data_26825 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lunasin assignment (oxidized form) ; _BMRB_accession_number 26825 _BMRB_flat_file_name bmr26825.str _Entry_type original _Submission_date 2016-06-21 _Accession_date 2016-06-21 _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" 522 "13C chemical shifts" 245 "15N chemical shifts" 101 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 26820 'Lunasin monomer (16-43)' 26824 'Lunasin monomer (reduced form)' stop_ _Original_release_date 2016-07-21 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' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lunasin $Lunasin 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_Lunasin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lunasin _Molecular_mass . _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; SKWQHQQDSCRKQLQGVNLT PCEKHIMEKIQGRGDDDDDD DDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 LYS 3 3 TRP 4 4 GLN 5 5 HIS 6 6 GLN 7 7 GLN 8 8 ASP 9 9 SER 10 10 CYS 11 11 ARG 12 12 LYS 13 13 GLN 14 14 LEU 15 15 GLN 16 16 GLY 17 17 VAL 18 18 ASN 19 19 LEU 20 20 THR 21 21 PRO 22 22 CYS 23 23 GLU 24 24 LYS 25 25 HIS 26 26 ILE 27 27 MET 28 28 GLU 29 29 LYS 30 30 ILE 31 31 GLN 32 32 GLY 33 33 ARG 34 34 GLY 35 35 ASP 36 36 ASP 37 37 ASP 38 38 ASP 39 39 ASP 40 40 ASP 41 41 ASP 42 42 ASP 43 43 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 $Lunasin . . . . . . 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 $Lunasin 'recombinant technology' . Escherichia coli . pETDuet-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Lunasin_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lunasin 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 $Lunasin_sample save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Lunasin_sample save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Lunasin_sample save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Lunasin_sample save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $Lunasin_sample save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Lunasin_sample save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Lunasin_sample save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Lunasin_sample save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Lunasin_sample save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $Lunasin_sample 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 indirect . . . 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_Lunasinox_pH35 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $Lunasin_sample stop_ _Sample_conditions_label $pH35 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Lunasin _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 SER HA H 4.147 0.020 1 2 1 1 SER HB2 H 3.899 0.020 2 3 1 1 SER HB3 H 3.862 0.020 2 4 1 1 SER CA C 57.292 0.3 1 5 1 1 SER CB C 63.282 0.3 1 6 2 2 LYS H H 8.738 0.020 1 7 2 2 LYS HA H 4.231 0.020 1 8 2 2 LYS HB2 H 1.613 0.020 1 9 2 2 LYS HB3 H 1.613 0.020 1 10 2 2 LYS HG2 H 1.166 0.020 1 11 2 2 LYS HG3 H 1.166 0.020 1 12 2 2 LYS HD2 H 1.547 0.020 1 13 2 2 LYS HD3 H 1.547 0.020 1 14 2 2 LYS HE2 H 2.837 0.020 1 15 2 2 LYS HE3 H 2.837 0.020 1 16 2 2 LYS CA C 57.269 0.3 1 17 2 2 LYS CB C 32.900 0.3 1 18 2 2 LYS CG C 24.554 0.3 1 19 2 2 LYS CD C 29.234 0.3 1 20 2 2 LYS CE C 42.073 0.3 1 21 2 2 LYS N N 122.100 0.3 1 22 3 3 TRP H H 8.088 0.020 1 23 3 3 TRP HA H 4.651 0.020 1 24 3 3 TRP HB2 H 3.260 0.020 2 25 3 3 TRP HB3 H 3.178 0.020 2 26 3 3 TRP HD1 H 7.224 0.020 1 27 3 3 TRP HE1 H 10.146 0.020 1 28 3 3 TRP HE3 H 7.559 0.020 1 29 3 3 TRP HZ2 H 7.451 0.020 1 30 3 3 TRP HZ3 H 7.096 0.020 1 31 3 3 TRP HH2 H 7.183 0.020 1 32 3 3 TRP CA C 57.289 0.3 1 33 3 3 TRP CB C 29.482 0.3 1 34 3 3 TRP N N 121.143 0.3 1 35 3 3 TRP NE1 N 129.529 0.3 1 36 4 4 GLN H H 8.039 0.020 1 37 4 4 GLN HA H 4.171 0.020 1 38 4 4 GLN HB2 H 1.911 0.020 2 39 4 4 GLN HB3 H 1.816 