data_30580 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of vicilin-buried peptide-8 (VBP-8) ; _BMRB_accession_number 30580 _BMRB_flat_file_name bmr30580.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" 281 "13C chemical shifts" 103 "15N chemical shifts" 44 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 'Ribosome-inactivating protein luffin P1 (E.C.3.2.2.22)' _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 5712.459 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; PRGSPRTEYEACRVRCQVAE HGVERQRRCQQVCEKRLRER EGRREVD ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 ARG 3 GLY 4 SER 5 PRO 6 ARG 7 THR 8 GLU 9 TYR 10 GLU 11 ALA 12 CYS 13 ARG 14 VAL 15 ARG 16 CYS 17 GLN 18 VAL 19 ALA 20 GLU 21 HIS 22 GLY 23 VAL 24 GLU 25 ARG 26 GLN 27 ARG 28 ARG 29 CYS 30 GLN 31 GLN 32 VAL 33 CYS 34 GLU 35 LYS 36 ARG 37 LEU 38 ARG 39 GLU 40 ARG 41 GLU 42 GLY 43 ARG 44 ARG 45 GLU 46 VAL 47 ASP 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 'Sponge gourd' 3670 Eukaryota Viridiplantae Luffa aegyptiaca 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 Luffin P1, 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 'Avence 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 . . . 1.0 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 PRO HA H 4.397 0.000 . 2 1 1 PRO HB2 H 2.457 0.000 . 3 1 1 PRO HB3 H 2.022 0.000 . 4 1 1 PRO HG2 H 2.051 0.000 . 5 1 1 PRO HG3 H 2.051 0.000 . 6 1 1 PRO HD2 H 3.378 0.000 . 7 1 1 PRO HD3 H 3.378 0.000 . 8 1 1 PRO CA C 62.232 0.000 . 9 1 1 PRO CB C 32.356 0.000 . 10 2 2 ARG H H 8.800 0.000 . 11 2 2 ARG HA H 4.336 0.000 . 12 2 2 ARG HB2 H 1.850 0.000 . 13 2 2 ARG HB3 H 1.782 0.000 . 14 2 2 ARG HG2 H 1.671 0.000 . 15 2 2 ARG HG3 H 1.671 0.000 . 16 2 2 ARG HD2 H 3.185 0.000 . 17 2 2 ARG HD3 H 3.185 0.000 . 18 2 2 ARG HE H 7.263 0.007 . 19 2 2 ARG CA C 55.841 0.000 . 20 2 2 ARG CB C 30.757 0.000 . 21 2 2 ARG N N 120.953 0.000 . 22 3 3 GLY H H 8.592 0.000 . 23 3 3 GLY HA2 H 4.070 0.000 . 24 3 3 GLY HA3 H 3.917 0.000 . 25 3 3 GLY CA C 44.688 0.000 . 26 3 3 GLY N N 110.747 0.000 . 27 4 4 SER H H 8.482 0.000 . 28 4 4 SER HA H 4.829 0.000 . 29 4 4 SER HB2 H 4.121 0.000 . 30 4 4 SER HB3 H 3.960 0.000 . 31 4 4 SER CB C 63.286 0.000 . 32 4 4 SER N N 116.914 0.000 . 33 5 5 PRO HA H 4.328 0.000 . 34 5 5 PRO HB2 H 2.246 0.000 . 35 5 5 PRO HB3 H 1.926 0.000 . 36 5 5 PRO HG2 H 2.151 0.000 . 37 5 5 PRO HG3 H 1.960 0.000 . 38 5 5 PRO HD2 H 3.903 0.000 . 39 5 5 PRO HD3 H 3.903 0.000 . 40 5 5 PRO CA C 65.089 0.000 . 41 5 5 PRO CB C 31.995 0.000 . 42 6 6 ARG H H 8.475 0.001 . 43 6 6 ARG HA H 4.211 0.000 . 