data_26824 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lunasin assignment (reduced form) ; _BMRB_accession_number 26824 _BMRB_flat_file_name bmr26824.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" 249 "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)' 26825 'Lunasin monomer (oxidized 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_Lunasinred_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 4.138 0.020 1 2 1 1 SER HB2 H 3.907 0.020 2 3 1 1 SER HB3 H 3.864 0.020 2 4 1 1 SER CA C 57.309 0.3 1 5 1 1 SER CB C 63.259 0.3 1 6 2 2 LYS H H 8.713 0.020 1 7 2 2 LYS HA H 4.231 0.020 1 8 2 2 LYS HB2 H 1.608 0.020 1 9 2 2 LYS HB3 H 1.608 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 1.543 0.020 1 13 2 2 LYS HD3 H 1.543 0.020 1 14 2 2 LYS HE2 H 2.838 0.020 1 15 2 2 LYS HE3 H 2.838 0.020 1 16 2 2 LYS CA C 57.238 0.3 1 17 2 2 LYS CB C 32.895 0.3 1 18 2 2 LYS CG C 24.542 0.3 1 19 2 2 LYS CD C 29.207 0.3 1 20 2 2 LYS CE C 42.077 0.3 1 21 2 2 LYS N N 122.007 0.3 1 22 3 3 TRP H H 8.078 0.020 1 23 3 3 TRP HA H 4.649 0.020 1 24 3 3 TRP HB2 H 3.253 0.020 2 25 3 3 TRP HB3 H 3.186 0.020 2 26 3 3 TRP HD1 H 7.227 0.020 1 27 3 3 TRP HE1 H 10.152 0.020 1 28 3 3 TRP HE3 H 7.573 0.020 1 29 3 3 TRP HZ2 H 7.463 0.020 1 30 3 3 TRP HZ3 H 7.110 0.020 1 31 3 3 TRP HH2 H 7.191 0.020 1 32 3 3 TRP CA C 57.278 0.3 1 33 3 3 TRP CB C 29.505 0.3 1 34 3 3 TRP N N 121.246 0.3 1 35 3 3 TRP NE1 N 129.529 0.3 1 36 4 4 GLN H H 8.034 0.020 1 37 4 4 GLN HA H 4.177 0.020 1 38 4 4 GLN HB2 H 1.912 0.020 2 39 4 4 GLN HB3 H 1.812 0.020 2 40 4 4 GLN HG2 H 2.166 0.020 2 41 4 4 GLN HG3 H 2.096 0.020 2 42 4 4 GLN HE21 H 7.438 0.020 1 43 4 4 GLN HE22 H 6.829 0.020 1 44 4 4 GLN CA C 56.016 0.3 1 45 4 4 GLN CB C 29.723 0.3 1 46 4 4 GLN CG C 33.753 0.3 1 47 4 4 GLN N N 121.801 0.3 1 48 4 4 GLN NE2 N 112.453 0.3 1 49 5 5 HIS H H 8.345 0.020 1 50 5 5 HIS HA H 4.547 0.020 1 51 5 5 HIS HB2 H 3.214 0.020 2 52 5 5 HIS HB3 H 3.097 0.020 2 53 5 5 HIS HD2 H 7.233 0.020 1 54 5 5 HIS HE1 H 8.563 0.020 1 55 5 5 HIS CA C 55.551 0.3 1 56 5 5 HIS CB C 28.891 0.3 1 57 5 5 HIS N N 119.217 0.3 1 58 6 6 GLN H H 8.460 0.020 1 59 6 6 GLN HA H 4.268 0.020 1 60 6 6 GLN HB2 H 2.056 0.020 2 61 6 6 GLN HB3 H 1.966 0.020 2 62 6 6 GLN HG2 H 2.318 0.020 1 63 6 6 GLN HG3 H 2.318 0.020 1 64 6 6 GLN HE21 H 6.848 0.020 1 65 6 6 GLN HE22 H 7.510 0.020 1 66 6 6 GLN CA C 56.397 0.3 1 67 6 6 GLN CB C 29.380 0.3 1 68 6 6 GLN CG C 33.774 0.3 1 69 6 6 GLN N N 122.024 0.3 1 70 6 6 GLN NE2 N 112.384 0.3 1 71 7 7 GLN H H 8.539 0.020 1 72 7 7 GLN HA H 4.285 0.020 1 73 7 7 GLN HB2 H 2.057 0.020 2 74 7 7 GLN HB3 H 1.957 0.020 2 75 7 7 GLN HG2 H 2.314 0.020 1 76 7 7 GLN HG3 H 2.314 0.020 1 77 7 7 GLN HE21 H 7.473 0.020 1 78 7 7 GLN HE22 H 6.837 