data_27638 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone NMR assignment of the oleate bound form of Jug r 3, the non-specific lipid transfer protein from walnut. ; _BMRB_accession_number 27638 _BMRB_flat_file_name bmr27638.str _Entry_type original _Submission_date 2018-10-05 _Accession_date 2018-10-05 _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 Dubiela Pawel . . 2 'del Conte' Rebecca . . 3 Cantini Francesca . . 4 Borowski Tomasz . . 5 Aina Roberta . . 6 Radauer Christian . . 7 Bublin Merima . . 8 Hoffmann-Sommergruber Karin . . 9 Alessandri Stefano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 72 "13C chemical shifts" 128 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27637 'apo form' stop_ _Original_release_date 2018-10-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Impact of lipid binding on the tertiary structure and allergenic potential of Jug r 3, the non-specific lipid transfer protein from walnut ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30765752 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubiela Pawel . . 2 'del Conte' Rebecca . . 3 Cantini Francesca . . 4 Borowski Tomasz . . 5 Aina Roberta . . 6 Radauer Christian . . 7 Bublin Merima . . 8 Hoffmann-Sommergruber Karin . . 9 Alessandri Stefano . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 9 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last 2007 _Year 2019 _Details . loop_ _Keyword 'Food allergy' 'Free fatty acids' 'Jug r 3' 'Lipid interaction' NMR 'docking calculation' 'on-specific lipid transfer proteins (nsLTPs)' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Oleate-bound Jug r 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'jug r 3' $Jug_r_3 'oleic acid' $entity_OLA stop_ _System_molecular_weight 9646.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'holo Jug r 3; Oleate-bound form.' save_ ######################## # Monomeric polymers # ######################## save_Jug_r_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Jug_r_3 _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function ; Plant non-specific lipid-transfer proteins transfer phospholipids as well as galactolipids across membranes. May play a role in wax or cutin deposition in the cell walls of expanding epidermal cells and certain secretory tissues. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; EAEFVITCGQVASSVGSCIG YLRGTVPTVPPSCCNGVKSL NKAAATTADRQAACECLKKT SGSIPGLNPGLAAGLPGKCG VSVPYKISTSTNCKAVK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ALA 3 GLU 4 PHE 5 VAL 6 ILE 7 THR 8 CYS 9 GLY 10 GLN 11 VAL 12 ALA 13 SER 14 SER 15 VAL 16 GLY 17 SER 18 CYS 19 ILE 20 GLY 21 TYR 22 LEU 23 ARG 24 GLY 25 THR 26 VAL 27 PRO 28 THR 29 VAL 30 PRO 31 PRO 32 SER 33 CYS 34 CYS 35 ASN 