data_4977 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N NMR assignments of the 7kd wheat lipid transfer protein ; _BMRB_accession_number 4977 _BMRB_flat_file_name bmr4977.str _Entry_type original _Submission_date 2001-03-25 _Accession_date 2001-03-25 _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 Pons Jean-Luc . . 2 Delsuc Marc-Andre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 357 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-05-10 original author . stop_ _Original_release_date 2001-05-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H and 15N NMR assignments of the 7kd wheat lipid transfer protein' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pons Jean-Luc . . 2 Delsuc Marc-Andre . . 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 . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; J.L.Pons, T.E.Malliavin and M.A.Delsuc, J. Biomol. NMR 8, 445-452 (1996) ; _Citation_title . _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _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 . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full ; T.E.Malliavin, J.L.Pons and M.A.Delsuc, Bioinformatics 14-7, 624-631 (1998) ; _Citation_title 'An NMR assignment module implemented in the Gifa NMR processing program.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9730928 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Malliavin T.E. E. . 2 Pons J.L. L. . 3 Delsuc M.A. A. . stop_ _Journal_abbreviation Bioinformatics _Journal_name_full 'Bioinformatics (Oxford, England)' _Journal_volume 14 _Journal_issue 7 _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 624 _Page_last 631 _Year 1998 _Details ; MOTIVATION: Peptide and protein structures are determined daily using NMR spectroscopy. Assignment of the NMR spectra is an important step within the procedure and is usually the limiting one. Computer-aided assignment tools should be user friendly with open architecture to communicate with other programs involved in the structure determination. RESULTS: Here we present an interactive NMR assignment module which provides numerous graphic tools for the user. The module is composed of a database management system-handling peaks, spins and spin-systems. The assignment information is maintained as a set of interrelated associative arrays, which serve as generic high-level data structures. The module is developed in the macro language embedded in the Gifa NMR processing program (Pons