0.020 1 79 7 7 GLN CA C 56.273 0.3 1 80 7 7 GLN CB C 29.446 0.3 1 81 7 7 GLN CG C 33.837 0.3 1 82 7 7 GLN N N 121.791 0.3 1 83 7 7 GLN NE2 N 112.472 0.3 1 84 8 8 ASP H H 8.466 0.020 1 85 8 8 ASP HA H 4.635 0.020 1 86 8 8 ASP HB2 H 2.801 0.020 2 87 8 8 ASP HB3 H 2.731 0.020 2 88 8 8 ASP CA C 53.478 0.3 1 89 8 8 ASP CB C 39.194 0.3 1 90 8 8 ASP N N 121.280 0.3 1 91 9 9 SER H H 8.307 0.020 1 92 9 9 SER HA H 4.389 0.020 1 93 9 9 SER HB2 H 3.905 0.020 2 94 9 9 SER HB3 H 3.841 0.020 2 95 9 9 SER CA C 58.880 0.3 1 96 9 9 SER CB C 63.749 0.3 1 97 9 9 SER N N 116.371 0.3 1 98 10 10 CYS H H 8.298 0.020 1 99 10 10 CYS HA H 4.470 0.020 1 100 10 10 CYS HB2 H 2.936 0.020 1 101 10 10 CYS HB3 H 2.936 0.020 1 102 10 10 CYS CA C 58.931 0.3 1 103 10 10 CYS CB C 27.828 0.3 1 104 10 10 CYS N N 120.682 0.3 1 105 11 11 ARG H H 8.270 0.020 1 106 11 11 ARG HA H 4.286 0.020 1 107 11 11 ARG HB2 H 1.753 0.020 2 108 11 11 ARG HB3 H 1.830 0.020 2 109 11 11 ARG HG2 H 1.604 0.020 1 110 11 11 ARG HG3 H 1.604 0.020 1 111 11 11 ARG HD2 H 3.168 0.020 1 112 11 11 ARG HD3 H 3.168 0.020 1 113 11 11 ARG HE H 7.184 0.020 1 114 11 11 ARG CA C 56.340 0.3 1 115 11 11 ARG CB C 30.687 0.3 1 116 11 11 ARG CG C 27.321 0.3 1 117 11 11 ARG CD C 43.449 0.3 1 118 11 11 ARG N N 123.185 0.3 1 119 11 11 ARG NE N 84.661 0.3 1 120 12 12 LYS H H 8.273 0.020 1 121 12 12 LYS HA H 4.252 0.020 1 122 12 12 LYS HB2 H 1.789 0.020 2 123 12 12 LYS HB3 H 1.724 0.020 2 124 12 12 LYS HG2 H 1.404 0.020 1 125 12 12 LYS HG3 H 1.404 0.020 1 126 12 12 LYS HD2 H 1.620 0.020 1 127 12 12 LYS HD3 H 1.620 0.020 1 128 12 12 LYS HE2 H 2.952 0.020 1 129 12 12 LYS HE3 H 2.952 0.020 1 130 12 12 LYS CA C 56.680 0.3 1 131 12 12 LYS CB C 33.147 0.3 1 132 12 12 LYS CG C 24.925 0.3 1 133 12 12 LYS CE C 42.151 0.3 1 134 12 12 LYS N N 122.691 0.3 1 135 13 13 GLN H H 8.381 0.020 1 136 13 13 GLN HA H 4.301 0.020 1 137 13 13 GLN HB2 H 2.066 0.020 2 138 13 13 GLN HB3 H 1.968 0.020 2 139 13 13 GLN HG2 H 2.339 0.020 1 140 13 13 GLN HG3 H 2.339 0.020 1 141 13 13 GLN HE21 H 6.848 0.020 1 142 13 13 GLN HE22 H 7.510 0.020 1 143 13 13 GLN CA C 56.122 0.3 1 144 13 13 GLN CB C 29.575 0.3 1 145 13 13 GLN CG C 33.883 0.3 1 146 13 13 GLN N N 121.726 0.3 1 147 13 13 GLN NE2 N 112.384 0.3 1 148 14 14 LEU H H 8.300 0.020 1 149 14 14 LEU HA H 4.324 0.020 1 150 14 14 LEU HB2 H 1.628 0.020 2 151 14 14 LEU HB3 H 1.550 0.020 2 152 14 14 LEU HG H 1.590 0.020 1 153 14 14 LEU HD1 H 0.879 0.020 2 154 14 14 LEU HD2 H 0.841 0.020 2 155 14 14 LEU CA C 55.276 0.3 1 156 14 14 LEU CB C 42.449 0.3 1 157 14 14 LEU CG C 26.978 0.3 1 158 14 14 LEU CD1 C 25.099 0.3 1 159 14 14 LEU CD2 C 23.496 0.3 1 160 14 14 LEU N N 123.811 0.3 1 161 15 15 GLN H H 8.348 0.020 1 162 15 15 GLN HA H 4.328 0.020 1 163 