data_30579 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of vicilin-buried peptide-8 (VBP-8) ; _BMRB_accession_number 30579 _BMRB_flat_file_name bmr30579.str _Entry_type original _Submission_date 2019-02-27 _Accession_date 2019-02-27 _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 Rosengren K. J. . 2 Payne C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 306 "13C chemical shifts" 90 "15N chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-08 update BMRB 'update entry citation' 2019-04-18 original author 'original release' stop_ _Original_release_date 2019-04-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; An ancient peptide family buried within vicilin precursors. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30973714 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang J. . . 2 Payne C. D. . 3 Pouvreau B. . . 4 Schaefer H. . . 5 Fisher M. F. . 6 Taylor N. L. . 7 Berkowitz O. . . 8 Whelan J. . . 9 Rosengren K. J. . 10 Mylne J. S. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_volume 14 _Journal_issue 5 _Journal_ISSN 1554-8937 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 979 _Page_last 993 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Vicilin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6007.551 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; RGPDKSYKRLQECQRRCQSE QQGQRLQECQQRCQQEYQRE KGQHQGETN ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLY 3 PRO 4 ASP 5 LYS 6 SER 7 TYR 8 LYS 9 ARG 10 LEU 11 GLN 12 GLU 13 CYS 14 GLN 15 ARG 16 ARG 17 CYS 18 GLN 19 SER 20 GLU 21 GLN 22 GLN 23 GLY 24 GLN 25 ARG 26 LEU 27 GLN 28 GLU 29 CYS 30 GLN 31 GLN 32 ARG 33 CYS 34 GLN 35 GLN 36 GLU 37 TYR 38 GLN 39 ARG 40 GLU 41 LYS 42 GLY 43 GLN 44 HIS 45 GLN 46 GLY 47 GLU 48 THR 49 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Tomato 4081 Eukaryota Viridiplantae Solanum lycopersicum 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mg/mL VBP-8, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 700 _Details 'equipped with cryoprobe' 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_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4 0.2 pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4 0.2 pH pressure 1 . atm temperature 288 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4 0.2 pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4 0.2 pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 4 0.2 pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _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 water C 13 protons ppm 4.77 internal indirect . . . 