et al. , J. Biomol. NMR, 8 , 445-452, 1996). This provides the user with a consistent interface, a set of sophisticated tools, and an easily extendible and customizable environment. AVAILABILITY: The program is available on request from the authors. The Gifa package can be accessed at: ((http://www.cbs. univ-montp1.fr/GIFA)) CONTACT: Marc-Andre.Delsuc@cbs.univ-montp1.fr ; save_ ################################## # Molecular system description # ################################## save_system_LTP _Saveframe_category molecular_system _Mol_system_name 'lipid transfer protein' _Abbreviation_common LTP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LTP $LTP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'lipid transfer protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LTP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'lipid transfer protein' _Abbreviation_common LTP _Molecular_mass 6980 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; ACQASQLAVCASAILSGAKP SGECCGNLRAQQGCFCQYAK DPTYGQYIRSPHARDTLTSC GLAVPHC ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 GLN 4 ALA 5 SER 6 GLN 7 LEU 8 ALA 9 VAL 10 CYS 11 ALA 12 SER 13 ALA 14 ILE 15 LEU 16 SER 17 GLY 18 ALA 19 LYS 20 PRO 21 SER 22 GLY 23 GLU 24 CYS 25 CYS 26 GLY 27 ASN 28 LEU 29 ARG 30 ALA 31 GLN 32 GLN 33 GLY 34 CYS 35 PHE 36 CYS 37 GLN 38 TYR 39 ALA 40 LYS 41 ASP 42 PRO 43 THR 44 TYR 45 GLY 46 GLN 47 TYR 48 ILE 49 ARG 50 SER 51 PRO 52 HIS 53 ALA 54 ARG 55 ASP 56 THR 57 LEU 58 THR 59 SER 60 CYS 61 GLY 62 LEU 63 ALA 64 VAL 65 PRO 66 HIS 67 CYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P82900 'Non-specific lipid-transfer protein 2G (LTP2G) (Lipid transfer protein 2 isoform 1) (LTP2-1) (7 kDa lipid transfer protein 1)' 100.00 67 100.00 100.00 7.83e-31 EMBL CAH69203 'type 2 non specific lipid transfer protein precursor [Triticum aestivum]' 100.00 96 98.51 100.00 3.57e-31 EMBL CAH69202 'type 2 non specific lipid transfer protein precursor [Triticum aestivum]' 100.00 96 98.51 100.00 3.57e-31 EMBL CAH69200 'type 2 non specific lipid transfer protein precursor [Triticum aestivum]' 100.00 96 100.00 100.00 8.02e-32 EMBL CAC13149 'lipid transfer protein [Triticum turgidum subsp. durum]' 100.00 96 100.00 100.00 8.02e-32 PDB 1TUK 'Crystal Stucture Of Liganted Type 2 Non Specific Lipid Transfer Protein From Wheat' 100.00 67 100.00 100.00 7.83e-31 PDB 1N89 'Solution Structure Of A Liganded Type 2 Wheat Non-Specific Lipid Transfer Protein' 100.00 67 100.00 