0.020 2 40 4 4 GLN HG2 H 2.150 0.020 2 41 4 4 GLN HG3 H 2.100 0.020 2 42 4 4 GLN HE21 H 7.438 0.020 1 43 4 4 GLN HE22 H 6.832 0.020 1 44 4 4 GLN CA C 56.122 0.3 1 45 4 4 GLN CB C 29.595 0.3 1 46 4 4 GLN CG C 33.737 0.3 1 47 4 4 GLN N N 121.653 0.3 1 48 4 4 GLN NE2 N 112.479 0.3 1 49 5 5 HIS H H 8.337 0.020 1 50 5 5 HIS HA H 4.560 0.020 1 51 5 5 HIS HB2 H 3.226 0.020 2 52 5 5 HIS HB3 H 3.109 0.020 2 53 5 5 HIS HD2 H 7.231 0.020 1 54 5 5 HIS HE1 H 8.567 0.020 1 55 5 5 HIS CA C 55.519 0.3 1 56 5 5 HIS CB C 28.795 0.3 1 57 5 5 HIS N N 119.037 0.3 1 58 6 6 GLN H H 8.446 0.020 1 59 6 6 GLN HA H 4.270 0.020 1 60 6 6 GLN HB2 H 2.072 0.020 2 61 6 6 GLN HB3 H 1.979 0.020 2 62 6 6 GLN HG2 H 2.325 0.020 1 63 6 6 GLN HG3 H 2.325 0.020 1 64 6 6 GLN HE21 H 7.497 0.020 1 65 6 6 GLN HE22 H 6.843 0.020 1 66 6 6 GLN CA C 56.268 0.3 1 67 6 6 GLN CB C 29.467 0.3 1 68 6 6 GLN CG C 33.756 0.3 1 69 6 6 GLN N N 121.769 0.3 1 70 6 6 GLN NE2 N 112.336 0.3 1 71 7 7 GLN H H 8.522 0.020 1 72 7 7 GLN HA H 4.277 0.020 1 73 7 7 GLN HB2 H 2.058 0.020 2 74 7 7 GLN HB3 H 1.955 0.020 2 75 7 7 GLN HG2 H 2.309 0.020 1 76 7 7 GLN HG3 H 2.309 0.020 1 77 7 7 GLN HE21 H 7.461 0.020 1 78 7 7 GLN HE22 H 6.843 0.020 1 79 7 7 GLN CA C 56.273 0.3 1 80 7 7 GLN CB C 29.518 0.3 1 81 7 7 GLN CG C 33.761 0.3 1 82 7 7 GLN N N 121.541 0.3 1 83 7 7 GLN NE2 N 112.394 0.3 1 84 8 8 ASP H H 8.431 0.020 1 85 8 8 ASP HA H 4.645 0.020 1 86 8 8 ASP HB2 H 2.807 0.020 2 87 8 8 ASP HB3 H 2.750 0.020 2 88 8 8 ASP CA C 54.228 0.3 1 89 8 8 ASP CB C 39.328 0.3 1 90 8 8 ASP N N 121.246 0.3 1 91 9 9 SER H H 8.299 0.020 1 92 9 9 SER HA H 4.380 0.020 1 93 9 9 SER HB2 H 3.899 0.020 2 94 9 9 SER HB3 H 3.849 0.020 2 95 9 9 SER CA C 59.170 0.3 1 96 9 9 SER CB C 63.781 0.3 1 97 9 9 SER N N 116.425 0.3 1 98 10 10 CYS H H 8.412 0.020 1 99 10 10 CYS HA H 4.651 0.020 1 100 10 10 CYS HB2 H 3.204 0.020 2 101 10 10 CYS HB3 H 3.071 0.020 2 102 10 10 CYS CB C 40.899 0.3 1 103 10 10 CYS N N 120.274 0.3 1 104 11 11 ARG H H 8.228 0.020 1 105 11 11 ARG HA H 4.285 0.020 1 106 11 11 ARG HB2 H 1.762 0.020 2 107 11 11 ARG HB3 H 1.858 0.020 2 108 11 11 ARG HG2 H 1.619 0.020 1 109 11 11 ARG HG3 H 1.619 0.020 1 110 11 11 ARG HD2 H 3.179 0.020 1 111 11 11 ARG HD3 H 3.179 0.020 1 112 11 11 ARG HE H 7.213 0.020 1 113 11 11 ARG CA C 56.470 0.3 1 114 11 11 ARG CB C 30.831 0.3 1 115 11 11 ARG CG C 27.251 0.3 1 116 11 11 ARG CD C 43.430 0.3 1 117 11 11 ARG N N 122.180 0.3 1 118 11 11 ARG NE N 84.706 0.3 1 119 12 12 LYS H H 8.182 0.020 1 120 12 12 LYS HA H 4.235 0.020 1 121 12 12 LYS HB2 H 1.804 0.020 2 122 12 12 LYS HB3 H 1.735 0.020 2 123 12 12 LYS HG2 H 1.417 0.020 2 124 12 12 LYS HG3 H 1.368 0.020 2 125 12 12 LYS HD2 H 1.655 0.020 1 126 12 12 LYS HD3 H 1.655 0.020 1 127 12 12 LYS HE2 H 2.966 0.020 1 128 12 12 LYS HE3 H 2.966 0.020 1 129 12 12 LYS CA C 56.703 0.3 1 130 12 12 LYS CB C 33.036 0.3 1 131 12 12 LYS CD C 29.228 0.3 1 132 12 12 LYS CE C 42.192 0.3 1 133 12 12 LYS N N 121.605 0.3 1 134 13 13 GLN H H 8.282 0.020 1 135 13 13 GLN HA H 4.331 0.020 1 136 13 13 GLN HB2 H 2.082 0.020 2 137 13 13 GLN HB3 H 1.968 0.020 2 138 13 13 GLN HG2 H 2.339 0.020 1 139 13 13 GLN HG3 H 2.339 0.020 1 140 13 13 GLN HE21 H 7.498 0.020 1 141 13 13 GLN HE22 H 6.843 0.020 1 142 13 13 GLN CA C 55.969 0.3 1 143 13 13 GLN CB C 29.382 0.3 1 144 13 13 GLN CG C 33.901 0.3 1 145 13 13 GLN N N 121.130 0.3 1 146 13 13 GLN NE2 N 112.318 0.3 1 147 14 14 LEU H H 8.239 0.020 1 148 14 14 LEU HA H 4.355 0.020 1 149 14 14 LEU HB2 H 1.624 0.020 2 150 14 14 LEU HB3 H 1.568 0.020 2 151 14 14 LEU HG H 1.585 0.020 1 152 14 14 LEU HD1 H 0.909 0.020 2 153 14 14 LEU HD2 H 0.850 0.020 2 154 14 14 LEU CA C 55.301 0.3 1 155 14 14 LEU CB C 42.512 0.3 1 156 14 14 LEU CG C 27.142 0.3 1 157 14 14 LEU CD1 C 25.122 0.3 1 158 14 14 LEU CD2 C 23.497 0.3 1 159 14 14 LEU N N 123.105 0.3 1 160 15 15 GLN H H 8.307 0.020 1 161 15 15 GLN HA H 4.325 0.020 1 162 15 15 