0.25144953 water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 protons ppm 4.77 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 ARG HA H 4.036 0.000 . 2 1 1 ARG HB2 H 1.881 0.000 . 3 1 1 ARG HB3 H 1.881 0.000 . 4 1 1 ARG HG2 H 1.644 0.000 . 5 1 1 ARG HG3 H 1.644 0.000 . 6 1 1 ARG HD2 H 3.166 0.000 . 7 1 1 ARG HD3 H 3.166 0.000 . 8 1 1 ARG HE H 7.208 0.000 . 9 1 1 ARG CA C 58.984 0.000 . 10 1 1 ARG CB C 30.607 0.000 . 11 1 1 ARG CG C 26.098 0.000 . 12 2 2 GLY H H 8.709 0.000 . 13 2 2 GLY HA2 H 4.188 0.000 . 14 2 2 GLY HA3 H 4.127 0.000 . 15 2 2 GLY CA C 44.351 0.000 . 16 2 2 GLY N N 111.849 0.000 . 17 3 3 PRO HA H 4.425 0.000 . 18 3 3 PRO HB2 H 2.205 0.000 . 19 3 3 PRO HB3 H 1.868 0.000 . 20 3 3 PRO HG2 H 1.975 0.000 . 21 3 3 PRO HG3 H 1.975 0.000 . 22 3 3 PRO HD2 H 3.578 0.000 . 23 3 3 PRO HD3 H 3.578 0.000 . 24 3 3 PRO CA C 62.782 0.000 . 25 3 3 PRO CB C 32.220 0.000 . 26 4 4 ASP H H 8.508 0.000 . 27 4 4 ASP HA H 4.682 0.000 . 28 4 4 ASP HB2 H 2.827 0.000 . 29 4 4 ASP HB3 H 2.827 0.000 . 30 4 4 ASP CA C 53.478 0.000 . 31 4 4 ASP CB C 41.189 0.000 . 32 4 4 ASP N N 121.277 0.000 . 33 5 5 LYS H H 8.734 0.000 . 34 5 5 LYS HA H 4.160 0.000 . 35 5 5 LYS HB2 H 1.879 0.000 . 36 5 5 LYS HB3 H 1.829 0.000 . 37 5 5 LYS HG2 H 1.513 0.000 . 38 5 5 LYS HG3 H 1.411 0.000 . 39 5 5 LYS CA C 58.789 0.000 . 40 5 5 LYS CB C 32.287 0.000 . 41 5 5 LYS CG C 25.036 0.000 . 42 5 5 LYS N N 123.772 0.000 . 43 6 6 SER H H 8.549 0.000 . 44 6 6 SER HA H 4.307 0.000 . 45 6 6 SER HB2 H 4.014 0.000 . 46 6 6 SER HB3 H 4.014 0.000 . 47 6 6 SER CA C 61.899 0.000 . 48 6 6 SER CB C 62.363 0.000 . 49 6 6 SER N N 116.259 0.000 . 50 7 7 TYR H H 8.436 0.000 . 51 7 7 TYR HA H 4.161 0.000 . 52 7 7 TYR HB2 H 3.223 0.000 . 53 7 7 TYR HB3 H 3.028 0.000 . 54 7 7 TYR HD1 H 6.892 0.000 . 55 7 7 TYR HD2 H 6.892 0.000 . 56 7 7 TYR HE1 H 6.695 0.000 . 57 7 7 TYR HE2 H 6.695 0.000 . 58 7 7 TYR CA C 61.363 0.000 . 59 7 7 TYR CB C 38.230 0.000 . 60 7 7 TYR N N 125.691 0.000 . 61 8 8 LYS H H 8.100 0.000 . 62 8 8 LYS HA H 4.063 0.000 . 63 8 8 LYS HB2 H 1.849 0.000 . 64 8 8 LYS HB3 H 1.641 0.000 . 65 8 8 LYS HG2 H 1.408 0.000 . 66 8 8 LYS HG3 H 1.408 0.000 . 67 8 8 LYS CA C 58.813 0.000 . 68 8 8 LYS CB C 31.824 0.000 . 69 8 8 LYS CG C 24.973 0.000 . 70 8 8 LYS N N 120.144 0.000 . 71 9 9 ARG H H 7.986 0.000 . 72 9 9 ARG HA H 4.026 0.000 . 73 9 9 ARG HB2 H 1.883 0.000 . 