44 6 6 ARG HB2 H 1.889 0.000 . 45 6 6 ARG HB3 H 1.751 0.000 . 46 6 6 ARG HG2 H 1.667 0.000 . 47 6 6 ARG HG3 H 1.667 0.000 . 48 6 6 ARG HD2 H 3.189 0.000 . 49 6 6 ARG HD3 H 3.189 0.000 . 50 6 6 ARG HE H 7.441 0.000 . 51 6 6 ARG CA C 58.370 0.000 . 52 6 6 ARG CB C 29.869 0.000 . 53 6 6 ARG N N 118.165 0.000 . 54 7 7 THR H H 7.891 0.000 . 55 7 7 THR HA H 4.137 0.000 . 56 7 7 THR HB H 4.344 0.000 . 57 7 7 THR HG2 H 1.293 0.001 . 58 7 7 THR CA C 65.089 0.000 . 59 7 7 THR CB C 68.807 0.000 . 60 7 7 THR CG2 C 21.838 0.000 . 61 7 7 THR N N 113.757 0.000 . 62 8 8 GLU H H 8.390 0.000 . 63 8 8 GLU HA H 4.126 0.000 . 64 8 8 GLU HB2 H 2.059 0.000 . 65 8 8 GLU HB3 H 1.949 0.001 . 66 8 8 GLU HG2 H 2.360 0.001 . 67 8 8 GLU HG3 H 2.360 0.001 . 68 8 8 GLU CA C 59.002 0.000 . 69 8 8 GLU CB C 29.153 0.000 . 70 8 8 GLU N N 122.226 0.000 . 71 9 9 TYR H H 8.229 0.002 . 72 9 9 TYR HA H 4.621 0.000 . 73 9 9 TYR HB2 H 3.206 0.007 . 74 9 9 TYR HB3 H 3.140 0.005 . 75 9 9 TYR HD1 H 7.030 0.000 . 76 9 9 TYR HD2 H 7.030 0.000 . 77 9 9 TYR HE1 H 6.643 0.002 . 78 9 9 TYR HE2 H 6.643 0.002 . 79 9 9 TYR CA C 60.459 0.000 . 80 9 9 TYR CB C 38.784 0.000 . 81 9 9 TYR N N 121.633 0.000 . 82 10 10 GLU H H 8.382 0.000 . 83 10 10 GLU HA H 3.701 0.000 . 84 10 10 GLU HB2 H 2.228 0.000 . 85 10 10 GLU HB3 H 2.228 0.000 . 86 10 10 GLU HG2 H 2.422 0.000 . 87 10 10 GLU HG3 H 2.422 0.000 . 88 10 10 GLU CA C 60.178 0.000 . 89 10 10 GLU CB C 28.813 0.000 . 90 10 10 GLU N N 121.798 0.000 . 91 11 11 ALA H H 7.877 0.000 . 92 11 11 ALA HA H 4.090 0.006 . 93 11 11 ALA HB H 1.446 0.000 . 94 11 11 ALA CA C 54.823 0.000 . 95 11 11 ALA CB C 17.738 0.000 . 96 11 11 ALA N N 115.834 0.000 . 97 12 12 CYS H H 8.125 0.004 . 98 12 12 CYS HA H 4.145 0.000 . 99 12 12 CYS HB2 H 3.486 0.000 . 100 12 12 CYS HB3 H 3.115 0.000 . 101 12 12 CYS CA C 58.124 0.000 . 102 12 12 CYS CB C 36.840 0.000 . 103 12 12 CYS N N 119.729 0.000 . 104 13 13 ARG H H 8.289 0.000 . 105 13 13 ARG HA H 3.633 0.000 . 106 13 13 ARG HB2 H 1.702 0.000 . 107 13 13 ARG HB3 H 1.579 0.000 . 108 13 13 ARG HG2 H 1.374 0.000 . 109 13 13 ARG HG3 H 1.233 0.000 . 110 13 13 ARG HD2 H 3.021 0.001 . 111 13 13 ARG HD3 H 2.792 0.000 . 112 13 13 ARG HE H 7.247 0.000 . 113 13 13 ARG CA C 60.126 0.000 . 114 13 13 ARG CB C 29.800 0.000 . 115 13 13 ARG CG C 27.301 0.000 . 116 13 13 ARG N N 120.097 0.000 . 117 14 14 VAL H H 7.876 0.003 . 118 14 14 VAL HA H 3.687 0.000 . 119 14 14 VAL HB H 2.027 0.000 . 120 14 14 VAL HG2 H 0.935 0.000 . 121 14 14 VAL CA C 66.201 0.000 . 122 14 14 VAL CB C 32.843 0.000 . 123 14 14 VAL CG1 C 22.603 0.000 . 