GLN HB2 H 2.097 0.020 2 163 15 15 GLN HB3 H 1.988 0.020 2 164 15 15 GLN HG2 H 2.340 0.020 1 165 15 15 GLN HG3 H 2.340 0.020 1 166 15 15 GLN HE21 H 7.487 0.020 1 167 15 15 GLN HE22 H 6.843 0.020 1 168 15 15 GLN CA C 56.065 0.3 1 169 15 15 GLN CB C 29.460 0.3 1 170 15 15 GLN CG C 33.947 0.3 1 171 15 15 GLN N N 120.100 0.3 1 172 15 15 GLN NE2 N 112.319 0.3 1 173 16 16 GLY H H 8.415 0.020 1 174 16 16 GLY HA2 H 3.860 0.020 2 175 16 16 GLY HA3 H 4.055 0.020 2 176 16 16 GLY CA C 45.472 0.3 1 177 16 16 GLY N N 110.447 0.3 1 178 17 17 VAL H H 7.966 0.020 1 179 17 17 VAL HA H 4.141 0.020 1 180 17 17 VAL HB H 2.093 0.020 1 181 17 17 VAL HG1 H 0.895 0.020 2 182 17 17 VAL HG2 H 0.876 0.020 2 183 17 17 VAL CA C 62.290 0.3 1 184 17 17 VAL CB C 32.873 0.3 1 185 17 17 VAL CG1 C 21.163 0.3 1 186 17 17 VAL CG2 C 20.208 0.3 1 187 17 17 VAL N N 118.338 0.3 1 188 18 18 ASN H H 8.425 0.020 1 189 18 18 ASN HA H 4.694 0.020 1 190 18 18 ASN HB2 H 2.740 0.020 2 191 18 18 ASN HB3 H 2.829 0.020 2 192 18 18 ASN HD21 H 7.590 0.020 1 193 18 18 ASN HD22 H 6.929 0.020 1 194 18 18 ASN CA C 53.584 0.3 1 195 18 18 ASN CB C 40.143 0.3 1 196 18 18 ASN N N 121.320 0.3 1 197 18 18 ASN ND2 N 113.140 0.3 1 198 19 19 LEU H H 8.287 0.020 1 199 19 19 LEU HA H 4.378 0.020 1 200 19 19 LEU HB2 H 1.619 0.020 2 201 19 19 LEU HB3 H 1.564 0.020 2 202 19 19 LEU HG H 1.591 0.020 1 203 19 19 LEU HD1 H 0.867 0.020 2 204 19 19 LEU HD2 H 0.810 0.020 2 205 19 19 LEU CA C 55.347 0.3 1 206 19 19 LEU CB C 42.679 0.3 1 207 19 19 LEU CG C 27.042 0.3 1 208 19 19 LEU CD1 C 25.252 0.3 1 209 19 19 LEU CD2 C 23.476 0.3 1 210 19 19 LEU N N 122.651 0.3 1 211 20 20 THR H H 8.147 0.020 1 212 20 20 THR HA H 4.517 0.020 1 213 20 20 THR HB H 4.255 0.020 1 214 20 20 THR HG2 H 1.225 0.020 1 215 20 20 THR CA C 60.850 0.3 1 216 20 20 THR CB C 69.302 0.3 1 217 20 20 THR CG2 C 21.740 0.3 1 218 20 20 THR N N 116.328 0.3 1 219 21 21 PRO HA H 4.364 0.020 1 220 21 21 PRO HB2 H 2.291 0.020 2 221 21 21 PRO HB3 H 1.882 0.020 2 222 21 21 PRO HG2 H 1.957 0.020 2 223 21 21 PRO HG3 H 2.039 0.020 2 224 21 21 PRO HD2 H 3.673 0.020 2 225 21 21 PRO HD3 H 3.795 0.020 2 226 21 21 PRO CA C 64.063 0.3 1 227 21 21 PRO CB C 32.082 0.3 1 228 21 21 PRO CG C 27.721 0.3 1 229 21 21 PRO CD C 50.932 0.3 1 230 22 22 CYS H H 8.381 0.020 1 231 22 22 CYS HA H 4.529 0.020 1 232 22 22 CYS HB2 H 3.177 0.020 2 233 22 22 CYS HB3 H 3.077 0.020 2 234 22 22 CYS CB C 40.990 0.3 1 235 22 22 CYS N N 118.287 0.3 1 236 23 23 GLU H H 8.275 0.020 1 237 23 23 GLU HA H 4.259 0.020 1 238 23 23 GLU HB2 H 2.042 0.020 2 239 23 23 GLU HB3 H 1.998 0.020 2 240 23 23 GLU HG2 H 2.400 0.020 1 241 23 23 GLU HG3 H 2.400 0.020 1 242 23 23 GLU CA C 56.390 0.3 1 243 23 23 GLU CB C 29.343 0.3 1 244 23 23 GLU CG C 33.755 0.3 1 245 23 23 GLU N N 122.333 0.3 1 246 24 24 LYS H H 8.280 0.020 1 247 24 24 LYS HA H 4.173 0.020 1 248 24 24 LYS HB2 H 1.735 0.020 2 249 24 24 LYS HB3 H 1.696 0.020 2 250 24 24 LYS HG2 H 1.397 0.020 2 251 24 24 LYS HG3 H 1.319 0.020 2 252 24 24 LYS HD2 H 1.624 0.020 1 253 24 24 LYS HD3 H 1.624 0.020 1 254 24 24 LYS HE2 H 2.938 0.020 1 255 24 24 LYS HE3 H 2.938 0.020 1 256 24 24 LYS CA C 57.157 0.3 1 257 24 24 LYS CB C 32.961 0.3 1 258 24 24 LYS CG C 25.055 0.3 1 259 24 24 LYS CD C 29.246 0.3 1 260 24 24 LYS CE C 42.184 0.3 1 261 24 24 LYS N N 121.856 0.3 1 262 25 25 HIS H H 8.422 0.020 1 263 25 25 HIS HA H 4.650 0.020 1 264 25 25 HIS HB2 H 3.232 0.020 2 265 25 25 HIS HB3 H 3.165 0.020 2 266 25 25 HIS HD2 H 7.248 0.020 1 267 25 25 HIS HE1 H 8.595 0.020 1 268 25 25 HIS CB C 28.893 0.3 1 269 25 25 HIS N N 119.126 0.3 1 270 26 26 ILE H H 8.126 0.020 1 271 26 26 ILE HA H 4.060 0.020 1 272 26 26 ILE HB H 1.835 0.020 1 273 26 26 ILE HG12 H 1.453 0.020 2 274 26 26 ILE HG13 H 1.159 0.020 2 275 26 26 ILE HG2 H 0.872 0.020 1 276 26 26 ILE HD1 H 0.827 0.020 1 277 26 26 ILE CA C 61.838 0.3 1 278 26 26 ILE CB C 38.712 0.3 1 279 26 26 ILE CG1 C 