data_4932 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of wheat nonspecific lipid transfer protein ; _BMRB_accession_number 4932 _BMRB_flat_file_name bmr4932.str _Entry_type original _Submission_date 2000-12-21 _Accession_date 2000-12-21 _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 Caille Anita . . 2 Vovelle Francoise . . 3 Sy Denise . . 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" 511 "coupling constants" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-01-09 original author . stop_ _Original_release_date 2001-01-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H Assigned Chemical Shifts for Wheat ns-LTP.' _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 Caille Anita . . 2 Vovelle Francoise . . 3 Sy Denise . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details ; A NMR study of wheat ns-LTP has been published previously (Gincel E., Simorre J.P., Caille A., Ptak M., Vovelle F., Eur.J.Biochem. 1994, 226, 413-422) ; loop_ _Keyword '4-helix winding' stop_ save_ ################################## # Molecular system description # ################################## save_system_ns-LTP _Saveframe_category molecular_system _Mol_system_name 'nonspecific lipid transfer protein' _Abbreviation_common ns-LTP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'nonspecific lipid transfer protein' $ns-LTP_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ns-LTP_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'non specific lipid transfer protein' _Abbreviation_common ns_LTP _Molecular_mass 9000 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; IDCGHVDSLVRPCLSYVQGG PGPSGQCCDGVKNLHNQARS QSDRQSACNCLKGIARGIHN LNEDNARSIPPKCGVNLPYT ISLNIDCSRV ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 ASP 3 CYS 4 GLY 5 HIS 6 VAL 7 ASP 8 SER 9 LEU 10 VAL 11 ARG 12 PRO 13 CYS 14 LEU 15 SER 16 TYR 17 VAL 18 GLN 19 GLY 20 GLY 21 PRO 22 GLY 23 PRO 24 SER 25 GLY 26 GLN 27 CYS 28 CYS 29 ASP 30 GLY 31 VAL 32 LYS 33 ASN 34 LEU 35 HIS 36 ASN 37 GLN 38 ALA 39 ARG 40 SER 41 GLN 42 SER 43 ASP 44 ARG 45 GLN 46 SER 47 ALA 48 CYS 49 ASN 50 CYS 51 LEU 52 LYS 53 GLY 54 ILE 55 ALA 56 ARG 57 GLY 58 ILE 59 HIS 60 ASN 61 LEU 62 ASN 63 GLU 64 ASP 65 ASN 66 ALA 67 ARG 68 SER 69 ILE 70 PRO 71 PRO 72 LYS 73 CYS 74 GLY 75 VAL 76 ASN 77 LEU 78 PRO 79 TYR 80 THR 81 ILE 82 SER 83 LEU 84 ASN 85 ILE 86 ASP 87 CYS 88 SER 89 ARG 90 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 16415 ns-LTP 100.00 90 100.00 100.00 8.20e-57 BMRB 2065 "phospholipid transfer protein" 100.00 90 100.00 100.00 8.20e-57 BMRB 4383 wheat_ns-LTP 100.00 90 100.00 100.00 8.20e-57 PDB 1BWO "The Crystal Structure Of Wheat Non-Specific Transfer Protein Complexed With Two Molecules Of Phospholipid At 2.1 A Resolution" 100.00 90 100.00 100.00 8.20e-57 PDB 1CZ2 "Solution Structure Of Wheat Ns-Ltp Complexed With Prostaglandin B2" 98.89 90 100.00 100.00 3.85e-56 PDB 1GH1 "Nmr Structures Of Wheat Nonspecific Lipid Transfer Protein" 100.00 90 