15 15 GLN HB2 H 2.084 0.020 2 164 15 15 GLN HB3 H 1.984 0.020 2 165 15 15 GLN HG2 H 2.354 0.020 1 166 15 15 GLN HG3 H 2.354 0.020 1 167 15 15 GLN HE21 H 6.848 0.020 1 168 15 15 GLN HE22 H 7.510 0.020 1 169 15 15 GLN CA C 56.049 0.3 1 170 15 15 GLN CB C 29.359 0.3 1 171 15 15 GLN CG C 33.849 0.3 1 172 15 15 GLN N N 121.002 0.3 1 173 15 15 GLN NE2 N 112.384 0.3 1 174 16 16 GLY H H 8.432 0.020 1 175 16 16 GLY HA2 H 3.933 0.020 1 176 16 16 GLY HA3 H 3.933 0.020 1 177 16 16 GLY CA C 45.393 0.3 1 178 16 16 GLY N N 110.386 0.3 1 179 17 17 VAL H H 7.925 0.020 1 180 17 17 VAL HA H 4.098 0.020 1 181 17 17 VAL HB H 2.045 0.020 1 182 17 17 VAL HG1 H 0.884 0.020 1 183 17 17 VAL HG2 H 0.884 0.020 1 184 17 17 VAL CA C 62.282 0.3 1 185 17 17 VAL CB C 32.941 0.3 1 186 17 17 VAL CG1 C 21.173 0.3 1 187 17 17 VAL CG2 C 20.379 0.3 1 188 17 17 VAL N N 118.853 0.3 1 189 18 18 ASN H H 8.538 0.020 1 190 18 18 ASN HA H 4.702 0.020 1 191 18 18 ASN HB2 H 2.701 0.020 2 192 18 18 ASN HB3 H 2.815 0.020 2 193 18 18 ASN HD21 H 7.570 0.020 1 194 18 18 ASN HD22 H 6.888 0.020 1 195 18 18 ASN CA C 53.558 0.3 1 196 18 18 ASN CB C 39.900 0.3 1 197 18 18 ASN N N 122.275 0.3 1 198 18 18 ASN ND2 N 112.927 0.3 1 199 19 19 LEU H H 8.269 0.020 1 200 19 19 LEU HA H 4.396 0.020 1 201 19 19 LEU HB2 H 1.624 0.020 2 202 19 19 LEU HB3 H 1.539 0.020 2 203 19 19 LEU HG H 1.567 0.020 1 204 19 19 LEU HD1 H 0.874 0.020 2 205 19 19 LEU HD2 H 0.808 0.020 2 206 19 19 LEU CA C 55.060 0.3 1 207 19 19 LEU CB C 42.633 0.3 1 208 19 19 LEU CG C 27.024 0.3 1 209 19 19 LEU CD1 C 25.274 0.3 1 210 19 19 LEU CD2 C 23.310 0.3 1 211 19 19 LEU N N 123.217 0.3 1 212 20 20 THR H H 8.151 0.020 1 213 20 20 THR HA H 4.559 0.020 1 214 20 20 THR HB H 4.250 0.020 1 215 20 20 THR HG2 H 1.227 0.020 1 216 20 20 THR CA C 60.106 0.3 1 217 20 20 THR CB C 69.438 0.3 1 218 20 20 THR CG2 C 21.596 0.3 1 219 20 20 THR N N 116.699 0.3 1 220 21 21 PRO HA H 4.348 0.020 1 221 21 21 PRO HB2 H 2.297 0.020 2 222 21 21 PRO HB3 H 1.922 0.020 2 223 21 21 PRO HG2 H 2.064 0.020 2 224 21 21 PRO HG3 H 1.979 0.020 2 225 21 21 PRO HD2 H 3.717 0.020 2 226 21 21 PRO HD3 H 3.826 0.020 2 227 21 21 PRO CA C 64.021 0.3 1 228 21 21 PRO CB C 32.094 0.3 1 229 21 21 PRO CG C 27.607 0.3 1 230 21 21 PRO CD C 50.970 0.3 1 231 22 22 CYS H H 8.405 0.020 1 232 22 22 CYS HA H 4.398 0.020 1 233 22 22 CYS HB2 H 2.913 0.020 1 234 22 22 CYS HB3 H 2.913 0.020 1 235 22 22 CYS CA C 59.234 0.3 1 236 22 22 CYS CB C 27.739 0.3 1 237 22 22 CYS N N 118.645 0.3 1 238 23 23 GLU H H 8.274 0.020 1 239 23 23 GLU HA H 4.273 0.020 1 240 23 23 GLU HB2 H 2.046 0.020 2 241 23 23 GLU HB3 H 2.004 0.020 2 242 23 23 GLU HG2 H 2.400 0.020 1 243 23 23 GLU HG3 H 2.400 0.020 1 244 23 23 GLU CA C 56.662 0.3 1 245 23 23 GLU CB