124 14 14 VAL CG2 C 21.033 0.000 . 125 14 14 VAL N N 119.714 0.000 . 126 15 15 ARG H H 8.230 0.000 . 127 15 15 ARG HA H 3.845 0.000 . 128 15 15 ARG HB2 H 1.712 0.000 . 129 15 15 ARG HB3 H 1.589 0.000 . 130 15 15 ARG HG2 H 2.078 0.000 . 131 15 15 ARG HG3 H 1.950 0.000 . 132 15 15 ARG HD2 H 3.184 0.000 . 133 15 15 ARG HD3 H 3.184 0.000 . 134 15 15 ARG CA C 58.563 0.000 . 135 15 15 ARG CB C 29.858 0.000 . 136 15 15 ARG N N 119.570 0.000 . 137 16 16 CYS H H 7.985 0.000 . 138 16 16 CYS HA H 4.435 0.001 . 139 16 16 CYS HB2 H 3.218 0.000 . 140 16 16 CYS HB3 H 2.993 0.000 . 141 16 16 CYS CA C 53.980 0.000 . 142 16 16 CYS CB C 37.316 0.000 . 143 16 16 CYS N N 115.621 0.000 . 144 17 17 GLN H H 7.577 0.000 . 145 17 17 GLN HA H 4.030 0.000 . 146 17 17 GLN HB2 H 2.319 0.001 . 147 17 17 GLN HB3 H 2.181 0.001 . 148 17 17 GLN HG2 H 2.452 0.001 . 149 17 17 GLN HG3 H 2.452 0.001 . 150 17 17 GLN CA C 57.825 0.000 . 151 17 17 GLN CB C 28.149 0.000 . 152 17 17 GLN N N 116.690 0.000 . 153 18 18 VAL H H 7.695 0.000 . 154 18 18 VAL HA H 4.077 0.000 . 155 18 18 VAL HB H 2.111 0.000 . 156 18 18 VAL HG2 H 0.945 0.000 . 157 18 18 VAL CA C 63.444 0.000 . 158 18 18 VAL CB C 32.839 0.000 . 159 18 18 VAL CG1 C 21.024 0.000 . 160 18 18 VAL CG2 C 20.976 0.000 . 161 18 18 VAL N N 114.903 0.000 . 162 19 19 ALA H H 8.342 0.000 . 163 19 19 ALA HA H 4.322 0.000 . 164 19 19 ALA HB H 1.441 0.000 . 165 19 19 ALA CA C 53.313 0.000 . 166 19 19 ALA CB C 20.304 0.000 . 167 19 19 ALA N N 120.843 0.000 . 168 20 20 GLU H H 7.296 0.000 . 169 20 20 GLU HA H 4.662 0.000 . 170 20 20 GLU HB2 H 2.046 0.000 . 171 20 20 GLU HB3 H 1.768 0.000 . 172 20 20 GLU HG2 H 2.342 0.000 . 173 20 20 GLU HG3 H 2.216 0.000 . 174 20 20 GLU CB C 29.833 0.000 . 175 20 20 GLU N N 116.497 0.000 . 176 21 21 HIS H H 8.724 0.001 . 177 21 21 HIS HA H 4.717 0.000 . 178 21 21 HIS HB2 H 3.232 0.000 . 179 21 21 HIS HB3 H 3.116 0.000 . 180 21 21 HIS CB C 29.509 0.000 . 181 21 21 HIS N N 119.394 0.000 . 182 22 22 GLY H H 8.469 0.000 . 183 22 22 GLY HA2 H 4.401 0.000 . 184 22 22 GLY HA3 H 3.811 0.000 . 185 22 22 GLY CA C 44.251 0.000 . 186 22 22 GLY N N 113.008 0.000 . 187 23 23 VAL H H 8.392 0.000 . 188 23 23 VAL HA H 3.753 0.000 . 189 23 23 VAL HB H 2.051 0.000 . 190 23 23 VAL HG2 H 0.976 0.003 . 191 23 23 VAL CA C 66.148 0.000 . 192 23 23 VAL CB C 31.753 0.000 . 193 23 23 VAL CG1 C 21.536 0.000 . 194 23 23 VAL CG2 C 21.394 0.000 . 195 23 23 VAL N N 122.710 0.000 . 196 24 24 GLU H H 8.588 0.000 . 197 24 24 GLU HA H 4.083 0.000 . 198 24 24 GLU HB2 H 2.074 0.000 . 199 24 24 GLU HB3 H 2.074 0.000 . 