data_26820 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lunasin assignment (truncated form 16-43) ; _BMRB_accession_number 26820 _BMRB_flat_file_name bmr26820.str _Entry_type original _Submission_date 2016-06-20 _Accession_date 2016-06-20 _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 Aleksis Rihards . . 2 Jaudzems Kristaps . . 3 Muceniece Ruta . . 4 Liepinsh Edvards . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 304 "13C chemical shifts" 157 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-26 update BMRB 'update entry citation' 2016-07-20 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26824 'Lunasin monomer (reduced form)' 26825 'Lunasin monomer (oxidized form)' stop_ _Original_release_date 2016-07-20 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Lunasin is a redox sensitive intrinsically disordered peptide with two transiently populated \u03b1-helical regions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27639324 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aleksis Rihards . . 2 Jaudzems Kristaps . . 3 Muceniece Ruta . . 4 Liepinsh Edvards . . stop_ _Journal_abbreviation Peptides _Journal_volume 85 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 56 _Page_last 62 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lunasin monomer 16-43' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lunasin16-43 $Lunasin16-43 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Lunasin16-43 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lunasin16-43 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; GVNLTPCEKHIMEKIQGRGD DDDDDDDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 VAL 3 3 ASN 4 4 LEU 5 5 THR 6 6 PRO 7 7 CYS 8 8 GLU 9 9 LYS 10 10 HIS 11 11 ILE 12 12 MET 13 13 GLU 14 14 LYS 15 15 ILE 16 16 GLN 17 17 GLY 18 18 ARG 19 19 GLY 20 20 ASP 21 21 ASP 22 22 ASP 23 23 ASP 24 24 ASP 25 25 ASP 26 26 ASP 27 27 ASP 28 28 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 $Lunasin16-43 . . . . . . 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 $Lunasin16-43 'recombinant technology' . Escherichia coli . pETDuet-1 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 _Isotopic_labeling $Lunasin16-43 1 mM '[U-99% 15N]' D2O 7 % '[U-99% 2H]' H2O 93 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_pH35 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 3.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_pH65 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 4.773 internal indirect . . . 