74 9 9 ARG HB3 H 1.883 0.000 . 75 9 9 ARG HG2 H 1.727 0.000 . 76 9 9 ARG HG3 H 1.583 0.000 . 77 9 9 ARG HD2 H 3.219 0.000 . 78 9 9 ARG HD3 H 3.219 0.000 . 79 9 9 ARG HE H 7.444 0.000 . 80 9 9 ARG CA C 59.371 0.000 . 81 9 9 ARG N N 118.701 0.000 . 82 10 10 LEU H H 7.693 0.000 . 83 10 10 LEU HA H 4.361 0.000 . 84 10 10 LEU HB2 H 1.768 0.000 . 85 10 10 LEU HB3 H 1.167 0.000 . 86 10 10 LEU HG H 1.033 0.000 . 87 10 10 LEU HD1 H 0.164 0.000 . 88 10 10 LEU HD2 H 0.644 0.000 . 89 10 10 LEU CA C 57.953 0.000 . 90 10 10 LEU CG C 26.800 0.000 . 91 10 10 LEU CD2 C 23.093 0.000 . 92 10 10 LEU N N 123.138 0.000 . 93 11 11 GLN H H 7.969 0.000 . 94 11 11 GLN HA H 3.886 0.000 . 95 11 11 GLN HB2 H 2.052 0.000 . 96 11 11 GLN HB3 H 1.896 0.000 . 97 11 11 GLN HG2 H 1.885 0.000 . 98 11 11 GLN HG3 H 1.885 0.000 . 99 11 11 GLN HE21 H 6.888 0.000 . 100 11 11 GLN HE22 H 6.648 0.000 . 101 11 11 GLN CA C 58.839 0.000 . 102 11 11 GLN CB C 32.724 0.000 . 103 11 11 GLN N N 117.662 0.000 . 104 12 12 GLU H H 8.100 0.000 . 105 12 12 GLU HA H 3.993 0.000 . 106 12 12 GLU HB2 H 2.080 0.000 . 107 12 12 GLU HB3 H 1.977 0.000 . 108 12 12 GLU HG2 H 2.398 0.000 . 109 12 12 GLU HG3 H 2.309 0.000 . 110 12 12 GLU CA C 58.838 0.000 . 111 12 12 GLU CG C 34.698 0.000 . 112 12 12 GLU N N 119.402 0.000 . 113 13 13 CYS H H 8.426 0.000 . 114 13 13 CYS HA H 4.148 0.000 . 115 13 13 CYS HB2 H 3.487 0.000 . 116 13 13 CYS HB3 H 3.052 0.000 . 117 13 13 CYS CA C 58.805 0.000 . 118 13 13 CYS CB C 36.399 0.000 . 119 13 13 CYS N N 121.600 0.000 . 120 14 14 GLN H H 8.650 0.000 . 121 14 14 GLN HA H 3.791 0.000 . 122 14 14 GLN HB2 H 2.111 0.000 . 123 14 14 GLN HB3 H 1.984 0.000 . 124 14 14 GLN HG2 H 2.565 0.000 . 125 14 14 GLN HG3 H 2.167 0.000 . 126 14 14 GLN HE21 H 6.891 0.000 . 127 14 14 GLN HE22 H 6.621 0.000 . 128 14 14 GLN CA C 59.772 0.000 . 129 14 14 GLN N N 118.633 0.000 . 130 15 15 ARG H H 8.132 0.000 . 131 15 15 ARG HA H 4.063 0.000 . 132 15 15 ARG HB2 H 1.867 0.000 . 133 15 15 ARG HB3 H 1.867 0.000 . 134 15 15 ARG HG2 H 1.691 0.000 . 135 15 15 ARG HG3 H 1.570 0.000 . 136 15 15 ARG HD2 H 3.119 0.000 . 137 15 15 ARG HD3 H 3.119 0.000 . 138 15 15 ARG HE H 7.262 0.000 . 139 15 15 ARG CA C 57.952 0.000 . 140 15 15 ARG CB C 32.247 0.000 . 141 15 15 ARG CG C 27.354 0.000 . 142 15 15 ARG N N 120.575 0.000 . 143 16 16 ARG H H 8.092 0.000 . 144 16 16 ARG HA H 4.076 0.000 . 145 16 16 ARG HB2 H 1.930 0.000 . 146 16 16 ARG HB3 H 1.930 0.000 . 147 16 16 ARG HG2 H 1.712 0.000 . 148 16 16 ARG HG3 H 1.537 0.000 . 