data_16294 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H (NH, HA, HB, other) Chemical Shift Assignments of Peach Pru p 3, Non-Specific Lipid Transfer Protein (nsLTP) isolated from Peach fruit skin ; _BMRB_accession_number 16294 _BMRB_flat_file_name bmr16294.str _Entry_type new _Submission_date 2009-05-08 _Accession_date 2009-05-08 _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 Alexeev Yuri . . 3 Johnson Phil A. . 4 Marsh Justin A. . 5 Sancho Ana I. . 6 Mackie Alan R. . 7 Shewry Peter R. . 8 Smith Lorna J. . 9 Mills 'E. N' Clare . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 270 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-20 update BMRB 'complete entry citation' 2010-03-01 original author 'orginal release' stop_ save_ ############################# # Citation for this entry # ############################# save_Entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structural characteristics of nonspecific lipid transfer proteins explain their resistance to gastroduodenal proteolysis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20121231 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wijesinha-Bettoni Ramani . . 2 Alexeev Yuri . . 3 Johnson Phil . . 4 Marsh Justin . . 5 Sancho Ana I. . 6 Abdullah Syed U. . 7 Mackie Alan R. . 8 Shewry Peter R. . 9 Smith Lorna J. . 10 Mills 'E. N Clare' . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2130 _Page_last 2139 _Year 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_cited_reference_1_within_the_entry _Saveframe_category citation _Citation_full . _Citation_title 'Crystal Structure of Peach Pru p 3, the Prototypic Member of the Family of Plant Non-specific Lipid Transfer Protein Pan-allergens' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16388823 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pasquato Nicola . . 2 Berni Rodolfo . . 3 Folli Claudia . . 4 Folloni Silvia . . 5 Cianci Michele . . 6 Pantano Sergio . . 7 Helliwell John R. . 8 Zanotti Giuseppe . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full . _Journal_volume 356 _Journal_issue 3 _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 684 _Page_last 694 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pru p 3 (nsLTP)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'non specific lipid transfer protein from peach (Pru p 3)' $Pru_p_3_(nsLTP) stop_ _System_molecular_weight 9144 _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 of peach (Pru p 3)' save_ ######################## # Monomeric polymers # ######################## save_Pru_p_3_(nsLTP) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pru_p_3_(nsLTP) _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'the transfer of lipids between membranes' 'probably involved in the inhibition of bacterial and fungal pathogens' 'possible role in the formation of cutin layers' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; ITCGQVSSSLAPCIPYVRGG GAVPPACCNGIRNVNNLART TPDRQAACNCLKQLSASVPG VNPNNAAALPGKCGVSIPYK ISASTNCATVK ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 THR 3 CYS 4 GLY 5 GLN 6 VAL 7 SER 8 SER 9 SER 10 LEU 11 ALA 12 PRO 13 CYS 14 ILE 15 PRO 16 TYR 17 VAL 18 ARG 19 GLY 20 GLY 21 GLY 22 ALA 23 VAL 24 PRO 25 PRO 26 ALA 27 CYS 28 CYS 29 ASN 30 GLY 31 ILE 32 ARG 33 ASN 34 VAL 35 ASN 36 ASN 37 LEU 38 ALA 39 ARG 40 THR 41 THR 42 PRO 43 ASP 44 ARG 45 GLN 46 ALA 47 ALA 48 CYS 49 ASN 50 CYS 51 LEU 52 LYS 53 GLN 54 LEU 55 SER 56 ALA 57 SER 58 VAL 59 PRO 60 GLY 61 VAL 62 ASN 63 PRO 64 ASN 65 ASN 66 ALA 67 ALA 68 ALA 69 LEU 70 PRO 71 GLY 72 LYS 73 CYS 74 GLY 75 VAL 76 SER 77 ILE 78 PRO 79 TYR 80 LYS 81 ILE 82 SER 83 ALA 84 SER 85 THR 86 ASN 87 CYS 88 ALA 89 THR 90 VAL 91 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 PDB 2ALG "Crystal Structure Of Peach Pru P3, The Prototypic Member Of The Family Of Plant Non-Specific Lipid Transfer Protein Pan-Allerge" 100.00 92 100.00 100.00 5.00e-55 PDB 2B5S "Crystal Structure Of Peach Pru P3, The Prototypic Member Of The Family Of Plant Non-Specific Lipid Transfer Protein Pan-Allerge" 100.00 92 100.00 100.00 5.00e-55 EMBL CAB96876 "pru p 1 [Prunus persica]" 100.00 91 100.00 100.00 7.34e-55 GB AAV40850 "lipid transfer protein 1 precursor [Prunus persica]" 100.00 117 98.90 98.90 7.31e-55 GB AAV64877 "non-specific lipid transfer protein [Prunus persica]" 100.00 117 100.00 100.00 1.27e-55 GB ACE80965 "putative allergen Pru p 3.01 [Prunus dulcis x Prunus persica]" 100.00 117 100.00 100.00 1.27e-55 GB ADR66939 "non-specific lipid transfer protein [Prunus persica]" 100.00 117 100.00 100.00 1.27e-55 GB ADR66940 "non-specific lipid transfer protein [Prunus persica var. nucipersica]" 100.00 117 100.00 100.00 1.27e-55 REF XP_007206159 "hypothetical protein PRUPE_ppa013554mg [Prunus persica]" 100.00 117 100.00 100.00 1.27e-55 SP P81402 "RecName: Full=Non-specific lipid-transfer protein 1; Short=LTP 1; AltName: Full=Allergen Pru p 1; AltName: Full=Major allergen " 100.00 91 97.80 98.90 7.23e-54 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'non specific lipid transfer protein from peach (Pru p 3)' 3 CYS SG 'non specific lipid transfer protein from peach (Pru p 3)' 50 CYS SG single disulfide 'non specific lipid transfer protein from peach (Pru p 