C 29.398 0.3 1 246 23 23 GLU CG C 33.713 0.3 1 247 23 23 GLU N N 122.817 0.3 1 248 24 24 LYS H H 8.294 0.020 1 249 24 24 LYS HA H 4.170 0.020 1 250 24 24 LYS HB2 H 1.739 0.020 2 251 24 24 LYS HB3 H 1.701 0.020 2 252 24 24 LYS HG2 H 1.403 0.020 2 253 24 24 LYS HG3 H 1.320 0.020 2 254 24 24 LYS HD2 H 1.632 0.020 1 255 24 24 LYS HD3 H 1.632 0.020 1 256 24 24 LYS HE2 H 2.939 0.020 1 257 24 24 LYS HE3 H 2.939 0.020 1 258 24 24 LYS CA C 57.114 0.3 1 259 24 24 LYS CB C 33.012 0.3 1 260 24 24 LYS CG C 25.011 0.3 1 261 24 24 LYS CD C 29.244 0.3 1 262 24 24 LYS CE C 42.088 0.3 1 263 24 24 LYS N N 121.868 0.3 1 264 25 25 HIS H H 8.442 0.020 1 265 25 25 HIS HA H 4.654 0.020 1 266 25 25 HIS HB2 H 3.248 0.020 2 267 25 25 HIS HB3 H 3.172 0.020 2 268 25 25 HIS HD2 H 7.262 0.020 1 269 25 25 HIS HE1 H 8.608 0.020 1 270 25 25 HIS CB C 28.815 0.3 1 271 25 25 HIS N N 119.257 0.3 1 272 26 26 ILE H H 8.140 0.020 1 273 26 26 ILE HA H 4.055 0.020 1 274 26 26 ILE HB H 1.841 0.020 1 275 26 26 ILE HG12 H 1.466 0.020 2 276 26 26 ILE HG13 H 1.154 0.020 2 277 26 26 ILE HG2 H 0.875 0.020 1 278 26 26 ILE HD1 H 0.829 0.020 1 279 26 26 ILE CA C 61.804 0.3 1 280 26 26 ILE CB C 38.712 0.3 1 281 26 26 ILE CG1 C 27.482 0.3 1 282 26 26 ILE CG2 C 17.582 0.3 1 283 26 26 ILE CD1 C 12.869 0.3 1 284 26 26 ILE N N 122.274 0.3 1 285 27 27 MET H H 8.388 0.020 1 286 27 27 MET HA H 4.424 0.020 1 287 27 27 MET HB2 H 2.056 0.020 2 288 27 27 MET HB3 H 2.011 0.020 2 289 27 27 MET HG2 H 2.581 0.020 2 290 27 27 MET HG3 H 2.523 0.020 2 291 27 27 MET HE H 2.065 0.020 1 292 27 27 MET CA C 55.836 0.3 1 293 27 27 MET CB C 32.645 0.3 1 294 27 27 MET CG C 32.109 0.3 1 295 27 27 MET CE C 16.958 0.3 1 296 27 27 MET N N 123.743 0.3 1 297 28 28 GLU H H 8.253 0.020 1 298 28 28 GLU HA H 4.290 0.020 1 299 28 28 GLU HB2 H 2.046 0.020 2 300 28 28 GLU HB3 H 1.967 0.020 2 301 28 28 GLU HG2 H 2.415 0.020 1 302 28 28 GLU HG3 H 2.415 0.020 1 303 28 28 GLU CA C 56.529 0.3 1 304 28 28 GLU CB C 29.489 0.3 1 305 28 28 GLU CG C 33.609 0.3 1 306 28 28 GLU N N 121.701 0.3 1 307 29 29 LYS H H 8.259 0.020 1 308 29 29 LYS HA H 4.264 0.020 1 309 29 29 LYS HB2 H 1.801 0.020 2 310 29 29 LYS HB3 H 1.732 0.020 2 311 29 29 LYS HG2 H 1.435 0.020 2 312 29 29 LYS HG3 H 1.383 0.020 2 313 29 29 LYS HD2 H 1.669 0.020 1 314 29 29 LYS HD3 H 1.669 0.020 1 315 29 29 LYS HE2 H 2.971 0.020 1 316 29 29 LYS HE3 H 2.971 0.020 1 317 29 29 LYS CA C 56.519 0.3 1 318 29 29 LYS CB C 33.066 0.3 1 319 29 29 LYS CG C 24.938 0.3 1 320 29 29 LYS CD C 29.192 0.3 1 321 29 29 LYS CE C 42.220 0.3 1 322 29 29 LYS N N 122.531 0.3 1 323 30 30 ILE H H 8.143 0.020 1 324 30 30 ILE HA H 4.113 0.020 1 325 30 30 ILE HB H 1.824 0.020 1 326 30 30 ILE HG12 H 1.461 0.020 2 327 30 30 ILE HG13 H 1.163 0.020 