data_15143 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H (NH, HA, HB) Chemical Shift Assignments of the Non-Specific Lipid Transfer Protein (nsLTP1) with post translational modification, isolated from Barley Seeds ; _BMRB_accession_number 15143 _BMRB_flat_file_name bmr15143.str _Entry_type original _Submission_date 2007-02-24 _Accession_date 2007-02-24 _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 Wijesinha-Bettoni Ramani . . 2 Gao Chunli . . 3 Jenkins John A. . 4 Mackie Alan R. . 5 Wilde Peter J. . 6 Mills 'E. N' Clare . 7 Smith Lorna J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 269 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-10-30 original author . stop_ _Original_release_date 2007-10-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Post-translational modification of barley LTP1b: the lipid adduct lies in the hydrophobic cavity and alters the protein dynamics' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17854802 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wijesinha-Bettoni Ramani . . 2 Gao Chunli . . 3 Jenkins John A. . 4 Mackie Alan R. . 5 Wilde Peter J. . 6 Mills 'E. N' Clare . 7 Smith Lorna J. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 581 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4557 _Page_last 4561 _Year 2007 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_cited_reference_within_the_entry _Saveframe_category citation _Citation_full . _Citation_title 'Barley lipid transfer protein, LTP1, contains a new type of lipid-like post-translational modification.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11435437 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lindorff-Larsen Kresten . . 2 Lerche Mathilde H. . 3 Poulsen Flemming M. . 4 Roepstorff Peter . . 5 Winther Jacob R. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full . _Journal_volume 276 _Journal_issue 36 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 33547 _Page_last 33553 _Year 2001 _Details . loop_ _Keyword 'chemical shift' 'lipid transfer protein' NMR 'post translational modification' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name nsLTP1b _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'barley lipid transfer protein with post-transaltional modification' $nsLTP1b 'cis-7-heptadecenoic acid' $CHDA stop_ _System_molecular_weight 9983 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'may include antibiotic activity mediated through either prtoein-bound lipids or release of lipids as response to pathogens' stop_ _Database_query_date . _Details ; Non-specific lipid transfer protein from barley, containing post-translational modification, consisting of a substituted form of cis-7-heptadecenoic acid. ; save_ ######################## # Monomeric polymers # ######################## save_nsLTP1b _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nsLTP1b _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'possible role in the formation of cutin layers' 'probably involved in the inhibition of bacterial and fungal pathogens' 'the transfer of lipids between membranes' stop_ _Details . ############################## # 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 2015-06-13 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 4142 LTP 100.00 91 100.00 100.00 3.63e-58 PDB 1BE2 "Lipid Transfer Protein Complexed With Palmitate, Nmr, 10 Structures" 98.90 91 100.00 100.00 4.50e-57 PDB 1JTB "Lipid Transfer Protein Complexed With Palmitoyl Coenzyme A, Nmr, 16 Structures" 98.90 91 100.00 100.00 4.50e-57 PDB 1LIP "Barley Lipid Transfer Protein (Nmr, 4 Structures)" 98.90 91 100.00 100.00 4.50e-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 3.63e-58 PDB 3GSH "Three-Dimensional Structure Of A Post Translational Modified Barley Ltp1" 100.00 91 100.00 100.00 3.63e-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 1.53e-59 EMBL CAA41946 "lipid transfer protein [Hordeum vulgare subsp. vulgare]" 100.00 117 100.00 100.00 1.53e-59 EMBL CAA42832 "LTP 1, partial [Hordeum vulgare]" 98.90 134 98.89 98.89 2.09e-58 EMBL CAP16136 "non-specific lipid transport protein 1 precursor [Hordeum vulgare]" 100.00 117 100.00 100.00 1.53e-59 GB AAA32970 "amylase/protease inhibitor [Hordeum vulgare]" 100.00 117 100.00 100.00 1.53e-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 1.53e-59 stop_ save_ ############# # Ligands # ############# save_CHDA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CHDA (cis-7-heptadecenoic_acid)" _BMRB_code . _PDB_code CHDA _Molecular_mass 294.3 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic no _Details . 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 . . ? ? 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 $nsLTP1b 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 _Details $nsLTP1b 'purified from the natural source' . . . . . 'purified from barley flour (cv. Optic)' 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 $assembly 4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 'Version 3.110' loop_ _Vendor _Address _Electronic_address Goddard ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco ; www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Home-built _Model . _Field_strength 600 _Details ; The home-built spectrometer consists of an Oxford Instruments magnet, the GE-Omega data acquisition software and home-built probe. ; save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.1 pH temperature 310 1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 0.1 pH temperature 299 1 K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; The chemical shift of water at 20C has previously been determined with respect to dioxane at 3.743ppm. ; 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 H2O H 1 protons ppm 4.80 internal direct . internal . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'barley lipid transfer protein with post-transaltional modification' _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 2 2 ASN H H 8.14 0.03 1 2 2 2 ASN HA H 5.0 0.03 1 3 2 2 ASN HB2 H 3.21 0.03 2 4 2 2 ASN HB3 H 2.95 0.03 2 5 3 3 CYS H H 9.04 0.03 1 6 3 3 CYS HA H 4.55 0.03 1 7 3 3 CYS HB2 H 2.97 0.03 2 8 3 3 CYS HB3 H 3.25 0.03 2 9 4 4 GLY H H 8.81 0.03 1 10 4 4 GLY HA2 H 3.92 0.03 2 11 4 4 GLY HA3 H 4.03 0.03 2 12 5 5 GLN H H 8.01 0.03 1 13 5 5 GLN HA H 4.23 0.03 1 14 5 5 GLN HB2 H 2.37 0.03 2 15 6 6 VAL H H 7.61 0.03 1 16 6 6 VAL HA H 3.59 0.03 1 17 6 6 VAL HB H 2.27 0.03 1 18 7 7 ASP H H 8.53 0.03 1 19 7 7 ASP HA H 4.05 0.03 1 20 8 8 SER H H 8.29 0.03 1 21 9 9 LYS H H 7.97 0.03 1 22 9 9 LYS HA H 4.17 0.03 1 23 9 9 LYS HB2 H 1.97 0.03 2 24 10 10 MET H H 7.32 0.03 1 25 10 10 MET HA H 4.69 0.03 1 26 10 10 MET HB2 H 1.96 0.03 2 27 10 10 MET HB3 H 2.04 0.03 2 28 11 11 LYS H H 7.49 0.03 1 29 11 11 LYS HA H 4.08 0.03 1 30 11 11 LYS HB2 H 1.98 0.03 2 31 13 13 CYS H H 8.97 0.03 1 32 13 13 CYS HA H 4.84 0.03 1 33 13 13 CYS HB2 H 3.35 0.03 2 34 13 13 CYS HB3 H 3.24 0.03 2 35 14 14 LEU H H 8.41 0.03 1 36 14 14 LEU HA H 4.11 0.03 1 37 15 15 THR H H 8.40 0.03 1 38 15 15 THR HA H 4.13 0.03 1 39 15 15 THR HB H 4.29 0.03 1 40 15 15 THR HG2 H 1.43 0.03 1 41 16 16 TYR H H 7.35 0.03 1 42 16 16 TYR HA H 4.55 0.03 1 43 16 16 TYR HB2 H 3.06 0.03 2 44 16 16 TYR HB3 H 3.52 0.03 2 45 17 17 VAL H H 8.29 0.03 1 46 17 17 VAL HA H 3.84 0.03 1 47 17 17 VAL HB H 2.46 0.03 1 48 18 18 GLN H H 7.58 0.03 1 49 18 18 GLN HA H 4.75 0.03 1 50 18 18 GLN HB2 H 2.13 0.03 2 51 19 19 GLY H H 8.34 0.03 1 52 19 19 GLY HA2 H 3.72 0.03 2 53 19 19 GLY HA3 H 4.47 0.03 2 54 20 20 GLY H H 7.78 0.03 1 55 20 20 GLY HA2 H 3.46 0.03 2 56 20 20 GLY HA3 H 4.61 0.03 2 57 22 22 GLY H H 8.15 0.03 1 58 22 22 GLY HA2 H 3.24 0.03 2 59 22 22 GLY HA3 H 4.13 0.03 2 60 24 24 SER H H 8.93 0.03 1 61 24 24 SER HA H 4.44 0.03 1 62 24 24 SER HB2 H 4.15 0.03 2 63 25 25 GLY H H 9.05 0.03 1 64 25 25 GLY HA2 H 3.80 0.03 2 65 25 25 GLY HA3 H 3.96 0.03 2 66 26 26 GLU H H 8.56 0.03 1 67 26 26 GLU HA H 4.16 0.03 1 68 26 26 GLU HB2 H 2.01 0.03 2 69 26 26 GLU HB3 H 2.07 0.03 2 70 27 27 CYS H H 7.99 0.03 1 71 27 27 CYS HA H 4.34 0.03 1 72 27 27 CYS HB2 H 3.32 0.03 2 73 27 27 CYS HB3 H 2.89 0.03 2 74 28 28 CYS H H 8.17 0.03 1 75 28 28 CYS HA H 4.69 0.03 1 76 28 28 CYS HB2 H 2.83 0.03 2 77 28 28 CYS HB3 H 3.03 0.03 2 78 29 29 ASN H H 8.81 0.03 1 79 29 29 ASN HA H 4.46 0.03 1 80 29 29 ASN HB2 H 2.94 0.03 2 81 29 29 ASN HB3 H 2.90 0.03 2 82 30 30 GLY H H 7.98 0.03 1 83 30 30 GLY HA2 H 3.87 0.03 2 84 30 30 GLY HA3 H 4.13 0.03 2 85 31 31 VAL H H 7.98 0.03 1 86 31 31 VAL HA H 3.75 0.03 1 87 