100.00 7.83e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $LTP wheat 4565 Eukaryota Viridiplantae Triticum vulgare seed 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 $LTP '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 $LTP 2.8 mM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_Gifa_assignment_module _Saveframe_category software _Name 'Gifa assignment module' _Version 1.3 loop_ _Task Assignment stop_ _Details 'T.E.Malliavin, J.L.Pons and M.A.Delsuc, Bioinformatics 14-7 p624-631 (1998)' save_ save_RESCUE _Saveframe_category software _Name RESCUE _Version 1.0 loop_ _Task 'Assignment Aid Tool' stop_ _Details 'J.L.Pons and M.A.Delsuc,J Biomol NMR 15, p15-26 (1999)' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_COSY_(3_TMP)_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY (3 TMP)' _Sample_label $sample_1 save_ save_1H_TOCSY_(3_TMP)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY (3 TMP)' _Sample_label $sample_1 save_ save_1H_NOESY_(3_TMP)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY (3 TMP)' _Sample_label $sample_1 save_ save_1H-15N_HSQC-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-TOCSY' _Sample_label $sample_1 save_ save_1H-15N_HSQC-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY (3 TMP)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY (3 TMP)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY (3 TMP)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _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 3.5 0.2 n/a temperature 295 1 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H COSY (3 TMP)' '1H TOCSY (3 TMP)' '1H NOESY (3 TMP)' '1H-15N HSQC-TOCSY' '1H-15N HSQC-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name LTP _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 HA H 4.01 0.020 1 2 . 1 ALA HB H 1.42 0.020 1 3 . 2 CYS HA H 4.65 0.020 1 4 . 2 CYS HB2 H 3.06 0.020 2 5 . 2 CYS HB3 H 2.73 0.020 2 6 . 2 CYS H H 8.83 0.020 1 7 . 2 CYS N N 119.94 0.200 1 8 . 3 GLN H H 7.85 0.020 1 9 . 3 GLN HA H 4.58 0.020 1 10 . 3 GLN HG2 H 2.23 0.020 1 11 . 3 GLN HG3 H 2.23 0.020 1 12 . 3 GLN HB2 H 2.00 0.020 2 13 . 3 GLN HB3 H 1.81 0.020 2 14 . 3 GLN HE21 H 7.34 0.020 2 15 . 3 GLN HE22 H 6.78 0.020 2 16 . 3 GLN N N 123.84 0.200 1 17 . 4 ALA H H 8.81 0.020 1 18 . 4 ALA HA H 3.62 0.020 1 19 . 4 ALA HB H 0.85 0.020 1 20 . 4 ALA N N 111.54 0.200 1 21 . 5 SER H H 8.45 0.020 1 22 . 5 SER HB2 H 3.92 0.020 2 23 . 5 SER HB3 H 3.87 0.020 2 24 . 