0.2514 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 . indirect . . . 0.1013 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_Lunasin16-43_pH35 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $pH35 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Lunasin16-43 _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 GLY HA2 H 3.882 0.020 1 2 1 1 GLY HA3 H 3.882 0.020 1 3 2 2 VAL H H 8.448 0.020 1 4 2 2 VAL HA H 4.162 0.020 1 5 2 2 VAL HB H 2.067 0.020 1 6 2 2 VAL HG1 H 0.932 0.020 2 7 2 2 VAL HG2 H 0.911 0.020 2 8 2 2 VAL CA C 62.298 0.3 1 9 2 2 VAL CB C 33.018 0.3 1 10 2 2 VAL CG1 C 21.141 0.3 1 11 2 2 VAL CG2 C 20.302 0.3 1 12 2 2 VAL N N 118.828 0.3 1 13 3 3 ASN H H 8.608 0.020 1 14 3 3 ASN HA H 4.740 0.020 1 15 3 3 ASN HB2 H 2.825 0.020 2 16 3 3 ASN HB3 H 2.719 0.020 2 17 3 3 ASN HD21 H 7.533 0.020 1 18 3 3 ASN HD22 H 6.860 0.020 1 19 3 3 ASN CB C 39.031 0.3 1 20 3 3 ASN N N 122.960 0.3 1 21 3 3 ASN ND2 N 112.416 0.3 1 22 4 4 LEU H H 8.415 0.020 1 23 4 4 LEU HA H 4.420 0.020 1 24 4 4 LEU HB2 H 1.625 0.020 2 25 4 4 LEU HB3 H 1.570 0.020 2 26 4 4 LEU HG H 1.586 0.020 1 27 4 4 LEU HD1 H 0.901 0.020 2 28 4 4 LEU HD2 H 0.841 0.020 2 29 4 4 LEU CA C 55.046 0.3 1 30 4 4 LEU CB C 42.740 0.3 1 31 4 4 LEU CG C 26.965 0.3 1 32 4 4 LEU CD1 C 25.323 0.3 1 33 4 4 LEU CD2 C 23.441 0.3 1 34 4 4 LEU N N 123.997 0.3 1 35 5 5 THR H H 8.194 0.020 1 36 5 5 THR HA H 4.575 0.020 1 37 5 5 THR HB H 4.254 0.020 1 38 5 5 THR HG2 H 1.241 0.020 1 39 5 5 THR CA C 59.982 0.3 1 40 5 5 THR CB C 69.340 0.3 1 41 5 5 THR CG2 C 21.673 0.3 1 42 5 5 THR N N 116.992 0.3 1 43 6 6 PRO HA H 4.372 0.020 1 44 6 6 PRO HB2 H 2.311 0.020 2 45 6 6 PRO HB3 H 1.932 0.020 2 46 6 6 PRO HG2 H 2.074 0.020 2 47 6 6 PRO HG3 H 1.993 0.020 2 48 6 6 PRO HD2 H 3.835 0.020 2 49 6 6 PRO HD3 H 3.728 0.020 2 50 6 6 PRO CA C 64.249 0.3 1 51 6 6 PRO CB C 32.136 0.3 1 52 6 6 PRO CG C 27.735 0.3 1 53 6 6 PRO CD C 50.969 0.3 1 54 7 7 CYS H H 8.421 0.020 1 55 7 7 CYS HA H 4.422 0.020 1 56 7 7 CYS HB2 H 2.928 0.020 1 57 7 7 CYS HB3 H 2.928 0.020 1 58 7 7 CYS CA C 59.415 0.3 1 59 7 7 CYS CB C 27.684 0.3 1 60 7 7 CYS N N 118.836 0.3 1 61 8 8 GLU H H 8.306 0.020 1 62 8 8 GLU HA H 4.290 0.020 1 63 8 8 GLU HB2 H 2.057 0.020 2 64 8 8 GLU HB3 H 2.012 0.020 2 65 8 8 GLU HG2 H 2.528 0.020 1 66 8 8 GLU HG3 H 2.528 0.020 1 67 8 8 GLU CA C 56.508 0.3 1 68 8 8 GLU CB C 28.887 0.3 1 69 8 8 GLU CG C 33.150 0.3 