31 31 VAL HB H 2.13 0.03 1 88 32 32 ARG H H 8.46 0.03 1 89 32 32 ARG HA H 3.86 0.03 1 90 33 33 ASP H H 8.45 0.03 1 91 33 33 ASP HA H 4.40 0.03 1 92 33 33 ASP HB2 H 3.01 0.03 2 93 33 33 ASP HB3 H 2.76 0.03 2 94 34 34 LEU H H 8.11 0.03 1 95 34 34 LEU HA H 4.01 0.03 1 96 34 34 LEU HB2 H 1.62 0.03 2 97 36 36 ASN H H 8.45 0.03 1 98 36 36 ASN HA H 4.47 0.03 1 99 36 36 ASN HB2 H 2.93 0.03 2 100 36 36 ASN HB3 H 3.05 0.03 2 101 37 37 GLN H H 8.14 0.03 1 102 37 37 GLN HA H 4.26 0.03 1 103 37 37 GLN HB2 H 2.10 0.03 2 104 37 37 GLN HB3 H 2.17 0.03 2 105 38 38 ALA H H 7.48 0.03 1 106 38 38 ALA HA H 4.52 0.03 1 107 38 38 ALA HB H 1.24 0.03 1 108 39 39 GLN H H 8.43 0.03 1 109 39 39 GLN HA H 4.33 0.03 1 110 39 39 GLN HB2 H 2.27 0.03 2 111 40 40 SER H H 8.40 0.03 1 112 40 40 SER HA H 4.74 0.03 1 113 41 41 SER H H 9.10 0.03 1 114 41 41 SER HA H 4.14 0.03 1 115 41 41 SER HB2 H 3.96 0.03 2 116 41 41 SER HB3 H 3.99 0.03 2 117 42 42 GLY H H 8.59 0.03 1 118 42 42 GLY HA2 H 3.87 0.03 2 119 42 42 GLY HA3 H 3.96 0.03 2 120 43 43 ASP H H 7.98 0.03 1 121 43 43 ASP HA H 4.55 0.03 1 122 43 43 ASP HB2 H 2.52 0.03 2 123 43 43 ASP HB3 H 2.79 0.03 2 124 44 44 ARG H H 8.34 0.03 1 125 44 44 ARG HA H 3.88 0.03 1 126 44 44 ARG HB2 H 1.80 0.03 2 127 44 44 ARG HB3 H 1.99 0.03 2 128 45 45 GLN H H 8.50 0.03 1 129 45 45 GLN HA H 3.83 0.03 1 130 45 45 GLN HB2 H 2.18 0.03 2 131 45 45 GLN HB3 H 2.13 0.03 2 132 46 46 THR H H 8.33 0.03 1 133 46 46 THR HA H 4.06 0.03 1 134 46 46 THR HB H 4.43 0.03 1 135 47 47 VAL H H 8.33 0.03 1 136 47 47 VAL HA H 3.24 0.03 1 137 47 47 VAL HB H 2.14 0.03 1 138 49 49 ASN H H 8.59 0.03 1 139 49 49 ASN HA H 4.40 0.03 1 140 49 49 ASN HB2 H 2.72 0.03 2 141 49 49 ASN HB3 H 2.87 0.03 2 142 50 50 CYS H H 8.96 0.03 1 143 50 50 CYS HA H 4.65 0.03 1 144 50 50 CYS HB2 H 3.12 0.03 2 145 51 51 LEU H H 8.76 0.03 1 146 51 51 LEU HA H 3.96 0.03 1 147 51 51 LEU HB2 H 2.23 0.03 2 148 52 52 LYS H H 8.17 0.03 1 149 52 52 LYS HA H 4.33 0.03 1 150 53 53 GLY H H 7.81 0.03 1 151 53 53 GLY HA2 H 3.83 0.03 2 152 53 53 GLY HA3 H 4.04 0.03 2 153 54 54 ILE H H 8.47 0.03 1 154 54 54 ILE HA H 3.76 0.03 1 155 55 55 ALA H H 8.53 0.03 1 156 55 55 ALA HA H 3.81 0.03 1 157 55 55 ALA HB H 1.29 0.03 1 158 56 56 ARG H H 7.59 0.03 1 159 56 56 ARG HA H 4.07 0.03 1 160 56 56 ARG HB2 H 1.96 0.03 2 161 57 57 GLY H H 7.69 0.03 1 162 57 57 GLY HA2 H 3.64 0.03 2 163 57 57 GLY HA3 H 4.28 0.03 2 164 58 58 ILE H H 7.10 0.03 1 165 58 58 ILE HA H 4.09 0.03 1 166 58 58 ILE HB H 1.86 0.03 1 167 59 59 HIS H H 8.72 0.03 1 168 59 59 HIS HA H 4.56 0.03 1 169 59 59 HIS HB2 H 3.22 0.03 2 170 60 60 ASN H H 8.75 0.03 1 171 60 60 ASN HA H 4.44 0.03 1 172 60 60 ASN HB2 H 2.81 0.03 2 173 60 60 ASN HB3 H 2.92 0.03 2 174 61 61 LEU H H 7.36 0.03 1 175 61 61 LEU HA H 3.88 0.03 1 176 61 61 LEU HB2 H 1.71 0.03 2 177 62 62 ASN H H 9.12 0.03 1 178 62 62 ASN HA H 4.77 0.03 1 