100.00 100.00 8.20e-57 EMBL CAA45210 "lipid transfer protein [Triticum turgidum subsp. durum]" 100.00 113 100.00 100.00 4.59e-58 EMBL CAH69187 "type 1 non specific lipid transfer protein precursor [Triticum aestivum]" 100.00 116 100.00 100.00 2.89e-58 GB AAB22334 "non-specific phospholipid transfer protein, nsPLTP [Tricum aestivum=wheat, var. Camp Remy, seeds, Peptide, 90 aa]" 100.00 90 100.00 100.00 8.20e-57 GB AAN75627 "lipid transfer protein 1 precursor [Triticum aestivum]" 100.00 116 100.00 100.00 2.89e-58 PIR S22528 "lipid transfer protein precursor - durum wheat (fragment)" 100.00 113 100.00 100.00 4.59e-58 PRF 1814270A "phospholipid transfer protein" 100.00 90 100.00 100.00 8.20e-57 SP P24296 "RecName: Full=Non-specific lipid-transfer protein; Short=LTP; AltName: Full=Phospholipid transfer protein; Short=PLTP; AltName:" 100.00 113 100.00 100.00 4.59e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Fraction $ns-LTP_monomer Wheat 4565 Eukaryota Viridiplantae Triticum aestivum seeds extracellular 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 $ns-LTP_monomer '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 $ns-LTP_monomer 4 mM . 'acetate buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Saveframe_category software _Name UXNMR _Version . loop_ _Task 'data processing' stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Task 'data analysis' stop_ _Details 'C.Bartels (1995)' save_ save_INFIT _Saveframe_category software _Name INFIT _Version . loop_ _Task 'J-coupling analysis' stop_ _Details 'C.Bartels (1995)' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-NOESY_60-ms_mixing_time_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-NOESY 60-ms mixing time' _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-NOESY 60-ms mixing time' _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 5.3 0.2 n/a temperature 308 2 K 'ionic strength' 50 . mM pressure 1 . atm 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_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . $entry_citation $entry_citation 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'nonspecific lipid transfer protein' _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 ILE HA H 4.02 0.03 1 2 . 1 ILE HB H 1.85 0.03 1 3 . 1 ILE HG12 H 1.68 0.03 2 4 . 1 ILE HG13 H 1.30 0.03 2 5 . 1 ILE HG2 H 0.89 0.03 1 6 . 1 ILE HD1 H 0.84 0.03 1 7 . 2 ASP H H 8.51 0.03 1 8 . 2 ASP HA H 4.87 0.03 1 9 . 2 ASP HB2 H 2.83 0.03 2 10 . 2 ASP HB3 H 2.79 0.03 2 11 . 3 CYS H H 9.28 0.03 1 12 . 3 CYS HA H 4.67 0.03 1 13 . 3 CYS HB2 H 3.39 0.03 2 14 . 3 CYS HB3 H 2.99 0.03 1 15 . 4 GLY H H 8.86 0.03 1 16 . 4 GLY HA2 H 3.97 0.03 1 17 . 4 GLY HA3 H 3.97 0.03 1 18 . 5 HIS H H 8.0 0.03 1 19 . 5 HIS HA H 4.58 0.03 1 20 . 5 HIS HB2 H 3.43 0.03 2 21 . 5 HIS HB3 H 3.36 0.03 2 22 . 5 HIS HD2 H 7.10 0.03 1 23 . 5 HIS HE1 H 8.55 0.03 1 24 . 6 VAL H H 7.88 0.03 1 25 . 6 VAL HA H 3.39 0.03 1 26 . 6 VAL HB H 2.29 0.03 1 27 . 6 VAL HG1 H 1.06 0.03 2 28 . 