2 328 30 30 ILE HG2 H 0.872 0.020 1 329 30 30 ILE HD1 H 0.825 0.020 1 330 30 30 ILE CA C 61.344 0.3 1 331 30 30 ILE CB C 38.801 0.3 1 332 30 30 ILE CG1 C 27.585 0.3 1 333 30 30 ILE CG2 C 17.486 0.3 1 334 30 30 ILE CD1 C 12.969 0.3 1 335 30 30 ILE N N 122.319 0.3 1 336 31 31 GLN H H 8.460 0.020 1 337 31 31 GLN HA H 4.308 0.020 1 338 31 31 GLN HB2 H 2.076 0.020 2 339 31 31 GLN HB3 H 1.996 0.020 2 340 31 31 GLN HG2 H 2.367 0.020 1 341 31 31 GLN HG3 H 2.367 0.020 1 342 31 31 GLN HE21 H 7.512 0.020 1 343 31 31 GLN HE22 H 6.851 0.020 1 344 31 31 GLN CA C 56.225 0.3 1 345 31 31 GLN CB C 29.533 0.3 1 346 31 31 GLN CG C 33.887 0.3 1 347 31 31 GLN N N 124.557 0.3 1 348 31 31 GLN NE2 N 112.384 0.3 1 349 32 32 GLY H H 8.419 0.020 1 350 32 32 GLY HA2 H 3.955 0.020 1 351 32 32 GLY HA3 H 3.955 0.020 1 352 32 32 GLY CA C 45.433 0.3 1 353 32 32 GLY N N 110.608 0.3 1 354 33 33 ARG H H 8.234 0.020 1 355 33 33 ARG HA H 4.362 0.020 1 356 33 33 ARG HB2 H 1.750 0.020 2 357 33 33 ARG HB3 H 1.889 0.020 2 358 33 33 ARG HG2 H 1.618 0.020 1 359 33 33 ARG HG3 H 1.618 0.020 1 360 33 33 ARG HD2 H 3.181 0.020 1 361 33 33 ARG HD3 H 3.181 0.020 1 362 33 33 ARG HE H 7.219 0.020 1 363 33 33 ARG CA C 56.156 0.3 1 364 33 33 ARG CB C 30.969 0.3 1 365 33 33 ARG CG C 27.198 0.3 1 366 33 33 ARG CD C 43.403 0.3 1 367 33 33 ARG N N 120.497 0.3 1 368 33 33 ARG NE N 84.738 0.3 1 369 34 34 GLY H H 8.492 0.020 1 370 34 34 GLY HA2 H 3.939 0.020 1 371 34 34 GLY HA3 H 3.939 0.020 1 372 34 34 GLY CA C 45.501 0.3 1 373 34 34 GLY N N 110.102 0.3 1 374 35 35 ASP H H 8.316 0.020 1 375 35 35 ASP HA H 4.649 0.020 1 376 35 35 ASP HB2 H 2.884 0.020 2 377 35 35 ASP HB3 H 2.780 0.020 2 378 35 35 ASP CA C 53.418 0.3 1 379 35 35 ASP CB C 38.731 0.3 1 380 35 35 ASP N N 119.237 0.3 1 381 36 36 ASP H H 8.423 0.020 1 382 36 36 ASP HA H 4.659 0.020 1 383 36 36 ASP HB2 H 2.876 0.020 2 384 36 36 ASP HB3 H 2.767 0.020 2 385 36 36 ASP CA C 53.544 0.3 1 386 36 36 ASP CB C 39.475 0.3 1 387 36 36 ASP N N 119.447 0.3 1 388 37 37 ASP H H 8.295 0.020 1 389 37 37 ASP HA H 4.654 0.020 1 390 37 37 ASP HB2 H 2.871 0.020 2 391 37 37 ASP HB3 H 2.785 0.020 2 392 37 37 ASP CA C 53.544 0.3 1 393 37 37 ASP CB C 38.683 0.3 1 394 37 37 ASP N N 119.137 0.3 1 395 38 38 ASP H H 8.295 0.020 1 396 38 38 ASP HA H 4.654 0.020 1 397 38 38 ASP HB2 H 2.871 0.020 2 398 38 38 ASP HB3 H 2.785 0.020 2 399 38 38 ASP CA C 53.544 0.3 1 400 38 38 ASP CB C 38.683 0.3 1 401 38 38 ASP N N 119.137 0.3 1 402 39 39 ASP H H 8.295 0.020 1 403 39 39 ASP HA H 4.654 0.020 1 404 39 39 ASP HB2 H 2.871 0.020 2 405 39 39 ASP HB3 H 2.785 0.020 2 406 39 39 ASP CA C 53.544 0.3 1 407 39 39 ASP CB C 38.683 0.3 1 408 39 39 ASP N N 119.137 0.3 1 409 40 40 ASP H H 8.295 0.020 1 410 40 40 ASP HA H 4.654 