36 GLY 37 VAL 38 LYS 39 SER 40 LEU 41 ASN 42 LYS 43 ALA 44 ALA 45 ALA 46 THR 47 THR 48 ALA 49 ASP 50 ARG 51 GLN 52 ALA 53 ALA 54 CYS 55 GLU 56 CYS 57 LEU 58 LYS 59 LYS 60 THR 61 SER 62 GLY 63 SER 64 ILE 65 PRO 66 GLY 67 LEU 68 ASN 69 PRO 70 GLY 71 LEU 72 ALA 73 ALA 74 GLY 75 LEU 76 PRO 77 GLY 78 LYS 79 CYS 80 GLY 81 VAL 82 SER 83 VAL 84 PRO 85 TYR 86 LYS 87 ILE 88 SER 89 THR 90 SER 91 THR 92 ASN 93 CYS 94 LYS 95 ALA 96 VAL 97 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNIPROT 'C5H617 (C5H617_9ROSI)' 'Jug r 3' . . . . . stop_ save_ ############# # Ligands # ############# save_OLA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'OLEIC ACID' _BMRB_code OLA _PDB_code OLA _Molecular_mass 282.461 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? HO2 HO2 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 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 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 DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? 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 ? ? DOUB C9 C10 ? ? SING C9 H9 ? ? SING C10 C11 ? ? SING C10 H10 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 C15 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? 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 $Jug_r_3 'English walnut' 51240 Eukaryota Viridiplantae Juglans regia 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 $Jug_r_3 'recombinant technology' . Pichia pastoris GS115 'pPICZaA-Jug r 3' 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 $Jug_r_3 0.25 mM 0.2 0.3 [U-15N] 'sodium acetate' 20 mM . . 'natural abundance' Nacl 0.1 M . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Jug_r_3 0.25 mM 0.2 0.3 '[U-13C; U-15N]' 'sodium acetate' 20 mM . . 'natural abundance' Nacl 0.1 M . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM sodium acetate + 0.1 M Nacl + oleate ( Jug r 3:OLE ratio of 1:6).' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '13C dioxane methyl group pp 61.3 external NMR tube' 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 dioxane C 13 'methylene carbon' ppm 61.3 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_backbone_chemical_shifts_of_oleate-bound_jug_r_3 _Saveframe_category assigned_chemical_shifts _Details 'backbone chemical shifts of oleate - bound jug r 3' loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'jug r 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 ALA H H 8.670 0.020 1 2 2 2 ALA CA C 49.817 0.3 1 3 2 2 ALA CB C 16.169 0.3 1 4 2 2 ALA N N 125.329 0.3 1 5 3 3 GLU H H 8.372 0.020 1 6 3 3 GLU CA C 54.199 0.3 1 7 3 3 GLU CB C 27.272 0.3 1 8 3 3 GLU N N 120.110 0.3 1 9 4 4 PHE H H 8.128 0.020 1 10 4 4 PHE CA C 54.919 0.3 1 11 4 4 PHE CB C 36.581 0.3 1 12 4 4 PHE N