6 VAL HG2 H 0.94 0.03 2 29 . 7 ASP H H 8.64 0.03 1 30 . 7 ASP HA H 4.14 0.03 1 31 . 7 ASP HB2 H 2.84 0.03 2 32 . 7 ASP HB3 H 2.78 0.03 2 33 . 8 SER H H 7.53 0.03 1 34 . 8 SER HA H 4.15 0.03 1 35 . 8 SER HB2 H 4.05 0.03 1 36 . 8 SER HB3 H 4.05 0.03 1 37 . 9 LEU H H 7.66 0.03 1 38 . 9 LEU HA H 4.20 0.03 1 39 . 9 LEU HB2 H 2.10 0.03 2 40 . 9 LEU HB3 H 1.45 0.03 2 41 . 9 LEU HG H 1.68 0.03 1 42 . 9 LEU HD1 H 0.94 0.03 2 43 . 9 LEU HD2 H 0.71 0.03 2 44 . 10 VAL H H 7.51 0.03 1 45 . 10 VAL HA H 4.64 0.03 1 46 . 10 VAL HB H 2.31 0.03 1 47 . 10 VAL HG1 H 0.92 0.03 2 48 . 10 VAL HG2 H 0.87 0.03 2 49 . 11 ARG H H 7.92 0.03 1 50 . 11 ARG HA H 4.25 0.03 1 51 . 11 ARG HB2 H 2.24 0.03 2 52 . 11 ARG HB3 H 1.97 0.03 2 53 . 11 ARG HG2 H 1.79 0.03 1 54 . 11 ARG HG3 H 1.79 0.03 1 55 . 11 ARG HD2 H 3.31 0.03 2 56 . 11 ARG HD3 H 3.22 0.03 2 57 . 11 ARG HE H 7.65 0.03 1 58 . 12 PRO HA H 4.64 0.03 1 59 . 12 PRO HB2 H 2.54 0.03 2 60 . 12 PRO HB3 H 1.31 0.03 2 61 . 12 PRO HG2 H 2.02 0.03 2 62 . 12 PRO HG3 H 1.96 0.03 2 63 . 12 PRO HD2 H 3.76 0.03 2 64 . 12 PRO HD3 H 3.58 0.03 2 65 . 13 CYS H H 8.78 0.03 1 66 . 13 CYS HA H 4.79 0.03 1 67 . 13 CYS HB2 H 3.31 0.03 2 68 . 13 CYS HB3 H 3.21 0.03 2 69 . 14 LEU H H 8.24 0.03 1 70 . 14 LEU HA H 4.01 0.03 1 71 . 14 LEU HB2 H 2.04 0.03 2 72 . 14 LEU HB3 H 1.51 0.03 2 73 . 14 LEU HG H 2.03 0.03 1 74 . 14 LEU HD1 H 0.97 0.03 2 75 . 14 LEU HD2 H 0.76 0.03 2 76 . 15 SER H H 8.66 0.03 1 77 . 15 SER HA H 4.24 0.03 1 78 . 15 SER HB2 H 4.06 0.03 2 79 . 15 SER HB3 H 3.96 0.03 2 80 . 16 TYR H H 7.30 0.03 1 81 . 16 TYR HA H 4.65 0.03 1 82 . 16 TYR HB2 H 3.51 0.03 2 83 . 16 TYR HB3 H 3.15 0.03 2 84 . 16 TYR HD1 H 7.04 0.03 1 85 . 16 TYR HD2 H 7.04 0.03 1 86 . 16 TYR HE1 H 6.61 0.03 1 87 . 16 TYR HE2 H 6.61 0.03 1 88 . 17 VAL H H 7.97 0.03 1 89 . 17 VAL HA H 3.75 0.03 1 90 . 17 VAL HB H 2.45 0.03 1 91 . 17 VAL HG1 H 1.10 0.03 2 92 . 17 VAL HG2 H 1.03 0.03 2 93 . 18 GLN H H 7.61 0.03 1 94 . 18 GLN HA H 4.69 0.03 1 95 . 18 GLN HB2 H 2.43 0.03 2 96 . 18 GLN HB3 H 2.08 0.03 2 97 . 18 GLN HG2 H 2.43 0.03 2 98 . 18 GLN HG3 H 2.37 0.03 2 99 . 18 GLN HE21 H 7.15 0.03 2 100 . 18 GLN HE22 H 6.95 0.03 2 101 . 19 GLY H H 7.74 0.03 1 102 . 19 GLY HA2 H 4.61 0.03 2 103 . 19 GLY HA3 H 3.50 0.03 2 104 . 20 GLY H H 8.33 0.03 1 105 . 20 GLY HA2 H 4.46 0.03 2 106 . 20 GLY HA3 H 3.82 0.03 2 107 . 21 PRO HA H 4.73 0.03 1 108 . 21 PRO HB2 H 2.35 0.03 2 109 . 21 PRO HB3 H 1.92 0.03 2 110 . 21 PRO HG2 H 2.07 0.03 2 111 . 21 PRO HG3 H 2.03 0.03 2 112 . 21 PRO HD2 H 3.66 0.03 1 113 . 21 PRO HD3 H 3.66 0.03 1 114 . 22 GLY H H 8.18 0.03 1 115 . 22 GLY HA2 H 3.92 0.03 2 116 . 22 GLY HA3 H 3.21 0.03 2 117 . 23 PRO HA H 3.82 0.03 1 118 . 23 PRO HB2 H 1.83 0.03 2 119 . 23 PRO HB3 H 1.79 0.03 2 120 . 23 PRO HG2 H 1.83 0.03 2 121 . 23 PRO HG3 H 1.56 0.03 2 122 . 23 PRO HD2 H 3.35 0.03 2 123 . 23 PRO HD3 H 2.86 0.03 2 124 . 24 SER H H 8.99 0.03 1 125 . 24 SER HA H 4.44 0.03 1 126 . 24 SER HB2 H 4.44 0.03 2 127 . 24 SER HB3 H 4.18 0.03 2 128 . 