3)' 13 CYS SG 'non specific lipid transfer protein from peach (Pru p 3)' 27 CYS SG single disulfide 'non specific lipid transfer protein from peach (Pru p 3)' 28 CYS SG 'non specific lipid transfer protein from peach (Pru p 3)' 73 CYS SG single disulfide 'non specific lipid transfer protein from peach (Pru p 3)' 48 CYS SG 'non specific lipid transfer protein from peach (Pru p 3)' 87 CYS SG stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name 'non specific lipid transfer protein from peach (Pru p 3)' 3 CYS HG 'non specific lipid transfer protein from peach (Pru p 3)' 13 CYS HG 'non specific lipid transfer protein from peach (Pru p 3)' 27 CYS HG 'non specific lipid transfer protein from peach (Pru p 3)' 28 CYS HG 'non specific lipid transfer protein from peach (Pru p 3)' 48 CYS HG 'non specific lipid transfer protein from peach (Pru p 3)' 50 CYS HG 'non specific lipid transfer protein from peach (Pru p 3)' 73 CYS HG 'non specific lipid transfer protein from peach (Pru p 3)' 87 CYS HG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pru_p_3_(nsLTP) peach 3760 Eukaryota Viridiplantae Prunus persica 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 $Pru_p_3_(nsLTP) 'purified from the natural source' . . . . . 'purified from skin of peach fruit' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Pru_p_3_(nsLTP) . mM 2.0 3.0 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . '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 ?,AM _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_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _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 temperature 310 1 K pH 5.3 0.1 pH stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 1 K pH 5.3 0.1 pH stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 1 K pH 4 0.1 pH stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 1 K pH 6.5 0.1 pH stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 310 1 K pH 1.8 0.1 pH 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' '2D 1H-1H COSY' '2D DQF-COSY' 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 'non specific lipid transfer protein from peach (Pru p 3)' _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 THR H H 8.33 0.03 1 2 2 2 THR HA H 4.88 0.03 1 3 2 2 THR HB H 4.62 0.03 1 4 2 2 THR HG2 H 1.27 0.03 1 5 3 3 CYS H H 9.39 0.03 1 6 3 3 CYS HA H 4.62 0.03 1 7 3 3 CYS HB2 H 3.45 0.03 . 8 3 3 CYS HB3 H 2.96 0.03 . 9 4 4 GLY H H 8.79 0.03 1 10 4 4 GLY HA2 H 3.96 0.03 . 11 5 5 GLN H H 7.71 0.03 1 12 5 5 GLN HA H 4.19 0.03 1 13 5 5 GLN HB2 H 2.45 0.03 . 14 5 5 GLN HB3 H 2.41 0.03 . 