1 70 8 8 GLU N N 122.971 0.3 1 71 9 9 LYS H H 8.295 0.020 1 72 9 9 LYS HA H 4.199 0.020 1 73 9 9 LYS HB2 H 1.743 0.020 1 74 9 9 LYS HB3 H 1.743 0.020 1 75 9 9 LYS HG2 H 1.416 0.020 2 76 9 9 LYS HG3 H 1.345 0.020 2 77 9 9 LYS HD2 H 1.697 0.020 1 78 9 9 LYS HD3 H 1.697 0.020 1 79 9 9 LYS HE2 H 3.004 0.020 1 80 9 9 LYS HE3 H 3.004 0.020 1 81 9 9 LYS CA C 57.334 0.3 1 82 9 9 LYS CB C 33.037 0.3 1 83 9 9 LYS CG C 25.197 0.3 1 84 9 9 LYS CD C 29.258 0.3 1 85 9 9 LYS CE C 42.209 0.3 1 86 9 9 LYS N N 121.986 0.3 1 87 10 10 HIS H H 8.467 0.020 1 88 10 10 HIS HA H 4.676 0.020 1 89 10 10 HIS HB2 H 3.268 0.020 2 90 10 10 HIS HB3 H 3.184 0.020 2 91 10 10 HIS HD2 H 7.281 0.020 1 92 10 10 HIS HE1 H 8.624 0.020 1 93 10 10 HIS CB C 28.778 0.3 1 94 10 10 HIS N N 119.422 0.3 1 95 11 11 ILE H H 8.162 0.020 1 96 11 11 ILE HA H 4.080 0.020 1 97 11 11 ILE HB H 1.846 0.020 1 98 11 11 ILE HG12 H 1.470 0.020 2 99 11 11 ILE HG13 H 1.158 0.020 2 100 11 11 ILE HG2 H 0.889 0.020 1 101 11 11 ILE HD1 H 0.837 0.020 1 102 11 11 ILE CA C 62.090 0.3 1 103 11 11 ILE CB C 38.656 0.3 1 104 11 11 ILE CG1 C 27.713 0.3 1 105 11 11 ILE CG2 C 17.607 0.3 1 106 11 11 ILE CD1 C 13.040 0.3 1 107 11 11 ILE N N 122.378 0.3 1 108 12 12 MET H H 8.409 0.020 1 109 12 12 MET HA H 4.444 0.020 1 110 12 12 MET HB2 H 2.074 0.020 2 111 12 12 MET HB3 H 2.016 0.020 2 112 12 12 MET HG2 H 2.601 0.020 2 113 12 12 MET HG3 H 2.529 0.020 2 114 12 12 MET HE H 2.093 0.020 1 115 12 12 MET CA C 56.098 0.3 1 116 12 12 MET CB C 32.618 0.3 1 117 12 12 MET CG C 32.181 0.3 1 118 12 12 MET CE C 17.045 0.3 1 119 12 12 MET N N 123.949 0.3 1 120 13 13 GLU H H 8.270 0.020 1 121 13 13 GLU HA H 4.312 0.020 1 122 13 13 GLU HB2 H 2.064 0.020 2 123 13 13 GLU HB3 H 1.987 0.020 2 124 13 13 GLU HG2 H 2.430 0.020 1 125 13 13 GLU HG3 H 2.430 0.020 1 126 13 13 GLU CA C 56.365 0.3 1 127 13 13 GLU CB C 29.474 0.3 1 128 13 13 GLU CG C 33.094 0.3 1 129 13 13 GLU N N 121.847 0.3 1 130 14 14 LYS H H 8.282 0.020 1 131 14 14 LYS HA H 4.289 0.020 1 132 14 14 LYS HB2 H 1.807 0.020 2 133 14 14 LYS HB3 H 1.757 0.020 2 134 14 14 LYS HG2 H 1.494 0.020 2 135 14 14 LYS HG3 H 1.428 0.020 2 136 14 14 LYS HD2 H 1.673 0.020 1 137 14 14 LYS HD3 H 1.673 0.020 1 138 14 14 LYS HE2 H 3.035 0.020 1 139 14 14 LYS HE3 H 3.035 0.020 1 140 14 14 LYS CA C 56.809 0.3 1 141 14 14 LYS CB C 32.878 0.3 1 142 14 14 LYS CG C 24.948 0.3 1 143 14 14 LYS CD C 29.214 0.3 1 144 14 14 LYS CE C 42.294 0.3 1 145 14 14 LYS N N 122.668 0.3 1 146 