5 SER N N 111.25 0.200 1 25 . 6 GLN H H 7.51 0.020 1 26 . 6 GLN HA H 4.13 0.020 1 27 . 6 GLN HG2 H 2.30 0.020 2 28 . 6 GLN HB2 H 2.16 0.020 2 29 . 6 GLN HB3 H 1.79 0.020 2 30 . 6 GLN HG3 H 2.35 0.020 2 31 . 6 GLN HE21 H 6.81 0.020 2 32 . 6 GLN HE22 H 7.39 0.020 2 33 . 6 GLN N N 120.48 0.200 1 34 . 7 LEU H H 7.99 0.020 1 35 . 7 LEU HA H 4.24 0.020 1 36 . 7 LEU HB2 H 1.65 0.020 2 37 . 7 LEU HG H 1.41 0.020 1 38 . 7 LEU HB3 H 1.12 0.020 2 39 . 7 LEU HD1 H 0.64 0.020 2 40 . 7 LEU HD2 H 0.53 0.020 2 41 . 7 LEU N N 114.68 0.200 1 42 . 8 ALA H H 7.44 0.020 1 43 . 8 ALA HA H 3.86 0.020 1 44 . 8 ALA HB H 1.43 0.020 1 45 . 8 ALA N N 125.70 0.200 1 46 . 9 VAL HA H 4.15 0.020 1 47 . 9 VAL HB H 2.21 0.020 1 48 . 9 VAL HG1 H 0.92 0.020 2 49 . 9 VAL HG2 H 0.85 0.020 2 50 . 9 VAL H H 7.54 0.020 1 51 . 9 VAL N N 111.71 0.200 1 52 . 10 CYS H H 8.04 0.020 1 53 . 10 CYS HA H 4.86 0.020 1 54 . 10 CYS HB2 H 3.08 0.020 1 55 . 10 CYS HB3 H 2.95 0.020 1 56 . 10 CYS N N 114.58 0.200 1 57 . 11 ALA H H 7.84 0.020 1 58 . 11 ALA HA H 3.73 0.020 1 59 . 11 ALA HB H 1.56 0.020 1 60 . 11 ALA N N 124.84 0.200 1 61 . 12 SER H H 8.67 0.020 1 62 . 12 SER HB2 H 4.70 0.020 2 63 . 12 SER HA H 4.19 0.020 1 64 . 12 SER HB3 H 3.80 0.020 2 65 . 12 SER N N 111.23 0.200 1 66 . 13 ALA H H 7.91 0.020 1 67 . 13 ALA HA H 4.20 0.020 1 68 . 13 ALA HB H 1.27 0.020 1 69 . 13 ALA N N 128.19 0.200 1 70 . 14 ILE H H 8.12 0.020 1 71 . 14 ILE HA H 3.49 0.020 1 72 . 14 ILE HG12 H 1.75 0.020 2 73 . 14 ILE HG13 H 1.00 0.020 2 74 . 14 ILE HD1 H 0.62 0.020 1 75 . 14 ILE HB H 1.84 0.020 1 76 . 14 ILE N N 115.60 0.200 1 77 . 15 LEU H H 8.58 0.020 1 78 . 15 LEU HA H 4.20 0.020 1 79 . 15 LEU HB2 H 1.89 0.020 2 80 . 15 LEU HG H 1.73 0.020 1 81 . 15 LEU HB3 H 1.37 0.020 2 82 . 15 LEU HD1 H 0.67 0.020 2 83 . 15 LEU HD2 H 0.39 0.020 2 84 . 15 LEU N N 116.46 0.200 1 85 . 16 SER H H 7.86 0.020 1 86 . 16 SER HB2 H 3.89 0.020 2 87 . 16 SER HB3 H 3.82 0.020 2 88 . 16 SER HA H 4.58 0.020 1 89 . 16 SER N N 111.22 0.200 1 90 . 17 GLY H H 7.93 0.020 1 91 . 17 GLY HA2 H 3.51 0.020 2 92 . 17 GLY HA3 H 3.21 0.020 2 93 . 17 GLY N N 111.56 0.200 1 94 . 18 ALA H H 7.07 0.020 1 95 . 18 ALA HA H 4.00 0.020 1 96 . 18 ALA HB H 1.02 0.020 1 97 . 18 ALA N N 122.98 0.200 1 98 . 19 LYS H H 8.29 0.020 1 99 . 19 LYS HA H 4.25 0.020 1 100 . 19 LYS HE2 H 2.91 0.020 1 101 . 19 LYS HE3 H 2.91 0.020 1 102 . 19 LYS HD2 H 1.61 0.020 1 103 . 19 LYS HD3 H 1.61 0.020 1 104 . 19 LYS HG2 H 1.42 0.020 2 105 . 19 LYS HG3 H 1.35 0.020 2 106 . 