149 16 16 ARG HD2 H 3.159 0.000 . 150 16 16 ARG HD3 H 3.159 0.000 . 151 16 16 ARG HE H 7.243 0.000 . 152 16 16 ARG CA C 58.568 0.000 . 153 16 16 ARG CG C 27.055 0.000 . 154 16 16 ARG N N 121.236 0.000 . 155 17 17 CYS H H 8.019 0.000 . 156 17 17 CYS HA H 4.409 0.000 . 157 17 17 CYS HB2 H 3.192 0.000 . 158 17 17 CYS HB3 H 2.906 0.000 . 159 17 17 CYS CA C 56.951 0.000 . 160 17 17 CYS CB C 37.051 0.000 . 161 17 17 CYS N N 116.179 0.000 . 162 18 18 GLN H H 7.821 0.000 . 163 18 18 GLN HA H 4.016 0.000 . 164 18 18 GLN HB2 H 2.135 0.000 . 165 18 18 GLN HB3 H 2.135 0.000 . 166 18 18 GLN HG2 H 2.467 0.000 . 167 18 18 GLN HG3 H 2.415 0.000 . 168 18 18 GLN CA C 58.858 0.000 . 169 18 18 GLN N N 116.529 0.000 . 170 19 19 SER H H 7.778 0.000 . 171 19 19 SER HA H 4.433 0.000 . 172 19 19 SER HB2 H 4.003 0.000 . 173 19 19 SER HB3 H 3.931 0.000 . 174 19 19 SER CA C 59.874 0.000 . 175 19 19 SER CB C 63.688 0.000 . 176 19 19 SER N N 112.132 0.000 . 177 20 20 GLU H H 7.653 0.000 . 178 20 20 GLU HA H 4.485 0.000 . 179 20 20 GLU HB2 H 2.090 0.000 . 180 20 20 GLU HB3 H 1.994 0.000 . 181 20 20 GLU HG2 H 2.473 0.000 . 182 20 20 GLU HG3 H 2.390 0.000 . 183 20 20 GLU CA C 56.333 0.000 . 184 20 20 GLU CB C 30.807 0.000 . 185 20 20 GLU N N 118.175 0.000 . 186 21 21 GLN H H 8.148 0.000 . 187 21 21 GLN HA H 4.678 0.000 . 188 21 21 GLN HB2 H 1.926 0.000 . 189 21 21 GLN HB3 H 1.770 0.000 . 190 21 21 GLN HG2 H 2.387 0.000 . 191 21 21 GLN HG3 H 2.251 0.000 . 192 21 21 GLN HE21 H 7.433 0.000 . 193 21 21 GLN HE22 H 6.666 0.000 . 194 21 21 GLN CA C 54.636 0.000 . 195 21 21 GLN CG C 32.871 0.000 . 196 21 21 GLN N N 117.136 0.000 . 197 22 22 GLN H H 8.293 0.000 . 198 22 22 GLN HA H 4.492 0.000 . 199 22 22 GLN HB2 H 2.098 0.000 . 200 22 22 GLN HB3 H 1.928 0.000 . 201 22 22 GLN HG2 H 2.345 0.000 . 202 22 22 GLN HG3 H 2.286 0.000 . 203 22 22 GLN CA C 55.147 0.000 . 204 22 22 GLN CB C 31.403 0.000 . 205 22 22 GLN N N 117.284 0.000 . 206 23 23 GLY H H 8.866 0.000 . 207 23 23 GLY HA2 H 3.816 0.000 . 208 23 23 GLY HA3 H 4.074 0.000 . 209 23 23 GLY CA C 46.114 0.000 . 210 23 23 GLY N N 109.853 0.000 . 211 24 24 GLN H H 9.013 0.000 . 212 24 24 GLN HA H 4.117 0.000 . 213 24 24 GLN HB2 H 2.360 0.000 . 214 24 24 GLN HB3 H 2.061 0.000 . 215 24 24 GLN HG2 H 2.408 0.000 . 216 24 24 GLN HG3 H 2.408 0.000 . 217 24 24 GLN CA C 58.851 0.000 . 218 24 24 GLN N N 125.934 0.000 . 219 25 25 ARG H H 8.341 0.000 . 220 25 25 ARG HA H 4.092 0.000 . 221 25 25 ARG HB2 H 2.029 0.000 . 222 25 25 ARG HB3 H 1.917 0.000 . 