200 24 24 GLU HG2 H 2.365 0.000 . 201 24 24 GLU HG3 H 2.365 0.000 . 202 24 24 GLU CA C 59.300 0.000 . 203 24 24 GLU CB C 29.191 0.000 . 204 24 24 GLU N N 120.163 0.000 . 205 25 25 ARG H H 8.179 0.000 . 206 25 25 ARG HA H 3.947 0.000 . 207 25 25 ARG HB2 H 1.927 0.000 . 208 25 25 ARG HB3 H 1.873 0.000 . 209 25 25 ARG HG2 H 1.793 0.000 . 210 25 25 ARG HG3 H 1.618 0.000 . 211 25 25 ARG HD2 H 3.375 0.000 . 212 25 25 ARG HD3 H 3.318 0.000 . 213 25 25 ARG HE H 7.416 0.000 . 214 25 25 ARG CA C 59.300 0.000 . 215 25 25 ARG CB C 27.725 0.000 . 216 25 25 ARG N N 119.088 0.000 . 217 26 26 GLN H H 8.371 0.000 . 218 26 26 GLN HA H 3.701 0.000 . 219 26 26 GLN HB2 H 2.226 0.000 . 220 26 26 GLN HB3 H 2.226 0.000 . 221 26 26 GLN HG2 H 2.421 0.000 . 222 26 26 GLN HG3 H 2.421 0.000 . 223 26 26 GLN CA C 56.983 0.000 . 224 26 26 GLN CB C 27.774 0.000 . 225 26 26 GLN N N 120.206 0.000 . 226 27 27 ARG H H 8.486 0.000 . 227 27 27 ARG HA H 4.050 0.000 . 228 27 27 ARG HB2 H 1.946 0.000 . 229 27 27 ARG HB3 H 1.797 0.000 . 230 27 27 ARG HG2 H 1.614 0.000 . 231 27 27 ARG HG3 H 1.614 0.000 . 232 27 27 ARG HD2 H 3.192 0.000 . 233 27 27 ARG HD3 H 3.192 0.000 . 234 27 27 ARG HE H 7.360 0.001 . 235 27 27 ARG CA C 59.423 0.000 . 236 27 27 ARG CB C 29.744 0.000 . 237 27 27 ARG N N 120.250 0.000 . 238 28 28 ARG H H 7.970 0.000 . 239 28 28 ARG HA H 4.092 0.000 . 240 28 28 ARG HB2 H 1.885 0.000 . 241 28 28 ARG HB3 H 1.789 0.000 . 242 28 28 ARG HG2 H 1.663 0.000 . 243 28 28 ARG HG3 H 1.663 0.000 . 244 28 28 ARG HD2 H 3.192 0.000 . 245 28 28 ARG HD3 H 3.192 0.000 . 246 28 28 ARG HE H 7.372 0.000 . 247 28 28 ARG CA C 59.599 0.000 . 248 28 28 ARG CB C 30.710 0.000 . 249 28 28 ARG N N 119.500 0.000 . 250 29 29 CYS H H 7.774 0.002 . 251 29 29 CYS HA H 4.268 0.001 . 252 29 29 CYS HB2 H 3.447 0.002 . 253 29 29 CYS HB3 H 2.997 0.002 . 254 29 29 CYS CA C 56.772 0.000 . 255 29 29 CYS CB C 35.041 0.000 . 256 29 29 CYS N N 119.133 0.000 . 257 30 30 GLN H H 8.486 0.000 . 258 30 30 GLN HA H 3.750 0.000 . 259 30 30 GLN HB2 H 2.259 0.000 . 260 30 30 GLN HB3 H 2.259 0.000 . 261 30 30 GLN HG2 H 2.561 0.000 . 262 30 30 GLN HG3 H 2.561 0.000 . 263 30 30 GLN CA C 59.599 0.000 . 264 30 30 GLN CB C 27.579 0.000 . 265 30 30 GLN N N 120.602 0.000 . 266 31 31 GLN H H 8.186 0.000 . 267 31 31 GLN HA H 4.140 0.000 . 268 31 31 GLN HB2 H 2.452 0.000 . 269 31 31 GLN HB3 H 2.354 0.000 . 270 31 31 GLN HG2 H 2.613 0.000 . 271 31 31 GLN HG3 H 2.613 0.000 . 272 31 31 GLN CA C 58.984 0.000 . 273 31 31 GLN CB C 34.135 0.000 . 274 31 31 GLN CG C 34.105 0.000 . 275 31 31 GLN N N 121.226 0.000 . 276 32 32 VAL H H 7.855 0.000 . 