24 SER HG H 5.67 0.03 1 129 . 25 GLY H H 9.04 0.03 1 130 . 25 GLY HA2 H 3.96 0.03 2 131 . 25 GLY HA3 H 3.82 0.03 2 132 . 26 GLN H H 8.37 0.03 1 133 . 26 GLN HA H 4.20 0.03 1 134 . 26 GLN HB2 H 2.10 0.03 2 135 . 26 GLN HB3 H 2.05 0.03 2 136 . 26 GLN HG2 H 2.60 0.03 1 137 . 26 GLN HG3 H 2.60 0.03 1 138 . 26 GLN HE21 H 7.39 0.03 2 139 . 26 GLN HE22 H 6.93 0.03 2 140 . 27 CYS H H 8.00 0.03 1 141 . 27 CYS HA H 4.37 0.03 1 142 . 27 CYS HB2 H 3.36 0.03 2 143 . 27 CYS HB3 H 2.87 0.03 2 144 . 28 CYS H H 8.23 0.03 1 145 . 28 CYS HA H 4.73 0.03 1 146 . 28 CYS HB2 H 3.13 0.03 2 147 . 28 CYS HB3 H 2.89 0.03 2 148 . 29 ASP H H 8.90 0.03 1 149 . 29 ASP HA H 4.45 0.03 1 150 . 29 ASP HB2 H 2.77 0.03 2 151 . 29 ASP HB3 H 2.69 0.03 2 152 . 30 GLY H H 8.03 0.03 1 153 . 30 GLY HA2 H 4.34 0.03 2 154 . 30 GLY HA3 H 3.95 0.03 2 155 . 31 VAL H H 8.31 0.03 1 156 . 31 VAL HA H 3.80 0.03 1 157 . 31 VAL HB H 2.24 0.03 1 158 . 31 VAL HG1 H 1.10 0.03 2 159 . 31 VAL HG2 H 0.91 0.03 2 160 . 32 LYS H H 8.48 0.03 1 161 . 32 LYS HA H 3.95 0.03 1 162 . 32 LYS HB2 H 1.99 0.03 2 163 . 32 LYS HB3 H 1.95 0.03 2 164 . 32 LYS HG2 H 1.56 0.03 2 165 . 32 LYS HG3 H 1.37 0.03 2 166 . 32 LYS HD2 H 1.72 0.03 1 167 . 32 LYS HD3 H 1.72 0.03 1 168 . 32 LYS HE2 H 2.95 0.03 2 169 . 32 LYS HE3 H 2.93 0.03 2 170 . 33 ASN H H 8.26 0.03 1 171 . 33 ASN HA H 4.56 0.03 1 172 . 33 ASN HB2 H 3.07 0.03 2 173 . 33 ASN HB3 H 2.78 0.03 2 174 . 33 ASN HD21 H 7.23 0.03 2 175 . 33 ASN HD22 H 6.98 0.03 2 176 . 34 LEU H H 8.56 0.03 1 177 . 34 LEU HA H 3.89 0.03 1 178 . 34 LEU HB2 H 2.18 0.03 2 179 . 34 LEU HB3 H 1.55 0.03 2 180 . 34 LEU HG H 1.83 0.03 1 181 . 34 LEU HD1 H 0.99 0.03 1 182 . 34 LEU HD2 H 0.99 0.03 1 183 . 35 HIS H H 8.30 0.03 1 184 . 35 HIS HA H 4.33 0.03 1 185 . 35 HIS HB2 H 3.35 0.03 2 186 . 35 HIS HB3 H 3.03 0.03 2 187 . 35 HIS HD2 H 7.10 0.03 1 188 . 35 HIS HE1 H 8.05 0.03 1 189 . 36 ASN H H 7.91 0.03 1 190 . 36 ASN HA H 4.40 0.03 1 191 . 36 ASN HB2 H 3.03 0.03 2 192 . 36 ASN HB3 H 2.95 0.03 2 193 . 36 ASN HD21 H 7.75 0.03 2 194 . 36 ASN HD22 H 6.96 0.03 2 195 . 37 GLN H H 7.97 0.03 1 196 . 37 GLN HA H 4.32 0.03 1 197 . 37 GLN HB2 H 2.19 0.03 2 198 . 37 GLN HB3 H 1.99 0.03 2 199 . 37 GLN HG2 H 2.65 0.03 2 200 . 37 GLN HG3 H 2.49 0.03 2 201 . 37 GLN HE21 H 7.39 0.03 2 202 . 37 GLN HE22 H 6.93 0.03 2 203 . 38 ALA H H 7.99 0.03 1 204 . 38 ALA HA H 4.65 0.03 1 205 . 38 ALA HB H 1.18 0.03 1 206 . 39 ARG H H 8.30 0.03 1 207 . 39 ARG HA H 4.40 0.03 1 208 . 39 ARG HB2 H 1.88 0.03 2 209 . 39 ARG HB3 H 1.81 0.03 2 210 . 39 ARG HG2 H 1.60 0.03 2 211 . 39 ARG HG3 H 1.53 0.03 2 212 . 39 ARG HD2 H 3.20 0.03 1 213 . 39 ARG HD3 H 3.20 0.03 1 214 . 39 ARG HE H 7.08 0.03 1 215 . 40 SER H H 8.80 0.03 1 216 . 40 SER HA H 4.56 0.03 1 217 . 40 SER HB2 H 4.32 0.03 2 218 . 40 SER HB3 H 4.08 0.03 2 219 . 41 GLN H H 9.15 0.03 1 220 . 41 GLN HA H 3.88 0.03 1 221 . 41 GLN HB2 H 2.31 0.03 2 222 . 41 GLN HB3 H 2.19 0.03 2 223 . 41 GLN HG2 H 2.53 0.03 2 224 . 41 GLN HG3 H 2.33 0.03 2 225 . 