15 15 ILE H H 8.159 0.020 1 147 15 15 ILE HA H 4.130 0.020 1 148 15 15 ILE HB H 1.841 0.020 1 149 15 15 ILE HG12 H 1.465 0.020 2 150 15 15 ILE HG13 H 1.173 0.020 2 151 15 15 ILE HG2 H 0.885 0.020 1 152 15 15 ILE HD1 H 0.842 0.020 1 153 15 15 ILE CA C 61.575 0.3 1 154 15 15 ILE CB C 38.694 0.3 1 155 15 15 ILE CG1 C 27.580 0.3 1 156 15 15 ILE CG2 C 17.607 0.3 1 157 15 15 ILE CD1 C 13.058 0.3 1 158 15 15 ILE N N 122.428 0.3 1 159 16 16 GLN H H 8.473 0.020 1 160 16 16 GLN HA H 4.327 0.020 1 161 16 16 GLN HB2 H 2.088 0.020 2 162 16 16 GLN HB3 H 2.004 0.020 2 163 16 16 GLN HG2 H 2.382 0.020 1 164 16 16 GLN HG3 H 2.382 0.020 1 165 16 16 GLN HE21 H 7.586 0.020 1 166 16 16 GLN HE22 H 6.911 0.020 1 167 16 16 GLN CA C 56.313 0.3 1 168 16 16 GLN CB C 28.934 0.3 1 169 16 16 GLN CG C 33.950 0.3 1 170 16 16 GLN N N 124.653 0.3 1 171 16 16 GLN NE2 N 113.059 0.3 1 172 17 17 GLY H H 8.433 0.020 1 173 17 17 GLY HA2 H 3.973 0.020 1 174 17 17 GLY HA3 H 3.973 0.020 1 175 17 17 GLY CA C 45.585 0.3 1 176 17 17 GLY N N 110.654 0.3 1 177 18 18 ARG H H 8.249 0.020 1 178 18 18 ARG HA H 4.375 0.020 1 179 18 18 ARG HB2 H 1.903 0.020 2 180 18 18 ARG HB3 H 1.761 0.020 2 181 18 18 ARG HG2 H 1.639 0.020 1 182 18 18 ARG HG3 H 1.639 0.020 1 183 18 18 ARG HD2 H 3.202 0.020 1 184 18 18 ARG HD3 H 3.202 0.020 1 185 18 18 ARG HE H 7.225 0.020 1 186 18 18 ARG CA C 56.363 0.3 1 187 18 18 ARG CB C 30.851 0.3 1 188 18 18 ARG CG C 27.228 0.3 1 189 18 18 ARG CD C 43.519 0.3 1 190 18 18 ARG N N 120.550 0.3 1 191 18 18 ARG NE N 84.822 0.3 1 192 19 19 GLY H H 8.504 0.020 1 193 19 19 GLY HA2 H 3.957 0.020 1 194 19 19 GLY HA3 H 3.957 0.020 1 195 19 19 GLY CA C 45.551 0.3 1 196 19 19 GLY N N 110.141 0.3 1 197 20 20 ASP H H 8.332 0.020 1 198 20 20 ASP HA H 4.678 0.020 1 199 20 20 ASP HB2 H 2.889 0.020 2 200 20 20 ASP HB3 H 2.783 0.020 2 201 20 20 ASP CA C 53.070 0.3 1 202 20 20 ASP CB C 38.345 0.3 1 203 20 20 ASP N N 119.318 0.3 1 204 21 21 ASP H H 8.437 0.020 1 205 21 21 ASP HA H 4.673 0.020 1 206 21 21 ASP HB2 H 2.887 0.020 2 207 21 21 ASP HB3 H 2.781 0.020 2 208 21 21 ASP CA C 53.419 0.3 1 209 21 21 ASP CB C 38.347 0.3 1 210 21 21 ASP N N 119.535 0.3 1 211 22 22 ASP H H 8.314 0.020 1 212 22 22 ASP HA H 4.671 0.020 1 213 22 22 ASP HB2 H 2.888 0.020 2 214 22 22 ASP HB3 H 2.797 0.020 2 215 22 22 ASP CA C 53.421 0.3 1 216 22 22 ASP CB C 38.345 0.3 1 217 22 22 ASP N N 119.221 0.3 1 218 23 23 ASP H H 8.314 0.020 1 219 23 23 ASP HA H 4.671 0.020 1 220 23 23 ASP