6.697 0.01 1 63 11 11 TYR N N 122.58 0.26 1 64 12 12 GLY H H 9.044 0.01 1 65 12 12 GLY HA2 H 4.854 0.01 2 66 12 12 GLY HA3 H 3.749 0.01 2 67 12 12 GLY N N 110.27 0.26 1 68 13 13 ARG H H 8.794 0.01 1 69 13 13 ARG HA H 4.771 0.01 1 70 13 13 ARG HG2 H 1.76 0.01 2 71 13 13 ARG HG3 H 1.612 0.01 2 72 13 13 ARG HE H 7.148 0.01 1 73 13 13 ARG N N 127.89 0.26 1 74 13 13 ARG NE N 84.85 0.26 1 75 14 14 VAL H H 7.767 0.01 1 76 14 14 VAL HA H 4.331 0.01 1 77 14 14 VAL HB H 1.588 0.01 1 78 14 14 VAL HG1 H 0.63 0.01 2 79 14 14 VAL HG2 H 0.246 0.01 2 80 14 14 VAL N N 112.64 0.26 1 81 15 15 GLN H H 8.283 0.01 1 82 15 15 GLN HA H 4.635 0.01 1 83 15 15 GLN HB2 H 2.148 0.01 2 84 15 15 GLN HB3 H 2.003 0.01 2 85 15 15 GLN HE21 H 7.573 0.01 1 86 15 15 GLN HE22 H 6.657 0.01 1 87 15 15 GLN N N 121.27 0.26 1 88 15 15 GLN NE2 N 111.53 0.26 1 89 16 16 GLY H H 9.945 0.01 1 90 16 16 GLY HA2 H 4.182 0.01 2 91 16 16 GLY HA3 H 3.948 0.01 2 92 16 16 GLY N N 112.24 0.26 1 93 17 17 VAL H H 7.861 0.01 1 94 17 17 VAL HA H 4.721 0.01 1 95 17 17 VAL HB H 2.417 0.01 1 96 17 17 VAL HG1 H 0.735 0.01 2 97 17 17 VAL HG2 H 0.632 0.01 2 98 17 17 VAL N N 109.87 0.26 1 99 18 18 GLY H H 9.346 0.01 1 100 18 18 GLY HA2 H 4.652 0.01 2 101 18 18 GLY HA3 H 4.213 0.01 2 102 18 18 GLY N N 114.2 0.26 1 103 19 19 PHE H H 9.315 0.01 1 104 19 19 PHE HA H 3.861 0.01 1 105 19 19 PHE HB2 H 3.551 0.01 2 106 19 19 PHE HB3 H 3.053 0.01 2 107 19 19 PHE HD1 H 6.929 0.01 1 108 19 19 PHE HD2 H 6.929 0.01 1 109 19 19 PHE HE1 H 6.867 0.01 1 110 19 19 PHE HE2 H 6.867 0.01 1 111 19 19 PHE N N 124.4 0.26 1 112 20 20 ARG H H 9.584 0.01 1 113 20 20 ARG HA H 4.65 0.01 1 114 20 20 ARG N N 120.86 0.26 1 115 21 21 TYR H H 8.676 0.01 1 116 21 21 TYR HA H 4.126 0.01 1 117 21 21 TYR HB2 H 3.094 0.01 2 118 21 21 TYR HB3 H 2.975 0.01 2 119 21 21 TYR HD1 H 7.119 0.01 1 120 21 21 TYR HD2 H 7.119 0.01 1 121 21 21 TYR HE1 H 6.803 0.01 1 122 21 21 TYR HE2 H 6.803 0.01 1 123 21 21 TYR N N 119.06 0.26 1 124 22 22 THR H H 8.193 0.01 1 125 22 22 THR HA H 4.141 0.01 1 126 22 22 THR HB H 3.89 0.01 1 127 22 22 THR HG2 H 1.467 0.01 1 128 22 22 THR N N 114.85 0.26 1 129 23 23 THR