41 GLN HE21 H 7.77 0.03 2 226 . 41 GLN HE22 H 6.87 0.03 2 227 . 42 SER H H 8.56 0.03 1 228 . 42 SER HA H 4.20 0.03 1 229 . 42 SER HB2 H 3.92 0.03 2 230 . 42 SER HB3 H 3.88 0.03 2 231 . 43 ASP H H 7.87 0.03 1 232 . 43 ASP HA H 4.54 0.03 1 233 . 43 ASP HB2 H 2.88 0.03 2 234 . 43 ASP HB3 H 2.43 0.03 2 235 . 44 ARG H H 8.68 0.03 1 236 . 44 ARG HA H 4.00 0.03 1 237 . 44 ARG HB2 H 2.10 0.03 2 238 . 44 ARG HB3 H 1.70 0.03 2 239 . 44 ARG HG2 H 1.98 0.03 2 240 . 44 ARG HG3 H 1.70 0.03 2 241 . 44 ARG HD2 H 3.48 0.03 2 242 . 44 ARG HD3 H 3.18 0.03 2 243 . 44 ARG HE H 8.45 0.03 1 244 . 44 ARG HH11 H 6.93 0.03 2 245 . 44 ARG HH21 H 6.93 0.03 2 246 . 45 GLN H H 8.24 0.03 1 247 . 45 GLN HA H 3.78 0.03 1 248 . 45 GLN HB2 H 2.14 0.03 2 249 . 45 GLN HB3 H 2.04 0.03 2 250 . 45 GLN HG2 H 2.60 0.03 1 251 . 45 GLN HG3 H 2.60 0.03 1 252 . 45 GLN HE21 H 7.58 0.03 2 253 . 45 GLN HE22 H 6.66 0.03 2 254 . 46 SER H H 8.14 0.03 1 255 . 46 SER HA H 4.34 0.03 1 256 . 46 SER HB2 H 4.12 0.03 2 257 . 46 SER HB3 H 4.01 0.03 2 258 . 47 ALA H H 8.70 0.03 1 259 . 47 ALA HA H 3.75 0.03 1 260 . 47 ALA HB H 1.42 0.03 1 261 . 48 CYS H H 7.97 0.03 1 262 . 48 CYS HA H 3.58 0.03 1 263 . 48 CYS HB2 H 3.28 0.03 2 264 . 48 CYS HB3 H 2.08 0.03 2 265 . 49 ASN H H 8.26 0.03 1 266 . 49 ASN HA H 4.50 0.03 1 267 . 49 ASN HB2 H 2.91 0.03 2 268 . 49 ASN HB3 H 2.77 0.03 2 269 . 49 ASN HD21 H 7.31 0.03 2 270 . 49 ASN HD22 H 7.15 0.03 2 271 . 50 CYS H H 8.66 0.03 1 272 . 50 CYS HA H 4.60 0.03 1 273 . 50 CYS HB2 H 3.22 0.03 2 274 . 50 CYS HB3 H 3.08 0.03 2 275 . 51 LEU H H 8.38 0.03 1 276 . 51 LEU HA H 4.03 0.03 1 277 . 51 LEU HB2 H 2.12 0.03 2 278 . 51 LEU HB3 H 1.50 0.03 2 279 . 51 LEU HG H 1.90 0.03 1 280 . 51 LEU HD1 H 0.82 0.03 2 281 . 51 LEU HD2 H 0.76 0.03 2 282 . 52 LYS H H 8.37 0.03 1 283 . 52 LYS HA H 4.28 0.03 1 284 . 52 LYS HB2 H 2.06 0.03 2 285 . 52 LYS HB3 H 1.99 0.03 2 286 . 52 LYS HG2 H 1.91 0.03 2 287 . 52 LYS HG3 H 1.63 0.03 2 288 . 52 LYS HD2 H 1.89 0.03 1 289 . 52 LYS HD3 H 1.89 0.03 1 290 . 52 LYS HE2 H 3.15 0.03 2 291 . 52 LYS HE3 H 3.12 0.03 2 292 . 53 GLY H H 7.86 0.03 1 293 . 53 GLY HA2 H 3.97 0.03 2 294 . 53 GLY HA3 H 3.83 0.03 2 295 . 54 ILE H H 7.77 0.03 1 296 . 54 ILE HA H 3.74 0.03 1 297 . 54 ILE HB H 1.94 0.03 1 298 . 54 ILE HG12 H 1.78 0.03 1 299 . 54 ILE HG13 H 1.13 0.03 2 300 . 54 ILE HG2 H 0.84 0.03 1 301 . 54 ILE HD1 H 0.79 0.03 1 302 . 55 ALA H H 8.14 0.03 1 303 . 55 ALA HA H 3.69 0.03 1 304 . 55 ALA HB H 1.36 0.03 1 305 . 56 ARG H H 7.74 0.03 1 306 . 56 ARG HA H 3.97 0.03 1 307 . 56 ARG HB2 H 1.96 0.03 1 308 . 56 ARG HB3 H 1.96 0.03 1 309 . 56 ARG HG2 H 1.95 0.03 2 310 . 56 ARG HG3 H 1.75 0.03 2 311 . 56 ARG HD2 H 3.29 0.03 2 312 . 56 ARG HD3 H 3.25 0.03 2 313 . 56 ARG HE H 7.33 0.03 1 314 . 57 GLY H H 7.53 0.03 1 315 . 57 GLY HA2 H 4.29 0.03 2 316 . 57 GLY HA3 H 3.80 0.03 2 317 . 58 ILE H H 7.25 0.03 1 318 . 58 ILE HA H 4.17 0.03 1 319 . 58 ILE HB H 1.95 0.03 1 320 . 58 ILE HG12 H 1.62 0.03 2 321 . 58 ILE HG13 H 1.19 0.03 2 322 . 