data_5512 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of chicken liver basic type fatty acid binding protein ; _BMRB_accession_number 5512 _BMRB_flat_file_name bmr5512.str _Entry_type original _Submission_date 2002-09-02 _Accession_date 2002-09-03 _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 Vasile Francesca . . 2 Ragona Laura . . 3 Catalano Maddalena . . 4 Zetta Lucia . . 5 Molinari Henriette . . 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" 541 "coupling constants" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-18 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Letter to the Editor: Solution structure of chicken liver basic type fatty acid binding protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vasile Francesca . . 2 Ragona Laura . . 3 Catalano Maddalena . . 4 Zetta Lucia . . 5 Perduca Massimiliano . . 6 Monaco Hugo . . 7 Molinari Henriette . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 25 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 157 _Page_last 160 _Year 2003 _Details . loop_ _Keyword Calycins 'chicken liver basic FABP' 'NMR structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_chicken_Lb-FABP _Saveframe_category molecular_system _Mol_system_name 'chicken liver basic fatty acid binding protein' _Abbreviation_common 'chicken Lb-FABP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chicken Lb-FABP' $chicken_Lb-FABP 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_chicken_Lb-FABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'chicken liver basic fatty acid binding protein' _Abbreviation_common 'chicken Lb-FABP' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; AFSGTWQVYAQENYEEFLKA LALPEDLIKMARDIKPIVEI QQKGDDFVVTSKTPRQTVTN SFTLGKEADITTMDGKKLKC TVHLANGKLVTKSEKFSHEQ EVKGNEMVETITFGGVTLIR RSKRV ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 SER 4 GLY 5 THR 6 TRP 7 GLN 8 VAL 9 TYR 10 ALA 11 GLN 12 GLU 13 ASN 14 TYR 15 GLU 16 GLU 17 PHE 18 LEU 19 LYS 20 ALA 21 LEU 22 ALA 23 LEU 24 PRO 25 GLU 26 ASP 27 LEU 28 ILE 29 LYS 30 MET 31 ALA 32 ARG 33 ASP 34 ILE 35 LYS 36 PRO 37 ILE 38 VAL 39 GLU 40 ILE 41 GLN 42 GLN 43 LYS 44 GLY 45 ASP 46 ASP 47 PHE 48 VAL 49 VAL 50 THR 51 SER 52 LYS 53 THR 54 PRO 55 ARG 56 GLN 57 THR 58 VAL 59 THR 60 ASN 61 SER 62 PHE 63 THR 64 LEU 65 GLY 66 LYS 67 GLU 68 ALA 69 ASP 70 ILE 71 THR 72 THR 73 MET 74 ASP 75 GLY 76 LYS 77 LYS 78 LEU 79 LYS 80 CYS 81 THR 82 VAL 83 HIS 84 LEU 85 ALA 86 ASN 87 GLY 88 LYS 89 LEU 90 VAL 91 THR 92 LYS 93 SER 94 GLU 95 LYS 96 PHE 97 SER 98 HIS 99 GLU 100 GLN 101 GLU 102 VAL 103 LYS 104 GLY 105 ASN 106 GLU 107 MET 108 VAL 109 GLU 110 THR 111 ILE 112 THR 113 PHE 114 GLY 115 GLY 116 VAL 117 THR 118 LEU 119 ILE 120 ARG 121 ARG 122 SER 123 LYS 124 ARG 125 VAL 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 BMRB 15084 cl-BABP 100.00 125 100.00 100.00 1.32e-85 BMRB 15854 Gd(III)-chelate 100.00 125 100.00 100.00 1.32e-85 BMRB 16309 holo_T91C 100.00 125 99.20 99.20 8.02e-85 BMRB 16310 cL-BABP_T91C 100.00 125 99.20 99.20 8.02e-85 BMRB 16458 cL-BABP 100.00 125 100.00 100.00 1.32e-85 BMRB 17767 cl_BABP 100.00 125 99.20 99.20 8.02e-85 BMRB 6642 cl-BABP 100.00 125 100.00 100.00 1.32e-85 PDB 1MVG "Nmr