19 LYS HZ H 7.42 0.020 1 107 . 19 LYS N N 122.29 0.200 1 108 . 20 PRO HA H 4.34 0.020 1 109 . 20 PRO HD2 H 3.70 0.020 2 110 . 20 PRO HG2 H 2.16 0.020 2 111 . 20 PRO HB2 H 1.84 0.020 1 112 . 20 PRO HB3 H 1.84 0.020 1 113 . 20 PRO HD3 H 3.86 0.020 2 114 . 20 PRO HG3 H 1.96 0.020 2 115 . 21 SER H H 8.58 0.020 1 116 . 21 SER HA H 4.34 0.020 1 117 . 21 SER HB2 H 4.02 0.020 2 118 . 21 SER HB3 H 4.70 0.020 2 119 . 22 GLY H H 8.98 0.020 1 120 . 22 GLY HA2 H 3.90 0.020 2 121 . 22 GLY HA3 H 3.75 0.020 2 122 . 22 GLY N N 109.13 0.200 1 123 . 23 GLU H H 8.43 0.020 1 124 . 23 GLU HA H 4.07 0.020 1 125 . 23 GLU HG2 H 2.39 0.020 2 126 . 23 GLU HG3 H 2.27 0.020 2 127 . 23 GLU HB2 H 2.03 0.020 1 128 . 23 GLU HB3 H 1.80 0.020 1 129 . 23 GLU N N 122.19 0.200 1 130 . 24 CYS H H 7.85 0.020 1 131 . 24 CYS HA H 4.10 0.020 1 132 . 24 CYS HB2 H 3.17 0.020 2 133 . 24 CYS HB3 H 2.87 0.020 2 134 . 24 CYS N N 117.79 0.200 1 135 . 25 CYS H H 8.64 0.020 1 136 . 25 CYS HA H 4.58 0.020 1 137 . 25 CYS HB2 H 3.09 0.020 2 138 . 25 CYS HB3 H 2.74 0.020 2 139 . 25 CYS N N 115.73 0.200 1 140 . 26 GLY H H 8.66 0.020 1 141 . 26 GLY HA2 H 4.00 0.020 2 142 . 26 GLY HA3 H 3.78 0.020 2 143 . 26 GLY N N 128.01 0.200 1 144 . 27 ASN H H 7.99 0.020 1 145 . 27 ASN HA H 4.46 0.020 1 146 . 27 ASN HB2 H 2.70 0.020 2 147 . 27 ASN HB3 H 2.48 0.020 2 148 . 27 ASN HD21 H 7.36 0.020 1 149 . 27 ASN HD22 H 6.96 0.020 1 150 . 27 ASN N N 123.72 0.200 1 151 . 28 LEU H H 8.70 0.020 1 152 . 28 LEU HA H 3.94 0.020 1 153 . 28 LEU HB2 H 2.05 0.020 2 154 . 28 LEU HB3 H 1.29 0.020 2 155 . 28 LEU HD1 H 0.78 0.020 2 156 . 28 LEU HD2 H 0.68 0.020 2 157 . 28 LEU HG H 1.98 0.020 1 158 . 28 LEU N N 121.19 0.200 1 159 . 29 ARG H H 8.24 0.020 1 160 . 29 ARG HE H 7.29 0.020 1 161 . 29 ARG HA H 3.76 0.020 1 162 . 29 ARG HD2 H 3.24 0.020 2 163 . 29 ARG HD3 H 3.11 0.020 2 164 . 29 ARG HB2 H 1.94 0.020 1 165 . 29 ARG HB3 H 1.94 0.020 1 166 . 29 ARG HG2 H 1.62 0.020 2 167 . 29 ARG HG3 H 1.52 0.020 2 168 . 29 ARG N N 117.00 0.200 1 169 . 30 ALA H H 7.56 0.020 1 170 . 30 ALA HA H 4.16 0.020 1 171 . 30 ALA HB H 1.54 0.020 1 172 . 30 ALA N N 119.95 0.200 1 173 . 31 GLN H H 7.46 0.020 1 174 . 31 GLN HA H 4.32 0.020 1 175 . 31 GLN HG2 H 2.74 0.020 2 176 . 31 GLN HB2 H 2.53 0.020 2 177 . 31 GLN HG3 H 2.27 0.020 2 178 . 31 GLN HB3 H 1.76 0.020 2 179 . 31 GLN HE21 H 7.54 0.020 1 180 . 31 GLN HE22 H 6.83 0.020 1 181 . 31 GLN N N 115.45 0.200 1 182 . 32 GLN H H 6.87 0.020 1 183 . 32 GLN HA H 4.72 0.020 1 184 . 32 GLN HB2 H 2.10 0.020 2 185 . 