data_4142 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments of the Complex between Palmitate and a Non-Specific Lipid Transfer Protein (ns-LTP1) Isolated from Barley Seeds ; _BMRB_accession_number 4142 _BMRB_flat_file_name bmr4142.str _Entry_type original _Submission_date 1998-05-18 _Accession_date 1998-05-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The protein residues are reported first, followed by the ligand residue named PAL ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lerche Mathilde H. . 2 Poulsen Flemming M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 507 "13C chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-03-01 original author . stop_ _Original_release_date 1999-03-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Lerche, M. H., and Poulsen, F. M., "Assignments of 1H and 13C Resonances in the Complex of Palmitate and a Non-specific Lipid Transfer Protein (ns-LTP) Isolated from Barley Seeds," J. Biomol. NMR. 12, 571-572 (1998). ; _Citation_title ; Assignments of 1H and 13C Resonances in the Complex of Palmitate and a Non-specific Lipid Transfer Protein (ns-LTP) Isolated from Barley Seeds. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99079127 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lerche Mathilde H. . 2 Poulsen Flemming M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 12 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 571 _Page_last 572 _Year 1998 _Details . loop_ _Keyword '1H assignment' complex ligand 'lipid transfer protein (LTP)' NMR 'non-specific lipid transfer protein (ns-LTP1)' protein stop_ save_ ################################## # Molecular system description # ################################## save_system_ns-LTP1 _Saveframe_category molecular_system _Mol_system_name ns-LTP1 _Abbreviation_common ns-LTP1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ns-LTP1 $ns-LTP1 'Palmitic acid' $PLM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function ; unknown, possible role in the plant defense against pathogens or in the formation of cutin layers. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ns-LTP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LTP _Abbreviation_common ns-LTP1 _Molecular_mass 9694 _Mol_thiol_state . _Details ; The peptide bond between residues 22 and 23 is in the cis configuration. ; ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; LNCGQVDSKMKPCLTYVQGG PGPSGECCNGVRDLHNQAQS SGDRQTVCNCLKGIARGIHN LNLNNAASIPSKCNVNVPYT ISPDIDCSRIY ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 ASN 3 CYS 4 GLY 