Solution Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Lb-Fabp)" 100.00 125 100.00 100.00 1.32e-85 PDB 1TVQ "Crystal Structure Of Apo Chicken Liver Basic Fatty Acid Binding Protein (Or Bile Acid Binding Protein)" 100.00 125 100.00 100.00 1.32e-85 PDB 1TW4 "Crystal Structure Of Chicken Liver Basic Fatty Acid Binding Protein (Bile Acid Binding Protein) Complexed With Cholic Acid" 100.00 125 100.00 100.00 1.32e-85 PDB 1ZRY "Nmr Structural Analysis Of Apo Chicken Liver Bile Acid Binding Protein" 100.00 125 100.00 100.00 1.32e-85 PDB 2JN3 "Nmr Structure Of Cl-Babp Complexed To Chenodeoxycholic Acid" 100.00 125 100.00 100.00 1.32e-85 PDB 2K62 "Nmr Solution Structure Of The Supramolecular Adduct Between A Liver Cytosolic Bile Acid Binding Protein And A Bile Acid-Based G" 100.00 125 100.00 100.00 1.32e-85 PDB 2LFO "Nmr Structure Of Cl-BabpSS COMPLEXED WITH GLYCOCHENODEOXYCHOLIC AND Glycocholic Acids" 100.00 125 99.20 99.20 8.02e-85 GB AAK58094 "liver basic fatty acid binding protein [Gallus gallus]" 100.00 126 99.20 99.20 7.03e-85 GB ADE59142 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 99.20 99.20 8.27e-85 GB ADE59143 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 1.25e-85 GB ADE59144 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 1.25e-85 GB ADE59145 "liver basic fatty acid binding protein [synthetic construct]" 100.00 135 100.00 100.00 1.25e-85 PRF 2106165A "fatty acid-binding protein [Gallus gallus]" 100.00 125 100.00 100.00 1.32e-85 REF NP_989965 "fatty acid-binding protein, liver [Gallus gallus]" 100.00 126 99.20 99.20 7.03e-85 SP P80226 "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver basic FABP; Sh" 100.00 126 100.00 100.00 9.64e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $chicken_Lb-FABP chicken 9031 Eukaryota Metazoa Gallus gallus 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 $chicken_Lb-FABP 'purified from the natural source' . . . . . 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 $chicken_Lb-FABP . mM 0.5 1.5 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.2 n/a temperature 310 0.5 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 TSP H 1 'methyl protons' ppm 0 internal direct cylindrical internal parallel 1.0 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'chicken Lb-FABP' _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 ALA H H 8.345 0.000 1 2 . 1 ALA HA H 4.248 0.000 1 3 . 1 ALA HB H 1.276 0.000 1 4 . 2 PHE H H 8.523 0.000 1 5 . 2 PHE HA H 4.318 0.000 1 6 . 2 PHE HB2 H 3.178 0.000 2 7 . 2 PHE HB3 H 3.029 0.000 2 8 . 2 PHE HZ H 7.328 0.000 1 9 . 2 PHE HD1 H 7.166 0.000 1 10 . 2 PHE HE1 H 7.051 0.001 1 11 . 3 SER H H 7.615 0.000 1 12 . 3 SER HA H 4.307 0.000 1 13 . 4 GLY H H 8.982 0.000 1 14 . 4 GLY HA2 H 4.064 0.000 2 15 . 4 GLY HA3 H 3.750 0.003 2 16 . 5 THR H H 8.239 0.000 1 17 . 5 THR HA H 4.782 0.002 1 18 . 5 THR HB H 3.806 0.005 1 19 . 6 TRP H H 9.448 0.000 1 20 . 6 TRP HA H 4.944 0.000 1 21 . 6 TRP HB2 H 3.177 0.003 2 22 . 6 TRP HB3 H 3.077 0.002 2 23 . 6 TRP HD1 H 7.012 0.000 1 24 . 6 TRP HE3 H 6.922 0.000 1 25 . 6 TRP HE1 H 9.504 0.000 1 26 . 6 TRP HZ3 H 6.646 0.000 1 27 . 6 TRP HZ2 H 7.257 0.000 1 28 . 6 TRP HH2 H 6.872 0.000 1 29 . 7 GLN H H 9.342 0.000 1 30 . 7 GLN HA H 4.842 0.002 1 31 . 