58 ILE HG2 H 0.79 0.03 1 323 . 58 ILE HD1 H 0.70 0.03 1 324 . 59 HIS H H 8.74 0.03 1 325 . 59 HIS HA H 4.62 0.03 1 326 . 59 HIS HB2 H 3.22 0.03 1 327 . 59 HIS HB3 H 3.22 0.03 1 328 . 59 HIS HD2 H 7.31 0.03 1 329 . 60 ASN H H 8.65 0.03 1 330 . 60 ASN HA H 4.51 0.03 1 331 . 60 ASN HB2 H 2.88 0.03 2 332 . 60 ASN HB3 H 2.81 0.03 2 333 . 60 ASN HD21 H 7.52 0.03 2 334 . 60 ASN HD22 H 6.82 0.03 2 335 . 61 LEU H H 7.61 0.03 1 336 . 61 LEU HA H 3.87 0.03 1 337 . 61 LEU HB2 H 1.76 0.03 2 338 . 61 LEU HB3 H 1.48 0.03 2 339 . 61 LEU HG H 1.42 0.03 1 340 . 61 LEU HD1 H 0.91 0.03 1 341 . 61 LEU HD2 H 0.91 0.03 1 342 . 62 ASN H H 9.04 0.03 1 343 . 62 ASN HA H 4.80 0.03 1 344 . 62 ASN HB2 H 2.86 0.03 2 345 . 62 ASN HB3 H 2.50 0.03 2 346 . 62 ASN HD21 H 7.49 0.03 2 347 . 62 ASN HD22 H 6.87 0.03 2 348 . 63 GLU H H 8.67 0.03 1 349 . 63 GLU HA H 3.98 0.03 1 350 . 63 GLU HB2 H 2.10 0.03 2 351 . 63 GLU HB3 H 1.99 0.03 2 352 . 63 GLU HG2 H 2.38 0.03 2 353 . 63 GLU HG3 H 2.31 0.03 2 354 . 64 ASP H H 8.08 0.03 1 355 . 64 ASP HA H 4.40 0.03 1 356 . 64 ASP HB2 H 2.81 0.03 2 357 . 64 ASP HB3 H 2.69 0.03 2 358 . 65 ASN H H 8.22 0.03 1 359 . 65 ASN HA H 4.16 0.03 1 360 . 65 ASN HB2 H 2.43 0.03 2 361 . 65 ASN HB3 H 1.07 0.03 2 362 . 65 ASN HD21 H 6.97 0.03 2 363 . 65 ASN HD22 H 6.83 0.03 2 364 . 66 ALA H H 8.32 0.03 1 365 . 66 ALA HA H 3.88 0.03 1 366 . 66 ALA HB H 1.62 0.03 1 367 . 67 ARG H H 8.75 0.03 1 368 . 67 ARG HA H 4.10 0.03 1 369 . 67 ARG HB2 H 2.07 0.03 2 370 . 67 ARG HB3 H 1.98 0.03 2 371 . 67 ARG HG2 H 1.90 0.03 2 372 . 67 ARG HG3 H 1.76 0.03 2 373 . 67 ARG HD2 H 3.25 0.03 1 374 . 67 ARG HD3 H 3.25 0.03 1 375 . 67 ARG HE H 7.45 0.03 1 376 . 68 SER H H 7.72 0.03 1 377 . 68 SER HA H 4.53 0.03 1 378 . 68 SER HB2 H 4.38 0.03 2 379 . 68 SER HB3 H 4.10 0.03 2 380 . 69 ILE H H 7.43 0.03 1 381 . 69 ILE HA H 3.82 0.03 1 382 . 69 ILE HB H 2.16 0.03 1 383 . 69 ILE HG12 H 2.50 0.03 2 384 . 69 ILE HG13 H 1.01 0.03 2 385 . 69 ILE HG2 H 0.97 0.03 1 386 . 69 ILE HD1 H 1.10 0.03 1 387 . 70 PRO HA H 4.36 0.03 1 388 . 70 PRO HB2 H 2.49 0.03 1 389 . 70 PRO HB3 H 2.36 0.03 1 390 . 70 PRO HG2 H 2.37 0.03 1 391 . 70 PRO HG3 H 1.76 0.03 1 392 . 70 PRO HD2 H 3.77 0.03 1 393 . 70 PRO HD3 H 3.74 0.03 1 394 . 71 PRO HA H 4.45 0.03 1 395 . 71 PRO HB2 H 2.24 0.03 2 396 . 71 PRO HB3 H 2.00 0.03 2 397 . 71 PRO HG2 H 2.44 0.03 2 398 . 71 PRO HG3 H 2.17 0.03 2 399 . 71 PRO HD2 H 3.66 0.03 2 400 . 71 PRO HD3 H 3.63 0.03 2 401 . 72 LYS H H 8.27 0.03 1 402 . 72 LYS HA H 4.17 0.03 1 403 . 72 LYS HB2 H 1.99 0.03 2 404 . 72 LYS HB3 H 1.67 0.03 2 405 . 72 LYS HG2 H 1.68 0.03 2 406 . 72 LYS HG3 H 1.53 0.03 2 407 . 72 LYS HD2 H 1.68 0.03 1 408 . 72 LYS HD3 H 1.68 0.03 1 409 . 72 LYS HE2 H 3.12 0.03 2 410 . 72 LYS HE3 H 3.06 0.03 2 411 . 73 CYS H H 8.29 0.03 1 412 . 73 CYS HA H 4.87 0.03 1 413 . 73 CYS HB2 H 2.95 0.03 2 414 . 73 CYS HB3 H 2.85 0.03 2 415 . 74 GLY H H 7.98 0.03 1 416 . 74 GLY HA2 H 3.97 0.03 2 417 . 74 GLY HA3 H 3.84 0.03 2 418 . 75 VAL H H 8.03 0.03 1 419 . 