5 GLN 6 VAL 7 ASP 8 SER 9 LYS 10 MET 11 LYS 12 PRO 13 CYS 14 LEU 15 THR 16 TYR 17 VAL 18 GLN 19 GLY 20 GLY 21 PRO 22 GLY 23 PRO 24 SER 25 GLY 26 GLU 27 CYS 28 CYS 29 ASN 30 GLY 31 VAL 32 ARG 33 ASP 34 LEU 35 HIS 36 ASN 37 GLN 38 ALA 39 GLN 40 SER 41 SER 42 GLY 43 ASP 44 ARG 45 GLN 46 THR 47 VAL 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 LEU 64 ASN 65 ASN 66 ALA 67 ALA 68 SER 69 ILE 70 PRO 71 SER 72 LYS 73 CYS 74 ASN 75 VAL 76 ASN 77 VAL 78 PRO 79 TYR 80 THR 81 ILE 82 SER 83 PRO 84 ASP 85 ILE 86 ASP 87 CYS 88 SER 89 ARG 90 ILE 91 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 15143 nsLTP1b 100.00 91 100.00 100.00 3.62e-58 PDB 1BE2 "Lipid Transfer Protein Complexed With Palmitate, Nmr, 10 Structures" 98.90 91 100.00 100.00 4.49e-57 PDB 1JTB "Lipid Transfer Protein Complexed With Palmitoyl Coenzyme A, Nmr, 16 Structures" 98.90 91 100.00 100.00 4.49e-57 PDB 1LIP "Barley Lipid Transfer Protein (Nmr, 4 Structures)" 98.90 91 100.00 100.00 4.49e-57 PDB 1MID "Non-Specific Lipid Transfer Protein 1 From Barley In Complex With L-Alfa-Lysophosphatidylcholine, Laudoyl" 100.00 91 100.00 100.00 3.62e-58 PDB 3GSH "Three-Dimensional Structure Of A Post Translational Modified Barley Ltp1" 100.00 91 100.00 100.00 3.62e-58 DBJ BAK05317 "predicted protein [Hordeum vulgare subsp. vulgare]" 100.00 117 100.00 100.00 1.46e-59 EMBL CAA28805 "unnamed protein product [Hordeum vulgare]" 100.00 117 100.00 100.00 1.52e-59 EMBL CAA41946 "lipid transfer protein [Hordeum vulgare subsp. vulgare]" 100.00 117 100.00 100.00 1.52e-59 EMBL CAA42832 "LTP 1, partial [Hordeum vulgare]" 98.90 134 98.89 98.89 2.08e-58 EMBL CAP16136 "non-specific lipid transport protein 1 precursor [Hordeum vulgare]" 100.00 117 100.00 100.00 1.52e-59 GB AAA32970 "amylase/protease inhibitor [Hordeum vulgare]" 100.00 117 100.00 100.00 1.52e-59 SP P07597 "RecName: Full=Non-specific lipid-transfer protein 1; Short=LTP 1; AltName: Full=Probable amylase/protease inhibitor; Flags: Pre" 100.00 117 100.00 100.00 1.52e-59 stop_ save_ ############# # Ligands # ############# save_PLM _Saveframe_category ligand _Mol_type non-polymer _Name_common "PLM (PALMITIC ACID)" _BMRB_code . _PDB_code PLM _Molecular_mass 256.424 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 14:28:11 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CC CC C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CF CF C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HF1 HF1 H . 