H H 8.164 0.01 1 130 23 23 THR HA H 4.056 0.01 1 131 23 23 THR HB H 3.469 0.01 1 132 23 23 THR HG2 H 1.027 0.01 1 133 23 23 THR N N 120.52 0.26 1 134 24 24 GLN H H 8.165 0.01 1 135 24 24 GLN HA H 3.292 0.01 1 136 24 24 GLN HB2 H 2.448 0.01 2 137 24 24 GLN HB3 H 1.843 0.01 2 138 24 24 GLN HG2 H 2.282 0.01 2 139 24 24 GLN HG3 H 2.023 0.01 2 140 24 24 GLN HE21 H 7.93 0.01 1 141 24 24 GLN HE22 H 6.86 0.01 1 142 24 24 GLN N N 121.21 0.26 1 143 24 24 GLN NE2 N 111.51 0.26 1 144 25 25 TYR H H 7.848 0.01 1 145 25 25 TYR HA H 3.791 0.01 1 146 25 25 TYR HB2 H 2.998 0.01 2 147 25 25 TYR HB3 H 2.814 0.01 2 148 25 25 TYR HD1 H 6.975 0.01 1 149 25 25 TYR HD2 H 6.975 0.01 1 150 25 25 TYR HE1 H 6.724 0.01 1 151 25 25 TYR HE2 H 6.724 0.01 1 152 25 25 TYR N N 120.09 0.26 1 153 26 26 GLU H H 7.526 0.01 1 154 26 26 GLU HA H 3.54 0.01 1 155 26 26 GLU HB2 H 0.917 0.01 2 156 26 26 GLU HB3 H 0.818 0.01 2 157 26 26 GLU N N 119.88 0.26 1 158 27 27 ALA H H 8.408 0.01 1 159 27 27 ALA HA H 3.354 0.01 1 160 27 27 ALA HB H 0.229 0.01 1 161 27 27 ALA N N 120.37 0.26 1 162 28 28 LYS H H 8.173 0.01 1 163 28 28 LYS HA H 3.975 0.01 1 164 28 28 LYS N N 117.37 0.26 1 165 29 29 ARG H H 7.416 0.01 1 166 29 29 ARG HA H 3.834 0.01 1 167 29 29 ARG HB2 H 1.689 0.01 2 168 29 29 ARG HB3 H 1.575 0.01 2 169 29 29 ARG HD2 H 2.97 0.01 2 170 29 29 ARG HD3 H 2.772 0.01 2 171 29 29 ARG HE H 7.15 0.01 1 172 29 29 ARG N N 121.7 0.26 1 173 29 29 ARG NE N 83.6 0.26 1 174 30 30 LEU H H 7.346 0.01 1 175 30 30 LEU HA H 4.084 0.01 1 176 30 30 LEU HG H 1.574 0.01 1 177 30 30 LEU HD1 H 0.723 0.01 2 178 30 30 LEU HD2 H 0.632 0.01 2 179 30 30 LEU N N 117.67 0.26 1 180 31 31 GLY H H 7.662 0.01 1 181 31 31 GLY HA2 H 4.025 0.01 2 182 31 31 GLY HA3 H 3.814 0.01 2 183 31 31 GLY N N 108.14 0.26 1 184 32 32 LEU H H 7.99 0.01 1 185 32 32 LEU HA H 4.9 0.01 1 186 32 32 LEU HG H 1.511 0.01 1 187 32 32 LEU HD1 H 0.691 0.01 2 188 32 32 LEU HD2 H 0.244 0.01 2 189 32 32 LEU N N 119.55 0.26 1 190 33 33 THR H H 8.618 0.01 1 191 33 33 THR HA H 4.442 0.01 1 192 33 33 THR HB H 3.996 0.01 1 193 33 33 THR HG2 H 0.926 0.01 1 194 33 33 THR N N 109.93 0.26 1 195 34 34 