223 25 25 ARG HG2 H 1.803 0.000 . 224 25 25 ARG HG3 H 1.658 0.000 . 225 25 25 ARG HD2 H 3.213 0.000 . 226 25 25 ARG HD3 H 3.213 0.000 . 227 25 25 ARG HE H 7.215 0.000 . 228 25 25 ARG CA C 58.722 0.000 . 229 25 25 ARG CG C 28.057 0.000 . 230 25 25 ARG N N 117.945 0.000 . 231 26 26 LEU H H 7.300 0.000 . 232 26 26 LEU HA H 3.875 0.000 . 233 26 26 LEU HB2 H 1.972 0.000 . 234 26 26 LEU HB3 H 1.152 0.000 . 235 26 26 LEU HG H 1.375 0.000 . 236 26 26 LEU HD1 H 0.904 0.000 . 237 26 26 LEU HD2 H 0.806 0.000 . 238 26 26 LEU CA C 58.308 0.000 . 239 26 26 LEU CG C 27.113 0.000 . 240 26 26 LEU CD2 C 23.944 0.000 . 241 26 26 LEU N N 122.841 0.000 . 242 27 27 GLN H H 7.776 0.000 . 243 27 27 GLN HA H 4.052 0.000 . 244 27 27 GLN HB2 H 2.333 0.000 . 245 27 27 GLN HB3 H 2.118 0.000 . 246 27 27 GLN HG2 H 2.381 0.000 . 247 27 27 GLN HG3 H 2.381 0.000 . 248 27 27 GLN CA C 58.886 0.000 . 249 27 27 GLN N N 118.984 0.000 . 250 28 28 GLU H H 8.212 0.000 . 251 28 28 GLU HA H 4.035 0.000 . 252 28 28 GLU HB2 H 2.092 0.000 . 253 28 28 GLU HB3 H 2.092 0.000 . 254 28 28 GLU HG2 H 2.526 0.000 . 255 28 28 GLU HG3 H 2.408 0.000 . 256 28 28 GLU CA C 58.854 0.000 . 257 28 28 GLU N N 118.687 0.000 . 258 29 29 CYS H H 7.995 0.000 . 259 29 29 CYS HA H 4.175 0.000 . 260 29 29 CYS HB2 H 3.395 0.000 . 261 29 29 CYS HB3 H 3.021 0.000 . 262 29 29 CYS CA C 60.551 0.000 . 263 29 29 CYS CB C 35.830 0.000 . 264 29 29 CYS N N 120.521 0.000 . 265 30 30 GLN H H 8.554 0.000 . 266 30 30 GLN HA H 3.846 0.000 . 267 30 30 GLN HB2 H 2.224 0.000 . 268 30 30 GLN HB3 H 2.059 0.000 . 269 30 30 GLN HG2 H 2.594 0.000 . 270 30 30 GLN HG3 H 2.129 0.000 . 271 30 30 GLN HE21 H 6.925 0.000 . 272 30 30 GLN HE22 H 6.703 0.000 . 273 30 30 GLN CA C 59.825 0.000 . 274 30 30 GLN CB C 27.770 0.000 . 275 30 30 GLN N N 118.660 0.000 . 276 31 31 GLN H H 8.351 0.000 . 277 31 31 GLN HA H 4.111 0.000 . 278 31 31 GLN HB2 H 2.181 0.000 . 279 31 31 GLN HB3 H 2.152 0.000 . 280 31 31 GLN HG2 H 2.462 0.000 . 281 31 31 GLN HG3 H 2.363 0.000 . 282 31 31 GLN CA C 58.489 0.000 . 283 31 31 GLN CG C 33.908 0.000 . 284 31 31 GLN N N 120.872 0.000 . 285 32 32 ARG H H 8.070 0.000 . 286 32 32 ARG HA H 4.151 0.000 . 287 32 32 ARG HB2 H 2.044 0.000 . 288 32 32 ARG HB3 H 1.971 0.000 . 289 32 32 ARG HG2 H 1.814 0.000 . 290 32 32 ARG HG3 H 1.608 0.000 . 291 32 32 ARG HD2 H 3.198 0.000 . 292 32 32 ARG HD3 H 3.198 0.000 . 293 32 32 ARG HE H 7.224 0.000 . 294 32 32 ARG CA C 59.808 0.000 . 295 32 32 ARG CG C 27.837 0.000 . 