N 120.615 0.3 1 13 5 5 VAL H H 7.880 0.020 1 14 5 5 VAL CA C 59.204 0.3 1 15 5 5 VAL N N 121.413 0.3 1 16 6 6 ILE H H 8.025 0.020 1 17 6 6 ILE CA C 58.940 0.3 1 18 6 6 ILE CB C 34.920 0.3 1 19 6 6 ILE N N 124.039 0.3 1 20 7 7 THR H H 7.692 0.020 1 21 7 7 THR CA C 57.670 0.3 1 22 7 7 THR N N 114.918 0.3 1 23 12 12 ALA H H 8.373 0.020 1 24 12 12 ALA CA C 52.430 0.3 1 25 12 12 ALA CB C 15.247 0.3 1 26 12 12 ALA N N 121.134 0.3 1 27 13 13 SER H H 7.942 0.020 1 28 13 13 SER CA C 58.345 0.3 1 29 13 13 SER CB C 60.031 0.3 1 30 13 13 SER N N 111.917 0.3 1 31 14 14 SER H H 7.882 0.020 1 32 14 14 SER CA C 59.659 0.3 1 33 14 14 SER CB C 60.249 0.3 1 34 14 14 SER N N 117.104 0.3 1 35 17 17 SER H H 8.535 0.020 1 36 17 17 SER CA C 57.165 0.3 1 37 17 17 SER N N 114.310 0.3 1 38 18 18 CYS H H 8.403 0.020 1 39 18 18 CYS CA C 51.654 0.3 1 40 18 18 CYS CB C 39.941 0.3 1 41 18 18 CYS N N 117.699 0.3 1 42 19 19 ILE H H 7.300 0.020 1 43 19 19 ILE CA C 63.122 0.3 1 44 19 19 ILE CB C 33.543 0.3 1 45 19 19 ILE N N 118.677 0.3 1 46 20 20 GLY H H 8.406 0.020 1 47 20 20 GLY CA C 44.848 0.3 1 48 20 20 GLY N N 108.239 0.3 1 49 21 21 TYR H H 8.767 0.020 1 50 21 21 TYR CA C 58.580 0.3 1 51 21 21 TYR CB C 35.007 0.3 1 52 21 21 TYR N N 124.267 0.3 1 53 22 22 LEU H H 8.019 0.020 1 54 22 22 LEU CA C 54.435 0.3 1 55 22 22 LEU CB C 39.250 0.3 1 56 22 22 LEU N N 118.266 0.3 1 57 23 23 ARG H H 7.884 0.020 1 58 23 23 ARG CA C 53.414 0.3 1 59 23 23 ARG CB C 28.623 0.3 1 60 23 23 ARG N N 115.564 0.3 1 61 24 24 GLY H H 7.846 0.020 1 62 24 24 GLY CA C 42.557 0.3 1 63 24 24 GLY N N 107.795 0.3 1 64 25 25 THR H H 8.161 0.020 1 65 25 25 THR CA C 60.615 0.3 1 66 25 25 THR CB C 66.173 0.3 1 67 25 25 THR N N 111.926 0.3 1 68 26 26 VAL H H 6.787 0.020 1 69 26 26 VAL CA C 55.345 0.3 1 70 26 26 VAL CB C 31.449 0.3 1 71 26 26 VAL N N 115.779 0.3 1 72 28 28 THR H H 7.031 0.020 1 73 28 28 THR CA C 56.398 0.3 1 74 28 28 THR CB C 68.126 0.3 1 75 28 28 THR N N 109.815 0.3 1 76 29 29 VAL H H 8.269 0.020 1 77 29 29 VAL CA C 57.045 0.3 1 78 29 29 VAL CB C 29.085 0.3 1 79 29 29 VAL N N 124.287 0.3 1 80 32 32 SER H H 8.455 0.020 1 81 32 32 SER CA C 58.177 0.3 1 82 32 32 SER CB C 59.026 0.3 1 83 32 32 SER N N 110.756 0.3 1 84 33 33 CYS H H 7.538 0.020 1 85 33 33 CYS CA C 55.862 0.3 1 86 33 33 CYS CB C 35.904 0.3 1 87 33 33 CYS N N 122.082 0.3 1 88 34 34 CYS H H 6.897 0.020 1 89 34 34 CYS CA C 51.862 0.3 1 90 34 34 CYS N N 115.380 0.3 1 91 35 35 ASN H H 8.806 0.020 1 92 35 35 ASN CA C 53.527 0.3 1 93 35 35 ASN CB C 34.704 0.3 1 94 35 35 ASN N N 119.271 0.3 1 95 36 36 GLY H H 7.879 0.020 1 96 36 36 GLY CA C 44.660 0.3 1 97 36 36 GLY N N 111.139 0.3 1 98 37 37 VAL H H 8.393 0.020 1 99 37 37 VAL CA C 64.243 0.3 1 100 37 37 VAL CB C 28.715 0.3 1 101 37 37 VAL N N 122.257 