data_27637 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone NMR assignment of the apo form of Jug r 3, the non-specific lipid transfer protein from walnut. ; _BMRB_accession_number 27637 _BMRB_flat_file_name bmr27637.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" 80 "13C chemical shifts" 220 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27638 'oleate bound 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-free Jug r 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'jug r 3' $Jug_r_3 stop_ _System_molecular_weight 9646.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'apo Jug r 3' 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_ #################### # 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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM sodium acetate + 0.1 M Nacl' 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_shift_oleate_-free_jug_r_3 _Saveframe_category assigned_chemical_shifts _Details 'backbone chemical shifts of apo jug r 3 protein' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' 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 8.681 0.020 1 2 2 2 ALA C C 174.398 0.3 1 3 2 2 ALA CA C 49.817 0.3 1 4 2 2 ALA CB C 16.169 0.3 1 5 2 2 ALA N N 125.434 0.3 1 6 3 3 GLU H H 8.414 0.020 1 7 3 3 GLU C C 173.508 0.3 1 8 3 3 GLU CA C 54.199 0.3 1 9 3 3 GLU CB C 27.272 0.3 1 10 3 3 GLU N N 120.369 0.3 1 11 4 4 PHE H H 8.194 0.020 1 12 4 4 PHE C C 172.345 0.3 1 13 4 4 PHE CA C 54.919 0.3 1 14 4 4 PHE CB C 36.581 0.3 1 15 4 4 PHE N N 120.645 0.3 1 16 5 5 VAL H H 7.808 0.020 1 17 5 5 VAL C C 173.319 0.3 1 18 5 5 VAL CA C 59.204 0.3 1 19 5 5 VAL N N 121.710 0.3 1 20 6 6 ILE H H 8.015 0.020 1 21 6 6 ILE C C 172.631 0.3 1 22 6 6 ILE CA C 58.940 0.3 1 23 6 6 ILE CB C 34.920 0.3 1 24 6 6 ILE N N 124.165 0.3 1 25 7 7 THR H H 7.685 0.020 1 26 7 7 THR CA C 57.670 0.3 1 27 7 7 THR N N 114.806 0.3 1 28 12 12 ALA H H 8.372 0.020 1 29 12 12 ALA CA C 52.430 0.3 1 30 12 12 ALA CB C 15.247 0.3 1 31 12 12 ALA N N 121.180 0.3 1 32 13 13 SER H H 7.920 0.020 1 33 13 13 SER C C 174.694 0.3 1 34 13 13 SER CA C 58.345 0.3 1 35 13 13 SER CB C 60.031 0.3 1 36 13 13 SER N N 112.175 0.3 1 37 14 14 SER H H 7.957 0.020 1 38 14 14 SER C C 173.359 0.3 1 39 14 14 SER CA C 59.659 0.3 1 40 14 14 SER CB C 60.249 0.3 1 41 14 14 SER N N 118.001 0.3 1 42 17 17 SER H H 8.455 0.020 1 43 17 17 SER C C 172.672 0.3 1 44 17 17 SER CA C 57.165 0.3 1 45 17 17 SER N N 114.496 0.3 1 46 18 18 CYS H H 8.428 0.020 1 47 18 18 CYS C C 172.699 0.3 1 48 18 18 CYS CA C 51.654 0.3 1 49 18 18 CYS CB C 39.941 0.3 1 50 18 18 CYS N N 117.594 0.3 1 51 19 19 ILE H H 7.316 