0.020 1 411 40 40 ASP HB2 H 2.871 0.020 2 412 40 40 ASP HB3 H 2.785 0.020 2 413 40 40 ASP CA C 53.544 0.3 1 414 40 40 ASP CB C 38.683 0.3 1 415 40 40 ASP N N 119.137 0.3 1 416 41 41 ASP H H 8.295 0.020 1 417 41 41 ASP HA H 4.654 0.020 1 418 41 41 ASP HB2 H 2.871 0.020 2 419 41 41 ASP HB3 H 2.785 0.020 2 420 41 41 ASP CA C 53.544 0.3 1 421 41 41 ASP CB C 38.683 0.3 1 422 41 41 ASP N N 119.137 0.3 1 423 42 42 ASP H H 8.273 0.020 1 424 42 42 ASP HA H 4.719 0.020 1 425 42 42 ASP HB2 H 2.889 0.020 2 426 42 42 ASP HB3 H 2.778 0.020 2 427 42 42 ASP CA C 53.544 0.3 1 428 42 42 ASP CB C 38.683 0.3 1 429 42 42 ASP N N 119.211 0.3 1 430 43 43 ASP H H 8.000 0.020 1 431 43 43 ASP HA H 4.555 0.020 1 432 43 43 ASP HB2 H 2.840 0.020 2 433 43 43 ASP HB3 H 2.813 0.020 2 434 43 43 ASP CB C 38.710 0.3 1 435 43 43 ASP N N 122.403 0.3 1 stop_ save_ save_Lunasinred_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 4.052 0.020 1 2 1 1 SER HB2 H 3.844 0.020 2 3 1 1 SER HB3 H 3.799 0.020 2 4 1 1 SER CA C 57.309 0.3 1 5 1 1 SER CB C 63.628 0.3 1 6 2 2 LYS H H 8.107 0.020 1 7 2 2 LYS HA H 4.086 0.020 1 8 2 2 LYS HB2 H 1.505 0.020 1 9 2 2 LYS HB3 H 1.505 0.020 1 10 2 2 LYS HG2 H 1.050 0.020 1 11 2 2 LYS HG3 H 1.050 0.020 1 12 2 2 LYS HD2 H 1.422 0.020 1 13 2 2 LYS HD3 H 1.422 0.020 1 14 2 2 LYS HE2 H 2.717 0.020 1 15 2 2 LYS HE3 H 2.717 0.020 1 16 2 2 LYS CA C 57.400 0.3 1 17 2 2 LYS CB C 32.730 0.3 1 18 2 2 LYS CG C 24.532 0.3 1 19 2 2 LYS CD C 29.149 0.3 1 20 2 2 LYS CE C 42.014 0.3 1 21 3 3 TRP H H 8.159 0.020 1 22 3 3 TRP HA H 4.473 0.020 1 23 3 3 TRP HB2 H 3.114 0.020 2 24 3 3 TRP HB3 H 3.091 0.020 2 25 3 3 TRP HD1 H 7.122 0.020 1 26 3 3 TRP HE1 H 10.108 0.020 1 27 3 3 TRP HE3 H 7.401 0.020 1 28 3 3 TRP HZ2 H 7.325 0.020 1 29 3 3 TRP HZ3 H 6.963 0.020 1 30 3 3 TRP HH2 H 7.059 0.020 1 31 3 3 TRP CA C 57.535 0.3 1 32 3 3 TRP CB C 29.369 0.3 1 33 3 3 TRP N N 120.703 0.3 1 34 3 3 TRP NE1 N 129.688 0.3 1 35 4 4 GLN H H 7.920 0.020 1 36 4 4 GLN HA H 3.942 0.020 1 37 4 4 GLN HB2 H 1.775 0.020 2 38 4 4 GLN HB3 H 1.689 0.020 2 39 4 4 GLN HG2 H 1.973 0.020 2 40 4 4 GLN HG3 H 1.882 0.020 2 41 4 4 GLN HE21 H 7.369 0.020 1 42 4 4 GLN HE22 H 6.753 0.020 1 43 4 4 GLN CA C 56.370 0.3 1 44 4 4 GLN CB C 29.333 0.3 1 45 4 4 GLN CG C 33.635 0.3 1 46 4 4 GLN N N 120.745 0.3 1 47 4 4 GLN NE2 N 112.733 0.3 1 48 5 5 HIS H H 8.131 0.020 1 49 5 5 HIS HA H 4.458 0.020 1 50 5 5 HIS HB2 H 3.110 0.020 2 51 5 5 HIS HB3 H 3.004 0.020 2 52 5 5 HIS HD2 H 7.051 0.020 1 53 5 5 HIS HE1 H 8.224 0.020 1 54 5 5 HIS CA C 56.199 0.3 1 55 5 5 HIS CB C 29.631 0.3 1 56 5 5 HIS N N 118.918 0.3 1 57 6 6 GLN H H 8.277 0.020 1 58 6 6 GLN HA H 4.126 0.020 1 59 6 6 GLN HB2 H 1.962 0.020 2 60 6 6 GLN HB3 H 1.891 0.020 2 61 6 6 GLN HG2 H 2.241 