27.541 0.3 1 280 26 26 ILE CG2 C 17.528 0.3 1 281 26 26 ILE CD1 C 12.944 0.3 1 282 26 26 ILE N N 122.042 0.3 1 283 27 27 MET H H 8.360 0.020 1 284 27 27 MET HA H 4.421 0.020 1 285 27 27 MET HB2 H 2.065 0.020 2 286 27 27 MET HB3 H 1.998 0.020 2 287 27 27 MET HG2 H 2.581 0.020 2 288 27 27 MET HG3 H 2.516 0.020 2 289 27 27 MET HE H 2.060 0.020 1 290 27 27 MET CA C 55.794 0.3 1 291 27 27 MET CB C 32.635 0.3 1 292 27 27 MET CG C 32.085 0.3 1 293 27 27 MET CE C 16.944 0.3 1 294 27 27 MET N N 123.544 0.3 1 295 28 28 GLU H H 8.230 0.020 1 296 28 28 GLU HA H 4.295 0.020 1 297 28 28 GLU HB2 H 2.048 0.020 2 298 28 28 GLU HB3 H 1.968 0.020 2 299 28 28 GLU HG2 H 2.402 0.020 1 300 28 28 GLU HG3 H 2.402 0.020 1 301 28 28 GLU CA C 56.281 0.3 1 302 28 28 GLU CB C 29.250 0.3 1 303 28 28 GLU CG C 33.684 0.3 1 304 28 28 GLU N N 121.565 0.3 1 305 29 29 LYS H H 8.250 0.020 1 306 29 29 LYS HA H 4.263 0.020 1 307 29 29 LYS HB2 H 1.790 0.020 2 308 29 29 LYS HB3 H 1.740 0.020 2 309 29 29 LYS HG2 H 1.416 0.020 2 310 29 29 LYS HG3 H 1.345 0.020 2 311 29 29 LYS HD2 H 1.649 0.020 1 312 29 29 LYS HD3 H 1.649 0.020 1 313 29 29 LYS HE2 H 2.969 0.020 1 314 29 29 LYS HE3 H 2.969 0.020 1 315 29 29 LYS CA C 56.696 0.3 1 316 29 29 LYS CB C 32.920 0.3 1 317 29 29 LYS CG C 24.909 0.3 1 318 29 29 LYS CD C 29.167 0.3 1 319 29 29 LYS CE C 42.205 0.3 1 320 29 29 LYS N N 122.411 0.3 1 321 30 30 ILE H H 8.133 0.020 1 322 30 30 ILE HA H 4.112 0.020 1 323 30 30 ILE HB H 1.816 0.020 1 324 30 30 ILE HG12 H 1.454 0.020 2 325 30 30 ILE HG13 H 1.162 0.020 2 326 30 30 ILE HG2 H 0.867 0.020 1 327 30 30 ILE HD1 H 0.823 0.020 1 328 30 30 ILE CA C 61.327 0.3 1 329 30 30 ILE CB C 38.775 0.3 1 330 30 30 ILE CG1 C 27.423 0.3 1 331 30 30 ILE CG2 C 17.461 0.3 1 332 30 30 ILE CD1 C 12.944 0.3 1 333 30 30 ILE N N 122.219 0.3 1 334 31 31 GLN H H 8.449 0.020 1 335 31 31 GLN HA H 4.309 0.020 1 336 31 31 GLN HB2 H 2.082 0.020 2 337 31 31 GLN HB3 H 1.982 0.020 2 338 31 31 GLN HG2 H 2.363 0.020 1 339 31 31 GLN HG3 H 2.363 0.020 1 340 31 31 GLN HE21 H 7.494 0.020 1 341 31 31 GLN HE22 H 6.843 0.020 1 342 31 31 GLN CA C 56.301 0.3 1 343 31 31 GLN CB C 29.473 0.3 1 344 31 31 GLN CG C 33.892 0.3 1 345 31 31 GLN N N 124.447 0.3 1 346 31 31 GLN NE2 N 112.322 0.3 1 347 32 32 GLY H H 8.413 0.020 1 348 32 32 GLY HA2 H 3.956 0.020 1 349 32 32 GLY HA3 H 3.956 0.020 1 350 32 32 GLY CA C 45.494 0.3 1 351 32 32 GLY N N 110.579 0.3 1 352 33 33 ARG H H 8.220 0.020 1 353 33 33 ARG HA H 4.365 0.020 1 354 33 33 ARG HB2 H 1.749 0.020 2 355 33 33 ARG HB3 H 1.876 0.020 2 356 33 33 ARG HG2 H 1.608 0.020 1 357 33 33 ARG HG3 H 1.608 0.020 1 358 33 33 ARG HD2 H 3.177 0.020 1 359 33 33 ARG HD3 H 3.177 0.020 1 360 33 33 ARG HE H 7.220 0.020 1 361 33 33 ARG CA C 56.137 0.3 1 362 33 33 ARG CB C 30.913 0.3 1 363 33 33 ARG CG C 27.347 0.3 1 364 33 33 ARG CD C 43.438 0.3 1 365 33 33 ARG N N 120.470 0.3 1 366 33 33 ARG NE N 84.755 0.3 1 367 34 34 GLY H H 8.488 0.020 1 368 34 34 GLY HA2 H 3.940 0.020 1 369 34 34 GLY HA3 H 3.940 0.020 1 370 34 34 GLY CA C 45.410 0.3 1 371 34 34 GLY N N 110.099 0.3 1 372 35 35 ASP H H 8.306 0.020 1 373 35 35 ASP HA H 4.652 0.020 1 374 35 35 ASP HB2 H 2.861 0.020 2 375 35 35 ASP HB3 H 2.758 0.020 2 376 35 35 ASP CA C 53.540 0.3 1 377 35 35 ASP CB C 38.924 0.3 1 378 35 35 ASP N N 119.297 0.3 1 379 36 36 ASP H H 8.417 0.020 1 380 36 36 ASP HA H 4.695 0.020 1 381 36 36 ASP HB2 H 2.859 0.020 2 382 36 36 ASP HB3 H 2.757 0.020 2 383 36 36 ASP CA C 53.656 0.3 1 384 36 36 ASP CB C 39.609 0.3 1 385 36 36 ASP N N 119.482 0.3 1 386 37 37 ASP H H 8.288 0.020 1 387 37 37 ASP HA H 4.649 0.020 1 388 37 37 ASP HB2 H 2.860 0.020 2 389 37 37 ASP HB3 H 2.774 0.020 2 390 37 37 ASP CA C 53.651 0.3 1 391 37 37 ASP CB C 38.840 0.3 1 392 37 37 ASP N N 119.184 0.3 1 393 38 38 ASP H H 8.288 0.020 1 394 38 38 ASP HA H 4.649 0.020 1 395 38 38 ASP HB2 H 2.860 0.020 2 396 38 38 ASP HB3 H 2.774 0.020 2 397 38 38 