HB2 H 2.888 0.020 2 221 23 23 ASP HB3 H 2.797 0.020 2 222 23 23 ASP CA C 53.421 0.3 1 223 23 23 ASP CB C 38.345 0.3 1 224 23 23 ASP N N 119.221 0.3 1 225 24 24 ASP H H 8.314 0.020 1 226 24 24 ASP HA H 4.671 0.020 1 227 24 24 ASP HB2 H 2.888 0.020 2 228 24 24 ASP HB3 H 2.797 0.020 2 229 24 24 ASP CA C 53.421 0.3 1 230 24 24 ASP CB C 38.345 0.3 1 231 24 24 ASP N N 119.221 0.3 1 232 25 25 ASP H H 8.314 0.020 1 233 25 25 ASP HA H 4.671 0.020 1 234 25 25 ASP HB2 H 2.888 0.020 2 235 25 25 ASP HB3 H 2.797 0.020 2 236 25 25 ASP CA C 53.421 0.3 1 237 25 25 ASP CB C 38.345 0.3 1 238 25 25 ASP N N 119.221 0.3 1 239 26 26 ASP H H 8.314 0.020 1 240 26 26 ASP HA H 4.671 0.020 1 241 26 26 ASP HB2 H 2.888 0.020 2 242 26 26 ASP HB3 H 2.797 0.020 2 243 26 26 ASP CA C 53.421 0.3 1 244 26 26 ASP CB C 38.345 0.3 1 245 26 26 ASP N N 119.221 0.3 1 246 27 27 ASP H H 8.293 0.020 1 247 27 27 ASP HA H 4.737 0.020 1 248 27 27 ASP HB2 H 2.898 0.020 2 249 27 27 ASP HB3 H 2.794 0.020 2 250 27 27 ASP CA C 53.422 0.3 1 251 27 27 ASP CB C 38.347 0.3 1 252 27 27 ASP N N 119.307 0.3 1 253 28 28 ASP H H 8.011 0.020 1 254 28 28 ASP HA H 4.573 0.020 1 255 28 28 ASP HB2 H 2.835 0.020 1 256 28 28 ASP HB3 H 2.835 0.020 1 257 28 28 ASP CB C 39.131 0.3 1 258 28 28 ASP N N 122.591 0.3 1 stop_ save_ save_Lunasin16-43_pH65 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $pH65 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Lunasin16-43 _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 VAL H H 8.460 0.020 1 2 2 2 VAL HA H 4.142 0.020 1 3 2 2 VAL HB H 2.047 0.020 1 4 2 2 VAL HG1 H 0.905 0.020 1 5 2 2 VAL HG2 H 0.905 0.020 1 6 2 2 VAL CA C 62.276 0.3 1 7 2 2 VAL CB C 32.962 0.3 1 8 2 2 VAL CG1 C 21.054 0.3 1 9 2 2 VAL CG2 C 20.179 0.3 1 10 2 2 VAL N N 118.837 0.3 1 11 3 3 ASN H H 8.614 0.020 1 12 3 3 ASN HA H 4.720 0.020 1 13 3 3 ASN HB2 H 2.810 0.020 2 14 3 3 ASN HB3 H 2.700 0.020 2 15 3 3 ASN HD21 H 7.595 0.020 1 16 3 3 ASN HD22 H 6.906 0.020 1 17 3 3 ASN CA C 53.084 0.3 1 18 3 3 ASN CB C 38.921 0.3 1 19 3 3 ASN N N 122.813 0.3 1 20 3 3 ASN ND2 N 113.086 0.3 1 21 4 4 LEU H H 8.410 0.020 1 22 4 4 LEU HA H 4.389 0.020 1 23 4 4 LEU HB2 H 1.621 0.020 2 24 4 4 LEU HB3 H 1.600 0.020 2 25 4 4 LEU HG H 1.576 0.020 1 26 4 4 LEU HD1 H 0.890 0.020 2 27 4 4 LEU HD2 H 0.827 0.020 2 28 4 4 LEU CA C 55.129 0.3 1 29 4 4 LEU CB C 42.586 0.3 1 30 4 4 LEU CG C 26.948 0.3 1 31 4 4 LEU CD1 C 25.097 0.3 1 32 4 4 LEU CD2 C 23.268 0.3 1 33 4 4 LEU N N 123.493 0.3 