0 . ? HF2 HF2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 O1 ? ? DOUB C1 O2 ? ? SING C1 C2 ? ? SING O1 H ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 CA ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING CA CB ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING CB CC ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CC CD ? ? SING CC HC1 ? ? SING CC HC2 ? ? SING CD CE ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING CE CF ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CF CG ? ? SING CF HF1 ? ? SING CF HF2 ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ns-LTP1 barley 4513 EuKaryota Viridiplantae Hordeum vulgare 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-LTP1 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ns-LTP1 2.1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_PRONTO _Saveframe_category software _Name PRONTO _Version 970801 loop_ _Vendor _Address _Electronic_address 'Carlsberg A/S' 'Gamle Carlsberg Vej 10, DK-2500 Valby' fmp@crc.dk stop_ loop_ _Task assignments stop_ _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . na temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 TMS C 13 'methyl carbons' ppm 0.0 internal direct . . . $entry_citation $entry_citation TMS 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_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name ns-LTP1 _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 LEU HA H 4.30 . 1 2 . 1 LEU HB2 H 2.27 . 1 3 . 1 LEU HB3 H 2.27 . 1 4 . 1 LEU HG H 1.53 . 1 5 . 1 LEU HD1 H 0.85 . 2 6 . 1 LEU HD2 H 0.80 . 2 7 . 2 ASN HA H 4.96 . 1 8 . 2 ASN HB2 H 2.94 . 2 9 . 2 ASN HB3 H 3.16 . 2 10 . 3 CYS HB2 H 3.38 . 2 11 . 3 CYS HB3 H 2.91 . 2 12 . 4 GLY H H 8.74 . 1 13 . 4 GLY HA2 H 3.81 . 2 14 . 4 GLY HA3 H 3.96 . 2 15 . 5 GLN H H 7.92 . 1 16 . 5 GLN HA H 4.24 . 1 17 . 5 GLN HB2 H 2.01 . 2 18 . 5 GLN HB3 H 2.34 . 2 19 . 5 GLN HG2 H 2.53 . 1 20 . 5 GLN HG3 H 2.53 . 1 21 . 6 VAL H H 7.50 . 1 22 . 6 VAL HA H 3.55 . 1 23 . 6 VAL HB H 2.29 . 1 24 . 6 VAL HG1 H 1.07 . 2 25 . 6 VAL HG2 H 0.90 . 2 26 . 7 ASP H H 8.50 . 1 27 . 7 ASP HA H 4.18 . 1 28 . 7 ASP HB2 H 2.76 . 1 29 . 7 ASP HB3 H 2.76 . 1 30 . 8 SER H H 7.86 . 1 31 . 8 SER HA H 4.95 . 1 32 . 8 SER HB2 H 4.03 . 2 33 . 8 SER HB3 H 4.25 . 2 34 . 9 LYS H H 7.74 . 1 35 . 9 LYS HA H 4.23 . 1 36 . 9 LYS HB2 H 2.14 . 2 37 . 9 LYS HB3 H 2.01 . 2 38 . 9 LYS HG2 H 1.70 . 2 39 . 9 LYS HG3 H 1.61 . 2 40 . 9 LYS HD2 H 1.76 . 2 41 . 9 LYS HD3 H 1.82 . 2 42 . 9 LYS HE2 H 2.99 . 2 43 . 9 LYS HE3 H 2.73 . 2 44 . 10 MET H H 7.74 . 1 45 . 10 MET HA H 4.84 . 1 46 . 10 MET HB2 H 2.00 . 2 47 . 10 MET HB3 H 2.13 . 2 48 . 10 MET HG2 H 2.57 . 2 49 . 10 MET HG3 H 2.44 . 2 50 . 10 MET HE H 1.92 . 