ASP CA C 53.651 0.3 1 398 38 38 ASP CB C 38.840 0.3 1 399 38 38 ASP N N 119.184 0.3 1 400 39 39 ASP H H 8.288 0.020 1 401 39 39 ASP HA H 4.649 0.020 1 402 39 39 ASP HB2 H 2.860 0.020 2 403 39 39 ASP HB3 H 2.774 0.020 2 404 39 39 ASP CA C 53.651 0.3 1 405 39 39 ASP CB C 38.840 0.3 1 406 39 39 ASP N N 119.184 0.3 1 407 40 40 ASP H H 8.288 0.020 1 408 40 40 ASP HA H 4.649 0.020 1 409 40 40 ASP HB2 H 2.860 0.020 2 410 40 40 ASP HB3 H 2.774 0.020 2 411 40 40 ASP CA C 53.651 0.3 1 412 40 40 ASP CB C 38.840 0.3 1 413 40 40 ASP N N 119.184 0.3 1 414 41 41 ASP H H 8.288 0.020 1 415 41 41 ASP HA H 4.649 0.020 1 416 41 41 ASP HB2 H 2.860 0.020 2 417 41 41 ASP HB3 H 2.774 0.020 2 418 41 41 ASP CA C 53.651 0.3 1 419 41 41 ASP CB C 38.840 0.3 1 420 41 41 ASP N N 119.184 0.3 1 421 42 42 ASP H H 8.267 0.020 1 422 42 42 ASP HA H 4.717 0.020 1 423 42 42 ASP HB2 H 2.869 0.020 2 424 42 42 ASP HB3 H 2.764 0.020 2 425 42 42 ASP CA C 53.631 0.3 1 426 42 42 ASP CB C 38.839 0.3 1 427 42 42 ASP N N 119.266 0.3 1 428 43 43 ASP H H 7.988 0.020 1 429 43 43 ASP HA H 4.547 0.020 1 430 43 43 ASP HB2 H 2.832 0.020 2 431 43 43 ASP HB3 H 2.795 0.020 2 432 43 43 ASP CB C 38.781 0.3 1 433 43 43 ASP N N 122.617 0.3 1 stop_ save_ save_Lunasinox_pH65 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $Lunasin_sample stop_ _Sample_conditions_label $pH65 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Lunasin _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 SER HA H 4.169 0.020 1 2 1 1 SER HB2 H 3.907 0.020 2 3 1 1 SER HB3 H 3.862 0.020 2 4 1 1 SER CA C 57.233 0.3 1 5 1 1 SER CB C 63.541 0.3 1 6 2 2 LYS H H 8.200 0.020 1 7 2 2 LYS HA H 4.205 0.020 1 8 2 2 LYS HB2 H 1.620 0.020 1 9 2 2 LYS HB3 H 1.620 0.020 1 10 2 2 LYS HG2 H 1.168 0.020 1 11 2 2 LYS HG3 H 1.168 0.020 1 12 2 2 LYS HD2 H 1.537 0.020 1 13 2 2 LYS HD3 H 1.537 0.020 1 14 2 2 LYS HE2 H 2.833 0.020 1 15 2 2 LYS HE3 H 2.833 0.020 1 16 2 2 LYS CA C 57.697 0.3 1 17 2 2 LYS CB C 32.672 0.3 1 18 2 2 LYS CG C 24.593 0.3 1 19 2 2 LYS CD C 29.171 0.3 1 20 2 2 LYS CE C 42.037 0.3 1 21 3 3 TRP H H 8.265 0.020 1 22 3 3 TRP HA H 4.598 0.020 1 23 3 3 TRP HB2 H 3.232 0.020 2 24 3 3 TRP HB3 H 3.204 0.020 2 25 3 3 TRP HD1 H 7.233 0.020 1 26 3 3 TRP HE1 H 10.198 0.020 1 27 3 3 TRP HE3 H 7.504 0.020 1 28 3 3 TRP HZ2 H 7.435 0.020 1 29 3 3 TRP HZ3 H 7.066 0.020 1 30 3 3 TRP HH2 H 7.163 0.020 1 31 3 3 TRP CA C 57.744 0.3 1 32 3 3 TRP CB C 29.358 0.3 1 33 3 3 TRP N N 120.707 0.3 1 34 3 3 TRP NE1 N 129.722 0.3 1 35 4 4 GLN H H 8.016 0.020 1 36 4 4 GLN HA H 4.039 0.020 1 37 4 4 GLN HB2 H 1.886 0.020 2 38 4 4 GLN HB3 H 1.813 0.020 2 39 4 4 GLN HG2 H 2.089 0.020 2 40 4 4 GLN HG3 H 2.008 0.020 2 41 4 4 GLN HE21 H 7.449 0.020 1 42 4 4 GLN HE22 H 6.828 0.020 1 43 4 4 GLN CA C 56.776 0.3 1 44 4 4 GLN CB C 29.176 0.3 1 45 4 4 GLN CG C 33.670 0.3 1 46 4 4 GLN N N 120.691 0.3 1 47 4 4 GLN NE2 N 112.609 0.3 1 48 5 5 HIS H H 8.171 0.020 1 49 5 5 HIS HA H 4.563 0.020 1 50 5 5 HIS HB2 H 3.212 0.020 2 51 5 5 HIS HB3 H 3.128 0.020 2 52 5 5 HIS HD2 H 7.129 0.020 1 53 5 5 HIS HE1 H 8.231 0.020 1 54 5 5 HIS CA C 56.292 0.3 1 55 5 5 HIS CB C 29.414 0.3 1 56 5 5 HIS N N 118.804 0.3 1 57 6 6 GLN H H 8.325 0.020 1 58 6 6 GLN HA H 4.235 0.020 1 59 6 6 GLN HB2 H 2.070 0.020 2 60 6 6 GLN HB3 H 1.991 0.020 2 61 6 6 GLN HG2 H 2.331 0.020 1 62 6 6 GLN HG3 H 2.331 0.020 1 63 6 6 GLN HE21 H 7.503 0.020 1 64 6 6 GLN HE22 H 6.851 0.020 1 65 6 6 GLN CA C 56.804 0.3 1 66 6 6 GLN CB C 29.214 0.3 1 67 6 6 GLN CG C 33.764 0.3 1 68 6 6 GLN N N 120.927 0.3 1 69 6 6 GLN NE2 N 112.306 0.3 1 70 7 7 GLN H H 8.432 0.020 1 71 7 7 GLN HA H 4.189 0.020 1 72 7 7 GLN HB2 H 2.063 0.020 2 73 7 7 GLN HB3 H 1.937 0.020 2 74 7 7 GLN HG2 H 2.247 0.020 1 75 7 7 GLN HG3 H 2.247 0.020 1 76 7 7 GLN HE21 H 7.397 0.020 1 77 7 7 GLN HE22 H 6.835 0.020 1 78 7 7 GLN CA C 56.797 0.3 1 79 7 7 GLN CB C 29.349 0.3 1 80 7 7 GLN CG C 33.817 0.3 1 81 7 7 GLN N N 120.663 