296 32 32 ARG N N 121.047 0.000 . 297 33 33 CYS H H 8.013 0.000 . 298 33 33 CYS HA H 4.429 0.000 . 299 33 33 CYS HB2 H 3.192 0.000 . 300 33 33 CYS HB3 H 3.012 0.000 . 301 33 33 CYS CA C 56.914 0.000 . 302 33 33 CYS CB C 36.769 0.000 . 303 33 33 CYS N N 117.204 0.000 . 304 34 34 GLN H H 8.019 0.000 . 305 34 34 GLN HA H 4.027 0.000 . 306 34 34 GLN HB2 H 2.268 0.000 . 307 34 34 GLN HB3 H 2.189 0.000 . 308 34 34 GLN HG2 H 2.550 0.000 . 309 34 34 GLN HG3 H 2.430 0.000 . 310 34 34 GLN HE21 H 7.365 0.000 . 311 34 34 GLN HE22 H 6.650 0.000 . 312 34 34 GLN CA C 57.997 0.000 . 313 34 34 GLN CG C 33.091 0.000 . 314 34 34 GLN N N 121.330 0.000 . 315 35 35 GLN H H 8.594 0.000 . 316 35 35 GLN HA H 4.066 0.000 . 317 35 35 GLN HB2 H 2.220 0.000 . 318 35 35 GLN HB3 H 2.088 0.000 . 319 35 35 GLN HG2 H 2.542 0.000 . 320 35 35 GLN HG3 H 2.388 0.000 . 321 35 35 GLN HE21 H 7.446 0.000 . 322 35 35 GLN HE22 H 6.769 0.000 . 323 35 35 GLN CA C 59.468 0.000 . 324 35 35 GLN N N 119.928 0.000 . 325 36 36 GLU H H 8.073 0.000 . 326 36 36 GLU HA H 4.126 0.000 . 327 36 36 GLU HB2 H 2.165 0.000 . 328 36 36 GLU HB3 H 2.031 0.000 . 329 36 36 GLU HG2 H 2.371 0.000 . 330 36 36 GLU HG3 H 2.371 0.000 . 331 36 36 GLU CA C 60.422 0.000 . 332 36 36 GLU N N 119.456 0.000 . 333 37 37 TYR H H 7.796 0.000 . 334 37 37 TYR HA H 4.450 0.000 . 335 37 37 TYR HB2 H 3.184 0.000 . 336 37 37 TYR HB3 H 3.089 0.000 . 337 37 37 TYR HD1 H 7.070 0.000 . 338 37 37 TYR HD2 H 7.070 0.000 . 339 37 37 TYR HE1 H 6.688 0.000 . 340 37 37 TYR HE2 H 6.688 0.000 . 341 37 37 TYR CA C 60.503 0.000 . 342 37 37 TYR CB C 38.996 0.000 . 343 37 37 TYR N N 120.467 0.000 . 344 38 38 GLN H H 8.335 0.000 . 345 38 38 GLN HA H 3.767 0.000 . 346 38 38 GLN HB2 H 2.119 0.000 . 347 38 38 GLN HB3 H 2.081 0.000 . 348 38 38 GLN HG2 H 2.540 0.000 . 349 38 38 GLN HG3 H 2.515 0.000 . 350 38 38 GLN HE21 H 7.062 0.000 . 351 38 38 GLN CA C 58.286 0.000 . 352 38 38 GLN N N 120.036 0.000 . 353 39 39 ARG H H 7.925 0.000 . 354 39 39 ARG HA H 4.080 0.000 . 355 39 39 ARG HB2 H 1.887 0.000 . 356 39 39 ARG HB3 H 1.695 0.000 . 357 39 39 ARG HG2 H 1.531 0.000 . 358 39 39 ARG HG3 H 1.531 0.000 . 359 39 39 ARG HD2 H 3.157 0.000 . 360 39 39 ARG HD3 H 3.157 0.000 . 361 39 39 ARG HE H 7.287 0.000 . 362 39 39 ARG CA C 59.352 0.000 . 363 39 39 ARG CG C 27.529 0.000 . 364 39 39 ARG N N 119.375 0.000 . 365 40 40 GLU H H 7.985 0.000 . 366 40 40 GLU HA H 4.073 0.000 . 367 40 40 GLU HB2 H 2.608 0.000 . 368 40 40 GLU HB3 H 2.344 0.000 . 369 40 40 GLU HG2 H 2.054 0.000 . 