1 51 . 11 LYS H H 7.92 . 1 52 . 11 LYS HA H 4.16 . 1 53 . 11 LYS HB2 H 2.14 . 2 54 . 11 LYS HB3 H 2.01 . 2 55 . 11 LYS HG2 H 1.61 . 2 56 . 11 LYS HG3 H 1.56 . 2 57 . 11 LYS HD2 H 1.81 . 2 58 . 11 LYS HD3 H 2.19 . 2 59 . 11 LYS HE2 H 3.73 . 1 60 . 11 LYS HE3 H 3.73 . 1 61 . 12 PRO HB2 H 1.35 . 2 62 . 12 PRO HB3 H 2.13 . 2 63 . 12 PRO HG2 H 1.90 . 2 64 . 12 PRO HG3 H 2.01 . 2 65 . 12 PRO HD2 H 3.65 . 2 66 . 12 PRO HD3 H 3.84 . 2 67 . 13 CYS H H 8.69 . 1 68 . 13 CYS HA H 4.81 . 1 69 . 13 CYS HB2 H 3.28 . 2 70 . 13 CYS HB3 H 3.22 . 2 71 . 14 LEU H H 8.24 . 1 72 . 14 LEU HA H 3.87 . 1 73 . 14 LEU HB2 H 1.75 . 2 74 . 14 LEU HB3 H 1.68 . 2 75 . 14 LEU HG H 1.40 . 1 76 . 14 LEU HD1 H 0.95 . 2 77 . 14 LEU HD2 H 0.89 . 2 78 . 15 THR H H 8.38 . 1 79 . 15 THR HA H 4.09 . 1 80 . 15 THR HB H 4.26 . 1 81 . 15 THR HG2 H 1.41 . 1 82 . 16 TYR H H 7.29 . 1 83 . 16 TYR HA H 4.55 . 1 84 . 16 TYR HB2 H 3.50 . 2 85 . 16 TYR HB3 H 3.03 . 2 86 . 16 TYR HD1 H 6.97 . 1 87 . 16 TYR HD2 H 6.97 . 1 88 . 16 TYR HE1 H 6.64 . 1 89 . 16 TYR HE2 H 6.64 . 1 90 . 17 VAL H H 8.19 . 1 91 . 17 VAL HA H 3.78 . 1 92 . 17 VAL HB H 2.39 . 1 93 . 17 VAL HG1 H 1.07 . 2 94 . 17 VAL HG2 H 0.97 . 2 95 . 18 GLN H H 7.63 . 1 96 . 18 GLN HA H 4.79 . 1 97 . 18 GLN HB2 H 2.09 . 2 98 . 18 GLN HB3 H 2.23 . 2 99 . 18 GLN HG2 H 2.44 . 2 100 . 18 GLN HG3 H 2.34 . 2 101 . 18 GLN HE21 H 6.75 . 1 102 . 18 GLN HE22 H 6.75 . 1 103 . 19 GLY H H 7.76 . 1 104 . 19 GLY HA2 H 3.74 . 2 105 . 19 GLY HA3 H 3.48 . 2 106 . 20 GLY H H 8.28 . 1 107 . 20 GLY HA2 H 4.47 . 2 108 . 20 GLY HA3 H 3.73 . 2 109 . 21 PRO HA H 3.91 . 1 110 . 21 PRO HB2 H 1.90 . 2 111 . 21 PRO HB3 H 2.35 . 2 112 . 21 PRO HG2 H 2.04 . 2 113 . 21 PRO HG3 H 1.55 . 2 114 . 21 PRO HD2 H 3.56 . 2 115 . 21 PRO HD3 H 3.64 . 2 116 . 22 GLY H H 8.16 . 1 117 . 22 GLY HA2 H 3.22 . 2 118 . 22 GLY HA3 H 4.16 . 2 119 . 23 PRO HA H 3.94 . 1 120 . 23 PRO HB2 H 1.98 . 2 121 . 23 PRO HB3 H 1.81 . 2 122 . 23 PRO HG2 H 1.74 . 2 123 . 23 PRO HG3 H 1.41 . 2 124 . 23 PRO HD2 H 3.32 . 2 125 . 23 PRO HD3 H 2.66 . 2 126 . 24 SER H H 8.97 . 1 127 . 24 SER HA H 4.18 . 1 128 . 24 SER HB2 H 3.88 . 2 129 . 24 SER HB3 H 3.97 . 2 130 . 25 GLY H H 8.67 . 1 131 . 25 GLY HA2 H 4.03 . 2 132 . 25 GLY HA3 H 3.92 . 2 133 . 26 GLU H H 8.87 . 1 134 . 26 GLU HA H 4.15 . 1 135 . 26 GLU HB2 H 1.99 . 2 136 . 26 GLU HB3 H 2.09 . 2 137 . 26 GLU HG2 H 2.48 . 2 138 . 26 GLU HG3 H 2.39 . 2 139 . 27 CYS H H 8.03 . 1 140 . 27 CYS HA H 4.40 . 1 141 . 27 CYS HB2 H 3.31 . 2 142 . 27 CYS HB3 H 2.90 . 2 143 . 28 CYS H H 8.18 . 1 144 . 28 CYS HA H 4.67 . 1 145 . 28 CYS HB2 H 2.82 . 