0.3 1 82 7 7 GLN NE2 N 112.349 0.3 1 83 8 8 ASP H H 8.340 0.020 1 84 8 8 ASP HA H 4.533 0.020 1 85 8 8 ASP HB2 H 2.684 0.020 1 86 8 8 ASP HB3 H 2.684 0.020 1 87 8 8 ASP CA C 55.278 0.3 1 88 8 8 ASP CB C 41.373 0.3 1 89 8 8 ASP N N 121.003 0.3 1 90 9 9 SER H H 8.231 0.020 1 91 9 9 SER HA H 4.299 0.020 1 92 9 9 SER HB2 H 3.917 0.020 2 93 9 9 SER HB3 H 3.856 0.020 2 94 9 9 SER CA C 59.749 0.3 1 95 9 9 SER CB C 63.621 0.3 1 96 9 9 SER N N 115.862 0.3 1 97 10 10 CYS H H 8.373 0.020 1 98 10 10 CYS HA H 4.582 0.020 1 99 10 10 CYS HB2 H 3.209 0.020 2 100 10 10 CYS HB3 H 3.093 0.020 2 101 10 10 CYS CB C 40.659 0.3 1 102 10 10 CYS N N 120.053 0.3 1 103 11 11 ARG H H 8.145 0.020 1 104 11 11 ARG HA H 4.229 0.020 1 105 11 11 ARG HB2 H 1.791 0.020 2 106 11 11 ARG HB3 H 1.861 0.020 2 107 11 11 ARG HG2 H 1.619 0.020 1 108 11 11 ARG HG3 H 1.619 0.020 1 109 11 11 ARG HD2 H 3.149 0.020 1 110 11 11 ARG HD3 H 3.149 0.020 1 111 11 11 ARG HE H 7.287 0.020 1 112 11 11 ARG CA C 56.693 0.3 1 113 11 11 ARG CB C 30.643 0.3 1 114 11 11 ARG CG C 27.096 0.3 1 115 11 11 ARG CD C 43.390 0.3 1 116 11 11 ARG N N 121.305 0.3 1 117 11 11 ARG NE N 84.587 0.3 1 118 12 12 LYS H H 8.069 0.020 1 119 12 12 LYS HA H 4.216 0.020 1 120 12 12 LYS HB2 H 1.823 0.020 2 121 12 12 LYS HB3 H 1.759 0.020 2 122 12 12 LYS HG2 H 1.441 0.020 2 123 12 12 LYS HG3 H 1.369 0.020 2 124 12 12 LYS HD2 H 1.646 0.020 1 125 12 12 LYS HD3 H 1.646 0.020 1 126 12 12 LYS HE2 H 2.947 0.020 1 127 12 12 LYS HE3 H 2.947 0.020 1 128 12 12 LYS CA C 56.957 0.3 1 129 12 12 LYS CB C 32.835 0.3 1 130 12 12 LYS CG C 25.105 0.3 1 131 12 12 LYS CD C 29.196 0.3 1 132 12 12 LYS CE C 42.108 0.3 1 133 12 12 LYS N N 120.496 0.3 1 134 13 13 GLN H H 8.168 0.020 1 135 13 13 GLN HA H 4.303 0.020 1 136 13 13 GLN HB2 H 2.099 0.020 2 137 13 13 GLN HB3 H 1.994 0.020 2 138 13 13 GLN HG2 H 2.348 0.020 1 139 13 13 GLN HG3 H 2.348 0.020 1 140 13 13 GLN HE21 H 7.493 0.020 1 141 13 13 GLN HE22 H 6.851 0.020 1 142 13 13 GLN CA C 56.168 0.3 1 143 13 13 GLN CB C 29.307 0.3 1 144 13 13 GLN CG C 33.857 0.3 1 145 13 13 GLN N N 120.219 0.3 1 146 13 13 GLN NE2 N 112.307 0.3 1 147 14 14 LEU H H 8.181 0.020 1 148 14 14 LEU HA H 4.331 0.020 1 149 14 14 LEU HB2 H 1.633 0.020 2 150 14 14 LEU HB3 H 1.568 0.020 2 151 14 14 LEU HG H 1.585 0.020 1 152 14 14 LEU HD1 H 0.905 0.020 2 153 14 14 LEU HD2 H 0.851 0.020 2 154 14 14 LEU CA C 55.377 0.3 1 155 14 14 LEU CB C 42.480 0.3 1 156 14 14 LEU CG C 26.997 0.3 1 157 14 14 LEU CD1 C 25.146 0.3 1 158 14 14 LEU CD2 C 23.461 0.3 1 159 14 14 LEU N N 122.648 0.3 1 160 15 15 GLN H H 8.279 0.020 1 161 15 15 GLN HA H 4.310 0.020 1 162 15 15 GLN HB2 H 2.110 0.020 2 163 15 15 GLN HB3 H 1.988 0.020 2 164 15 15 GLN HG2 H 2.349 0.020 1 165 15 15 GLN HG3 H 2.349 0.020 1 166 15 15 GLN HE21 H 7.502 0.020 1 167 15 15 GLN HE22 H 6.847 0.020 1 168 15 15 GLN CA C 56.115 0.3 1 169 15 15 GLN CB C 29.362 0.3 1 170 15 15 GLN CG C 33.898 0.3 1 171 15 15 GLN N N 119.978 0.3 1 172 15 15 GLN NE2 N 112.165 0.3 1 173 16 16 GLY H H 8.366 0.020 1 174 16 16 GLY HA2 H 3.878 0.020 2 175 16 16 GLY HA3 H 4.037 0.020 2 176 16 16 GLY CA C 45.361 0.3 1 177 16 16 GLY N N 110.066 0.3 1 178 17 17 VAL H H 7.961 0.020 1 179 17 17 VAL HA H 4.132 0.020 1 180 17 17 VAL HB H 2.084 0.020 1 181 17 17 VAL HG1 H 0.897 0.020 2 182 17 17 VAL HG2 H 0.875 0.020 2 183 17 17 VAL CA C 62.337 0.3 1 184 17 17 VAL CB C 32.779 0.3 1 185 17 17 VAL CG1 C 21.136 0.3 1 186 17 17 VAL CG2 C 20.252 0.3 1 187 17 17 VAL N N 118.277 0.3 1 188 18 18 ASN H H 8.427 0.020 1 189 18 18 ASN HA H 4.688 0.020 1 190 18 18 ASN HB2 H 2.722 0.020 2 191 18 18 ASN HB3 H 2.832 0.020 2 192 18 18 ASN HD21 H 7.589 0.020 1 193 18 18 ASN HD22 H 6.916 0.020 1 194 18 18 ASN CA C 54.319 0.3 1 195 18 18 ASN CB C 38.879 0.3 1 196 18 18 ASN N N 121.139 0.3 1 197 18 18 ASN ND2 N 113.118 0.3 1 198 19 19 LEU H H 8.292 0.020 1 199 19 19 LEU HA H 4.358 0.020 1 200 19 19 LEU HB2 H 1.635 