7 GLN HG2 H 2.246 0.000 2 32 . 7 GLN HG3 H 1.974 0.000 2 33 . 7 GLN HE21 H 7.617 0.001 2 34 . 7 GLN HE22 H 6.452 0.000 2 35 . 8 VAL H H 8.213 0.000 1 36 . 8 VAL HA H 4.303 0.000 1 37 . 8 VAL HB H 2.083 0.000 1 38 . 9 TYR H H 9.387 0.000 1 39 . 9 TYR HA H 5.087 0.000 1 40 . 9 TYR HB2 H 3.357 0.000 2 41 . 9 TYR HB3 H 2.787 0.001 2 42 . 9 TYR HE1 H 6.720 0.001 1 43 . 9 TYR HD1 H 7.053 0.000 1 44 . 10 ALA H H 7.283 0.000 1 45 . 10 ALA HA H 4.661 0.000 1 46 . 10 ALA HB H 1.153 0.003 1 47 . 11 GLN H H 8.763 0.000 1 48 . 11 GLN HA H 4.992 0.000 1 49 . 11 GLN HB2 H 1.764 0.000 2 50 . 11 GLN HB3 H 1.692 0.000 2 51 . 11 GLN HG2 H 2.008 0.000 2 52 . 11 GLN HE21 H 7.137 0.000 2 53 . 12 GLU H H 9.183 0.001 1 54 . 12 GLU HA H 4.454 0.000 1 55 . 12 GLU HG2 H 2.236 0.000 2 56 . 12 GLU HG3 H 2.131 0.000 2 57 . 13 ASN H H 9.097 0.002 1 58 . 13 ASN HA H 4.676 0.001 1 59 . 13 ASN HB2 H 3.439 0.000 2 60 . 13 ASN HB3 H 3.141 0.001 2 61 . 13 ASN HD21 H 6.997 0.000 2 62 . 13 ASN HD22 H 7.638 0.000 2 63 . 14 TYR H H 7.813 0.000 1 64 . 14 TYR HA H 4.464 0.000 1 65 . 14 TYR HB2 H 3.051 0.000 2 66 . 14 TYR HB3 H 2.849 0.002 2 67 . 14 TYR HE1 H 6.770 0.000 1 68 . 14 TYR HD1 H 7.124 0.000 1 69 . 15 GLU H H 8.889 0.002 1 70 . 15 GLU HA H 3.558 0.002 1 71 . 15 GLU HG2 H 2.135 0.002 2 72 . 16 GLU H H 8.530 0.000 1 73 . 16 GLU HA H 3.847 0.000 1 74 . 16 GLU HG2 H 2.440 0.000 2 75 . 16 GLU HG3 H 2.329 0.000 2 76 . 17 PHE H H 8.147 0.000 1 77 . 17 PHE HA H 4.017 0.000 1 78 . 17 PHE HB2 H 3.407 0.001 2 79 . 17 PHE HB3 H 3.080 0.002 2 80 . 17 PHE HD1 H 7.050 0.002 1 81 . 17 PHE HE1 H 7.253 0.003 1 82 . 18 LEU H H 8.408 0.000 1 83 . 18 LEU HA H 3.684 0.000 1 84 . 18 LEU HG H 1.446 0.000 1 85 . 19 LYS H H 7.895 0.000 1 86 . 19 LYS HA H 3.936 0.002 1 87 . 19 LYS HG2 H 1.356 0.001 2 88 . 19 LYS HD2 H 1.595 0.001 2 89 . 19 LYS HE2 H 2.881 0.000 2 90 . 20 ALA H H 7.919 0.002 1 91 . 20 ALA HA H 4.140 0.000 1 92 . 20 ALA HB H 1.538 0.000 1 93 . 21 LEU H H 7.209 0.000 1 94 . 21 LEU HA H 3.710 0.000 1 95 . 21 LEU HB2 H 1.550 0.001 2 96 . 21 LEU HB3 H 1.187 0.001 2 97 . 21 LEU HG H 1.116 0.001 1 98 . 22 ALA H H 7.926 0.001 1 99 . 22 ALA HA H 3.916 0.000 1 100 . 22 ALA HB H 1.348 0.001 1 101 . 23 LEU H H 7.032 0.000 1 102 . 23 LEU HA H 4.397 0.001 1 103 . 23 LEU HG H 1.571 0.001 1 104 . 24 PRO HA H 4.424 0.000 1 105 . 24 PRO HG2 H 2.050 0.001 2 106 . 24 PRO HD2 H 3.907 0.000 2 107 . 24 PRO HD3 H 3.460 0.000 2 108 . 25 GLU H H 8.705 0.000 1 109 . 25 GLU HA H 3.774 0.000 1 110 . 25 GLU HB2 H 2.041 0.003 2 111 . 25 GLU HB3 H 1.964 0.002 2 112 . 25 GLU HG2 H 2.380 0.001 2 113 . 25 GLU HG3 H 2.260 0.000 2 114 . 26 ASP H H 8.800 0.000 1 115 . 26 ASP HA H 4.248 0.000 1 116 . 26 ASP HB2 H 2.619 0.001 2 117 . 26 ASP HB3 H 2.499 0.001 2 118 . 27 LEU H H 7.212 0.000 1 119 . 27 LEU HA H 4.188 0.000 1 120 . 27 LEU HG H 1.559 0.001 1 121 . 28 ILE H H 7.791 0.001 1 122 . 28 ILE HA H 3.325 0.001 1 123 . 28 ILE HB H 1.831 0.002 1 124 . 29 LYS H H 7.811 0.000 1 125 . 29 LYS HA H 3.789 0.001 1 126 . 29 LYS HG2 H 1.355 0.000 2 127 . 29 LYS HD2 H 1.627 0.000 2 128 . 29 LYS HD3 H 1.510 0.000 2 129 . 29 LYS HE2 H 2.914 0.000 2 130 . 30 MET H H 7.187 0.000 1 131 . 30 MET HA H 4.283 0.000 1 132 . 30 MET HG2 H 2.686 0.001 2 133 . 