2 146 . 28 CYS HB3 H 3.04 . 2 147 . 29 ASN H H 8.87 . 1 148 . 29 ASN HA H 4.49 . 1 149 . 29 ASN HB2 H 2.92 . 2 150 . 29 ASN HB3 H 2.98 . 2 151 . 29 ASN HD21 H 6.80 . 2 152 . 29 ASN HD22 H 7.60 . 2 153 . 30 GLY H H 7.99 . 1 154 . 30 GLY HA2 H 4.20 . 2 155 . 30 GLY HA3 H 3.89 . 2 156 . 31 VAL H H 8.16 . 1 157 . 31 VAL HA H 3.59 . 1 158 . 31 VAL HB H 2.27 . 1 159 . 31 VAL HG1 H 1.13 . 2 160 . 31 VAL HG2 H 0.83 . 2 161 . 32 ARG H H 8.41 . 1 162 . 32 ARG HA H 3.87 . 1 163 . 32 ARG HB2 H 1.96 . 2 164 . 32 ARG HB3 H 1.77 . 2 165 . 32 ARG HG2 H 1.61 . 2 166 . 32 ARG HG3 H 1.40 . 2 167 . 32 ARG HD2 H 3.21 . 2 168 . 32 ARG HD3 H 3.33 . 2 169 . 33 ASP H H 8.34 . 1 170 . 33 ASP HA H 4.49 . 1 171 . 33 ASP HB2 H 2.73 . 2 172 . 33 ASP HB3 H 2.97 . 2 173 . 34 LEU H H 8.25 . 1 174 . 34 LEU HA H 4.02 . 1 175 . 34 LEU HB2 H 1.83 . 2 176 . 34 LEU HB3 H 1.89 . 2 177 . 34 LEU HG H 1.58 . 1 178 . 34 LEU HD1 H 0.98 . 2 179 . 34 LEU HD2 H 0.92 . 2 180 . 35 HIS H H 8.47 . 1 181 . 35 HIS HA H 4.03 . 1 182 . 35 HIS HB2 H 2.99 . 2 183 . 35 HIS HB3 H 3.37 . 2 184 . 35 HIS HD2 H 6.94 . 1 185 . 36 ASN H H 8.30 . 1 186 . 36 ASN HA H 4.39 . 1 187 . 36 ASN HB2 H 3.03 . 2 188 . 36 ASN HB3 H 2.88 . 2 189 . 36 ASN HD21 H 6.91 . 2 190 . 36 ASN HD22 H 7.78 . 2 191 . 37 GLN H H 8.07 . 1 192 . 37 GLN HA H 4.23 . 1 193 . 37 GLN HB2 H 2.12 . 2 194 . 37 GLN HB3 H 2.17 . 2 195 . 37 GLN HG2 H 2.41 . 2 196 . 37 GLN HG3 H 2.54 . 2 197 . 37 GLN HE21 H 7.43 . 2 198 . 37 GLN HE22 H 6.57 . 2 199 . 38 ALA H H 7.81 . 1 200 . 38 ALA HA H 4.53 . 1 201 . 38 ALA HB H 1.22 . 1 202 . 39 GLN H H 8.28 . 1 203 . 39 GLN HA H 4.18 . 1 204 . 39 GLN HB2 H 2.39 . 2 205 . 39 GLN HB3 H 1.94 . 2 206 . 39 GLN HG2 H 2.25 . 1 207 . 39 GLN HG3 H 2.25 . 1 208 . 40 SER H H 8.42 . 1 209 . 40 SER HB2 H 4.16 . 2 210 . 40 SER HB3 H 4.03 . 2 211 . 41 SER H H 9.22 . 1 212 . 41 SER HA H 4.44 . 1 213 . 41 SER HB2 H 3.84 . 1 214 . 41 SER HB3 H 3.84 . 1 215 . 42 GLY H H 8.68 . 1 216 . 42 GLY HA2 H 3.72 . 1 217 . 42 GLY HA3 H 3.72 . 1 218 . 43 ASP H H 7.92 . 1 219 . 43 ASP HA H 4.67 . 1 220 . 43 ASP HB2 H 2.48 . 2 221 . 43 ASP HB3 H 2.75 . 2 222 . 44 ARG H H 8.52 . 1 223 . 44 ARG HA H 4.18 . 1 224 . 44 ARG HB2 H 1.83 . 2 225 . 44 ARG HB3 H 1.95 . 2 226 . 44 ARG HG2 H 1.58 . 2 227 . 44 ARG HG3 H 1.76 . 2 228 . 44 ARG HD2 H 3.35 . 1 229 . 44 ARG HD3 H 3.35 . 1 230 . 45 GLN H H 8.53 . 1 231 . 45 GLN HA H 3.81 . 1 232 . 45 GLN HB2 H 2.17 . 2 233 . 45 GLN HB3 H 2.03 . 2 234 . 45 GLN HG2 H 2.65 . 2 235 . 45 GLN HG3 H 2.64 . 2 236 . 45 GLN HE21 H 7.53 . 2 237 . 45 GLN HE22 H 6.48 . 2 238 . 46 THR H H 8.20 . 1 239 . 46 THR HA H 4.06 . 