32 GLN HG2 H 1.77 0.020 1 186 . 32 GLN HG3 H 1.77 0.020 1 187 . 32 GLN HB3 H 2.31 0.020 2 188 . 32 GLN HE22 H 7.05 0.020 1 189 . 32 GLN HE21 H 7.67 0.020 1 190 . 32 GLN N N 119.42 0.200 1 191 . 33 GLY H H 8.66 0.020 1 192 . 33 GLY HA2 H 3.86 0.020 2 193 . 33 GLY HA3 H 3.61 0.020 2 194 . 33 GLY N N 127.53 0.200 1 195 . 34 CYS H H 8.05 0.020 1 196 . 34 CYS HA H 4.33 0.020 1 197 . 34 CYS HB3 H 3.00 0.020 1 198 . 34 CYS HB2 H 2.35 0.020 1 199 . 34 CYS N N 117.23 0.200 1 200 . 35 PHE HE1 H 7.15 0.020 1 201 . 35 PHE HE2 H 7.15 0.020 1 202 . 35 PHE HD1 H 6.99 0.020 1 203 . 35 PHE HD2 H 6.99 0.020 1 204 . 35 PHE H H 7.07 0.020 1 205 . 35 PHE HA H 4.37 0.020 1 206 . 35 PHE HB2 H 3.24 0.020 2 207 . 35 PHE HB3 H 3.08 0.020 2 208 . 35 PHE N N 118.07 0.200 1 209 . 36 CYS H H 8.80 0.020 1 210 . 36 CYS HA H 4.66 0.020 1 211 . 36 CYS HB2 H 3.06 0.020 2 212 . 36 CYS HB3 H 2.74 0.020 2 213 . 36 CYS N N 114.66 0.200 1 214 . 37 GLN H H 7.76 0.020 1 215 . 37 GLN HA H 4.04 0.020 1 216 . 37 GLN HG2 H 2.30 0.020 2 217 . 37 GLN HG3 H 2.23 0.020 2 218 . 37 GLN HB2 H 2.02 0.020 2 219 . 37 GLN HB3 H 1.96 0.020 2 220 . 37 GLN HE21 H 6.73 0.020 2 221 . 37 GLN HE22 H 7.39 0.020 2 222 . 37 GLN N N 122.32 0.200 1 223 . 38 TYR H H 7.71 0.020 1 224 . 38 TYR HB2 H 2.95 0.020 2 225 . 38 TYR HB3 H 2.83 0.020 2 226 . 38 TYR HA H 4.62 0.020 1 227 . 38 TYR N N 119.39 0.200 1 228 . 38 TYR HD1 H 6.74 0.020 1 229 . 38 TYR HD2 H 6.74 0.020 1 230 . 38 TYR HE1 H 6.58 0.020 1 231 . 38 TYR HE2 H 6.58 0.020 1 232 . 39 ALA H H 8.33 0.020 1 233 . 39 ALA HA H 4.02 0.020 1 234 . 39 ALA HB H 1.47 0.020 1 235 . 39 ALA N N 117.28 0.200 1 236 . 40 LYS H H 7.17 0.020 1 237 . 40 LYS HA H 4.29 0.020 1 238 . 40 LYS HE2 H 2.89 0.020 1 239 . 40 LYS HE3 H 2.89 0.020 1 240 . 40 LYS HB2 H 1.96 0.020 2 241 . 40 LYS HB3 H 1.79 0.020 2 242 . 40 LYS HG2 H 1.46 0.020 2 243 . 40 LYS HG3 H 1.54 0.020 2 244 . 40 LYS HZ H 7.46 0.020 1 245 . 40 LYS N N 114.81 0.200 1 246 . 41 ASP H H 7.59 0.020 1 247 . 41 ASP HA H 5.09 0.020 1 248 . 41 ASP HB2 H 3.51 0.020 1 249 . 41 ASP HB3 H 2.88 0.020 1 250 . 41 ASP N N 121.68 0.200 1 251 . 42 PRO HA H 4.27 0.020 1 252 . 42 PRO HD2 H 4.16 0.020 2 253 . 42 PRO HD3 H 3.95 0.020 2 254 . 42 PRO HB2 H 2.35 0.020 1 255 . 42 PRO HB3 H 2.35 0.020 1 256 . 42 PRO HG2 H 2.00 0.020 1 257 . 42 PRO HG3 H 2.00 0.020 1 258 . 43 THR H H 8.13 0.020 1 259 . 43 THR HA H 3.77 0.020 1 260 . 43 THR HB H 3.12 0.020 1 261 . 43 THR HG2 H 0.72 0.020 1 262 . 43 THR N N 115.83 0.200 1 263 . 