30 MET HG3 H 2.537 0.005 2 134 . 31 ALA H H 7.966 0.000 1 135 . 31 ALA HA H 4.250 0.000 1 136 . 31 ALA HB H 1.323 0.001 1 137 . 32 ARG H H 7.881 0.001 1 138 . 32 ARG HA H 3.992 0.000 1 139 . 32 ARG HB2 H 1.880 0.000 2 140 . 32 ARG HB3 H 1.719 0.000 2 141 . 32 ARG HG2 H 1.619 0.000 2 142 . 32 ARG HD2 H 3.142 0.000 2 143 . 32 ARG HD3 H 3.051 0.001 2 144 . 32 ARG HE H 7.516 0.000 1 145 . 33 ASP H H 7.900 0.000 1 146 . 33 ASP HA H 4.858 0.000 1 147 . 33 ASP HB2 H 2.876 0.002 2 148 . 33 ASP HB3 H 2.537 0.002 2 149 . 34 ILE H H 7.503 0.000 1 150 . 34 ILE HA H 4.103 0.000 1 151 . 34 ILE HB H 1.989 0.002 1 152 . 35 LYS H H 8.611 0.001 1 153 . 35 LYS HA H 4.628 0.000 1 154 . 35 LYS HG2 H 1.412 0.000 2 155 . 35 LYS HD2 H 1.557 0.000 2 156 . 35 LYS HE2 H 2.970 0.000 2 157 . 36 PRO HA H 4.541 0.000 1 158 . 36 PRO HG2 H 1.777 0.001 2 159 . 36 PRO HD2 H 3.238 0.003 2 160 . 36 PRO HD3 H 3.874 0.001 2 161 . 37 ILE H H 7.991 0.000 1 162 . 37 ILE HA H 4.851 0.000 1 163 . 37 ILE HB H 1.683 0.002 1 164 . 38 VAL H H 9.499 0.000 1 165 . 38 VAL HA H 5.032 0.000 1 166 . 38 VAL HB H 1.997 0.000 1 167 . 38 VAL HG1 H 0.801 0.001 1 168 . 38 VAL HG2 H 0.801 0.001 1 169 . 39 GLU H H 9.542 0.000 1 170 . 39 GLU HA H 5.381 0.000 1 171 . 39 GLU HB2 H 2.069 0.002 2 172 . 39 GLU HB3 H 1.964 0.004 2 173 . 39 GLU HG2 H 2.188 0.000 2 174 . 39 GLU HG3 H 2.153 0.001 2 175 . 40 ILE H H 9.500 0.000 1 176 . 40 ILE HA H 5.127 0.001 1 177 . 40 ILE HB H 2.437 0.002 1 178 . 40 ILE HG2 H 0.813 0.002 1 179 . 40 ILE HD1 H 0.767 0.001 1 180 . 41 GLN H H 9.126 0.000 1 181 . 41 GLN HA H 4.672 0.001 1 182 . 41 GLN HG2 H 2.224 0.000 2 183 . 41 GLN HG3 H 1.956 0.000 2 184 . 41 GLN HE21 H 6.678 0.000 2 185 . 41 GLN HE22 H 7.455 0.000 2 186 . 42 GLN H H 8.162 0.002 1 187 . 42 GLN HA H 4.424 0.000 1 188 . 42 GLN HG2 H 1.099 0.000 2 189 . 42 GLN HG3 H 0.984 0.000 2 190 . 42 GLN HE21 H 7.375 0.000 2 191 . 42 GLN HE22 H 6.609 0.000 2 192 . 43 LYS H H 8.661 0.002 1 193 . 43 LYS HA H 4.347 0.000 1 194 . 43 LYS HG2 H 1.230 0.000 2 195 . 43 LYS HD2 H 1.703 0.003 2 196 . 43 LYS HE2 H 2.872 0.000 2 197 . 44 GLY H H 8.798 0.000 1 198 . 44 GLY HA2 H 3.906 0.001 2 199 . 44 GLY HA3 H 3.530 0.000 2 200 . 45 ASP H H 8.724 0.000 1 201 . 45 ASP HA H 4.745 0.004 1 202 . 45 ASP HB2 H 3.026 0.000 2 203 . 45 ASP HB3 H 2.590 0.000 2 204 . 46 ASP H H 7.940 0.000 1 205 . 46 ASP HA H 5.206 0.003 1 206 . 46 ASP HB2 H 2.796 0.002 2 207 . 46 ASP HB3 H 2.614 0.001 2 208 . 47 PHE H H 9.147 0.001 1 209 . 47 PHE HA H 4.989 0.004 1 210 . 47 PHE HZ H 6.945 0.000 1 211 . 47 PHE HD1 H 6.736 0.000 1 212 . 47 PHE HE1 H 6.866 0.000 1 213 . 48 VAL H H 8.491 0.000 1 214 . 48 VAL HA H 4.425 0.000 1 215 . 48 VAL HB H 1.819 0.002 1 216 . 49 VAL H H 9.191 0.000 1 217 . 49 VAL HA H 4.961 0.001 1 218 . 49 VAL HB H 2.071 0.002 1 219 . 50 THR H H 9.652 0.000 1 220 . 50 THR HA H 5.342 0.000 1 221 . 50 THR HB H 4.039 0.002 1 222 . 51 SER H H 9.294 0.001 1 223 . 51 SER HA H 5.322 0.002 1 224 . 52 LYS H H 9.550 0.001 1 225 . 52 LYS HA H 5.095 0.000 1 226 . 52 LYS HB2 H 1.772 0.000 2 227 . 52 LYS HB3 H 1.729 0.000 2 228 . 52 LYS HG2 H 1.340 0.000 2 229 . 52 LYS HD2 H 1.565 0.002 2 230 . 52 LYS HE2 H 2.786 0.000 2 231 . 53 THR H H 8.411 0.001 1 232 . 