277 32 32 VAL HA H 3.720 0.000 . 278 32 32 VAL HB H 2.420 0.000 . 279 32 32 VAL HG2 H 0.971 0.000 . 280 32 32 VAL CA C 66.956 0.000 . 281 32 32 VAL CB C 31.030 0.000 . 282 32 32 VAL CG1 C 22.452 0.000 . 283 32 32 VAL CG2 C 20.580 0.000 . 284 32 32 VAL N N 115.560 0.000 . 285 33 33 CYS H H 7.920 0.004 . 286 33 33 CYS HA H 4.406 0.000 . 287 33 33 CYS HB2 H 3.288 0.000 . 288 33 33 CYS HB3 H 3.203 0.000 . 289 33 33 CYS CA C 57.049 0.000 . 290 33 33 CYS CB C 36.364 0.000 . 291 33 33 CYS N N 117.438 0.000 . 292 34 34 GLU H H 8.386 0.004 . 293 34 34 GLU HA H 4.041 0.000 . 294 34 34 GLU HB2 H 2.267 0.000 . 295 34 34 GLU HB3 H 2.267 0.000 . 296 34 34 GLU HG2 H 2.492 0.000 . 297 34 34 GLU HG3 H 2.492 0.000 . 298 34 34 GLU CA C 59.177 0.000 . 299 34 34 GLU CB C 33.743 0.000 . 300 34 34 GLU N N 120.560 0.000 . 301 35 35 LYS H H 8.195 0.000 . 302 35 35 LYS HA H 4.004 0.000 . 303 35 35 LYS HB2 H 1.995 0.000 . 304 35 35 LYS HB3 H 1.689 0.000 . 305 35 35 LYS HG2 H 1.564 0.000 . 306 35 35 LYS HG3 H 1.421 0.000 . 307 35 35 LYS CA C 59.581 0.000 . 308 35 35 LYS CB C 29.372 0.000 . 309 35 35 LYS CG C 24.946 0.000 . 310 35 35 LYS N N 120.157 0.000 . 311 36 36 ARG H H 8.091 0.000 . 312 36 36 ARG HA H 4.229 0.000 . 313 36 36 ARG HB2 H 1.961 0.000 . 314 36 36 ARG HB3 H 1.835 0.000 . 315 36 36 ARG HG2 H 1.729 0.000 . 316 36 36 ARG HG3 H 1.729 0.000 . 317 36 36 ARG HD2 H 3.257 0.000 . 318 36 36 ARG HD3 H 3.177 0.000 . 319 36 36 ARG HE H 7.567 0.000 . 320 36 36 ARG CA C 57.439 0.000 . 321 36 36 ARG CB C 30.186 0.000 . 322 36 36 ARG N N 117.957 0.000 . 323 37 37 LEU H H 7.681 0.000 . 324 37 37 LEU HA H 4.277 0.000 . 325 37 37 LEU HB2 H 1.821 0.002 . 326 37 37 LEU HB3 H 1.498 0.004 . 327 37 37 LEU HG H 1.346 0.000 . 328 37 37 LEU HD1 H 0.708 0.000 . 329 37 37 LEU HD2 H 0.327 0.000 . 330 37 37 LEU CA C 56.175 0.000 . 331 37 37 LEU CG C 26.838 0.000 . 332 37 37 LEU CD2 C 24.125 0.000 . 333 37 37 LEU N N 121.974 0.000 . 334 38 38 ARG H H 8.015 0.000 . 335 38 38 ARG HA H 4.039 0.000 . 336 38 38 ARG HB2 H 1.892 0.000 . 337 38 38 ARG HB3 H 1.751 0.000 . 338 38 38 ARG HG2 H 1.610 0.000 . 339 38 38 ARG HG3 H 1.610 0.000 . 340 38 38 ARG HD2 H 3.154 0.000 . 341 38 38 ARG HD3 H 3.154 0.000 . 342 38 38 ARG HE H 7.275 0.000 . 343 38 38 ARG CA C 58.580 0.000 . 344 38 38 ARG CB C 27.232 0.000 . 345 38 38 ARG N N 117.682 0.000 . 346 39 39 GLU H H 8.041 0.000 . 347 39 39 GLU HA H 4.137 0.000 . 348 39 39 GLU HB2 H 2.562 0.000 . 349 39 39 GLU HB3 H 2.393 0.000 . 350 39 39 GLU HG2 H 2.206 0.000 . 351 39 39 GLU HG3 H 2.121 0.000 . 352 39 39 GLU CA C 58.528 0.000 . 