0.020 1 52 19 19 ILE C C 173.548 0.3 1 53 19 19 ILE CA C 63.122 0.3 1 54 19 19 ILE CB C 33.543 0.3 1 55 19 19 ILE N N 118.738 0.3 1 56 20 20 GLY H H 8.379 0.020 1 57 20 20 GLY C C 173.993 0.3 1 58 20 20 GLY CA C 44.848 0.3 1 59 20 20 GLY N N 108.006 0.3 1 60 21 21 TYR H H 8.671 0.020 1 61 21 21 TYR C C 175.557 0.3 1 62 21 21 TYR CA C 58.580 0.3 1 63 21 21 TYR CB C 35.007 0.3 1 64 21 21 TYR N N 124.169 0.3 1 65 22 22 LEU H H 8.170 0.020 1 66 22 22 LEU C C 174.236 0.3 1 67 22 22 LEU CA C 54.435 0.3 1 68 22 22 LEU CB C 39.250 0.3 1 69 22 22 LEU N N 118.332 0.3 1 70 23 23 ARG H H 7.883 0.020 1 71 23 23 ARG C C 174.455 0.3 1 72 23 23 ARG CA C 53.414 0.3 1 73 23 23 ARG CB C 28.623 0.3 1 74 23 23 ARG N N 115.060 0.3 1 75 24 24 GLY H H 7.845 0.020 1 76 24 24 GLY C C 173.063 0.3 1 77 24 24 GLY CA C 42.557 0.3 1 78 24 24 GLY N N 107.798 0.3 1 79 25 25 THR H H 8.136 0.020 1 80 25 25 THR C C 171.566 0.3 1 81 25 25 THR CA C 60.615 0.3 1 82 25 25 THR CB C 66.173 0.3 1 83 25 25 THR N N 111.722 0.3 1 84 26 26 VAL H H 6.797 0.020 1 85 26 26 VAL C C 173.009 0.3 1 86 26 26 VAL CA C 55.345 0.3 1 87 26 26 VAL CB C 31.449 0.3 1 88 26 26 VAL N N 116.392 0.3 1 89 28 28 THR H H 7.037 0.020 1 90 28 28 THR C C 170.339 0.3 1 91 28 28 THR CA C 56.398 0.3 1 92 28 28 THR CB C 68.126 0.3 1 93 28 28 THR N N 110.196 0.3 1 94 29 29 VAL H H 8.295 0.020 1 95 29 29 VAL C C 171.324 0.3 1 96 29 29 VAL CA C 57.045 0.3 1 97 29 29 VAL CB C 29.085 0.3 1 98 29 29 VAL N N 124.813 0.3 1 99 32 32 SER H H 8.436 0.020 1 100 32 32 SER C C 174.357 0.3 1 101 32 32 SER CA C 58.177 0.3 1 102 32 32 SER CB C 59.026 0.3 1 103 32 32 SER N N 110.697 0.3 1 104 33 33 CYS H H 7.486 0.020 1 105 33 33 CYS C C 172.861 0.3 1 106 33 33 CYS CA C 55.862 0.3 1 107 33 33 CYS CB C 35.904 0.3 1 108 33 33 CYS N N 122.236 0.3 1 109 34 34 CYS H H 6.960 0.020 1 110 34 34 CYS C C 174.735 0.3 1 111 34 34 CYS CA C 51.862 0.3 1 112 34 34 CYS N N 116.047 0.3 1 113 35 35 ASN H H 8.808 0.020 1 114 35 35 ASN C C 175.503 0.3 1 115 35 35 ASN CA C 53.527 0.3 1 116 35 35 ASN CB C 34.704 0.3 1 117 35 35 ASN N N 119.232 0.3 1 118 36 36 GLY H H 7.881 0.020 1 119 36 36 GLY C C 173.090 0.3 1 120 36 36 GLY CA C 44.660 0.3 1 121 36 36 GLY N N 111.029 0.3 1 122 37 37 VAL H H 8.252 0.020 1 123 37 37 VAL C C 175.382 0.3 1 124 37 37 VAL CA C 64.243 0.3 1 125 37 37 VAL CB C 28.715 0.3 1 126 37 37 VAL N N 122.130 0.3 1 127 38 38 LYS H H 8.395 0.020 1 128 38 38 LYS C C 176.770 0.3 1 129 38 38 LYS CA C 57.637 0.3 1 130 38 38 LYS CB C 29.612 0.3 1 131 38 38 LYS N N 119.265 0.3 1 132 39 39 SER H H 8.184 0.020 1 133 39 39 SER C C 173.885 0.3 1 134 39 39 SER CA C 59.041 0.3 1 135 39 