53 THR HA H 4.925 0.003 1 233 . 53 THR HB H 4.561 0.004 1 234 . 54 PRO HA H 4.287 0.002 1 235 . 54 PRO HB2 H 2.411 0.004 2 236 . 54 PRO HB3 H 1.796 0.001 2 237 . 54 PRO HG2 H 2.136 0.001 2 238 . 54 PRO HG3 H 1.990 0.000 2 239 . 54 PRO HD2 H 3.909 0.001 2 240 . 54 PRO HD3 H 3.709 0.002 2 241 . 55 ARG H H 7.832 0.001 1 242 . 55 ARG HA H 4.359 0.000 1 243 . 55 ARG HG2 H 1.669 0.005 2 244 . 55 ARG HG3 H 1.553 0.000 2 245 . 55 ARG HD2 H 3.135 0.000 2 246 . 56 GLN H H 7.519 0.000 1 247 . 56 GLN HA H 4.632 0.000 1 248 . 56 GLN HG2 H 2.143 0.000 2 249 . 56 GLN HE21 H 6.791 0.000 2 250 . 56 GLN HE22 H 7.295 0.000 2 251 . 57 THR H H 8.661 0.002 1 252 . 57 THR HA H 5.177 0.000 1 253 . 57 THR HB H 3.932 0.001 1 254 . 58 VAL H H 8.775 0.000 1 255 . 58 VAL HA H 4.373 0.000 1 256 . 58 VAL HB H 1.931 0.001 1 257 . 59 THR H H 8.806 0.000 1 258 . 59 THR HA H 5.182 0.000 1 259 . 59 THR HB H 3.772 0.005 1 260 . 60 ASN H H 9.165 0.000 1 261 . 60 ASN HA H 5.264 0.007 1 262 . 60 ASN HB2 H 2.662 0.000 2 263 . 60 ASN HB3 H 2.535 0.001 2 264 . 60 ASN HD21 H 7.383 0.000 2 265 . 60 ASN HD22 H 7.858 0.002 2 266 . 61 SER H H 8.671 0.001 1 267 . 61 SER HA H 5.278 0.000 1 268 . 62 PHE H H 8.306 0.001 1 269 . 62 PHE HA H 4.980 0.000 1 270 . 62 PHE HZ H 6.398 0.000 1 271 . 62 PHE HD1 H 6.566 0.000 1 272 . 62 PHE HE1 H 6.514 0.000 1 273 . 63 THR H H 9.025 0.001 1 274 . 63 THR HA H 5.417 0.000 1 275 . 63 THR HB H 3.634 0.001 1 276 . 64 LEU H H 8.989 0.000 1 277 . 64 LEU HA H 3.973 0.001 1 278 . 64 LEU HG H 2.179 0.000 1 279 . 65 GLY H H 8.556 0.000 1 280 . 65 GLY HA2 H 4.226 0.000 2 281 . 65 GLY HA3 H 3.453 0.000 2 282 . 66 LYS H H 7.815 0.000 1 283 . 66 LYS HA H 4.747 0.000 1 284 . 66 LYS HB2 H 1.933 0.001 2 285 . 66 LYS HB3 H 1.834 0.000 2 286 . 66 LYS HG2 H 1.341 0.000 2 287 . 66 LYS HD2 H 1.677 0.000 2 288 . 66 LYS HE2 H 3.017 0.000 2 289 . 67 GLU H H 8.524 0.000 1 290 . 67 GLU HA H 4.286 0.000 1 291 . 67 GLU HG2 H 2.018 0.000 2 292 . 68 ALA H H 9.077 0.000 1 293 . 68 ALA HA H 4.762 0.000 1 294 . 68 ALA HB H 1.445 0.000 1 295 . 69 ASP H H 8.133 0.000 1 296 . 69 ASP HA H 5.056 0.000 1 297 . 69 ASP HB2 H 2.505 0.004 2 298 . 69 ASP HB3 H 2.457 0.006 2 299 . 70 ILE H H 8.892 0.000 1 300 . 70 ILE HA H 4.295 0.000 1 301 . 70 ILE HB H 1.651 0.000 1 302 . 71 THR H H 8.959 0.000 1 303 . 71 THR HA H 4.976 0.001 1 304 . 71 THR HB H 3.882 0.000 1 305 . 72 THR H H 8.837 0.000 1 306 . 72 THR HA H 4.332 0.000 1 307 . 72 THR HB H 4.289 0.000 1 308 . 73 MET H H 8.704 0.000 1 309 . 73 MET HA H 4.072 0.000 1 310 . 73 MET HB2 H 2.065 0.000 2 311 . 73 MET HB3 H 1.956 0.000 2 312 . 73 MET HG2 H 2.584 0.000 2 313 . 73 MET HG3 H 2.513 0.000 2 314 . 74 ASP H H 8.162 0.000 1 315 . 74 ASP HA H 4.415 0.000 1 316 . 74 ASP HB2 H 2.615 0.000 2 317 . 74 ASP HB3 H 2.365 0.000 2 318 . 75 GLY H H 7.975 0.000 1 319 . 75 GLY HA2 H 4.083 0.001 2 320 . 75 GLY HA3 H 3.476 0.002 2 321 . 76 LYS H H 7.337 0.000 1 322 . 76 LYS HA H 4.266 0.000 1 323 . 76 LYS HG2 H 1.080 0.000 2 324 . 76 LYS HD2 H 1.470 0.002 2 325 . 76 LYS HE2 H 2.759 0.000 2 326 . 77 LYS H H 7.932 0.000 1 327 . 77 LYS HA H 5.194 0.001 1 328 . 77 LYS HG2 H 1.327 0.001 2 329 . 78 LEU H H 8.969 0.000 1 330 . 78 LEU HA H 4.507 0.001 1 331 . 78 LEU HG H 1.166 0.000 1 332 . 