75 VAL HA H 4.22 0.03 1 420 . 75 VAL HB H 1.52 0.03 1 421 . 75 VAL HG1 H 0.68 0.03 2 422 . 75 VAL HG2 H 0.67 0.03 2 423 . 76 ASN H H 8.55 0.03 1 424 . 76 ASN HA H 4.66 0.03 1 425 . 76 ASN HB2 H 2.82 0.03 2 426 . 76 ASN HB3 H 2.58 0.03 2 427 . 76 ASN HD21 H 7.46 0.03 2 428 . 76 ASN HD22 H 6.81 0.03 2 429 . 77 LEU H H 7.27 0.03 1 430 . 77 LEU HA H 4.54 0.03 1 431 . 77 LEU HB2 H 1.63 0.03 2 432 . 77 LEU HB3 H 0.98 0.03 2 433 . 77 LEU HG H 0.79 0.03 1 434 . 77 LEU HD1 H 0.83 0.03 2 435 . 77 LEU HD2 H 0.69 0.03 2 436 . 78 PRO HA H 4.66 0.03 1 437 . 78 PRO HB2 H 2.47 0.03 2 438 . 78 PRO HB3 H 2.21 0.03 2 439 . 78 PRO HG2 H 2.31 0.03 2 440 . 78 PRO HG3 H 1.92 0.03 2 441 . 78 PRO HD2 H 3.99 0.03 2 442 . 78 PRO HD3 H 3.36 0.03 2 443 . 79 TYR H H 6.67 0.03 1 444 . 79 TYR HA H 4.69 0.03 1 445 . 79 TYR HB2 H 3.16 0.03 2 446 . 79 TYR HB3 H 3.14 0.03 2 447 . 79 TYR HD1 H 6.72 0.03 1 448 . 79 TYR HD2 H 6.72 0.03 1 449 . 79 TYR HE1 H 6.60 0.03 1 450 . 79 TYR HE2 H 6.60 0.03 1 451 . 80 THR H H 6.80 0.03 1 452 . 80 THR HA H 4.33 0.03 1 453 . 80 THR HB H 4.21 0.03 1 454 . 80 THR HG2 H 0.92 0.03 1 455 . 81 ILE H H 7.99 0.03 1 456 . 81 ILE HA H 3.80 0.03 1 457 . 81 ILE HB H 1.76 0.03 1 458 . 81 ILE HG12 H 1.69 0.03 2 459 . 81 ILE HG13 H 0.97 0.03 2 460 . 81 ILE HG2 H 0.84 0.03 1 461 . 81 ILE HD1 H 0.84 0.03 1 462 . 82 SER H H 6.93 0.03 1 463 . 82 SER HA H 4.56 0.03 1 464 . 82 SER HB2 H 3.89 0.03 2 465 . 82 SER HB3 H 3.12 0.03 2 466 . 83 LEU H H 9.10 0.03 1 467 . 83 LEU HA H 4.42 0.03 1 468 . 83 LEU HB2 H 1.69 0.03 2 469 . 83 LEU HB3 H 1.61 0.03 2 470 . 83 LEU HG H 1.61 0.03 1 471 . 83 LEU HD1 H 0.97 0.03 1 472 . 83 LEU HD2 H 0.90 0.03 1 473 . 84 ASN H H 8.64 0.03 1 474 . 84 ASN HA H 4.89 0.03 1 475 . 84 ASN HB2 H 2.89 0.03 2 476 . 84 ASN HB3 H 2.55 0.03 2 477 . 84 ASN HD21 H 7.52 0.03 2 478 . 84 ASN HD22 H 6.88 0.03 2 479 . 85 ILE H H 7.33 0.03 1 480 . 85 ILE HA H 4.19 0.03 1 481 . 85 ILE HB H 1.84 0.03 1 482 . 85 ILE HG12 H 1.44 0.03 2 483 . 85 ILE HG13 H 1.21 0.03 2 484 . 85 ILE HG2 H 0.93 0.03 1 485 . 85 ILE HD1 H 1.08 0.03 1 486 . 86 ASP H H 8.40 0.03 1 487 . 86 ASP HA H 4.86 0.03 1 488 . 86 ASP HB2 H 2.94 0.03 2 489 . 86 ASP HB3 H 2.61 0.03 2 490 . 87 CYS H H 8.67 0.03 1 491 . 87 CYS HA H 4.70 0.03 1 492 . 87 CYS HB2 H 3.30 0.03 2 493 . 87 CYS HB3 H 2.86 0.03 2 494 . 88 SER H H 8.59 0.03 1 495 . 88 SER HA H 4.38 0.03 1 496 . 88 SER HB2 H 4.06 0.03 2 497 . 88 SER HB3 H 3.95 0.03 2 498 . 89 ARG H H 7.40 0.03 1 499 . 89 ARG HA H 4.64 0.03 1 500 . 89 ARG HB2 H 2.17 0.03 2 501 . 89 ARG HB3 H 1.66 0.03 2 502 . 89 ARG HG2 H 1.55 0.03 1 503 . 89 ARG HG3 H 1.55 0.03 1 504 . 89 ARG HD2 H 3.21 0.03 2 505 . 89 ARG HD3 H 3.18 0.03 2 506 . 89 ARG HE H 7.13 0.03 1 507 . 90 VAL H H 6.84 0.03 1 508 . 90 VAL HA H 4.30 0.03 1 509 . 90 VAL HB H 2.44 0.03 1 510 . 90 VAL HG1 H 1.10 0.03 2 511 . 90 VAL HG2 H 0.94 0.03 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'nonspecific lipid transfer protein' _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 6 VAL H 6 VAL HA 4.88 . . 