1 34 5 5 THR H H 8.269 0.020 1 35 5 5 THR HA H 4.570 0.020 1 36 5 5 THR HB H 4.204 0.020 1 37 5 5 THR HG2 H 1.224 0.020 1 38 5 5 THR CA C 59.926 0.3 1 39 5 5 THR CB C 69.556 0.3 1 40 5 5 THR CG2 C 21.507 0.3 1 41 5 5 THR N N 117.158 0.3 1 42 6 6 PRO HA H 4.376 0.020 1 43 6 6 PRO HB2 H 2.291 0.020 2 44 6 6 PRO HB3 H 1.921 0.020 2 45 6 6 PRO HG2 H 2.052 0.020 2 46 6 6 PRO HG3 H 1.973 0.020 2 47 6 6 PRO HD2 H 3.821 0.020 2 48 6 6 PRO HD3 H 3.700 0.020 2 49 6 6 PRO CA C 63.727 0.3 1 50 6 6 PRO CB C 32.126 0.3 1 51 6 6 PRO CG C 27.545 0.3 1 52 6 6 PRO CD C 51.009 0.3 1 53 7 7 CYS H H 8.420 0.020 1 54 7 7 CYS HA H 4.428 0.020 1 55 7 7 CYS HB2 H 2.910 0.020 1 56 7 7 CYS HB3 H 2.910 0.020 1 57 7 7 CYS CA C 58.848 0.3 1 58 7 7 CYS CB C 27.967 0.3 1 59 7 7 CYS N N 119.247 0.3 1 60 8 8 GLU H H 8.410 0.020 1 61 8 8 GLU HA H 4.214 0.020 1 62 8 8 GLU HB2 H 1.994 0.020 2 63 8 8 GLU HB3 H 1.944 0.020 2 64 8 8 GLU HG2 H 2.261 0.020 1 65 8 8 GLU HG3 H 2.261 0.020 1 66 8 8 GLU CA C 56.978 0.3 1 67 8 8 GLU CB C 30.411 0.3 1 68 8 8 GLU CG C 36.364 0.3 1 69 8 8 GLU N N 123.868 0.3 1 70 9 9 LYS H H 8.296 0.020 1 71 9 9 LYS HA H 4.192 0.020 1 72 9 9 LYS HB2 H 1.725 0.020 2 73 9 9 LYS HB3 H 1.709 0.020 2 74 9 9 LYS HG2 H 1.388 0.020 2 75 9 9 LYS HG3 H 1.324 0.020 2 76 9 9 LYS HD2 H 1.630 0.020 1 77 9 9 LYS HD3 H 1.630 0.020 1 78 9 9 LYS HE2 H 2.947 0.020 1 79 9 9 LYS HE3 H 2.947 0.020 1 80 9 9 LYS CA C 56.849 0.3 1 81 9 9 LYS CB C 33.147 0.3 1 82 9 9 LYS CG C 24.846 0.3 1 83 9 9 LYS CD C 29.202 0.3 1 84 9 9 LYS CE C 42.129 0.3 1 85 9 9 LYS N N 122.055 0.3 1 86 10 10 HIS H H 8.452 0.020 1 87 10 10 HIS HA H 4.640 0.020 1 88 10 10 HIS HB2 H 3.191 0.020 2 89 10 10 HIS HB3 H 3.127 0.020 2 90 10 10 HIS HD1 H 7.150 0.020 1 91 10 10 HIS HE1 H 8.080 0.020 1 92 10 10 HIS CA C 55.900 0.3 1 93 10 10 HIS CB C 29.573 0.3 1 94 10 10 HIS CD2 C 120.013 0.3 1 95 10 10 HIS N N 120.001 0.3 1 96 11 11 ILE H H 8.078 0.020 1 97 11 11 ILE HA H 4.060 0.020 1 98 11 11 ILE HB H 1.835 0.020 1 99 11 11 ILE HG12 H 1.433 0.020 2 100 11 11 ILE HG13 H 1.143 0.020 2 101 11 11 ILE HG2 H 0.870 0.020 1 102 11 11 ILE HD1 H 0.830 0.020 1 103 11 11 ILE CA C 61.648 0.3 1 104 11 11 ILE CB C 38.563 0.3 1 105 11 11 ILE CG1 C 27.427 0.3 1 106 11 11 ILE CG2 C 17.514 0.3 1 107 11 11 ILE CD1 C 12.860 0.3 1 108 11 11 ILE N N 122.277 0.3 1 109 12 12 MET H H 8.381 0.020 1 110 12 12 MET HA H 4.423 0.020 1 111 12 12 MET HB2 H 2.067 0.020 2 112 12 12 MET HB3 H 1.998 0.020 2 113 12 12 