79 LYS H H 7.986 0.000 1 333 . 79 LYS HA H 5.497 0.000 1 334 . 79 LYS HG2 H 1.329 0.003 2 335 . 79 LYS HD2 H 1.483 0.003 2 336 . 79 LYS HE2 H 2.869 0.000 2 337 . 80 CYS H H 8.619 0.001 1 338 . 80 CYS HA H 4.831 0.000 1 339 . 81 THR H H 8.663 0.000 1 340 . 81 THR HA H 4.477 0.001 1 341 . 81 THR HB H 3.990 0.000 1 342 . 82 VAL H H 8.525 0.001 1 343 . 82 VAL HA H 4.561 0.000 1 344 . 82 VAL HB H 1.683 0.003 1 345 . 83 HIS H H 8.635 0.001 1 346 . 83 HIS HA H 4.881 0.002 1 347 . 83 HIS HB2 H 3.087 0.000 2 348 . 83 HIS HB3 H 2.935 0.000 2 349 . 83 HIS HD2 H 7.005 0.001 1 350 . 83 HIS HE1 H 8.203 0.000 1 351 . 84 LEU H H 8.617 0.000 1 352 . 84 LEU HA H 5.207 0.000 1 353 . 84 LEU HB2 H 1.737 0.000 2 354 . 84 LEU HB3 H 1.402 0.000 2 355 . 84 LEU HG H 1.554 0.000 1 356 . 85 ALA H H 8.969 0.000 1 357 . 85 ALA HA H 4.642 0.000 1 358 . 85 ALA HB H 1.262 0.000 1 359 . 86 ASN H H 9.383 0.000 1 360 . 86 ASN HA H 4.326 0.000 1 361 . 86 ASN HB2 H 2.998 0.000 2 362 . 86 ASN HB3 H 2.698 0.001 2 363 . 86 ASN HD21 H 6.826 0.001 2 364 . 86 ASN HD22 H 7.503 0.000 2 365 . 87 GLY H H 8.484 0.000 1 366 . 87 GLY HA2 H 4.206 0.001 2 367 . 87 GLY HA3 H 3.611 0.001 2 368 . 88 LYS H H 7.760 0.000 1 369 . 88 LYS HA H 4.980 0.000 1 370 . 88 LYS HG2 H 1.330 0.007 2 371 . 88 LYS HG3 H 1.168 0.005 2 372 . 88 LYS HD2 H 1.524 0.007 2 373 . 88 LYS HE2 H 2.829 0.000 2 374 . 89 LEU H H 8.486 0.001 1 375 . 89 LEU HA H 4.528 0.000 1 376 . 89 LEU HG H 0.725 0.000 1 377 . 90 VAL H H 8.762 0.000 1 378 . 90 VAL HA H 4.818 0.002 1 379 . 90 VAL HB H 1.581 0.001 1 380 . 91 THR H H 8.418 0.000 1 381 . 91 THR HA H 4.893 0.002 1 382 . 91 THR HB H 4.277 0.000 1 383 . 92 LYS H H 9.071 0.001 1 384 . 92 LYS HA H 5.186 0.001 1 385 . 92 LYS HB2 H 1.857 0.003 2 386 . 92 LYS HB3 H 1.729 0.005 2 387 . 92 LYS HG2 H 1.391 0.004 2 388 . 92 LYS HD2 H 1.618 0.000 2 389 . 92 LYS HE2 H 2.862 0.000 2 390 . 93 SER H H 9.133 0.000 1 391 . 93 SER HA H 4.881 0.000 1 392 . 93 SER HB2 H 4.272 0.000 2 393 . 93 SER HB3 H 4.043 0.002 2 394 . 94 GLU H H 8.908 0.000 1 395 . 94 GLU HA H 4.048 0.000 1 396 . 94 GLU HB2 H 2.125 0.001 2 397 . 94 GLU HB3 H 2.075 0.002 2 398 . 94 GLU HG2 H 2.353 0.000 2 399 . 94 GLU HG3 H 2.272 0.000 2 400 . 95 LYS H H 8.306 0.001 1 401 . 95 LYS HA H 4.385 0.000 1 402 . 95 LYS HB2 H 1.773 0.001 2 403 . 95 LYS HB3 H 1.740 0.000 2 404 . 95 LYS HG2 H 1.376 0.000 2 405 . 95 LYS HG3 H 1.307 0.000 2 406 . 95 LYS HD2 H 1.588 0.000 2 407 . 95 LYS HE2 H 2.884 0.000 2 408 . 96 PHE H H 7.601 0.000 1 409 . 96 PHE HA H 5.566 0.000 1 410 . 96 PHE HB2 H 3.070 0.000 2 411 . 96 PHE HB3 H 2.849 0.001 2 412 . 96 PHE HZ H 7.109 0.000 1 413 . 96 PHE HD1 H 7.064 0.001 1 414 . 96 PHE HE1 H 7.254 0.000 1 415 . 97 SER H H 8.081 0.000 1 416 . 97 SER HA H 4.961 0.000 1 417 . 98 HIS H H 8.666 0.000 1 418 . 98 HIS HA H 5.034 0.002 1 419 . 98 HIS HB2 H 2.961 0.000 2 420 . 98 HIS HB3 H 2.821 0.000 2 421 . 99 GLU H H 8.745 0.002 1 422 . 99 GLU HA H 5.344 0.000 1 423 . 99 GLU HB2 H 1.944 0.002 2 424 . 99 GLU HB3 H 1.849 0.003 2 425 . 99 GLU HG2 H 2.115 0.000 2 426 . 99 GLU HG3 H 2.024 0.001 2 427 . 100 GLN H H 8.972 0.001 1 428 . 100 GLN HA H 5.034 0.000 1 429 . 100 GLN HG2 H 2.083 0.002 2 430 . 100 GLN HG3 H 1.858 0.001 2 431 . 100 GLN HE21 H 6.458 0.000 2 432 . 