GLY H H 8.604 0.01 1 196 34 34 GLY HA2 H 5.181 0.01 2 197 34 34 GLY HA3 H 3.084 0.01 2 198 34 34 GLY N N 104.56 0.26 1 199 35 35 TYR H H 8.265 0.01 1 200 35 35 TYR HA H 4.7 0.01 1 201 35 35 TYR HB2 H 2.842 0.01 2 202 35 35 TYR HB3 H 2.505 0.01 2 203 35 35 TYR HD1 H 6.534 0.01 1 204 35 35 TYR HD2 H 6.534 0.01 1 205 35 35 TYR HE1 H 6.593 0.01 1 206 35 35 TYR HE2 H 6.593 0.01 1 207 35 35 TYR N N 119.5 0.26 1 208 36 36 ALA H H 7.869 0.01 1 209 36 36 ALA HA H 5.678 0.01 1 210 36 36 ALA HB H 1.479 0.01 1 211 36 36 ALA N N 118.64 0.26 1 212 37 37 LYS H H 9.655 0.01 1 213 37 37 LYS HA H 5.19 0.01 1 214 37 37 LYS HB2 H 1.822 0.01 2 215 37 37 LYS HB3 H 1.625 0.01 2 216 37 37 LYS N N 123.88 0.26 1 217 38 38 ASN H H 8.659 0.01 1 218 38 38 ASN HA H 5.031 0.01 1 219 38 38 ASN HB2 H 2.956 0.01 2 220 38 38 ASN HB3 H 2.728 0.01 2 221 38 38 ASN HD21 H 7.941 0.01 1 222 38 38 ASN HD22 H 7.681 0.01 1 223 38 38 ASN N N 125.8 0.26 1 224 38 38 ASN ND2 N 110.51 0.26 1 225 39 39 LEU H H 8.31 0.01 1 226 39 39 LEU HA H 4.837 0.01 1 227 39 39 LEU HB2 H 2.082 0.01 2 228 39 39 LEU HB3 H 1.514 0.01 2 229 39 39 LEU HG H 1.644 0.01 1 230 39 39 LEU HD1 H 1.111 0.01 2 231 39 39 LEU HD2 H 0.858 0.01 2 232 39 39 LEU N N 122.52 0.26 1 233 40 40 ASP H H 8.673 0.01 1 234 40 40 ASP HA H 4.457 0.01 1 235 40 40 ASP N N 120.54 0.26 1 236 41 41 ASP H H 7.603 0.01 1 237 41 41 ASP HA H 4.567 0.01 1 238 41 41 ASP HB2 H 3.167 0.01 2 239 41 41 ASP HB3 H 2.621 0.01 2 240 41 41 ASP N N 116.78 0.26 1 241 42 42 GLY H H 7.816 0.01 1 242 42 42 GLY HA2 H 4.45 0.01 2 243 42 42 GLY HA3 H 3.542 0.01 2 244 42 42 GLY N N 107.52 0.26 1 245 43 43 SER H H 8.015 0.01 1 246 43 43 SER HA H 4.687 0.01 1 247 43 43 SER N N 118.61 0.26 1 248 44 44 VAL H H 8.245 0.01 1 249 44 44 VAL HA H 4.842 0.01 1 250 44 44 VAL HB H 1.405 0.01 1 251 44 44 VAL HG1 H 0.833 0.01 2 252 44 44 VAL HG2 H 0.769 0.01 2 253 44 44 VAL N N 119.94 0.26 1 254 45 45 GLU H H 9.229 0.01 1 255 45 45 GLU HA H 4.984 0.01 1 256 45 45 GLU N N 128.52 0.26 1 257 46 46 VAL H H 9.408 0.01 1 258 46 46 VAL HA H 4.847 0.01 1 259 46 46 VAL HB H 1.736 0.01 1 260 46 46 VAL HG1 H 0.974 0.01 2 261 