44 TYR H H 7.53 0.020 1 264 . 44 TYR HA H 4.96 0.020 1 265 . 44 TYR HB2 H 3.41 0.020 2 266 . 44 TYR HB3 H 2.88 0.020 2 267 . 44 TYR N N 117.51 0.200 1 268 . 44 TYR HD1 H 7.05 0.020 1 269 . 44 TYR HD2 H 7.05 0.020 1 270 . 44 TYR HE1 H 6.64 0.020 1 271 . 44 TYR HE2 H 6.64 0.020 1 272 . 45 GLY H H 7.89 0.020 1 273 . 45 GLY HA2 H 3.97 0.020 2 274 . 45 GLY HA3 H 3.78 0.020 2 275 . 45 GLY N N 109.85 0.200 1 276 . 46 GLN H H 8.92 0.020 1 277 . 46 GLN HA H 3.85 0.020 1 278 . 46 GLN HG2 H 1.85 0.020 1 279 . 46 GLN HG3 H 1.85 0.020 1 280 . 46 GLN HB2 H 1.72 0.020 2 281 . 46 GLN HB3 H 1.63 0.020 2 282 . 46 GLN HE21 H 7.09 0.020 1 283 . 46 GLN HE22 H 6.73 0.020 1 284 . 46 GLN N N 117.66 0.200 1 285 . 47 TYR H H 7.33 0.020 1 286 . 47 TYR HA H 3.99 0.020 1 287 . 47 TYR HB3 H 2.99 0.020 1 288 . 47 TYR HB2 H 2.81 0.020 1 289 . 47 TYR N N 115.60 0.200 1 290 . 47 TYR HD1 H 6.91 0.020 1 291 . 47 TYR HD2 H 6.91 0.020 1 292 . 47 TYR HE1 H 6.77 0.020 1 293 . 47 TYR HE2 H 6.77 0.020 1 294 . 48 ILE H H 7.46 0.020 1 295 . 48 ILE HA H 3.60 0.020 1 296 . 48 ILE HB H 1.99 0.020 1 297 . 48 ILE HG12 H 1.65 0.020 1 298 . 48 ILE HG13 H 1.65 0.020 1 299 . 48 ILE HG2 H 0.87 0.020 1 300 . 48 ILE HD1 H 0.65 0.020 1 301 . 48 ILE N N 115.20 0.200 1 302 . 49 ARG H H 7.82 0.020 1 303 . 49 ARG HA H 4.21 0.020 1 304 . 49 ARG HD2 H 3.12 0.020 2 305 . 49 ARG HD3 H 3.02 0.020 2 306 . 49 ARG HB2 H 1.84 0.020 1 307 . 49 ARG HB3 H 1.84 0.020 1 308 . 49 ARG HG2 H 1.65 0.020 2 309 . 49 ARG HG3 H 1.48 0.020 2 310 . 49 ARG HE H 7.18 0.020 1 311 . 49 ARG N N 114.12 0.200 1 312 . 50 SER H H 6.89 0.020 1 313 . 50 SER HA H 4.73 0.020 1 314 . 50 SER HB2 H 4.22 0.020 1 315 . 50 SER HB3 H 3.98 0.020 1 316 . 50 SER N N 115.29 0.200 1 317 . 51 PRO HA H 4.44 0.020 1 318 . 51 PRO HD2 H 3.88 0.020 2 319 . 51 PRO HD3 H 3.84 0.020 2 320 . 51 PRO HB2 H 2.19 0.020 1 321 . 51 PRO HB3 H 2.19 0.020 1 322 . 51 PRO HG2 H 1.40 0.020 2 323 . 51 PRO HG3 H 1.35 0.020 2 324 . 52 HIS HE1 H 8.60 0.020 1 325 . 52 HIS HD2 H 7.06 0.020 1 326 . 52 HIS H H 7.89 0.020 1 327 . 52 HIS HA H 4.97 0.020 1 328 . 52 HIS HB2 H 3.31 0.020 2 329 . 52 HIS HB3 H 3.27 0.020 2 330 . 52 HIS N N 112.88 0.200 1 331 . 53 ALA H H 7.84 0.020 1 332 . 53 ALA HA H 3.90 0.020 1 333 . 53 ALA HB H 1.55 0.020 1 334 . 53 ALA N N 127.07 0.200 1 335 . 54 ARG H H 8.39 0.020 1 336 . 54 ARG HE H 7.24 0.020 1 337 . 54 ARG HA H 3.69 0.020 1 338 . 54 ARG HD2 H 3.16 0.020 1 339 . 54 ARG HD3 H 3.16 0.020 1 340 . 54 ARG HB2 H 1.81 0.020 1 341 . 