0.020 2 62 6 6 GLN HG3 H 2.208 0.020 2 63 6 6 GLN HE21 H 7.434 0.020 1 64 6 6 GLN HE22 H 6.766 0.020 1 65 6 6 GLN CA C 56.467 0.3 1 66 6 6 GLN CB C 29.336 0.3 1 67 6 6 GLN CG C 33.812 0.3 1 68 6 6 GLN N N 121.111 0.3 1 69 6 6 GLN NE2 N 112.444 0.3 1 70 7 7 GLN H H 8.374 0.020 1 71 7 7 GLN HA H 4.101 0.020 1 72 7 7 GLN HB2 H 1.951 0.020 2 73 7 7 GLN HB3 H 1.829 0.020 2 74 7 7 GLN HG2 H 2.129 0.020 1 75 7 7 GLN HG3 H 2.129 0.020 1 76 7 7 GLN HE21 H 7.326 0.020 1 77 7 7 GLN HE22 H 6.735 0.020 1 78 7 7 GLN CA C 56.378 0.3 1 79 7 7 GLN CB C 29.317 0.3 1 80 7 7 GLN CG C 33.654 0.3 1 81 7 7 GLN N N 120.907 0.3 1 82 7 7 GLN NE2 N 112.686 0.3 1 83 8 8 ASP H H 8.290 0.020 1 84 8 8 ASP HA H 4.434 0.020 1 85 8 8 ASP HB2 H 2.586 0.020 2 86 8 8 ASP HB3 H 2.566 0.020 2 87 8 8 ASP CA C 54.968 0.3 1 88 8 8 ASP CB C 41.208 0.3 1 89 8 8 ASP N N 121.091 0.3 1 90 9 9 SER H H 8.162 0.020 1 91 9 9 SER HA H 4.215 0.020 1 92 9 9 SER HB2 H 3.808 0.020 2 93 9 9 SER HB3 H 3.747 0.020 2 94 9 9 SER CA C 59.242 0.3 1 95 9 9 SER CB C 63.736 0.3 1 96 9 9 SER N N 116.005 0.3 1 97 10 10 CYS H H 8.199 0.020 1 98 10 10 CYS HA H 4.322 0.020 1 99 10 10 CYS HB2 H 2.825 0.020 1 100 10 10 CYS HB3 H 2.825 0.020 1 101 10 10 CYS CA C 59.276 0.3 1 102 10 10 CYS CB C 27.667 0.3 1 103 10 10 CYS N N 120.376 0.3 1 104 11 11 ARG H H 8.084 0.020 1 105 11 11 ARG HA H 4.115 0.020 1 106 11 11 ARG HB2 H 1.639 0.020 2 107 11 11 ARG HB3 H 1.717 0.020 2 108 11 11 ARG HG2 H 1.509 0.020 2 109 11 11 ARG HG3 H 1.464 0.020 2 110 11 11 ARG HD2 H 3.025 0.020 1 111 11 11 ARG HD3 H 3.025 0.020 1 112 11 11 ARG HE H 7.152 0.020 1 113 11 11 ARG CA C 56.769 0.3 1 114 11 11 ARG CB C 30.485 0.3 1 115 11 11 ARG CG C 27.274 0.3 1 116 11 11 ARG CD C 43.362 0.3 1 117 11 11 ARG N N 122.430 0.3 1 118 11 11 ARG NE N 84.349 0.3 1 119 12 12 LYS H H 8.154 0.020 1 120 12 12 LYS HA H 4.099 0.020 1 121 12 12 LYS HB2 H 1.709 0.020 2 122 12 12 LYS HB3 H 1.674 0.020 2 123 12 12 LYS HG2 H 1.313 0.020 2 124 12 12 LYS HG3 H 1.251 0.020 2 125 12 12 LYS HD2 H 1.612 0.020 1 126 12 12 LYS HD3 H 1.612 0.020 1 127 12 12 LYS HE2 H 2.845 0.020 1 128 12 12 LYS HE3 H 2.845 0.020 1 129 12 12 LYS CA C 56.819 0.3 1 130 12 12 LYS CB C 32.990 0.3 1 131 12 12 LYS CG C 24.839 0.3 1 132 12 12 LYS CD C 29.176 0.3 1 133 12 12 LYS CE C 42.150 0.3 1 134 12 12 LYS N N 121.841 0.3 1 135 13 13 GLN H H 8.227 0.020 1 136 13 13 GLN HA H 4.164 0.020 1 137 13 13 GLN HB2 H 1.960 0.020 2 138 13 13 GLN HB3 H 1.867 0.020 2 139 13 13 GLN HG2 H 2.246 0.020 2 140 13 13 GLN HG3 H 2.207 0.020 2 141 13 13 GLN HE21 H 7.439 0.020 1 142 13 13 GLN HE22 H 6.764 0.020 1 143 13 13 GLN CA C 56.059 0.3 1 144 13 13 GLN CB C 29.275 0.3 1 145 13 13 GLN CG C 33.730 0.3 1 146 13 13 GLN N N 120.922 0.3 1 147 13 13 GLN