46 46 VAL HG2 H 0.81 0.01 2 262 46 46 VAL N N 128.2 0.26 1 263 47 47 VAL H H 8.178 0.01 1 264 47 47 VAL HA H 4.471 0.01 1 265 47 47 VAL HB H 0.571 0.01 1 266 47 47 VAL HG1 H 0.441 0.01 2 267 47 47 VAL HG2 H 0.204 0.01 2 268 47 47 VAL N N 126.65 0.26 1 269 48 48 ALA H H 8.336 0.01 1 270 48 48 ALA HA H 5.54 0.01 1 271 48 48 ALA HB H 1.162 0.01 1 272 48 48 ALA N N 126.35 0.26 1 273 50 50 GLY H H 8.92 0.01 1 274 50 50 GLY HA2 H 4.314 0.01 2 275 50 50 GLY HA3 H 3.926 0.01 2 276 50 50 GLY N N 108.15 0.26 1 277 51 51 GLU H H 8.529 0.01 1 278 51 51 GLU HA H 4.359 0.01 1 279 51 51 GLU N N 122.48 0.26 1 280 52 52 GLU H H 9.073 0.01 1 281 52 52 GLU HA H 3.732 0.01 1 282 52 52 GLU HB2 H 2.139 0.01 2 283 52 52 GLU HB3 H 2.061 0.01 2 284 52 52 GLU N N 125.94 0.26 1 285 53 53 GLY H H 8.936 0.01 1 286 53 53 GLY HA2 H 3.97 0.01 2 287 53 53 GLY HA3 H 3.857 0.01 2 288 53 53 GLY N N 105.6 0.26 1 289 54 54 GLN H H 7.391 0.01 1 290 54 54 GLN HA H 4.265 0.01 1 291 54 54 GLN HB2 H 2.33 0.01 2 292 54 54 GLN HB3 H 2.15 0.01 2 293 54 54 GLN HE21 H 7.769 0.01 1 294 54 54 GLN HE22 H 6.933 0.01 1 295 54 54 GLN N N 119.86 0.26 1 296 54 54 GLN NE2 N 112.49 0.26 1 297 55 55 VAL H H 8.073 0.01 1 298 55 55 VAL HA H 3.304 0.01 1 299 55 55 VAL HB H 1.992 0.01 1 300 55 55 VAL N N 121.28 0.26 1 301 56 56 GLU H H 8.131 0.01 1 302 56 56 GLU HA H 3.969 0.01 1 303 56 56 GLU HB2 H 2.102 0.01 2 304 56 56 GLU HB3 H 2.037 0.01 2 305 56 56 GLU HG2 H 2.406 0.01 2 306 56 56 GLU HG3 H 2.325 0.01 2 307 56 56 GLU N N 118.12 0.26 1 308 57 57 LYS H H 7.318 0.01 1 309 57 57 LYS HA H 4.037 0.01 1 310 57 57 LYS HB2 H 2.081 0.01 2 311 57 57 LYS HB3 H 1.836 0.01 2 312 57 57 LYS N N 119.22 0.26 1 313 58 58 LEU H H 7.535 0.01 1 314 58 58 LEU HA H 4.015 0.01 1 315 58 58 LEU HG H 1.629 0.01 1 316 58 58 LEU HD1 H 1.22 0.01 2 317 58 58 LEU HD2 H 0.575 0.01 2 318 58 58 LEU N N 122.58 0.26 1 319 59 59 MET H H 8.184 0.01 1 320 59 59 MET HA H 4.383 0.01 1 321 59 59 MET HB2 H 2.248 0.01 2 322 59 59 MET HB3 H 1.9 0.01 2 323 59 59 MET HG2 H 2.742 0.01 2 324 59 59 MET HG3 H 2.423 0.01 2 325 59 59 MET N N 118.01 0.26 1 326 60 60 GLN H H 8.466 0.01 1 327 