100 GLN HE22 H 7.505 0.000 2 433 . 101 GLU H H 8.623 0.000 1 434 . 101 GLU HA H 4.981 0.001 1 435 . 101 GLU HG2 H 2.113 0.008 2 436 . 102 VAL H H 8.597 0.000 1 437 . 102 VAL HA H 4.522 0.000 1 438 . 102 VAL HB H 1.385 0.005 1 439 . 103 LYS H H 8.865 0.000 1 440 . 103 LYS HA H 4.486 0.000 1 441 . 103 LYS HG2 H 1.707 0.000 2 442 . 103 LYS HD2 H 1.639 0.000 2 443 . 103 LYS HE2 H 2.855 0.000 2 444 . 104 GLY H H 8.931 0.001 1 445 . 104 GLY HA2 H 3.980 0.003 2 446 . 104 GLY HA3 H 3.619 0.001 2 447 . 105 ASN H H 8.801 0.000 1 448 . 105 ASN HA H 4.932 0.002 1 449 . 105 ASN HB2 H 3.193 0.000 2 450 . 105 ASN HB3 H 2.875 0.001 2 451 . 105 ASN HD21 H 7.599 0.000 2 452 . 105 ASN HD22 H 6.916 0.000 2 453 . 106 GLU H H 8.028 0.000 1 454 . 106 GLU HA H 5.568 0.000 1 455 . 106 GLU HB2 H 2.343 0.002 2 456 . 106 GLU HB3 H 2.069 0.003 2 457 . 106 GLU HG2 H 2.497 0.000 2 458 . 107 MET H H 8.705 0.002 1 459 . 107 MET HA H 5.026 0.002 1 460 . 107 MET HB2 H 1.460 0.000 2 461 . 107 MET HB3 H 0.229 0.001 2 462 . 107 MET HG2 H 1.842 0.002 2 463 . 108 VAL H H 8.872 0.001 1 464 . 108 VAL HA H 4.629 0.001 1 465 . 108 VAL HB H 1.879 0.006 1 466 . 109 GLU H H 9.175 0.000 1 467 . 109 GLU HA H 5.407 0.000 1 468 . 109 GLU HG2 H 2.074 0.001 2 469 . 109 GLU HG3 H 1.816 0.001 2 470 . 110 THR H H 8.702 0.001 1 471 . 110 THR HA H 4.777 0.000 1 472 . 110 THR HB H 3.799 0.000 1 473 . 111 ILE H H 9.321 0.000 1 474 . 111 ILE HA H 4.800 0.000 1 475 . 111 ILE HB H 1.271 0.000 1 476 . 112 THR H H 9.149 0.001 1 477 . 112 THR HA H 5.592 0.001 1 478 . 112 THR HB H 3.762 0.001 1 479 . 113 PHE H H 8.950 0.001 1 480 . 113 PHE HA H 4.986 0.000 1 481 . 113 PHE HB2 H 3.128 0.000 2 482 . 113 PHE HB3 H 2.747 0.001 2 483 . 113 PHE HD1 H 6.992 0.000 1 484 . 113 PHE HE1 H 7.215 0.000 1 485 . 114 GLY H H 8.345 0.002 1 486 . 114 GLY HA2 H 4.030 0.002 2 487 . 114 GLY HA3 H 3.569 0.000 2 488 . 115 GLY H H 8.346 0.001 1 489 . 115 GLY HA2 H 4.223 0.001 2 490 . 115 GLY HA3 H 3.457 0.002 2 491 . 116 VAL H H 7.919 0.000 1 492 . 116 VAL HA H 4.220 0.000 1 493 . 116 VAL HB H 2.222 0.003 1 494 . 117 THR H H 8.550 0.000 1 495 . 117 THR HA H 5.094 0.000 1 496 . 117 THR HB H 3.741 0.000 1 497 . 118 LEU H H 9.457 0.000 1 498 . 118 LEU HA H 4.768 0.000 1 499 . 118 LEU HB2 H 1.127 0.000 2 500 . 118 LEU HB3 H 0.707 0.003 2 501 . 118 LEU HG H 0.981 0.000 1 502 . 119 ILE H H 7.773 0.001 1 503 . 119 ILE HA H 5.059 0.000 1 504 . 119 ILE HB H 1.591 0.002 1 505 . 120 ARG H H 9.170 0.000 1 506 . 120 ARG HA H 5.119 0.000 1 507 . 120 ARG HG2 H 1.427 0.000 2 508 . 120 ARG HD2 H 2.873 0.000 2 509 . 120 ARG HE H 7.287 0.000 1 510 . 121 ARG H H 8.821 0.000 1 511 . 121 ARG HA H 5.238 0.001 1 512 . 121 ARG HG2 H 1.777 0.001 2 513 . 121 ARG HG3 H 1.415 0.001 2 514 . 121 ARG HD2 H 3.246 0.001 2 515 . 121 ARG HD3 H 2.893 0.001 2 516 . 121 ARG HE H 7.478 0.001 1 517 . 122 SER H H 9.232 0.001 1 518 . 122 SER HA H 5.629 0.000 1 519 . 122 SER HB2 H 3.798 0.002 2 520 . 122 SER HB3 H 3.629 0.003 2 521 . 122 SER HG H 5.905 0.000 1 522 . 123 LYS H H 8.443 0.000 1 523 . 123 LYS HA H 5.699 0.000 1 524 . 123 LYS HB2 H 1.954 0.003 2 525 . 123 LYS HB3 H 1.889 0.000 2 526 . 123 LYS HG2 H 1.579 0.002 2 527 . 123 LYS HD2 H 1.513 0.000 2 528 . 