39 SER CB C 59.866 0.3 1 136 39 39 SER N N 115.697 0.3 1 137 40 40 LEU H H 7.987 0.020 1 138 40 40 LEU CA C 54.566 0.3 1 139 40 40 LEU N N 122.982 0.3 1 140 41 41 ASN H H 7.717 0.020 1 141 41 41 ASN C C 173.885 0.3 1 142 41 41 ASN CA C 52.388 0.3 1 143 41 41 ASN CB C 36.732 0.3 1 144 41 41 ASN N N 116.116 0.3 1 145 42 42 LYS H H 7.711 0.020 1 146 42 42 LYS C C 174.869 0.3 1 147 42 42 LYS CA C 55.041 0.3 1 148 42 42 LYS CB C 29.846 0.3 1 149 42 42 LYS N N 118.278 0.3 1 150 43 43 ALA H H 7.868 0.020 1 151 43 43 ALA C C 175.190 0.3 1 152 43 43 ALA CA C 50.727 0.3 1 153 43 43 ALA CB C 15.787 0.3 1 154 43 43 ALA N N 120.543 0.3 1 155 44 44 ALA H H 7.489 0.020 1 156 44 44 ALA C C 172.807 0.3 1 157 44 44 ALA CA C 48.426 0.3 1 158 44 44 ALA CB C 14.231 0.3 1 159 44 44 ALA N N 119.972 0.3 1 160 45 45 ALA H H 8.193 0.020 1 161 45 45 ALA C C 175.287 0.3 1 162 45 45 ALA CA C 50.660 0.3 1 163 45 45 ALA CB C 17.642 0.3 1 164 45 45 ALA N N 126.148 0.3 1 165 46 46 THR H H 8.022 0.020 1 166 46 46 THR C C 172.766 0.3 1 167 46 46 THR CA C 56.792 0.3 1 168 46 46 THR CB C 70.034 0.3 1 169 46 46 THR N N 108.645 0.3 1 170 47 47 THR H H 8.802 0.020 1 171 47 47 THR C C 173.012 0.3 1 172 47 47 THR CA C 65.126 0.3 1 173 47 47 THR CB C 66.232 0.3 1 174 47 47 THR N N 119.703 0.3 1 175 48 48 ALA H H 8.412 0.020 1 176 48 48 ALA C C 178.213 0.3 1 177 48 48 ALA CA C 52.636 0.3 1 178 48 48 ALA CB C 15.253 0.3 1 179 48 48 ALA N N 121.667 0.3 1 180 49 49 ASP H H 7.812 0.020 1 181 49 49 ASP C C 175.854 0.3 1 182 49 49 ASP CA C 54.766 0.3 1 183 49 49 ASP CB C 39.132 0.3 1 184 49 49 ASP N N 117.986 0.3 1 185 50 50 ARG H H 8.242 0.020 1 186 50 50 ARG C C 175.988 0.3 1 187 50 50 ARG CA C 57.880 0.3 1 188 50 50 ARG CB C 28.898 0.3 1 189 50 50 ARG N N 120.666 0.3 1 190 51 51 GLN H H 8.547 0.020 1 191 51 51 GLN C C 175.503 0.3 1 192 51 51 GLN CA C 57.458 0.3 1 193 51 51 GLN CB C 24.126 0.3 1 194 51 51 GLN N N 118.080 0.3 1 195 52 52 ALA H H 7.879 0.020 1 196 52 52 ALA C C 177.701 0.3 1 197 52 52 ALA CA C 52.248 0.3 1 198 52 52 ALA CB C 15.379 0.3 1 199 52 52 ALA N N 121.183 0.3 1 200 53 53 ALA H H 8.392 0.020 1 201 53 53 ALA C C 175.624 0.3 1 202 53 53 ALA CA C 53.040 0.3 1 203 53 53 ALA N N 121.806 0.3 1 204 54 54 CYS H H 7.764 0.020 1 205 54 54 CYS C C 173.885 0.3 1 206 54 54 CYS CA C 57.621 0.3 1 207 54 54 CYS CB C 30.921 0.3 1 208 54 54 CYS N N 117.020 0.3 1 209 55 55 GLU H H 8.308 0.020 1 210 55 55 GLU C C 177.512 0.3 1 211 55 55 GLU CA C 56.297 0.3 1 212 55 55 GLU CB C 26.088 0.3 1 213 55 55 GLU N N 122.124 0.3 1 214 56 56 CYS H H 8.413 0.020 1 215 56 56 CYS C C 175.557 0.3 1 216 56 56 CYS CA C 54.721 0.3 1 217 56 56 