15 6 6 VAL H H 7.65 0.03 1 16 6 6 VAL HA H 3.55 0.03 1 17 6 6 VAL HB H 2.33 0.03 1 18 6 6 VAL HG1 H 1.06 0.03 . 19 6 6 VAL HG2 H 0.87 0.03 . 20 7 7 SER H H 8.87 0.03 1 21 7 7 SER HA H 3.95 0.03 1 22 7 7 SER HB2 H 3.98 0.03 . 23 8 8 SER H H 8.07 0.03 1 24 8 8 SER HA H 4.29 0.03 1 25 8 8 SER HB2 H 3.99 0.03 . 26 9 9 SER H H 7.74 0.03 1 27 9 9 SER HA H 4.35 0.03 1 28 9 9 SER HB2 H 3.98 0.03 . 29 9 9 SER HB3 H 4.04 0.03 . 30 10 10 LEU H H 7.68 0.03 1 31 10 10 LEU HA H 4.47 0.03 1 32 11 11 ALA H H 7.49 0.03 1 33 11 11 ALA HA H 4.30 0.03 1 34 11 11 ALA HB H 1.63 0.03 1 35 13 13 CYS H H 8.67 0.03 1 36 13 13 CYS HA H 4.69 0.03 1 37 13 13 CYS HB2 H 3.33 0.03 . 38 13 13 CYS HB3 H 3.24 0.03 . 39 14 14 ILE H H 7.89 0.03 1 40 14 14 ILE HA H 3.90 0.03 1 41 14 14 ILE HB H 2.36 0.03 1 42 16 16 TYR H H 7.98 0.03 1 43 16 16 TYR HA H 4.40 0.03 1 44 16 16 TYR HB2 H 3.32 0.03 . 45 16 16 TYR HB3 H 3.03 0.03 . 46 17 17 VAL H H 8.47 0.03 1 47 17 17 VAL HA H 3.49 0.03 1 48 17 17 VAL HB H 2.31 0.03 1 49 17 17 VAL HG1 H 1.04 0.03 . 50 17 17 VAL HG2 H 1.10 0.03 . 51 18 18 ARG H H 7.93 0.03 1 52 18 18 ARG HA H 4.54 0.03 1 53 18 18 ARG HB2 H 1.86 0.03 . 54 18 18 ARG HB3 H 1.72 0.03 . 55 19 19 GLY H H 7.93 0.03 1 56 19 19 GLY HA2 H 4.39 0.03 . 57 19 19 GLY HA3 H 3.75 0.03 . 58 20 20 GLY H H 8.77 0.03 1 59 20 20 GLY HA2 H 3.21 0.03 . 60 20 20 GLY HA3 H 3.98 0.03 . 61 21 21 GLY H H 8.38 0.03 1 62 21 21 GLY HA2 H 3.78 0.03 . 63 21 21 GLY HA3 H 4.31 0.03 . 64 22 22 ALA H H 8.32 0.03 1 65 22 22 ALA HA H 4.36 0.03 1 66 22 22 ALA HB H 1.34 0.03 1 67 23 23 VAL H H 8.38 0.03 1 68 23 23 VAL HA H 3.85 0.03 1 69 23 23 VAL HB H 1.62 0.03 1 70 23 23 VAL HG1 H 0.54 0.03 . 71 23 23 VAL HG2 H 0.11 0.03 . 72 26 26 ALA H H 8.75 0.03 1 73 26 26 ALA HA H 4.24 0.03 1 74 26 26 ALA HB H 1.49 0.03 1 75 27 27 CYS H H 7.91 0.03 1 76 27 27 CYS HA H 4.48 0.03 1 77 27 27 CYS HB2 H 3.31 0.03 . 78 27 27 CYS HB3 H 2.69 0.03 . 79 28 28 CYS H H 7.09 0.03 1 80 28 28 CYS HA H 4.68 0.03 1 81 28 28 CYS HB2 H 2.87 0.03 . 82 28 28 CYS HB3 H 3.11 0.03 . 83 29 29 ASN H H 8.71 0.03 1 84 29 29 ASN HA H 4.43 0.03 1 85 29 29 ASN HB2 H 2.87 0.03 . 86 29 29 ASN HB3 H 2.81 0.03 . 87 30 30 GLY H H 7.83 0.03 1 88 30 30 GLY HA2 H 4.24 0.03 . 89 30 30 GLY HA3 H 3.99 0.03 . 90 31 31 ILE H H 8.16 0.03 1 91 31 31 ILE HA H 3.84 0.03 1 92 31 31 ILE HB H 1.94 0.03 1 93 32 32 ARG H H 8.14 0.03 1 94 32 32 ARG HA H 3.91 0.03 1 95 33 33 ASN H H 8.19 0.03 1 96 33 33 ASN HA H 4.48 0.03 1 97 33 33 ASN HB2 H 2.98 0.03 . 98 33 33 ASN HB3 H 3.05 0.03 . 99 34 34 VAL H H 8.03 0.03 1 100 34 34 VAL HA H 3.51 0.03 1 101 34 34 VAL HB H 2.24 0.03 1 102 34 34 VAL HG1 H 0.94 0.03 . 