0.020 2 201 19 19 LEU HB3 H 1.556 0.020 2 202 19 19 LEU HG H 1.571 0.020 1 203 19 19 LEU HD1 H 0.861 0.020 2 204 19 19 LEU HD2 H 0.809 0.020 2 205 19 19 LEU CA C 55.333 0.3 1 206 19 19 LEU CB C 42.460 0.3 1 207 19 19 LEU CG C 26.967 0.3 1 208 19 19 LEU CD1 C 25.214 0.3 1 209 19 19 LEU CD2 C 23.385 0.3 1 210 19 19 LEU N N 122.514 0.3 1 211 20 20 THR H H 8.174 0.020 1 212 20 20 THR HA H 4.533 0.020 1 213 20 20 THR HB H 4.184 0.020 1 214 20 20 THR HG2 H 1.219 0.020 1 215 20 20 THR CA C 60.629 0.3 1 216 20 20 THR CB C 69.547 0.3 1 217 20 20 THR CG2 C 21.633 0.3 1 218 20 20 THR N N 116.787 0.3 1 219 21 21 PRO HA H 4.390 0.020 1 220 21 21 PRO HB2 H 2.284 0.020 2 221 21 21 PRO HB3 H 1.865 0.020 2 222 21 21 PRO HG2 H 1.949 0.020 2 223 21 21 PRO HG3 H 2.023 0.020 2 224 21 21 PRO HD2 H 3.651 0.020 2 225 21 21 PRO HD3 H 3.797 0.020 2 226 21 21 PRO CA C 63.673 0.3 1 227 21 21 PRO CB C 32.101 0.3 1 228 21 21 PRO CG C 27.646 0.3 1 229 21 21 PRO CD C 50.994 0.3 1 230 22 22 CYS H H 8.434 0.020 1 231 22 22 CYS HA H 4.563 0.020 1 232 22 22 CYS HB2 H 3.152 0.020 2 233 22 22 CYS HB3 H 3.023 0.020 2 234 22 22 CYS CB C 41.054 0.3 1 235 22 22 CYS N N 119.217 0.3 1 236 23 23 GLU H H 8.494 0.020 1 237 23 23 GLU HA H 4.218 0.020 1 238 23 23 GLU HB2 H 1.998 0.020 2 239 23 23 GLU HB3 H 1.915 0.020 2 240 23 23 GLU HG2 H 2.250 0.020 1 241 23 23 GLU HG3 H 2.250 0.020 1 242 23 23 GLU CA C 57.011 0.3 1 243 23 23 GLU CB C 30.367 0.3 1 244 23 23 GLU CG C 36.359 0.3 1 245 23 23 GLU N N 123.517 0.3 1 246 24 24 LYS H H 8.288 0.020 1 247 24 24 LYS HA H 4.156 0.020 1 248 24 24 LYS HB2 H 1.698 0.020 2 249 24 24 LYS HB3 H 1.674 0.020 2 250 24 24 LYS HG2 H 1.346 0.020 2 251 24 24 LYS HG3 H 1.291 0.020 2 252 24 24 LYS HD2 H 1.599 0.020 1 253 24 24 LYS HD3 H 1.599 0.020 1 254 24 24 LYS HE2 H 2.911 0.020 1 255 24 24 LYS HE3 H 2.911 0.020 1 256 24 24 LYS CA C 57.050 0.3 1 257 24 24 LYS CB C 33.107 0.3 1 258 24 24 LYS CG C 24.817 0.3 1 259 24 24 LYS CD C 29.171 0.3 1 260 24 24 LYS CE C 42.082 0.3 1 261 24 24 LYS N N 122.217 0.3 1 262 25 25 HIS H H 8.433 0.020 1 263 25 25 HIS HA H 4.602 0.020 1 264 25 25 HIS HB2 H 3.132 0.020 2 265 25 25 HIS HB3 H 3.088 0.020 2 266 25 25 HIS HD2 H 7.081 0.020 1 267 25 25 HIS HE1 H 8.211 0.020 1 268 25 25 HIS CA C 56.060 0.3 1 269 25 25 HIS CB C 29.455 0.3 1 270 25 25 HIS N N 119.711 0.3 1 271 26 26 ILE H H 7.991 0.020 1 272 26 26 ILE HA H 4.024 0.020 1 273 26 26 ILE HB H 1.826 0.020 1 274 26 26 ILE HG12 H 1.398 0.020 2 275 26 26 ILE HG13 H 1.106 0.020 2 276 26 26 ILE HG2 H 0.854 0.020 1 277 26 26 ILE HD1 H 0.806 0.020 1 278 26 26 ILE CA C 61.729 0.3 1 279 26 26 ILE CB C 38.449 0.3 1 280 26 26 ILE CG1 C 27.511 0.3 1 281 26 26 ILE CG2 C 17.552 0.3 1 282 26 26 ILE CD1 C 12.869 0.3 1 283 26 26 ILE N N 122.040 0.3 1 284 27 27 MET H H 8.320 0.020 1 285 27 27 MET HA H 4.400 0.020 1 286 27 27 MET HB2 H 2.049 0.020 2 287 27 27 MET HB3 H 1.978 0.020 2 288 27 27 MET HG2 H 2.568 0.020 2 289 27 27 MET HG3 H 2.484 0.020 2 290 27 27 MET HE H 2.060 0.020 1 291 27 27 MET CA C 55.830 0.3 1 292 27 27 MET CB C 32.747 0.3 1 293 27 27 MET CG C 32.068 0.3 1 294 27 27 MET CE C 16.969 0.3 1 295 27 27 MET N N 123.201 0.3 1 296 28 28 GLU H H 8.282 0.020 1 297 28 28 GLU HA H 4.198 0.020 1 298 28 28 GLU HB2 H 1.996 0.020 2 299 28 28 GLU HB3 H 1.932 0.020 2 300 28 28 GLU HG2 H 2.239 0.020 1 301 28 28 GLU HG3 H 2.239 0.020 1 302 28 28 GLU CA C 56.910 0.3 1 303 28 28 GLU CB C 30.513 0.3 1 304 28 28 GLU CG C 36.366 0.3 1 305 28 28 GLU N N 121.476 0.3 1 306 29 29 LYS H H 8.161 0.020 1 307 29 29 LYS HA H 4.249 0.020 1 308 29 29 LYS HB2 H 1.766 0.020 2 309 29 29 LYS HB3 H 1.740 0.020 2 310 29 29 LYS HG2 H 1.372 0.020 2 311 29 29 LYS HG3 H 1.318 0.020 2 312 29 29 LYS HD2 H 1.711 0.020 1 313 29 29 LYS HD3 H 1.711 0.020 1 314 29 29 LYS HE2 H 2.921 0.020 1 315 29 29 LYS HE3 H 2.921 0.020 1 316 29 29 LYS CA C 56.597 0.3 1 317 29 29 LYS CB C 32.900 0.3 1 318 29 