CYS CB C 34.632 0.3 1 218 56 56 CYS N N 118.382 0.3 1 219 57 57 LEU H H 8.566 0.020 1 220 57 57 LEU C C 176.150 0.3 1 221 57 57 LEU CA C 55.412 0.3 1 222 57 57 LEU CB C 38.360 0.3 1 223 57 57 LEU N N 123.426 0.3 1 224 58 58 LYS H H 8.641 0.020 1 225 58 58 LYS CA C 57.030 0.3 1 226 58 58 LYS CB C 30.670 0.3 1 227 58 58 LYS N N 125.472 0.3 1 228 59 59 LYS H H 7.856 0.020 1 229 59 59 LYS C C 177.606 0.3 1 230 59 59 LYS CA C 56.263 0.3 1 231 59 59 LYS CB C 29.220 0.3 1 232 59 59 LYS N N 119.360 0.3 1 233 60 60 THR H H 8.371 0.020 1 234 60 60 THR CA C 64.614 0.3 1 235 60 60 THR CB C 65.690 0.3 1 236 60 60 THR N N 117.891 0.3 1 237 61 61 SER H H 8.150 0.020 1 238 61 61 SER C C 172.433 0.3 1 239 61 61 SER CA C 59.964 0.3 1 240 61 61 SER CB C 60.405 0.3 1 241 61 61 SER N N 115.979 0.3 1 242 62 62 GLY H H 7.493 0.020 1 243 62 62 GLY C C 171.661 0.3 1 244 62 62 GLY CA C 42.853 0.3 1 245 62 62 GLY N N 106.149 0.3 1 246 63 63 SER H H 7.585 0.020 1 247 63 63 SER C C 171.081 0.3 1 248 63 63 SER CA C 56.178 0.3 1 249 63 63 SER CB C 61.665 0.3 1 250 63 63 SER N N 113.937 0.3 1 251 64 64 ILE H H 7.101 0.020 1 252 64 64 ILE C C 170.838 0.3 1 253 64 64 ILE CA C 55.597 0.3 1 254 64 64 ILE CB C 35.962 0.3 1 255 64 64 ILE N N 122.882 0.3 1 256 66 66 GLY H H 8.825 0.020 1 257 66 66 GLY C C 171.661 0.3 1 258 66 66 GLY CA C 42.971 0.3 1 259 66 66 GLY N N 110.812 0.3 1 260 67 67 LEU H H 7.228 0.020 1 261 67 67 LEU C C 173.373 0.3 1 262 67 67 LEU CA C 53.415 0.3 1 263 67 67 LEU CB C 39.091 0.3 1 264 67 67 LEU N N 119.706 0.3 1 265 68 68 ASN H H 8.616 0.020 1 266 68 68 ASN C C 171.297 0.3 1 267 68 68 ASN CA C 48.096 0.3 1 268 68 68 ASN CB C 36.562 0.3 1 269 68 68 ASN N N 127.589 0.3 1 270 70 70 GLY H H 8.290 0.020 1 271 70 70 GLY C C 174.586 0.3 1 272 70 70 GLY CA C 44.115 0.3 1 273 70 70 GLY N N 108.593 0.3 1 274 71 71 LEU H H 7.672 0.020 1 275 71 71 LEU C C 177.930 0.3 1 276 71 71 LEU CA C 53.819 0.3 1 277 71 71 LEU CB C 38.128 0.3 1 278 71 71 LEU N N 121.996 0.3 1 279 72 72 ALA H H 7.717 0.020 1 280 72 72 ALA C C 175.854 0.3 1 281 72 72 ALA CA C 52.623 0.3 1 282 72 72 ALA CB C 14.841 0.3 1 283 72 72 ALA N N 121.112 0.3 1 284 73 73 ALA H H 7.941 0.020 1 285 73 73 ALA C C 177.849 0.3 1 286 73 73 ALA CA C 51.676 0.3 1 287 73 73 ALA CB C 15.080 0.3 1 288 73 73 ALA N N 117.432 0.3 1 289 74 74 GLY H H 7.581 0.020 1 290 74 74 GLY C C 171.849 0.3 1 291 74 74 GLY CA C 42.205 0.3 1 292 74 74 GLY N N 101.662 0.3 1 293 75 75 LEU H H 7.220 0.020 1 294 75 75 LEU C C 171.283 0.3 1 295 75 75 LEU CA C 57.047 0.3 1 296 75 75 LEU CB C 36.989 0.3 1 297 75 75 LEU N N 121.896 0.3 1 298 77 77 GLY H H 8.205 0.020 1 299 77 77 