54 ARG HB3 H 1.81 0.020 1 342 . 54 ARG HG2 H 1.67 0.020 2 343 . 54 ARG HG3 H 1.45 0.020 2 344 . 54 ARG N N 117.25 0.200 1 345 . 55 ASP H H 8.03 0.020 1 346 . 55 ASP HA H 4.35 0.020 1 347 . 55 ASP HB2 H 2.84 0.020 1 348 . 55 ASP HB3 H 2.65 0.020 1 349 . 55 ASP N N 117.56 0.200 1 350 . 56 THR H H 7.70 0.020 1 351 . 56 THR HB H 4.24 0.020 1 352 . 56 THR HA H 3.64 0.020 1 353 . 56 THR HG2 H 0.92 0.020 1 354 . 56 THR N N 117.86 0.200 1 355 . 57 LEU H H 7.26 0.020 1 356 . 57 LEU HA H 3.60 0.020 1 357 . 57 LEU HB3 H 1.82 0.020 1 358 . 57 LEU HG H 1.62 0.020 1 359 . 57 LEU HB2 H 1.38 0.020 1 360 . 57 LEU HD1 H 0.65 0.020 2 361 . 57 LEU HD2 H 0.54 0.020 2 362 . 57 LEU N N 119.77 0.200 1 363 . 58 THR H H 8.52 0.020 1 364 . 58 THR HB H 4.22 0.020 1 365 . 58 THR HA H 4.04 0.020 1 366 . 58 THR HG2 H 1.21 0.020 1 367 . 58 THR N N 115.14 0.200 1 368 . 59 SER H H 8.55 0.020 1 369 . 59 SER HA H 4.22 0.020 1 370 . 59 SER HB3 H 4.04 0.020 1 371 . 59 SER HB2 H 3.83 0.020 1 372 . 59 SER N N 121.47 0.200 1 373 . 60 CYS H H 7.43 0.020 1 374 . 60 CYS HA H 4.84 0.020 1 375 . 60 CYS HB2 H 3.19 0.020 1 376 . 60 CYS HB3 H 2.69 0.020 1 377 . 60 CYS N N 116.77 0.200 1 378 . 61 GLY H H 8.13 0.020 1 379 . 61 GLY HA2 H 4.00 0.020 2 380 . 61 GLY HA3 H 3.81 0.020 2 381 . 61 GLY N N 110.06 0.200 1 382 . 62 LEU H H 7.96 0.020 1 383 . 62 LEU HA H 4.54 0.020 1 384 . 62 LEU HB2 H 1.55 0.020 1 385 . 62 LEU HB3 H 1.55 0.020 1 386 . 62 LEU HG H 1.40 0.020 1 387 . 62 LEU HD1 H 0.81 0.020 2 388 . 62 LEU HD2 H 0.77 0.020 2 389 . 62 LEU N N 120.56 0.200 1 390 . 63 ALA H H 8.24 0.020 1 391 . 63 ALA HA H 4.22 0.020 1 392 . 63 ALA HB H 1.23 0.020 1 393 . 63 ALA N N 123.23 0.200 1 394 . 64 VAL H H 8.27 0.020 1 395 . 64 VAL HA H 4.01 0.020 1 396 . 64 VAL HB H 1.92 0.020 1 397 . 64 VAL HG1 H 0.92 0.020 2 398 . 64 VAL HG2 H 0.87 0.020 2 399 . 64 VAL N N 121.60 0.200 1 400 . 65 PRO HA H 4.43 0.020 1 401 . 65 PRO HD2 H 3.54 0.020 2 402 . 65 PRO HB2 H 2.32 0.020 1 403 . 65 PRO HB3 H 2.32 0.020 1 404 . 65 PRO HG2 H 2.05 0.020 2 405 . 65 PRO HG3 H 1.91 0.020 2 406 . 65 PRO HD3 H 3.85 0.020 2 407 . 66 HIS H H 8.54 0.020 1 408 . 66 HIS HB2 H 3.17 0.020 2 409 . 66 HIS HB3 H 3.07 0.020 2 410 . 66 HIS HA H 4.62 0.020 1 411 . 66 HIS N N 118.37 0.200 1 412 . 66 HIS HE1 H 8.48 0.020 1 413 . 66 HIS HD2 H 7.22 0.020 1 414 . 67 CYS H H 8.19 0.020 1 415 . 67 CYS HA H 4.61 0.020 1 416 . 67 CYS HB2 H 3.21 0.020 2 417 . 67 CYS HB3 H 2.52 0.020 2 418 . 67 CYS N N 126.85 0.200 1 stop_ save_