1 240 . 46 THR HB H 4.43 . 1 241 . 46 THR HG2 H 1.16 . 1 242 . 47 VAL H H 8.28 . 1 243 . 47 VAL HA H 3.26 . 1 244 . 47 VAL HB H 2.22 . 1 245 . 47 VAL HG1 H 1.00 . 2 246 . 47 VAL HG2 H 0.93 . 2 247 . 48 CYS H H 8.04 . 1 248 . 48 CYS HA H 4.04 . 1 249 . 48 CYS HB2 H 2.67 . 2 250 . 48 CYS HB3 H 3.45 . 2 251 . 49 ASN H H 8.46 . 1 252 . 49 ASN HA H 4.54 . 1 253 . 49 ASN HB2 H 2.76 . 2 254 . 49 ASN HB3 H 2.89 . 2 255 . 49 ASN HD21 H 7.29 . 2 256 . 49 ASN HD22 H 7.24 . 2 257 . 50 CYS H H 8.96 . 1 258 . 50 CYS HA H 4.67 . 1 259 . 50 CYS HB2 H 3.07 . 2 260 . 50 CYS HB3 H 2.89 . 2 261 . 51 LEU H H 8.75 . 1 262 . 51 LEU HA H 4.03 . 1 263 . 51 LEU HB2 H 2.21 . 2 264 . 51 LEU HB3 H 1.93 . 2 265 . 51 LEU HG H 1.25 . 1 266 . 51 LEU HD1 H 0.89 . 1 267 . 51 LEU HD2 H 0.89 . 1 268 . 52 LYS H H 8.50 . 1 269 . 52 LYS HA H 3.87 . 1 270 . 52 LYS HB2 H 1.95 . 2 271 . 52 LYS HB3 H 1.78 . 2 272 . 52 LYS HG2 H 1.40 . 1 273 . 52 LYS HG3 H 1.40 . 1 274 . 52 LYS HE2 H 3.00 . 1 275 . 52 LYS HE3 H 3.00 . 1 276 . 53 GLY H H 7.70 . 1 277 . 53 GLY HA2 H 4.02 . 2 278 . 53 GLY HA3 H 3.85 . 2 279 . 54 ILE H H 8.15 . 1 280 . 54 ILE HA H 3.75 . 1 281 . 54 ILE HB H 1.77 . 1 282 . 54 ILE HG12 H 1.13 . 2 283 . 54 ILE HG13 H 1.59 . 2 284 . 54 ILE HG2 H 0.85 . 1 285 . 54 ILE HD1 H 0.79 . 1 286 . 55 ALA H H 8.35 . 1 287 . 55 ALA HA H 3.88 . 1 288 . 55 ALA HB H 1.41 . 1 289 . 56 ARG H H 7.70 . 1 290 . 56 ARG HA H 4.09 . 1 291 . 56 ARG HB2 H 1.96 . 2 292 . 56 ARG HB3 H 1.78 . 2 293 . 56 ARG HG2 H 1.30 . 2 294 . 56 ARG HG3 H 1.60 . 2 295 . 56 ARG HD2 H 3.27 . 2 296 . 56 ARG HD3 H 3.06 . 2 297 . 57 GLY H H 7.55 . 1 298 . 57 GLY HA2 H 4.31 . 2 299 . 57 GLY HA3 H 3.77 . 2 300 . 58 ILE H H 7.24 . 1 301 . 58 ILE HA H 4.12 . 1 302 . 58 ILE HB H 1.94 . 1 303 . 58 ILE HG12 H 1.69 . 2 304 . 58 ILE HG13 H 1.12 . 2 305 . 58 ILE HG2 H 0.79 . 1 306 . 58 ILE HD1 H 0.69 . 1 307 . 59 HIS H H 8.76 . 1 308 . 59 HIS HA H 4.58 . 1 309 . 59 HIS HB2 H 3.26 . 2 310 . 59 HIS HB3 H 3.07 . 2 311 . 59 HIS HD2 H 6.29 . 1 312 . 60 ASN H H 8.70 . 1 313 . 60 ASN HA H 4.79 . 1 314 . 60 ASN HB2 H 2.75 . 2 315 . 60 ASN HB3 H 2.89 . 2 316 . 60 ASN HD21 H 7.47 . 2 317 . 60 ASN HD22 H 6.74 . 2 318 . 61 LEU H H 7.39 . 1 319 . 61 LEU HA H 3.84 . 1 320 . 61 LEU HB2 H 1.53 . 2 321 . 61 LEU HB3 H 1.69 . 2 322 . 61 LEU HG H 1.35 . 1 323 . 61 LEU HD1 H 0.79 . 2 324 . 61 LEU HD2 H 0.70 . 2 325 . 62 ASN H H 9.13 . 1 326 . 62 ASN HA H 3.84 . 1 327 . 62 ASN HB2 H 2.44 . 2 328 . 62 ASN HB3 H 2.76 . 2 329 . 62 ASN HD21 H 7.50 . 2 330 . 62 ASN HD22 H 6.81 . 2 331 . 63 LEU H H 8.47 . 1 332 . 63 LEU HA H 3.88 . 1 333 . 