123 LYS HE2 H 2.605 0.004 2 529 . 123 LYS HZ H 6.719 0.000 1 530 . 124 ARG H H 8.217 0.000 1 531 . 124 ARG HA H 3.793 0.001 1 532 . 124 ARG HB2 H 1.243 0.002 2 533 . 124 ARG HB3 H 0.961 0.001 2 534 . 124 ARG HG2 H 0.792 0.001 2 535 . 124 ARG HG3 H 0.599 0.001 2 536 . 124 ARG HD2 H 2.886 0.001 2 537 . 124 ARG HD3 H 2.775 0.003 2 538 . 124 ARG HE H 6.858 0.000 1 539 . 125 VAL H H 8.206 0.002 1 540 . 125 VAL HA H 3.954 0.000 1 541 . 125 VAL HB H 1.928 0.000 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'chicken Lb-FABP' _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 THR H 5 THR HA 7.6 . . 0.1 2 3JHNHA 6 TRP H 6 TRP HA 7.3 . . 0.1 3 3JHNHA 7 GLN H 7 GLN HA 8.6 . . 0.1 4 3JHNHA 11 GLN H 11 GLN HA 7.7 . . 0.1 5 3JHNHA 12 GLU H 12 GLU HA 7.7 . . 0.1 6 3JHNHA 15 GLU H 15 GLU HA 4.2 . . 0.1 7 3JHNHA 16 GLU H 16 GLU HA 5.2 . . 0.1 8 3JHNHA 17 PHE H 17 PHE HA 5.2 . . 0.1 9 3JHNHA 18 LEU H 18 LEU HA 5.4 . . 0.1 10 3JHNHA 21 LEU H 21 LEU HA 5.2 . . 0.1 11 3JHNHA 23 LEU H 23 LEU HA 5.2 . . 0.1 12 3JHNHA 25 GLU H 25 GLU HA 5.4 . . 0.1 13 3JHNHA 26 ASP H 26 ASP HA 3.9 . . 0.1 14 3JHNHA 27 LEU H 27 LEU HA 5.0 . . 0.1 15 3JHNHA 28 ILE H 28 ILE HA 5.2 . . 0.1 16 3JHNHA 29 LYS H 29 LYS HA 5.4 . . 0.1 17 3JHNHA 30 MET H 30 MET HA 5.2 . . 0.1 18 3JHNHA 33 ASP H 33 ASP HA 7.5 . . 0.1 19 3JHNHA 34 ILE H 34 ILE HA 7.7 . . 0.1 20 3JHNHA 37 ILE H 37 ILE HA 5.1 . . 0.1 21 3JHNHA 38 VAL H 38 VAL HA 7.3 . . 0.1 22 3JHNHA 39 GLU H 39 GLU HA 7.4 . . 0.1 23 3JHNHA 40 ILE H 40 ILE HA 8.7 . . 0.1 24 3JHNHA 43 LYS H 43 LYS HA 7.6 . . 0.1 25 3JHNHA 48 VAL H 48 VAL HA 8.8 . . 0.1 26 3JHNHA 49 VAL H 49 VAL HA 8.7 . . 0.1 27 3JHNHA 50 THR H 50 THR HA 7.3 . . 0.1 28 3JHNHA 51 SER H 51 SER HA 7.4 . . 0.1 29 3JHNHA 52 LYS H 52 LYS HA 7.3 . . 0.1 30 3JHNHA 53 THR H 53 THR HA 7.3 . . 0.1 31 3JHNHA 55 ARG H 55 ARG HA 7.6 . . 0.1 32 3JHNHA 57 THR H 57 THR HA 8.7 . . 0.1 33 3JHNHA 58 VAL H 58 VAL HA 7.5 . . 0.1 34 3JHNHA 59 THR H 59 THR HA 7.3 . . 0.1 35 3JHNHA 60 ASN H 60 ASN HA 7.5 . . 0.1 36 3JHNHA 61 SER H 61 SER HA 7.5 . . 0.1 37 3JHNHA 63 THR H 63 THR HA 7.3 . . 0.1 38 3JHNHA 66 LYS H 66 LYS HA 7.5 . . 0.1 39 3JHNHA 68 ALA H 68 ALA HA 7.5 . . 0.1 40 3JHNHA 70 ILE H 70 ILE HA 8.7 . . 0.1 41 3JHNHA 76 LYS H 76 LYS HA 7.6 . . 0.1 42 3JHNHA 78 LEU H 78 LEU HA 7.6 . . 0.1 43 3JHNHA 83 HIS H 83 HIS HA 7.5 . . 0.1 44 3JHNHA 88 LYS H 88 LYS HA 7.6 . . 0.1 45 3JHNHA 90 VAL H 90 VAL HA 7.6 . . 0.1 46 3JHNHA 92 LYS H 92 LYS HA 7.3 . . 0.1 47 3JHNHA 93 SER H 93 SER HA 8.7 . . 0.1 48 3JHNHA 99 GLU H 99 GLU HA 8.7 . . 0.1 49 3JHNHA 100 GLN H 100 GLN HA 8.7 . . 0.1 50 3JHNHA 101 GLU H 101 GLU HA 7.5 . . 0.1 51 3JHNHA 102 VAL H 102 VAL HA 7.6 . . 0.1 52 3JHNHA 105 ASN H 105 ASN HA 7.3 . . 0.1 53 3JHNHA 106 GLU H 106 GLU HA 8.9 . . 0.1 54 3JHNHA 109 GLU H 109 GLU HA 8.7 . . 0.1 55 3JHNHA 111 ILE H 111 ILE HA 7.5 . . 0.1 56 3JHNHA 113 PHE H 113 PHE HA 7.3 . . 0.1 57 3JHNHA 116 VAL H 116 VAL HA 7.5 . . 0.1 58 3JHNHA 117 THR H 117 THR HA 7.5 . . 0.1 59 3JHNHA 118 LEU H 118 LEU HA 7.6 . . 0.1 60 3JHNHA 119 ILE H 119 ILE HA 7.3 . . 0.1 61 3JHNHA 121 ARG H 121 ARG HA 7.5 . . 0.1 62 3JHNHA 122 SER H 122 SER HA 8.6 . . 0.1 63 3JHNHA 123 LYS H 123 LYS HA 7.5 . . 0.1 64 3JHNHA 125 VAL H 125 VAL HA 7.5 . . 0.1 stop_ save_