60 60 GLN HA H 4.002 0.01 1 328 60 60 GLN HG2 H 2.519 0.01 2 329 60 60 GLN HG3 H 2.444 0.01 2 330 60 60 GLN HE21 H 7.492 0.01 1 331 60 60 GLN HE22 H 6.754 0.01 1 332 60 60 GLN N N 119.16 0.26 1 333 60 60 GLN NE2 N 111.74 0.26 1 334 61 61 TRP H H 8.021 0.01 1 335 61 61 TRP HA H 4.143 0.01 1 336 61 61 TRP HB2 H 3.713 0.01 2 337 61 61 TRP HB3 H 3.268 0.01 2 338 61 61 TRP HD1 H 7.208 0.01 1 339 61 61 TRP HE1 H 9.854 0.01 1 340 61 61 TRP HE3 H 7.373 0.01 1 341 61 61 TRP HZ2 H 7.015 0.01 1 342 61 61 TRP HZ3 H 6.915 0.01 1 343 61 61 TRP HH2 H 6.532 0.01 1 344 61 61 TRP N N 123.53 0.26 1 345 61 61 TRP NE1 N 130.48 0.26 1 346 62 62 LEU H H 8.716 0.01 1 347 62 62 LEU HA H 3.522 0.01 1 348 62 62 LEU HG H 1.049 0.01 1 349 62 62 LEU N N 120.09 0.26 1 350 63 63 LYS H H 8.121 0.01 1 351 63 63 LYS HA H 3.865 0.01 1 352 63 63 LYS HB2 H 1.89 0.01 2 353 63 63 LYS HB3 H 1.801 0.01 2 354 63 63 LYS N N 115.6 0.26 1 355 64 64 SER H H 7.717 0.01 1 356 64 64 SER HA H 4.437 0.01 1 357 64 64 SER HB2 H 3.971 0.01 2 358 64 64 SER HB3 H 3.921 0.01 2 359 64 64 SER N N 113.21 0.26 1 360 65 65 GLY H H 7.711 0.01 1 361 65 65 GLY HA2 H 4.171 0.01 2 362 65 65 GLY HA3 H 3.372 0.01 2 363 65 65 GLY N N 109.4 0.26 1 364 66 66 GLY H H 7.352 0.01 1 365 66 66 GLY HA2 H 2.689 0.01 2 366 66 66 GLY HA3 H 1.452 0.01 2 367 66 66 GLY N N 107.44 0.26 1 368 67 67 PRO HA H 4.077 0.01 1 369 68 68 ARG H H 8.399 0.01 1 370 68 68 ARG HA H 4.075 0.01 1 371 68 68 ARG HE H 7.134 0.01 1 372 68 68 ARG N N 121.56 0.26 1 373 68 68 ARG NE N 85.03 0.26 1 374 69 69 SER H H 7.845 0.01 1 375 69 69 SER HA H 4.276 0.01 1 376 69 69 SER HB2 H 4.037 0.01 2 377 69 69 SER HB3 H 3.894 0.01 2 378 69 69 SER N N 110.48 0.26 1 379 70 70 ALA H H 7.676 0.01 1 380 70 70 ALA HA H 4.68 0.01 1 381 70 70 ALA HB H 1.525 0.01 1 382 70 70 ALA N N 123.71 0.26 1 383 71 71 ARG H H 8.016 0.01 1 384 71 71 ARG HA H 4.614 0.01 1 385 71 71 ARG HB2 H 1.834 0.01 2 386 71 71 ARG HB3 H 1.706 0.01 2 387 71 71 ARG HE H 7.305 0.01 1 388 71 71 ARG N N 120.48 0.26 1 389 71 71 ARG NE N 85.15 0.26 1 390 72 72 VAL H H 8.873 0.01 1 391 72 72 VAL HA H 3.71 0.01 1 392 72 72 VAL HB H 1.854 0.01 