103 34 34 VAL HG2 H 1.16 0.03 . 104 35 35 ASN H H 7.83 0.03 1 105 35 35 ASN HA H 4.48 0.03 1 106 36 36 ASN H H 8.28 0.03 1 107 36 36 ASN HA H 4.43 0.03 1 108 36 36 ASN HB2 H 2.89 0.03 . 109 36 36 ASN HB3 H 2.95 0.03 . 110 37 37 LEU H H 7.89 0.03 1 111 37 37 LEU HA H 4.25 0.03 1 112 37 37 LEU HB2 H 1.87 0.03 . 113 37 37 LEU HB3 H 1.51 0.03 . 114 38 38 ALA H H 7.39 0.03 1 115 38 38 ALA HA H 4.33 0.03 1 116 38 38 ALA HB H 1.64 0.03 1 117 39 39 ARG H H 8.74 0.03 1 118 39 39 ARG HA H 4.49 0.03 1 119 40 40 THR H H 7.81 0.03 1 120 40 40 THR HA H 4.83 0.03 1 121 40 40 THR HB H 4.54 0.03 1 122 41 41 THR H H 9.17 0.03 1 123 41 41 THR HA H 4.13 0.03 1 124 41 41 THR HB H 4.30 0.03 1 125 43 43 ASP H H 7.29 0.03 1 126 43 43 ASP HA H 4.63 0.03 1 127 43 43 ASP HB2 H 2.83 0.03 . 128 43 43 ASP HB3 H 2.64 0.03 . 129 44 44 ARG H H 8.56 0.03 1 130 44 44 ARG HA H 4.00 0.03 1 131 44 44 ARG HB2 H 2.06 0.03 . 132 45 45 GLN H H 8.41 0.03 1 133 45 45 GLN HA H 3.68 0.03 1 134 45 45 GLN HB2 H 2.05 0.03 . 135 45 45 GLN HB3 H 2.63 0.03 . 136 46 46 ALA H H 8.07 0.03 1 137 46 46 ALA HA H 4.26 0.03 1 138 46 46 ALA HB H 1.55 0.03 1 139 47 47 ALA H H 8.63 0.03 1 140 47 47 ALA HA H 3.65 0.03 1 141 47 47 ALA HB H 1.37 0.03 1 142 48 48 CYS H H 7.99 0.03 1 143 48 48 CYS HA H 3.67 0.03 1 144 48 48 CYS HB2 H 3.23 0.03 . 145 48 48 CYS HB3 H 3.05 0.03 . 146 49 49 ASN H H 8.29 0.03 1 147 49 49 ASN HA H 4.43 0.03 1 148 49 49 ASN HB2 H 2.83 0.03 . 149 49 49 ASN HB3 H 2.74 0.03 . 150 50 50 CYS H H 8.58 0.03 1 151 50 50 CYS HA H 4.49 0.03 1 152 50 50 CYS HB2 H 3.00 0.03 . 153 51 51 LEU H H 8.61 0.03 1 154 51 51 LEU HA H 4.02 0.03 1 155 51 51 LEU HB2 H 2.15 0.03 . 156 51 51 LEU HB3 H 1.51 0.03 . 157 52 52 LYS H H 8.55 0.03 1 158 52 52 LYS HA H 4.04 0.03 1 159 53 53 GLN H H 7.76 0.03 1 160 53 53 GLN HA H 4.18 0.03 1 161 53 53 GLN HB2 H 2.47 0.03 4 162 53 53 GLN HB3 H 2.24 0.03 4 163 53 53 GLN HG2 H 2.56 0.03 4 164 56 56 ALA H H 7.57 0.03 1 165 56 56 ALA HA H 4.37 0.03 1 166 56 56 ALA HB H 1.53 0.03 1 167 57 57 SER H H 7.88 0.03 1 168 57 57 SER HA H 4.53 0.03 1 169 57 57 SER HB2 H 4.00 0.03 . 170 57 57 SER HB3 H 3.95 0.03 . 171 58 58 VAL H H 7.58 0.03 1 172 58 58 VAL HA H 4.38 0.03 1 173 58 58 VAL HB H 2.02 0.03 1 174 58 58 VAL HG1 H 0.99 0.03 . 175 58 58 VAL HG2 H 0.84 0.03 . 176 60 60 GLY H H 8.72 0.03 1 177 60 60 GLY HA2 H 4.01 0.03 . 178 60 60 GLY HA3 H 3.79 0.03 . 179 61 61 VAL H H 7.36 0.03 1 180 61 61 VAL HA H 3.43 0.03 1 181 61 61 VAL HB H 2.16 0.03 1 182 61 61 VAL HG1 H 0.95 0.03 . 183 61 61 VAL HG2 H 0.79 0.03 . 184 62 62 ASN H H 8.14 0.03 1 185 62 62 ASN HA H 5.20 0.03 1 186 62 62 ASN HB2 H 3.20 0.03 . 