0.3 1 102 38 38 LYS H H 8.346 0.020 1 103 38 38 LYS CA C 57.637 0.3 1 104 38 38 LYS CB C 29.612 0.3 1 105 38 38 LYS N N 118.486 0.3 1 106 39 39 SER H H 8.199 0.020 1 107 39 39 SER CA C 59.041 0.3 1 108 39 39 SER CB C 59.866 0.3 1 109 39 39 SER N N 115.664 0.3 1 110 40 40 LEU H H 8.334 0.020 1 111 40 40 LEU CA C 54.566 0.3 1 112 40 40 LEU N N 124.082 0.3 1 113 41 41 ASN H H 8.050 0.020 1 114 41 41 ASN CA C 52.388 0.3 1 115 41 41 ASN CB C 36.732 0.3 1 116 41 41 ASN N N 115.300 0.3 1 117 42 42 LYS H H 7.583 0.020 1 118 42 42 LYS CA C 55.041 0.3 1 119 42 42 LYS CB C 29.846 0.3 1 120 42 42 LYS N N 116.381 0.3 1 121 43 43 ALA H H 7.773 0.020 1 122 43 43 ALA CA C 50.727 0.3 1 123 43 43 ALA CB C 15.787 0.3 1 124 43 43 ALA N N 119.651 0.3 1 125 44 44 ALA H H 7.657 0.020 1 126 44 44 ALA CA C 48.426 0.3 1 127 44 44 ALA CB C 14.231 0.3 1 128 44 44 ALA N N 121.192 0.3 1 129 45 45 ALA H H 7.992 0.020 1 130 45 45 ALA CA C 50.660 0.3 1 131 45 45 ALA CB C 17.642 0.3 1 132 45 45 ALA N N 125.804 0.3 1 133 46 46 THR H H 7.984 0.020 1 134 46 46 THR CA C 56.792 0.3 1 135 46 46 THR CB C 70.034 0.3 1 136 46 46 THR N N 108.183 0.3 1 137 47 47 THR H H 8.851 0.020 1 138 47 47 THR CA C 65.126 0.3 1 139 47 47 THR CB C 66.232 0.3 1 140 47 47 THR N N 119.934 0.3 1 141 48 48 ALA H H 8.486 0.020 1 142 48 48 ALA CA C 52.636 0.3 1 143 48 48 ALA CB C 15.253 0.3 1 144 48 48 ALA N N 121.693 0.3 1 145 49 49 ASP H H 7.844 0.020 1 146 49 49 ASP CA C 54.766 0.3 1 147 49 49 ASP CB C 39.132 0.3 1 148 49 49 ASP N N 117.411 0.3 1 149 50 50 ARG H H 8.261 0.020 1 150 50 50 ARG CA C 57.880 0.3 1 151 50 50 ARG CB C 28.898 0.3 1 152 50 50 ARG N N 120.183 0.3 1 153 51 51 GLN H H 8.603 0.020 1 154 51 51 GLN CA C 57.458 0.3 1 155 51 51 GLN CB C 24.126 0.3 1 156 51 51 GLN N N 119.162 0.3 1 157 52 52 ALA H H 7.888 0.020 1 158 52 52 ALA CA C 52.248 0.3 1 159 52 52 ALA CB C 15.379 0.3 1 160 52 52 ALA N N 121.192 0.3 1 161 53 53 ALA H H 8.638 0.020 1 162 53 53 ALA CA C 53.040 0.3 1 163 53 53 ALA N N 120.296 0.3 1 164 54 54 CYS H H 8.045 0.020 1 165 54 54 CYS CA C 57.621 0.3 1 166 54 54 CYS N N 117.482 0.3 1 167 57 57 LEU H H 8.769 0.020 1 168 57 57 LEU CA C 55.412 0.3 1 169 57 57 LEU CB C 38.360 0.3 1 170 57 57 LEU N N 123.186 0.3 1 171 59 59 LYS H H 7.754 0.020 1 172 59 59 LYS CA C 56.263 0.3 1 173 59 59 LYS CB C 29.220 0.3 1 174 59 59 LYS N N 118.911 0.3 1 175 61 61 SER H H 8.119 0.020 1 176 61 61 SER CA C 59.964 0.3 1 177 61 61 SER CB C 60.405 0.3 1 178 61 61 SER N N 115.995 0.3 1 179 62 62 GLY H H 7.560 0.020 1 180 62 62 GLY CA C 42.853 0.3 1 181 62 62 GLY N N 105.702 0.3 1 182 63 63 SER H H 7.627 0.020 1 183 63 63 SER CA C 56.178 0.3 1 184 63 63 SER CB C 61.665 0.3 1 185 63 63 SER N N 113.517 0.3 1 186 64 64 ILE H H 7.247 0.020 1 187 64 64 ILE CA