63 LEU HB2 H 1.79 . 1 334 . 63 LEU HB3 H 1.79 . 1 335 . 63 LEU HD1 H 1.08 . 2 336 . 63 LEU HD2 H 0.96 . 2 337 . 64 ASN H H 8.27 . 1 338 . 64 ASN HA H 4.42 . 1 339 . 64 ASN HB2 H 2.87 . 2 340 . 64 ASN HB3 H 2.74 . 2 341 . 64 ASN HD21 H 6.98 . 2 342 . 64 ASN HD22 H 7.62 . 2 343 . 65 ASN H H 8.25 . 1 344 . 65 ASN HA H 4.18 . 1 345 . 65 ASN HB2 H 2.39 . 2 346 . 65 ASN HB3 H 1.14 . 2 347 . 65 ASN HD21 H 6.99 . 2 348 . 65 ASN HD22 H 6.84 . 2 349 . 66 ALA H H 8.44 . 1 350 . 66 ALA HA H 3.87 . 1 351 . 66 ALA HB H 1.39 . 1 352 . 67 ALA H H 8.46 . 1 353 . 67 ALA HA H 4.16 . 1 354 . 67 ALA HB H 1.61 . 1 355 . 68 SER H H 7.73 . 1 356 . 68 SER HA H 4.62 . 1 357 . 68 SER HB2 H 4.35 . 2 358 . 68 SER HB3 H 4.11 . 2 359 . 68 SER HG H 7.44 . 1 360 . 69 ILE H H 3.75 . 1 361 . 69 ILE HA H 2.21 . 1 362 . 69 ILE HB H 2.48 . 1 363 . 69 ILE HG12 H 1.07 . 1 364 . 69 ILE HG13 H 1.07 . 1 365 . 69 ILE HG2 H 0.93 . 1 366 . 69 ILE HD1 H 0.79 . 1 367 . 70 PRO HA H 4.09 . 1 368 . 70 PRO HB2 H 2.20 . 2 369 . 70 PRO HB3 H 2.37 . 2 370 . 70 PRO HG2 H 1.56 . 2 371 . 70 PRO HG3 H 1.91 . 2 372 . 70 PRO HD2 H 3.85 . 2 373 . 70 PRO HD3 H 3.57 . 2 374 . 71 SER H H 8.11 . 1 375 . 71 SER HA H 4.29 . 1 376 . 71 SER HB2 H 3.99 . 1 377 . 71 SER HB3 H 3.99 . 1 378 . 72 LYS H H 8.52 . 1 379 . 72 LYS HA H 3.76 . 1 380 . 72 LYS HB2 H 1.82 . 2 381 . 72 LYS HB3 H 2.14 . 2 382 . 72 LYS HG2 H 1.41 . 1 383 . 72 LYS HG3 H 1.41 . 1 384 . 72 LYS HD2 H 1.61 . 2 385 . 72 LYS HD3 H 1.65 . 2 386 . 72 LYS HE2 H 2.67 . 2 387 . 72 LYS HE3 H 2.88 . 2 388 . 73 CYS H H 8.27 . 1 389 . 73 CYS HA H 4.90 . 1 390 . 73 CYS HB2 H 2.61 . 2 391 . 73 CYS HB3 H 3.12 . 2 392 . 74 ASN H H 7.92 . 1 393 . 74 ASN HA H 4.36 . 1 394 . 74 ASN HB2 H 3.16 . 2 395 . 74 ASN HB3 H 2.71 . 2 396 . 74 ASN HD21 H 7.38 . 2 397 . 74 ASN HD22 H 6.75 . 2 398 . 75 VAL H H 8.48 . 1 399 . 75 VAL HA H 4.12 . 1 400 . 75 VAL HB H 1.33 . 1 401 . 75 VAL HG1 H 1.07 . 2 402 . 75 VAL HG2 H 0.93 . 2 403 . 76 ASN H H 8.48 . 1 404 . 76 ASN HA H 4.67 . 1 405 . 76 ASN HB2 H 3.16 . 1 406 . 76 ASN HB3 H 3.16 . 1 407 . 76 ASN HD21 H 7.38 . 2 408 . 76 ASN HD22 H 6.75 . 2 409 . 77 VAL H H 8.19 . 1 410 . 77 VAL HA H 4.00 . 1 411 . 77 VAL HB H 2.40 . 1 412 . 77 VAL HG1 H 1.07 . 2 413 . 77 VAL HG2 H 0.93 . 2 414 . 78 PRO HB2 H 1.82 . 2 415 . 78 PRO HB3 H 1.89 . 2 416 . 78 PRO HG2 H 2.57 . 2 417 . 78 PRO HG3 H 2.67 . 2 418 . 78 PRO HD2 H 3.54 . 2 419 . 78 PRO HD3 H 3.41 . 2 420 . 79 TYR H H 7.03 . 1 421 . 79 TYR HA H 3.07 . 1 422 . 79 TYR HB2 H 2.84 . 2 423 . 79 TYR HB3 H 2.70 . 2 424 . 79 TYR HD1 H 6.71 . 1 425 . 79 TYR HD2 H 6.71 . 1 426 . 