0.19 2 3JHNHA 7 ASP H 7 ASP HA 3.64 . . 0.09 3 3JHNHA 8 SER H 8 SER HA 4.16 . . 0.13 4 3JHNHA 9 LEU H 9 LEU HA 5.44 . . 0.06 5 3JHNHA 10 VAL H 10 VAL HA 9.46 . . 0.08 6 3JHNHA 11 ARG H 11 ARG HA 3.55 . . 0.09 7 3JHNHA 13 CYS H 13 CYS HA 8.80 . . 0.06 8 3JHNHA 14 LEU H 14 LEU HA 3.66 . . 0.14 9 3JHNHA 15 SER H 15 SER HA 3.54 . . 0.21 10 3JHNHA 16 TYR H 16 TYR HA 6.17 . . 0.07 11 3JHNHA 17 VAL H 17 VAL HA 6.22 . . 0.07 12 3JHNHA 18 GLN H 18 GLN HA 8.76 . . 0.06 13 3JHNHA 24 SER H 24 SER HA 4.92 . . 0.10 14 3JHNHA 26 GLN H 26 GLN HA 4.81 . . 0.06 15 3JHNHA 27 CYS H 27 CYS HA 5.34 . . 0.07 16 3JHNHA 28 CYS H 28 CYS HA 3.96 . . 0.13 17 3JHNHA 29 ASP H 29 ASP HA 4.14 . . 0.11 18 3JHNHA 31 VAL H 31 VAL HA 5.61 . . 0.06 19 3JHNHA 32 LYS H 32 LYS HA 4.89 . . 0.08 20 3JHNHA 33 ASN H 33 ASN HA 5.05 . . 0.07 21 3JHNHA 34 LEU H 34 LEU HA 3.99 . . 0.16 22 3JHNHA 35 HIS H 35 HIS HA 3.61 . . 0.17 23 3JHNHA 36 ASN H 36 ASN HA 5.84 . . 0.08 24 3JHNHA 37 GLN H 37 GLN HA 8.03 . . 0.06 25 3JHNHA 38 ALA H 38 ALA HA 8.96 . . 0.07 26 3JHNHA 39 ARG H 39 ARG HA 9.23 . . 0.06 27 3JHNHA 40 SER H 40 SER HA 6.58 . . 0.06 28 3JHNHA 41 GLN H 41 GLN HA 3.86 . . 0.07 29 3JHNHA 42 SER H 42 SER HA 4.21 . . 0.09 30 3JHNHA 43 ASP H 43 ASP HA 5.73 . . 0.04 31 3JHNHA 45 GLN H 45 GLN HA 4.68 . . 0.19 32 3JHNHA 46 SER H 46 SER HA 4.88 . . 0.13 33 3JHNHA 47 ALA H 47 ALA HA 3.98 . . 0.10 34 3JHNHA 48 CYS H 48 CYS HA 3.74 . . 0.07 35 3JHNHA 49 ASN H 49 ASN HA 4.67 . . 0.10 36 3JHNHA 51 LEU H 51 LEU HA 4.97 . . 0.13 37 3JHNHA 52 LYS H 52 LYS HA 4.74 . . 0.15 38 3JHNHA 54 ILE H 54 ILE HA 6.21 . . 0.13 39 3JHNHA 55 ALA H 55 ALA HA 3.86 . . 0.16 40 3JHNHA 56 ARG H 56 ARG HA 3.91 . . 0.15 41 3JHNHA 58 ILE H 58 ILE HA 9.05 . . 0.05 42 3JHNHA 59 HIS H 59 HIS HA 6.07 . . 1.81 43 3JHNHA 60 ASN H 60 ASN HA 8.87 . . 0.07 44 3JHNHA 61 LEU H 61 LEU HA 5.17 . . 0.06 45 3JHNHA 62 ASN H 62 ASN HA 8.90 . . 0.06 46 3JHNHA 63 GLU H 63 GLU HA 4.62 . . 0.09 47 3JHNHA 64 ASP H 64 ASP HA 5.87 . . 0.05 48 3JHNHA 65 ASN H 65 ASN HA 5.36 . . 0.05 49 3JHNHA 66 ALA H 66 ALA HA 3.51 . . 0.21 50 3JHNHA 67 ARG H 67 ARG HA 4.43 . . 0.14 51 3JHNHA 68 SER H 68 SER HA 7.19 . . 0.06 52 3JHNHA 69 ILE H 69 ILE HA 3.68 . . 0.25 53 3JHNHA 72 LYS H 72 LYS HA 5.77 . . 0.05 54 3JHNHA 73 CYS H 73 CYS HA 8.13 . . 0.06 55 3JHNHA 75 VAL H 75 VAL HA 10.10 . . 0.06 56 3JHNHA 76 ASN H 76 ASN HA 7.77 . . 0.06 57 3JHNHA 77 LEU H 77 LEU HA 8.39 . . 0.06 58 3JHNHA 79 TYR H 79 TYR HA 7.41 . . 0.05 59 3JHNHA 80 THR H 80 THR HA 5.48 . . 0.13 60 3JHNHA 81 ILE H 81 ILE HA 8.66 . . 0.12 61 3JHNHA 82 SER H 82 SER HA 8.57 . . 0.07 62 3JHNHA 83 LEU H 83 LEU HA 7.79 . . 0.07 63 3JHNHA 84 ASN H 84 ASN HA 9.51 . . 0.07 64 3JHNHA 85 ILE H 85 ILE HA 7.84 . . 0.06 65 3JHNHA 86 ASP H 86 ASP HA 9.22 . . 0.06 66 3JHNHA 87 CYS H 87 CYS HA 6.04 . . 0.10 67 3JHNHA 88 SER H 88 SER HA 7.23 . . 0.06 68 3JHNHA 89 ARG H 89 ARG HA 10.32 . . 0.05 69 3JHNHA 90 VAL H 90 VAL HA 9.49 . . 0.05 stop_ save_