29 LYS CG C 24.873 0.3 1 319 29 29 LYS CD C 29.181 0.3 1 320 29 29 LYS CE C 42.151 0.3 1 321 29 29 LYS N N 122.186 0.3 1 322 30 30 ILE H H 8.180 0.020 1 323 30 30 ILE HA H 4.086 0.020 1 324 30 30 ILE HB H 1.817 0.020 1 325 30 30 ILE HG12 H 1.449 0.020 2 326 30 30 ILE HG13 H 1.153 0.020 2 327 30 30 ILE HG2 H 0.859 0.020 1 328 30 30 ILE HD1 H 0.810 0.020 1 329 30 30 ILE CA C 61.439 0.3 1 330 30 30 ILE CB C 38.685 0.3 1 331 30 30 ILE CG1 C 27.457 0.3 1 332 30 30 ILE CG2 C 17.502 0.3 1 333 30 30 ILE CD1 C 12.869 0.3 1 334 30 30 ILE N N 122.483 0.3 1 335 31 31 GLN H H 8.417 0.020 1 336 31 31 GLN HA H 4.256 0.020 1 337 31 31 GLN HB2 H 2.072 0.020 2 338 31 31 GLN HB3 H 1.988 0.020 2 339 31 31 GLN HG2 H 2.360 0.020 1 340 31 31 GLN HG3 H 2.360 0.020 1 341 31 31 GLN HE21 H 7.526 0.020 1 342 31 31 GLN HE22 H 6.851 0.020 1 343 31 31 GLN CA C 56.394 0.3 1 344 31 31 GLN CB C 29.252 0.3 1 345 31 31 GLN CG C 33.817 0.3 1 346 31 31 GLN N N 124.050 0.3 1 347 31 31 GLN NE2 N 112.339 0.3 1 348 32 32 GLY H H 8.471 0.020 1 349 32 32 GLY HA2 H 3.921 0.020 2 350 32 32 GLY HA3 H 3.973 0.020 2 351 32 32 GLY CA C 45.389 0.3 1 352 32 32 GLY N N 110.685 0.3 1 353 33 33 ARG H H 8.193 0.020 1 354 33 33 ARG HA H 4.366 0.020 1 355 33 33 ARG HB2 H 1.730 0.020 2 356 33 33 ARG HB3 H 1.876 0.020 2 357 33 33 ARG HG2 H 1.595 0.020 1 358 33 33 ARG HG3 H 1.595 0.020 1 359 33 33 ARG HD2 H 3.141 0.020 1 360 33 33 ARG HD3 H 3.141 0.020 1 361 33 33 ARG HE H 7.338 0.020 1 362 33 33 ARG CA C 56.076 0.3 1 363 33 33 ARG CB C 31.059 0.3 1 364 33 33 ARG CG C 27.032 0.3 1 365 33 33 ARG CD C 43.388 0.3 1 366 33 33 ARG N N 120.559 0.3 1 367 33 33 ARG NE N 84.794 0.3 1 368 34 34 GLY H H 8.610 0.020 1 369 34 34 GLY HA2 H 3.922 0.020 2 370 34 34 GLY HA3 H 3.999 0.020 2 371 34 34 GLY CA C 45.325 0.3 1 372 34 34 GLY N N 110.653 0.3 1 373 35 35 ASP H H 8.326 0.020 1 374 35 35 ASP HA H 4.595 0.020 1 375 35 35 ASP HB2 H 2.699 0.020 2 376 35 35 ASP HB3 H 2.576 0.020 2 377 35 35 ASP CA C 54.359 0.3 1 378 35 35 ASP CB C 41.278 0.3 1 379 35 35 ASP N N 120.548 0.3 1 380 36 36 ASP H H 8.324 0.020 1 381 36 36 ASP HA H 4.587 0.020 1 382 36 36 ASP HB2 H 2.695 0.020 2 383 36 36 ASP HB3 H 2.580 0.020 2 384 36 36 ASP CA C 54.444 0.3 1 385 36 36 ASP CB C 41.320 0.3 1 386 36 36 ASP N N 119.453 0.3 1 387 37 37 ASP H H 8.269 0.020 1 388 37 37 ASP HA H 4.599 0.020 1 389 37 37 ASP HB2 H 2.687 0.020 2 390 37 37 ASP HB3 H 2.583 0.020 2 391 37 37 ASP CA C 54.373 0.3 1 392 37 37 ASP CB C 41.421 0.3 1 393 37 37 ASP N N 120.736 0.3 1 394 38 38 ASP H H 8.159 0.020 1 395 38 38 ASP HA H 4.594 0.020 1 396 38 38 ASP HB2 H 2.698 0.020 2 397 38 38 ASP HB3 H 2.581 0.020 2 398 38 38 ASP CA C 54.373 0.3 1 399 38 38 ASP CB C 41.421 0.3 1 400 38 38 ASP N N 120.327 0.3 1 401 39 39 ASP H H 8.310 0.020 1 402 39 39 ASP HA H 4.602 0.020 1 403 39 39 ASP HB2 H 2.685 0.020 2 404 39 39 ASP HB3 H 2.592 0.020 2 405 39 39 ASP CA C 54.373 0.3 1 406 39 39 ASP CB C 41.421 0.3 1 407 39 39 ASP N N 120.897 0.3 1 408 40 40 ASP H H 8.310 0.020 1 409 40 40 ASP HA H 4.602 0.020 1 410 40 40 ASP HB2 H 2.685 0.020 2 411 40 40 ASP HB3 H 2.592 0.020 2 412 40 40 ASP CA C 54.373 0.3 1 413 40 40 ASP CB C 41.421 0.3 1 414 40 40 ASP N N 120.897 0.3 1 415 41 41 ASP H H 8.310 0.020 1 416 41 41 ASP HA H 4.602 0.020 1 417 41 41 ASP HB2 H 2.685 0.020 2 418 41 41 ASP HB3 H 2.592 0.020 2 419 41 41 ASP CA C 54.373 0.3 1 420 41 41 ASP CB C 41.421 0.3 1 421 41 41 ASP N N 120.897 0.3 1 422 42 42 ASP H H 8.319 0.020 1 423 42 42 ASP HA H 4.636 0.020 1 424 42 42 ASP HB2 H 2.714 0.020 2 425 42 42 ASP HB3 H 2.551 0.020 2 426 42 42 ASP CA C 54.371 0.3 1 427 42 42 ASP CB C 41.421 0.3 1 428 42 42 ASP N N 121.156 0.3 1 429 43 43 ASP H H 7.970 0.020 1 430 43 43 ASP HA H 4.357 0.020 1 431 43 43 ASP HB2 H 2.637 0.020 2 432 43 43 ASP HB3 H 2.556 0.020 2 433 43 43 ASP CA C 55.954 0.3 1 434 43 43 ASP CB C 42.200 0.3 1 435 43 43 ASP N N 125.801 0.3 1 stop_ save_