MET HG2 H 2.593 0.020 2 114 12 12 MET HG3 H 2.519 0.020 2 115 12 12 MET HE H 2.082 0.020 1 116 12 12 MET CA C 55.703 0.3 1 117 12 12 MET CB C 32.762 0.3 1 118 12 12 MET CG C 32.022 0.3 1 119 12 12 MET CE C 16.942 0.3 1 120 12 12 MET N N 123.671 0.3 1 121 13 13 GLU H H 8.323 0.020 1 122 13 13 GLU HA H 4.215 0.020 1 123 13 13 GLU HB2 H 1.992 0.020 2 124 13 13 GLU HB3 H 1.931 0.020 2 125 13 13 GLU HG2 H 2.229 0.020 1 126 13 13 GLU HG3 H 2.229 0.020 1 127 13 13 GLU CA C 56.829 0.3 1 128 13 13 GLU CB C 30.364 0.3 1 129 13 13 GLU CG C 36.310 0.3 1 130 13 13 GLU N N 122.082 0.3 1 131 14 14 LYS H H 8.253 0.020 1 132 14 14 LYS HA H 4.282 0.020 1 133 14 14 LYS HB2 H 1.789 0.020 2 134 14 14 LYS HB3 H 1.741 0.020 2 135 14 14 LYS HG2 H 1.406 0.020 2 136 14 14 LYS HG3 H 1.364 0.020 2 137 14 14 LYS HD2 H 1.653 0.020 1 138 14 14 LYS HD3 H 1.653 0.020 1 139 14 14 LYS HE2 H 2.971 0.020 1 140 14 14 LYS HE3 H 2.971 0.020 1 141 14 14 LYS CA C 56.478 0.3 1 142 14 14 LYS CB C 32.963 0.3 1 143 14 14 LYS CG C 24.802 0.3 1 144 14 14 LYS CD C 29.154 0.3 1 145 14 14 LYS CE C 42.167 0.3 1 146 14 14 LYS N N 122.561 0.3 1 147 15 15 ILE H H 8.229 0.020 1 148 15 15 ILE HA H 4.102 0.020 1 149 15 15 ILE HB H 1.830 0.020 1 150 15 15 ILE HG12 H 1.467 0.020 2 151 15 15 ILE HG13 H 1.176 0.020 2 152 15 15 ILE HG2 H 0.879 0.020 1 153 15 15 ILE HD1 H 0.832 0.020 1 154 15 15 ILE CA C 61.341 0.3 1 155 15 15 ILE CB C 38.642 0.3 1 156 15 15 ILE CG1 C 27.462 0.3 1 157 15 15 ILE CG2 C 17.451 0.3 1 158 15 15 ILE CD1 C 12.791 0.3 1 159 15 15 ILE N N 122.922 0.3 1 160 16 16 GLN H H 8.461 0.020 1 161 16 16 GLN HA H 4.289 0.020 1 162 16 16 GLN HB2 H 2.089 0.020 2 163 16 16 GLN HB3 H 1.999 0.020 2 164 16 16 GLN HG2 H 2.376 0.020 1 165 16 16 GLN HG3 H 2.376 0.020 1 166 16 16 GLN HE21 H 7.554 0.020 1 167 16 16 GLN HE22 H 6.859 0.020 1 168 16 16 GLN CA C 56.273 0.3 1 169 16 16 GLN CB C 29.368 0.3 1 170 16 16 GLN CG C 33.844 0.3 1 171 16 16 GLN N N 124.464 0.3 1 172 16 16 GLN NE2 N 112.475 0.3 1 173 17 17 GLY H H 8.501 0.020 1 174 17 17 GLY HA2 H 3.969 0.020 2 175 17 17 GLY HA3 H 3.952 0.020 2 176 17 17 GLY CA C 45.367 0.3 1 177 17 17 GLY N N 110.919 0.3 1 178 18 18 ARG H H 8.253 0.020 1 179 18 18 ARG HA H 4.377 0.020 1 180 18 18 ARG HB2 H 1.902 0.020 2 181 18 18 ARG HB3 H 1.764 0.020 2 182 18 18 ARG HG2 H 1.628 0.020 1 183 18 18 ARG HG3 H 1.628 0.020 1 184 18 18 ARG HD2 H 3.185 0.020 1 185 18 18 ARG HD3 H 3.185 0.020 1 186 18 18 ARG HE H 7.351 0.020 1 187 18 18 