79 TYR HE1 H 7.47 . 1 427 . 79 TYR HE2 H 7.47 . 1 428 . 80 THR H H 8.72 . 1 429 . 80 THR HA H 4.14 . 1 430 . 80 THR HB H 4.05 . 1 431 . 80 THR HG2 H 1.20 . 1 432 . 81 ILE H H 8.76 . 1 433 . 81 ILE HA H 3.82 . 1 434 . 81 ILE HB H 2.06 . 1 435 . 81 ILE HG12 H 1.54 . 1 436 . 81 ILE HG13 H 1.54 . 1 437 . 81 ILE HG2 H 0.77 . 1 438 . 81 ILE HD1 H 0.85 . 1 439 . 82 SER H H 7.01 . 1 440 . 82 SER HA H 4.87 . 1 441 . 82 SER HB2 H 3.63 . 2 442 . 82 SER HB3 H 4.10 . 2 443 . 83 PRO HB2 H 2.02 . 2 444 . 83 PRO HB3 H 2.33 . 2 445 . 83 PRO HG2 H 2.12 . 2 446 . 83 PRO HG3 H 1.75 . 2 447 . 83 PRO HD2 H 3.93 . 2 448 . 83 PRO HD3 H 3.59 . 2 449 . 84 ASP H H 7.82 . 1 450 . 84 ASP HA H 4.16 . 1 451 . 84 ASP HB2 H 2.76 . 2 452 . 84 ASP HB3 H 2.57 . 2 453 . 85 ILE H H 7.23 . 1 454 . 85 ILE HA H 3.90 . 1 455 . 85 ILE HB H 1.94 . 1 456 . 85 ILE HG12 H 1.55 . 2 457 . 85 ILE HG13 H 0.93 . 2 458 . 85 ILE HG2 H 0.78 . 1 459 . 85 ILE HD1 H 1.20 . 1 460 . 86 ASP H H 8.31 . 1 461 . 86 ASP HA H 3.91 . 1 462 . 86 ASP HB2 H 2.57 . 2 463 . 86 ASP HB3 H 2.90 . 2 464 . 87 CYS H H 8.63 . 1 465 . 87 CYS HA H 4.67 . 1 466 . 87 CYS HB2 H 2.95 . 2 467 . 87 CYS HB3 H 3.25 . 2 468 . 88 SER H H 8.44 . 1 469 . 88 SER HA H 4.24 . 1 470 . 88 SER HB2 H 3.92 . 2 471 . 88 SER HB3 H 4.02 . 2 472 . 89 ARG H H 7.29 . 1 473 . 89 ARG HA H 4.42 . 1 474 . 89 ARG HB2 H 1.64 . 2 475 . 89 ARG HB3 H 2.14 . 2 476 . 89 ARG HG2 H 1.54 . 1 477 . 89 ARG HG3 H 1.54 . 1 478 . 89 ARG HD2 H 3.22 . 1 479 . 89 ARG HD3 H 3.22 . 1 480 . 90 ILE H H 6.83 . 1 481 . 90 ILE HA H 3.88 . 1 482 . 90 ILE HB H 1.74 . 1 483 . 90 ILE HG12 H 0.93 . 2 484 . 90 ILE HG13 H 1.15 . 2 485 . 90 ILE HG2 H 0.62 . 1 486 . 90 ILE HD1 H 0.39 . 1 487 . 91 TYR H H 7.41 . 1 488 . 91 TYR HA H 4.49 . 1 489 . 91 TYR HB2 H 3.12 . 2 490 . 91 TYR HB3 H 2.90 . 2 491 . 91 TYR HD1 H 7.15 . 1 492 . 91 TYR HD2 H 7.15 . 1 493 . 91 TYR HE1 H 6.85 . 1 494 . 91 TYR HE2 H 6.85 . 1 stop_ save_ save_assigned_chemical_shifts_two _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'Palmitic acid' _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 PLM C2 C 39.64 . 1 2 . 1 PLM H21 H 2.22 . 1 3 . 1 PLM H22 H 2.22 . 1 4 . 1 PLM C3 C 28.54 . 1 5 . 1 PLM H31 H 1.59 . 1 6 . 1 PLM H32 H 1.59 . 1 7 . 1 PLM C4 C 32.21 . 1 8 . 1 PLM H41 H 1.28 . 1 9 . 1 PLM H42 H 1.28 . 1 10 . 1 PLM CD C 32.34 . 1 11 . 1 PLM HD1 H 1.28 . 1 12 . 1 PLM HD2 H 1.28 . 1 13 . 1 PLM CE C 34.39 . 1 14 . 1 PLM HE1 H 1.23 . 1 15 . 1 PLM HE2 H 1.23 . 1 16 . 1 PLM CF C 25.03 . 1 17 . 1 PLM HF1 H 1.25 . 1 18 . 1 PLM HF2 H 1.25 . 1 19 . 1 PLM CG C 16.41 . 1 20 . 1 PLM HG H 0.85 . 1 stop_ save_