C 55.597 0.3 1 188 64 64 ILE CB C 35.962 0.3 1 189 64 64 ILE N N 122.910 0.3 1 190 66 66 GLY H H 8.703 0.020 1 191 66 66 GLY CA C 42.971 0.3 1 192 66 66 GLY N N 109.219 0.3 1 193 67 67 LEU H H 7.507 0.020 1 194 67 67 LEU CA C 53.415 0.3 1 195 67 67 LEU CB C 39.091 0.3 1 196 67 67 LEU N N 119.386 0.3 1 197 70 70 GLY H H 8.236 0.020 1 198 70 70 GLY CA C 44.115 0.3 1 199 70 70 GLY N N 108.875 0.3 1 200 71 71 LEU H H 7.684 0.020 1 201 71 71 LEU CA C 53.819 0.3 1 202 71 71 LEU CB C 38.128 0.3 1 203 71 71 LEU N N 121.783 0.3 1 204 72 72 ALA H H 7.941 0.020 1 205 72 72 ALA CA C 52.623 0.3 1 206 72 72 ALA CB C 14.841 0.3 1 207 72 72 ALA N N 121.574 0.3 1 208 73 73 ALA H H 7.835 0.020 1 209 73 73 ALA CA C 51.676 0.3 1 210 73 73 ALA CB C 15.080 0.3 1 211 73 73 ALA N N 117.139 0.3 1 212 74 74 GLY H H 7.456 0.020 1 213 74 74 GLY CA C 42.205 0.3 1 214 74 74 GLY N N 101.096 0.3 1 215 75 75 LEU H H 7.331 0.020 1 216 75 75 LEU CA C 57.047 0.3 1 217 75 75 LEU CB C 36.989 0.3 1 218 75 75 LEU N N 122.027 0.3 1 219 77 77 GLY H H 8.311 0.020 1 220 77 77 GLY CA C 44.299 0.3 1 221 77 77 GLY N N 105.137 0.3 1 222 78 78 LYS H H 7.984 0.020 1 223 78 78 LYS CA C 54.864 0.3 1 224 78 78 LYS CB C 28.974 0.3 1 225 78 78 LYS N N 122.236 0.3 1 226 79 79 CYS H H 7.700 0.020 1 227 79 79 CYS CA C 50.442 0.3 1 228 79 79 CYS CB C 33.464 0.3 1 229 79 79 CYS N N 114.415 0.3 1 230 80 80 GLY H H 7.828 0.020 1 231 80 80 GLY CA C 43.817 0.3 1 232 80 80 GLY N N 109.031 0.3 1 233 81 81 VAL H H 8.089 0.020 1 234 81 81 VAL CA C 57.165 0.3 1 235 81 81 VAL CB C 31.771 0.3 1 236 81 81 VAL N N 119.522 0.3 1 237 82 82 SER H H 8.410 0.020 1 238 82 82 SER CA C 54.013 0.3 1 239 82 82 SER CB C 60.086 0.3 1 240 82 82 SER N N 121.070 0.3 1 241 83 83 VAL H H 8.058 0.020 1 242 83 83 VAL CA C 55.544 0.3 1 243 83 83 VAL CB C 30.805 0.3 1 244 83 83 VAL N N 123.978 0.3 1 245 90 90 SER H H 8.109 0.020 1 246 90 90 SER CA C 54.807 0.3 1 247 90 90 SER CB C 61.014 0.3 1 248 90 90 SER N N 113.817 0.3 1 249 91 91 THR H H 7.428 0.020 1 250 91 91 THR CA C 61.478 0.3 1 251 91 91 THR CB C 67.388 0.3 1 252 91 91 THR N N 121.193 0.3 1 253 93 93 CYS H H 8.942 0.020 1 254 93 93 CYS CA C 52.774 0.3 1 255 93 93 CYS CB C 33.659 0.3 1 256 93 93 CYS N N 125.545 0.3 1 257 94 94 LYS H H 7.665 0.020 1 258 94 94 LYS CA C 54.349 0.3 1 259 94 94 LYS CB C 28.233 0.3 1 260 94 94 LYS N N 115.259 0.3 1 261 95 95 ALA H H 7.187 0.020 1 262 95 95 ALA CA C 48.651 0.3 1 263 95 95 ALA CB C 16.235 0.3 1 264 95 95 ALA N N 119.499 0.3 1 265 96 96 VAL H H 6.822 0.020 1 266 96 96 VAL CA C 60.755 0.3 1 267 96 96 VAL CB C 29.849 0.3 1 268 96 96 VAL N N 120.379 0.3 1 269 97 97 LYS H H 7.786 0.020 1 270 97 97 LYS CA C 54.456 0.3 1 271 97 97 LYS CB C 31.218 0.3 1 272 97 97 LYS N N 130.609 0.3 1 stop_ save_