ARG CA C 56.140 0.3 1 188 18 18 ARG CB C 31.060 0.3 1 189 18 18 ARG CG C 27.065 0.3 1 190 18 18 ARG CD C 43.377 0.3 1 191 18 18 ARG CZ C 113.281 0.3 1 192 18 18 ARG N N 120.690 0.3 1 193 18 18 ARG NE N 84.873 0.3 1 194 19 19 GLY H H 8.644 0.020 1 195 19 19 GLY HA2 H 3.930 0.020 2 196 19 19 GLY HA3 H 4.018 0.020 2 197 19 19 GLY CA C 45.308 0.3 1 198 19 19 GLY N N 110.800 0.3 1 199 20 20 ASP H H 8.334 0.020 1 200 20 20 ASP HA H 4.575 0.020 1 201 20 20 ASP HB2 H 2.691 0.020 2 202 20 20 ASP HB3 H 2.575 0.020 2 203 20 20 ASP CA C 54.776 0.3 1 204 20 20 ASP CB C 41.386 0.3 1 205 20 20 ASP N N 120.589 0.3 1 206 21 21 ASP H H 8.321 0.020 1 207 21 21 ASP HA H 4.601 0.020 1 208 21 21 ASP HB2 H 2.694 0.020 1 209 21 21 ASP HB3 H 2.578 0.020 1 210 21 21 ASP CA C 54.335 0.3 1 211 21 21 ASP CB C 41.377 0.3 1 212 21 21 ASP N N 119.376 0.3 1 213 22 22 ASP H H 8.269 0.020 1 214 22 22 ASP HA H 4.585 0.020 1 215 22 22 ASP HB2 H 2.696 0.020 2 216 22 22 ASP HB3 H 2.580 0.020 2 217 22 22 ASP CA C 54.345 0.3 1 218 22 22 ASP CB C 41.376 0.3 1 219 22 22 ASP N N 120.826 0.3 1 220 23 23 ASP H H 8.134 0.020 1 221 23 23 ASP HA H 4.577 0.020 1 222 23 23 ASP HB2 H 2.704 0.020 2 223 23 23 ASP HB3 H 2.576 0.020 2 224 23 23 ASP CA C 54.345 0.3 1 225 23 23 ASP CB C 41.374 0.3 1 226 23 23 ASP N N 120.360 0.3 1 227 24 24 ASP H H 8.316 0.020 1 228 24 24 ASP HA H 4.600 0.020 1 229 24 24 ASP HB2 H 2.697 0.020 2 230 24 24 ASP HB3 H 2.577 0.020 2 231 24 24 ASP CA C 54.345 0.3 1 232 24 24 ASP CB C 41.385 0.3 1 233 24 24 ASP N N 120.806 0.3 1 234 25 25 ASP H H 8.316 0.020 1 235 25 25 ASP HA H 4.600 0.020 1 236 25 25 ASP HB2 H 2.697 0.020 2 237 25 25 ASP HB3 H 2.577 0.020 2 238 25 25 ASP CA C 54.345 0.3 1 239 25 25 ASP CB C 41.385 0.3 1 240 25 25 ASP N N 120.806 0.3 1 241 26 26 ASP H H 8.316 0.020 1 242 26 26 ASP HA H 4.600 0.020 1 243 26 26 ASP HB2 H 2.697 0.020 2 244 26 26 ASP HB3 H 2.577 0.020 2 245 26 26 ASP CA C 54.345 0.3 1 246 26 26 ASP CB C 41.385 0.3 1 247 26 26 ASP N N 120.806 0.3 1 248 27 27 ASP H H 8.308 0.020 1 249 27 27 ASP HA H 4.635 0.020 1 250 27 27 ASP HB2 H 2.696 0.020 2 251 27 27 ASP HB3 H 2.579 0.020 2 252 27 27 ASP CA C 54.316 0.3 1 253 27 27 ASP CB C 41.207 0.3 1 254 27 27 ASP N N 121.345 0.3 1 255 28 28 ASP H H 7.954 0.020 1 256 28 28 ASP HA H 4.354 0.020 1 257 28 28 ASP HB2 H 2.636 0.020 2 258 28 28 ASP HB3 H 2.557 0.020 2 259 28 28 ASP CA C 55.905 0.3 1 260 28 28 ASP CB C 42.121 0.3 1 261 28 28 ASP N N 125.908 0.3 1 stop_ save_