GLY C C 175.341 0.3 1 300 77 77 GLY CA C 44.299 0.3 1 301 77 77 GLY N N 105.224 0.3 1 302 78 78 LYS H H 8.108 0.020 1 303 78 78 LYS C C 176.245 0.3 1 304 78 78 LYS CA C 54.864 0.3 1 305 78 78 LYS CB C 28.974 0.3 1 306 78 78 LYS N N 122.240 0.3 1 307 79 79 CYS H H 7.752 0.020 1 308 79 79 CYS C C 172.186 0.3 1 309 79 79 CYS CA C 50.442 0.3 1 310 79 79 CYS CB C 33.464 0.3 1 311 79 79 CYS N N 114.466 0.3 1 312 80 80 GLY H H 7.904 0.020 1 313 80 80 GLY C C 171.526 0.3 1 314 80 80 GLY CA C 43.817 0.3 1 315 80 80 GLY N N 110.192 0.3 1 316 81 81 VAL H H 7.990 0.020 1 317 81 81 VAL C C 171.485 0.3 1 318 81 81 VAL CA C 57.165 0.3 1 319 81 81 VAL CB C 31.771 0.3 1 320 81 81 VAL N N 117.758 0.3 1 321 82 82 SER H H 8.378 0.020 1 322 82 82 SER C C 171.013 0.3 1 323 82 82 SER CA C 54.013 0.3 1 324 82 82 SER CB C 60.086 0.3 1 325 82 82 SER N N 120.684 0.3 1 326 83 83 VAL H H 7.921 0.020 1 327 83 83 VAL C C 173.238 0.3 1 328 83 83 VAL CA C 55.544 0.3 1 329 83 83 VAL CB C 30.805 0.3 1 330 83 83 VAL N N 124.557 0.3 1 331 88 88 SER H H 7.417 0.020 1 332 88 88 SER C C 171.162 0.3 1 333 88 88 SER CA C 54.072 0.3 1 334 88 88 SER CB C 62.123 0.3 1 335 88 88 SER N N 120.279 0.3 1 336 89 89 THR H H 8.510 0.020 1 337 89 89 THR C C 172.537 0.3 1 338 89 89 THR CA C 61.351 0.3 1 339 89 89 THR CB C 65.999 0.3 1 340 89 89 THR N N 112.539 0.3 1 341 90 90 SER H H 8.101 0.020 1 342 90 90 SER C C 171.876 0.3 1 343 90 90 SER CA C 54.807 0.3 1 344 90 90 SER CB C 61.014 0.3 1 345 90 90 SER N N 113.113 0.3 1 346 91 91 THR H H 7.016 0.020 1 347 91 91 THR C C 169.342 0.3 1 348 91 91 THR CA C 61.478 0.3 1 349 91 91 THR CB C 67.388 0.3 1 350 91 91 THR N N 120.591 0.3 1 351 92 92 ASN H H 8.754 0.020 1 352 92 92 ASN C C 173.953 0.3 1 353 92 92 ASN CA C 48.266 0.3 1 354 92 92 ASN CB C 33.788 0.3 1 355 92 92 ASN N N 123.130 0.3 1 356 93 93 CYS H H 9.111 0.020 1 357 93 93 CYS C C 173.076 0.3 1 358 93 93 CYS CA C 52.774 0.3 1 359 93 93 CYS CB C 33.659 0.3 1 360 93 93 CYS N N 126.479 0.3 1 361 94 94 LYS H H 7.642 0.020 1 362 94 94 LYS C C 173.993 0.3 1 363 94 94 LYS CA C 54.349 0.3 1 364 94 94 LYS CB C 28.233 0.3 1 365 94 94 LYS N N 116.226 0.3 1 366 95 95 ALA H H 6.873 0.020 1 367 95 95 ALA C C 174.505 0.3 1 368 95 95 ALA CA C 48.651 0.3 1 369 95 95 ALA CB C 16.235 0.3 1 370 95 95 ALA N N 118.953 0.3 1 371 96 96 VAL H H 6.939 0.020 1 372 96 96 VAL C C 172.052 0.3 1 373 96 96 VAL CA C 60.755 0.3 1 374 96 96 VAL CB C 29.849 0.3 1 375 96 96 VAL N N 121.083 0.3 1 376 97 97 LYS H H 8.005 0.020 1 377 97 97 LYS C C 167.454 0.3 1 378 97 97 LYS CA C 54.456 0.3 1 379 97 97 LYS CB C 31.218 0.3 1 380 97 97 LYS N N 131.904 0.3 1 stop_ save_