370 40 40 GLU HG3 H 2.028 0.000 . 371 40 40 GLU CA C 55.620 0.000 . 372 40 40 GLU N N 119.092 0.000 . 373 41 41 LYS H H 8.084 0.000 . 374 41 41 LYS HA H 4.056 0.000 . 375 41 41 LYS HB2 H 1.530 0.000 . 376 41 41 LYS HB3 H 1.530 0.000 . 377 41 41 LYS HG2 H 1.126 0.000 . 378 41 41 LYS HG3 H 1.126 0.000 . 379 41 41 LYS CA C 57.346 0.000 . 380 41 41 LYS CB C 31.671 0.000 . 381 41 41 LYS CG C 23.773 0.000 . 382 41 41 LYS N N 119.456 0.000 . 383 42 42 GLY H H 7.923 0.000 . 384 42 42 GLY HA2 H 3.966 0.000 . 385 42 42 GLY HA3 H 3.878 0.000 . 386 42 42 GLY CA C 45.487 0.000 . 387 42 42 GLY N N 107.204 0.000 . 388 43 43 GLN H H 7.890 0.000 . 389 43 43 GLN HA H 4.286 0.000 . 390 43 43 GLN HB2 H 2.057 0.000 . 391 43 43 GLN HB3 H 1.936 0.000 . 392 43 43 GLN HG2 H 2.311 0.000 . 393 43 43 GLN HG3 H 2.311 0.000 . 394 43 43 GLN HE21 H 7.403 0.000 . 395 43 43 GLN HE22 H 6.812 0.000 . 396 43 43 GLN CA C 55.782 0.000 . 397 43 43 GLN CB C 29.150 0.000 . 398 43 43 GLN N N 119.051 0.000 . 399 44 44 HIS H H 8.537 0.000 . 400 44 44 HIS HA H 4.697 0.000 . 401 44 44 HIS HB2 H 3.254 0.000 . 402 44 44 HIS HB3 H 3.149 0.000 . 403 44 44 HIS HD2 H 7.243 0.000 . 404 44 44 HIS HE1 H 7.241 0.000 . 405 44 44 HIS CA C 55.248 0.000 . 406 44 44 HIS CB C 28.795 0.000 . 407 44 44 HIS N N 119.092 0.000 . 408 45 45 GLN H H 8.188 0.000 . 409 45 45 GLN HA H 4.259 0.000 . 410 45 45 GLN HB2 H 2.018 0.000 . 411 45 45 GLN HB3 H 1.906 0.000 . 412 45 45 GLN HG2 H 2.309 0.000 . 413 45 45 GLN HG3 H 2.267 0.000 . 414 45 45 GLN CA C 55.866 0.000 . 415 45 45 GLN CG C 33.671 0.000 . 416 45 45 GLN N N 120.359 0.000 . 417 46 46 GLY H H 8.470 0.000 . 418 46 46 GLY HA2 H 3.927 0.000 . 419 46 46 GLY HA3 H 3.927 0.000 . 420 46 46 GLY CA C 45.136 0.000 . 421 46 46 GLY N N 109.948 0.000 . 422 47 47 GLU H H 8.334 0.000 . 423 47 47 GLU HA H 4.443 0.000 . 424 47 47 GLU HB2 H 2.101 0.000 . 425 47 47 GLU HB3 H 1.945 0.000 . 426 47 47 GLU HG2 H 2.393 0.000 . 427 47 47 GLU HG3 H 2.393 0.000 . 428 47 47 GLU CA C 55.831 0.000 . 429 47 47 GLU N N 117.446 0.000 . 430 48 48 THR H H 8.258 0.000 . 431 48 48 THR HA H 4.360 0.000 . 432 48 48 THR HB H 4.189 0.000 . 433 48 48 THR HG2 H 1.128 0.000 . 434 48 48 THR CA C 61.577 0.000 . 435 48 48 THR CB C 69.771 0.000 . 436 48 48 THR N N 114.803 0.000 . 437 49 49 ASN H H 8.186 0.000 . 438 49 49 ASN HA H 4.540 0.000 . 439 49 49 ASN HB2 H 2.737 0.000 . 440 49 49 ASN HB3 H 2.664 0.000 . 441 49 49 ASN CA C 54.073 0.000 . 442 49 49 ASN CB C 39.805 0.000 . stop_ save_