353 39 39 GLU CB C 34.828 0.000 . 354 39 39 GLU N N 118.858 0.000 . 355 40 40 ARG H H 7.869 0.000 . 356 40 40 ARG HA H 4.077 0.000 . 357 40 40 ARG HB2 H 1.946 0.000 . 358 40 40 ARG HB3 H 1.732 0.000 . 359 40 40 ARG HG2 H 1.443 0.000 . 360 40 40 ARG HG3 H 1.443 0.000 . 361 40 40 ARG HD2 H 3.181 0.000 . 362 40 40 ARG HD3 H 3.181 0.000 . 363 40 40 ARG HE H 7.231 0.000 . 364 40 40 ARG CA C 59.177 0.000 . 365 40 40 ARG CB C 29.432 0.000 . 366 40 40 ARG N N 125.701 0.000 . 367 41 41 GLU H H 8.226 0.003 . 368 41 41 GLU HA H 4.264 0.000 . 369 41 41 GLU HB2 H 2.105 0.000 . 370 41 41 GLU HB3 H 2.035 0.000 . 371 41 41 GLU HG2 H 2.524 0.004 . 372 41 41 GLU HG3 H 2.348 0.000 . 373 41 41 GLU CA C 59.792 0.000 . 374 41 41 GLU CB C 29.131 0.000 . 375 41 41 GLU N N 118.078 0.000 . 376 42 42 GLY H H 8.081 0.009 . 377 42 42 GLY HA2 H 3.958 0.003 . 378 42 42 GLY HA3 H 3.958 0.003 . 379 42 42 GLY CA C 45.550 0.000 . 380 42 42 GLY N N 119.179 0.000 . 381 43 43 ARG H H 8.004 0.000 . 382 43 43 ARG HA H 4.348 0.000 . 383 43 43 ARG HB2 H 1.881 0.000 . 384 43 43 ARG HB3 H 1.740 0.000 . 385 43 43 ARG HG2 H 1.633 0.000 . 386 43 43 ARG HG3 H 1.633 0.000 . 387 43 43 ARG HD2 H 3.185 0.000 . 388 43 43 ARG HD3 H 3.185 0.000 . 389 43 43 ARG HE H 7.229 0.000 . 390 43 43 ARG CA C 56.631 0.000 . 391 43 43 ARG CB C 30.698 0.000 . 392 43 43 ARG N N 119.836 0.000 . 393 44 44 ARG H H 8.364 0.000 . 394 44 44 ARG HA H 4.279 0.000 . 395 44 44 ARG HB2 H 1.835 0.000 . 396 44 44 ARG HB3 H 1.763 0.000 . 397 44 44 ARG HG2 H 1.610 0.000 . 398 44 44 ARG HG3 H 1.610 0.000 . 399 44 44 ARG HD2 H 3.185 0.000 . 400 44 44 ARG HD3 H 3.185 0.000 . 401 44 44 ARG HE H 7.210 0.000 . 402 44 44 ARG CA C 57.790 0.000 . 403 44 44 ARG CB C 30.306 0.000 . 404 44 44 ARG N N 121.589 0.000 . 405 45 45 GLU H H 8.434 0.001 . 406 45 45 GLU HA H 4.364 0.000 . 407 45 45 GLU HB2 H 2.068 0.000 . 408 45 45 GLU HB3 H 1.954 0.000 . 409 45 45 GLU HG2 H 2.374 0.000 . 410 45 45 GLU HG3 H 2.374 0.000 . 411 45 45 GLU CA C 55.841 0.000 . 412 45 45 GLU CB C 29.884 0.000 . 413 45 45 GLU N N 122.335 0.000 . 414 46 46 VAL H H 8.161 0.003 . 415 46 46 VAL HA H 4.137 0.000 . 416 46 46 VAL HB H 2.079 0.000 . 417 46 46 VAL HG2 H 0.898 0.000 . 418 46 46 VAL CA C 62.057 0.000 . 419 46 46 VAL CB C 32.808 0.000 . 420 46 46 VAL CG1 C 24.796 0.000 . 421 46 46 VAL CG2 C 20.075 0.000 . 422 46 46 VAL N N 120.569 0.000 . 423 47 47 ASP H H 8.153 0.000 . 424 47 47 ASP HA H 4.497 0.000 . 425 47 47 ASP HB2 H 2.820 0.000 . 426 47 47 ASP HB3 H 2.741 0.000 . 427 47 47 ASP CA C 53.963 0.000 . 428 47 47 ASP CB C 40.087 0.000 . stop_ save_