187 62 62 ASN HB3 H 2.87 0.03 . 188 64 64 ASN H H 8.21 0.03 1 189 64 64 ASN HA H 4.55 0.03 1 190 64 64 ASN HB2 H 2.83 0.03 . 191 64 64 ASN HB3 H 2.11 0.03 . 192 65 65 ASN H H 7.69 0.03 1 193 65 65 ASN HA H 4.56 0.03 1 194 65 65 ASN HB2 H 3.06 0.03 . 195 65 65 ASN HB3 H 2.42 0.03 . 196 66 66 ALA H H 8.06 0.03 1 197 66 66 ALA HA H 4.02 0.03 1 198 66 66 ALA HB H 1.38 0.03 1 199 67 67 ALA H H 7.64 0.03 1 200 67 67 ALA HA H 4.31 0.03 1 201 67 67 ALA HB H 1.58 0.03 1 202 68 68 ALA H H 7.48 0.03 1 203 68 68 ALA HA H 4.40 0.03 1 204 68 68 ALA HB H 1.63 0.03 1 205 69 69 LEU H H 7.37 0.03 1 206 69 69 LEU HA H 4.04 0.03 1 207 71 71 GLY H H 8.30 0.03 1 208 71 71 GLY HA2 H 3.91 0.03 . 209 71 71 GLY HA3 H 3.91 0.03 . 210 72 72 LYS H H 8.17 0.03 1 211 72 72 LYS HA H 4.17 0.03 1 212 72 72 LYS HB2 H 1.98 0.03 . 213 72 72 LYS HB3 H 1.74 0.03 . 214 73 73 CYS H H 7.79 0.03 1 215 73 73 CYS HA H 4.79 0.03 1 216 73 73 CYS HB2 H 2.65 0.03 . 217 73 73 CYS HB3 H 3.00 0.03 . 218 74 74 GLY H H 7.93 0.03 1 219 74 74 GLY HA2 H 3.90 0.03 . 220 74 74 GLY HA3 H 4.00 0.03 . 221 75 75 VAL H H 8.06 0.03 1 222 75 75 VAL HA H 4.24 0.03 1 223 75 75 VAL HB H 1.71 0.03 1 224 75 75 VAL HG1 H 0.78 0.03 . 225 75 75 VAL HG2 H 0.76 0.03 . 226 76 76 SER H H 8.41 0.03 1 227 76 76 SER HA H 4.48 0.03 1 228 76 76 SER HB2 H 3.69 0.03 . 229 77 77 ILE H H 7.83 0.03 5 230 77 77 ILE HA H 4.48 0.03 5 231 79 79 TYR H H 6.62 0.03 1 232 79 79 TYR HA H 4.75 0.03 1 233 79 79 TYR HB2 H 3.07 0.03 . 234 79 79 TYR HB3 H 2.90 0.03 . 235 80 80 LYS H H 8.29 0.03 1 236 80 80 LYS HA H 4.39 0.03 1 237 80 80 LYS HB2 H 1.68 0.03 . 238 80 80 LYS HB3 H 1.72 0.03 . 239 83 83 ALA H H 8.88 0.03 1 240 83 83 ALA HA H 4.37 0.03 1 241 83 83 ALA HB H 1.45 0.03 1 242 84 84 SER H H 8.13 0.03 5 243 84 84 SER HA H 4.55 0.03 5 244 84 84 SER HB2 H 3.96 0.03 5 245 85 85 THR H H 7.28 0.03 1 246 85 85 THR HA H 3.87 0.03 1 247 85 85 THR HB H 4.08 0.03 1 248 85 85 THR HG2 H 1.18 0.03 1 249 86 86 ASN H H 8.81 0.03 1 250 86 86 ASN HA H 4.88 0.03 1 251 86 86 ASN HB2 H 3.14 0.03 . 252 86 86 ASN HB3 H 2.82 0.03 . 253 87 87 CYS H H 8.70 0.03 1 254 87 87 CYS HA H 4.88 0.03 1 255 87 87 CYS HB2 H 2.83 0.03 . 256 88 88 ALA H H 7.97 0.03 1 257 88 88 ALA HA H 4.16 0.03 1 258 88 88 ALA HB H 1.49 0.03 1 259 89 89 THR H H 7.26 0.03 1 260 89 89 THR HA H 4.33 0.03 1 261 89 89 THR HG2 H 1.18 0.03 1 262 90 90 VAL H H 7.05 0.03 1 263 90 90 VAL HA H 3.89 0.03 1 264 90 90 VAL HB H 2.15 0.03 1 265 90 90 VAL HG1 H 1.05 0.03 . 266 90 90 VAL HG2 H 0.96 0.03 . 267 91 91 LYS H H 7.89 0.03 1 268 91 91 LYS HA H 4.39 0.03 1 269 91 91 LYS HB2 H 1.87 0.03 . 270 91 91 LYS HB3 H 1.72 0.03 . stop_ save_