179 62 62 ASN HB2 H 2.41 0.03 2 180 62 62 ASN HB3 H 2.69 0.03 2 181 63 63 LEU H H 8.54 0.03 1 182 63 63 LEU HA H 3.86 0.03 1 183 63 63 LEU HB2 H 1.61 0.03 2 184 64 64 ASN H H 8.29 0.03 1 185 64 64 ASN HA H 4.45 0.03 1 186 64 64 ASN HB2 H 2.87 0.03 2 187 65 65 ASN H H 8.51 0.03 1 188 65 65 ASN HA H 4.18 0.03 1 189 66 66 ALA H H 8.18 0.03 1 190 66 66 ALA HA H 3.89 0.03 1 191 66 66 ALA HB H 1.38 0.03 1 192 67 67 ALA H H 8.00 0.03 1 193 67 67 ALA HA H 4.34 0.03 1 194 67 67 ALA HB H 1.60 0.03 1 195 68 68 SER H H 7.79 0.03 1 196 68 68 SER HA H 4.59 0.03 1 197 68 68 SER HB2 H 4.10 0.03 2 198 68 68 SER HB3 H 4.32 0.03 2 199 69 69 ILE H H 7.32 0.03 1 200 69 69 ILE HA H 3.73 0.03 1 201 69 69 ILE HB H 2.05 0.03 1 202 71 71 SER H H 8.00 0.03 1 203 71 71 SER HA H 4.29 0.03 1 204 71 71 SER HB2 H 3.99 0.03 2 205 72 72 LYS H H 8.51 0.03 1 206 72 72 LYS HA H 4.18 0.03 1 207 72 72 LYS HB2 H 1.64 0.03 2 208 72 72 LYS HB3 H 1.85 0.03 2 209 73 73 CYS H H 8.10 0.03 1 210 73 73 CYS HA H 4.82 0.03 1 211 73 73 CYS HB2 H 3.01 0.03 2 212 73 73 CYS HB3 H 2.66 0.03 2 213 74 74 ASN H H 7.95 0.03 1 214 74 74 ASN HA H 4.35 0.03 1 215 74 74 ASN HB2 H 2.71 0.03 2 216 74 74 ASN HB3 H 3.16 0.03 2 217 75 75 VAL H H 8.40 0.03 1 218 75 75 VAL HA H 4.09 0.03 1 219 75 75 VAL HB H 1.46 0.03 1 220 76 76 ASN H H 8.38 0.03 1 221 76 76 ASN HA H 4.58 0.03 1 222 76 76 ASN HB2 H 2.58 0.03 2 223 76 76 ASN HB3 H 2.71 0.03 2 224 77 77 VAL H H 7.67 0.03 1 225 77 77 VAL HA H 4.37 0.03 1 226 77 77 VAL HB H 1.58 0.03 1 227 79 79 TYR H H 6.71 0.03 1 228 79 79 TYR HA H 4.80 0.03 1 229 79 79 TYR HB2 H 2.97 0.03 2 230 79 79 TYR HB3 H 3.02 0.03 2 231 80 80 THR H H 8.21 0.03 1 232 80 80 THR HA H 4.51 0.03 1 233 80 80 THR HB H 4.05 0.03 1 234 81 81 ILE H H 9.02 0.03 1 235 81 81 ILE HA H 3.76 0.03 1 236 81 81 ILE HB H 1.87 0.03 1 237 82 82 SER H H 7.23 0.03 1 238 82 82 SER HA H 4.63 0.03 1 239 82 82 SER HB2 H 3.67 0.03 2 240 82 82 SER HB3 H 4.09 0.03 2 241 84 84 ASP H H 8.12 0.03 1 242 84 84 ASP HA H 4.90 0.03 1 243 84 84 ASP HB2 H 2.84 0.03 2 244 84 84 ASP HB3 H 2.44 0.03 2 245 85 85 ILE H H 6.83 0.03 1 246 85 85 ILE HA H 3.91 0.03 1 247 85 85 ILE HB H 1.73 0.03 1 248 86 86 ASP H H 8.29 0.03 1 249 86 86 ASP HA H 4.85 0.03 1 250 86 86 ASP HB2 H 2.64 0.03 2 251 86 86 ASP HB3 H 2.93 0.03 2 252 87 87 CYS H H 8.57 0.03 1 253 87 87 CYS HA H 4.48 0.03 1 254 87 87 CYS HB2 H 3.11 0.03 2 255 87 87 CYS HB3 H 2.85 0.03 2 256 88 88 SER H H 8.45 0.03 1 257 88 88 SER HA H 4.23 0.03 1 258 88 88 SER HB2 H 4.00 0.03 2 259 89 89 ARG H H 7.46 0.03 1 260 89 89 ARG HA H 4.46 0.03 1 261 89 89 ARG HB2 H 2.06 0.03 2 262 89 89 ARG HB3 H 1.56 0.03 2 263 90 90 ILE H H 7.21 0.03 1 264 90 90 ILE HA H 4.13 0.03 1 265 90 90 ILE HB H 1.99 0.03 1 266 91 91 TYR H H 7.59 0.03 1 267 91 91 TYR HA H 4.48 0.03 1 268 91 91 TYR HB2 H 2.90 0.03 2 269 91 91 TYR HB3 H 3.15 0.03 2 stop_ save_