1 393 72 72 VAL HG1 H 0.761 0.01 2 394 72 72 VAL HG2 H 0.719 0.01 2 395 72 72 VAL N N 128.05 0.26 1 396 73 73 GLU H H 9.599 0.01 1 397 73 73 GLU HA H 4.379 0.01 1 398 73 73 GLU HB2 H 1.99 0.01 2 399 73 73 GLU HB3 H 1.794 0.01 2 400 73 73 GLU N N 128.42 0.26 1 401 74 74 ARG H H 7.603 0.01 1 402 74 74 ARG HA H 4.591 0.01 1 403 74 74 ARG HG2 H 1.518 0.01 2 404 74 74 ARG HG3 H 1.454 0.01 2 405 74 74 ARG HE H 6.856 0.01 1 406 74 74 ARG N N 116.39 0.26 1 407 74 74 ARG NE N 84.1 0.26 1 408 75 75 VAL H H 8.521 0.01 1 409 75 75 VAL HA H 5.14 0.01 1 410 75 75 VAL HB H 1.911 0.01 1 411 75 75 VAL HG1 H 0.85 0.01 2 412 75 75 VAL HG2 H 0.794 0.01 2 413 75 75 VAL N N 122.61 0.26 1 414 76 76 LEU H H 9.263 0.01 1 415 76 76 LEU HA H 5.03 0.01 1 416 76 76 LEU HB2 H 2.139 0.01 2 417 76 76 LEU HB3 H 2.054 0.01 2 418 76 76 LEU HG H 1.836 0.01 1 419 76 76 LEU HD1 H 1.031 0.01 2 420 76 76 LEU HD2 H 0.811 0.01 2 421 76 76 LEU N N 131.04 0.26 1 422 77 77 SER H H 8.628 0.01 1 423 77 77 SER HA H 5.794 0.01 1 424 77 77 SER HB2 H 3.795 0.01 2 425 77 77 SER HB3 H 3.604 0.01 2 426 77 77 SER N N 115.68 0.26 1 427 78 78 GLU H H 9.088 0.01 1 428 78 78 GLU HA H 5.034 0.01 1 429 78 78 GLU HG2 H 2.438 0.01 2 430 78 78 GLU HG3 H 2.396 0.01 2 431 78 78 GLU N N 119.06 0.26 1 432 79 79 PRO HA H 4.645 0.01 1 433 79 79 PRO HD2 H 3.87 0.01 2 434 79 79 PRO HD3 H 3.751 0.01 2 435 80 80 HIS H H 7.829 0.01 1 436 80 80 HIS HA H 4.855 0.01 1 437 80 80 HIS HB2 H 2.821 0.01 2 438 80 80 HIS HB3 H 2.252 0.01 2 439 80 80 HIS HD2 H 6.313 0.01 1 440 80 80 HIS HE1 H 8.005 0.01 1 441 80 80 HIS N N 120.73 0.26 1 442 81 81 HIS H H 8.089 0.01 1 443 81 81 HIS HA H 4.926 0.01 1 444 81 81 HIS HB2 H 3.01 0.01 2 445 81 81 HIS HB3 H 2.957 0.01 2 446 81 81 HIS HD2 H 7.196 0.01 1 447 81 81 HIS HE1 H 8.522 0.01 1 448 81 81 HIS N N 125.1 0.26 1 449 82 82 PRO HA H 4.351 0.01 1 450 82 82 PRO HB2 H 2.225 0.01 2 451 82 82 PRO HB3 H 1.89 0.01 2 452 82 82 PRO HG2 H 2.109 0.01 2 453 82 82 PRO HG3 H 2.034 0.01 2 454 82 82 PRO HD2 H 3.639 0.01 2 455 82 82 PRO HD3 H 3.358 0.01 2 456 83 83 SER H H 8.602 0.01 1 457 83 83 SER HA H 4.647 0.01 1 458 83 83 SER HB2 H 4.376 0.01 2 459 83 83 SER HB3 H 3.876 0.01 2 460 83 83 SER N N 117.01 0.26 1 461 84 84 GLY H H 7.807 0.01 1 462 84 84 GLY HA2 H 4.027 0.01 2 463 84 84 GLY HA3 H 3.849 0.01 2 464 84 84 GLY N N 110.53 0.26 1 465 85 85 GLU H H 8.271 0.01 1 466 85 85 GLU HA H 4.226 0.01 1 467 85 85 GLU N N 120.12 0.26 1 468 86 86 LEU H H 8.404 0.01 1 469 86 86 LEU HA H 4.694 0.01 1 470 86 86 LEU HG H 1.514 0.01 1 471 86 86 LEU N N 126.14 0.26 1 472 87 87 THR H H 8.533 0.01 1 473 87 87 THR HA H 4.46 0.01 1 474 87 87 THR HB H 4.347 0.01 1 475 87 87 THR HG2 H 1.109 0.01 1 476 87 87 THR N N 113.5 0.26 1 477 88 88 ASP H H 8.165 0.01 1 478 88 88 ASP HA H 4.625 0.01 1 479 88 88 ASP N N 122.24 0.26 1 480 89 89 PHE H H 9.112 0.01 1 481 89 89 PHE HA H 5.125 0.01 1 482 89 89 PHE HB2 H 3.112 0.01 2 483 89 89 PHE HB3 H 2.666 0.01 2 484 89 89 PHE HD1 H 6.551 0.01 1 485 89 89 PHE HD2 H 6.551 0.01 1 486 89 89 PHE HE1 H 6.947 0.01 1 487 89 89 PHE HE2 H 6.947 0.01 1 488 89 89 PHE HZ H 6.709 0.01 1 489 89 89 PHE N N 122.54 0.26 1 490 90 90 ARG H H 7.883 0.01 1 491 90 90 ARG HA H 4.724 0.01 1 492 90 90 ARG HE H 7.656 0.01 1 493 90 90 ARG N N 127.88 0.26 1 494 90 90 ARG NE N 85.97 0.26 1 495 91 91 ILE H H 8.285 0.01 1 496 91 91 ILE HA H 4.635 0.01 1 497 91 91 ILE HB H 1.861 0.01 1 498 91 91 ILE HG13 H 0.9 0.01 2 499 91 91 ILE N N 119.35 0.26 1 500 92 92 ARG H H 8.581 0.01 1 501 92 92 ARG HA H 4.401 0.01 1 502 92 92 ARG HG2 H 1.421 0.01 2 503 92 92 ARG HG3 H 1.247 0.01 2 504 92 92 ARG HD2 H 2.627 0.01 2 505 92 92 ARG HD3 H 2.554 0.01 2 506 92 92 ARG N N 132.45 0.26 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 500.1323 _Mol_system_component_name EColi _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 1 MET H 1 MET HA 6.98 . . 0.24 2 3JHNHA 2 SER H 2 SER HA 7.15 . . 0.63 3 3JHNHA 4 VAL H 4 VAL HA 10.58 . . 0.50 4 3JHNHA 5 CYS H 5 CYS HA 11.18 . . 0.50 5 3JHNHA 6 ILE H 6 ILE HA 10.95 . . 0.74 6 3JHNHA 7 ILE H 7 ILE HA 9.11 . . 0.51 7 3JHNHA 8 ALA H 8 ALA HA 9.16 . . 1.16 8 3JHNHA 9 TRP H 9 TRP HA 10.02 . . 0.50 9 3JHNHA 10 VAL H 10 VAL HA 9.62 . . 1.26 10 3JHNHA 11 TYR H 11 TYR HA 9.02 . . 1.71 11 3JHNHA 13 ARG H 13 ARG HA 10.43 . . 0.50 12 3JHNHA 14 VAL H 14 VAL HA 10.29 . . 0.50 13 3JHNHA 15 GLN H 15 GLN HA 10.70 . . 1.02 14 3JHNHA 17 VAL H 17 VAL HA 8.67 . . 3.67 15 3JHNHA 19 PHE H 19 PHE HA 5.13 . . 2.19 16 3JHNHA 21 TYR H 21 TYR HA 7.65 . . 2.01 17 3JHNHA 23 THR H 23 THR HA 4.05 . . 2.51 18 3JHNHA 24 GLN H 24 GLN HA 9.89 . . 1.14 19 3JHNHA 25 TYR H 25 TYR HA 5.36 . . 0.90 20 3JHNHA 26 GLU H 26 GLU HA 5.88 . . 0.29 21 3JHNHA 27 ALA H 27 ALA HA 5.05 . . 0.79 22 3JHNHA 28 LYS H 28 LYS HA 6.76 . . 0.44 23 3JHNHA 29 ARG H 29 ARG HA 5.74 . . 0.21 24 3JHNHA 30 LEU H 30 LEU HA 8.15 . . 0.57 25 3JHNHA 32 LEU H 32 LEU HA 8.27 . . 0.56 26 3JHNHA 33 THR H 33 THR HA 11.36 . . 1.09 27 3JHNHA 35 TYR H 35 TYR HA 6.11 . . 0.44 28 3JHNHA 36 ALA H 36 ALA HA 10.67 . . 0.50 29 3JHNHA 37 LYS H 37 LYS HA 9.80 . . 0.67 30 3JHNHA 38 ASN H 38 ASN HA 7.49 . . 0.78 31 3JHNHA 39 LEU H 39 LEU HA 11.57 . . 1.31 32 3JHNHA 40 ASP H 40 ASP HA 5.85 . . 1.66 33 3JHNHA 43 SER H 43 SER HA 8.89 . . 0.55 34 3JHNHA 44 VAL H 44 VAL HA 10.48 . . 1.45 35 3JHNHA 45 GLU H 45 GLU HA 10.77 . . 1.28 36 3JHNHA 46 VAL H 46 VAL HA 10.16 . . 0.82 37 3JHNHA 47 VAL H 47 VAL HA 8.47 . . 0.51 38 3JHNHA 48 ALA H 48 ALA HA 12.73 . . 0.50 39 3JHNHA 49 CYS H 49 CYS HA 13.16 . . 0.50 40 3JHNHA 51 GLU H 51 GLU HA 12.14 . . 0.45 41 3JHNHA 54 GLN H 54 GLN HA 8.21 . . 0.47 42 3JHNHA 55 VAL H 55 VAL HA 5.06 . . 0.57 43 3JHNHA 56 GLU H 56 GLU HA 6.36 . . 4.00 44 3JHNHA 57 LYS H 57 LYS HA 6.84 . . 0.68 45 3JHNHA 58 LEU H 58 LEU HA 5.74 . . 0.54 46 3JHNHA 59 MET H 59 MET HA 5.29 . . 0.79 47 3JHNHA 60 GLN H 60 GLN HA 4.55 . . 0.99 48 3JHNHA 61 TRP H 61 TRP HA 5.37 . . 0.22 49 3JHNHA 75 VAL H 75 VAL HA 9.03 . . 0.75 50 3JHNHA 76 LEU H 76 LEU HA 9.74 . . 0.76 51 3JHNHA 77 SER H 77 SER HA 10.69 . . 0.50 52 3JHNHA 78 GLU H 78 GLU HA 7.99 . . 0.51 53 3JHNHA 80 HIS H 80 HIS HA 9.00 . . 0.49 54 3JHNHA 81 HIS H 81 HIS HA 10.20 . . 1.43 55 3JHNHA 85 GLU H 85 GLU HA 5.95 . . 0.35 56 3JHNHA 86 LEU H 86 LEU HA 9.27 . . 0.84 57 3JHNHA 87 THR H 87 THR HA 9.96 . . 0.74 58 3JHNHA 88 ASP H 88 ASP HA 7.72 . . 0.46 59 3JHNHA 89 PHE H 89 PHE HA 9.47 . . 1.30 stop_ save_