NE2 N 112.400 0.3 1 148 14 14 LEU H H 8.164 0.020 1 149 14 14 LEU HA H 4.197 0.020 1 150 14 14 LEU HB2 H 1.535 0.020 2 151 14 14 LEU HB3 H 1.495 0.020 2 152 14 14 LEU HG H 1.434 0.020 1 153 14 14 LEU HD1 H 0.776 0.020 2 154 14 14 LEU HD2 H 0.721 0.020 2 155 14 14 LEU CA C 55.283 0.3 1 156 14 14 LEU CB C 42.341 0.3 1 157 14 14 LEU CG C 26.966 0.3 1 158 14 14 LEU CD1 C 25.074 0.3 1 159 14 14 LEU CD2 C 23.403 0.3 1 160 14 14 LEU N N 123.170 0.3 1 161 15 15 GLN H H 8.247 0.020 1 162 15 15 GLN HA H 4.189 0.020 1 163 15 15 GLN HB2 H 1.976 0.020 2 164 15 15 GLN HB3 H 1.872 0.020 2 165 15 15 GLN HG2 H 2.261 0.020 2 166 15 15 GLN HG3 H 2.228 0.020 2 167 15 15 GLN HE21 H 7.430 0.020 1 168 15 15 GLN HE22 H 6.773 0.020 1 169 15 15 GLN CA C 56.086 0.3 1 170 15 15 GLN CB C 29.352 0.3 1 171 15 15 GLN CG C 33.840 0.3 1 172 15 15 GLN N N 120.581 0.3 1 173 15 15 GLN NE2 N 112.461 0.3 1 174 16 16 GLY H H 8.329 0.020 1 175 16 16 GLY HA2 H 3.819 0.020 1 176 16 16 GLY HA3 H 3.819 0.020 1 177 16 16 GLY CA C 45.414 0.3 1 178 16 16 GLY N N 110.080 0.3 1 179 17 17 VAL H H 7.833 0.020 1 180 17 17 VAL HA H 3.977 0.020 1 181 17 17 VAL HB H 1.934 0.020 1 182 17 17 VAL HG1 H 0.770 0.020 1 183 17 17 VAL HG2 H 0.770 0.020 1 184 17 17 VAL CA C 62.215 0.3 1 185 17 17 VAL CB C 32.815 0.3 1 186 17 17 VAL CG1 C 21.094 0.3 1 187 17 17 VAL CG2 C 20.363 0.3 1 188 17 17 VAL N N 118.769 0.3 1 189 18 18 ASN H H 8.463 0.020 1 190 18 18 ASN HA H 4.581 0.020 1 191 18 18 ASN HB2 H 2.585 0.020 2 192 18 18 ASN HB3 H 2.706 0.020 2 193 18 18 ASN HD21 H 7.505 0.020 1 194 18 18 ASN HD22 H 6.812 0.020 1 195 18 18 ASN CA C 53.123 0.3 1 196 18 18 ASN CB C 38.819 0.3 1 197 18 18 ASN N N 122.072 0.3 1 198 18 18 ASN ND2 N 113.049 0.3 1 199 19 19 LEU H H 8.199 0.020 1 200 19 19 LEU HA H 4.267 0.020 1 201 19 19 LEU HB2 H 1.505 0.020 2 202 19 19 LEU HB3 H 1.468 0.020 2 203 19 19 LEU HG H 1.442 0.020 1 204 19 19 LEU HD1 H 0.751 0.020 2 205 19 19 LEU HD2 H 0.691 0.020 2 206 19 19 LEU CA C 55.087 0.3 1 207 19 19 LEU CB C 42.553 0.3 1 208 19 19 LEU CG C 26.929 0.3 1 209 19 19 LEU CD1 C 25.217 0.3 1 210 19 19 LEU CD2 C 23.270 0.3 1 211 19 19 LEU N N 122.985 0.3 1 212 20 20 THR H H 8.216 0.020 1 213 20 20 THR HA H 4.454 0.020 1 214 20 20 THR HB H 4.112 0.020 1 215 20 20 THR HG2 H 1.112 0.020 1 216 20 20 THR CA C 59.964 0.3 1 217 20 20 THR CB C 69.509 0.3 1 218 20 20 THR CG2 C 21.529 0.3 1 219 20 20 THR N N 116.877 0.3 1 220 21 21 PRO HA H 4.242 0.020 1 221 21 21 PRO HB2 H 2.174 0.020 2 222 21 21 PRO HB3 H 1.803 0.020 2 223 21 21 PRO HG2 H 1.848 0.020 2 224 21 21 PRO HG3 H 1.937 0.020 2 225 21 21 PRO HD2 H 3.589 0.020 2 226 21 21 PRO HD3 H 3.711 0.020 2 227 21 21 PRO CA C 63.807 0.3 1 228 21 21 PRO CB C 32.113 0.3 1 229 21 21 PRO CG C 27.560 0.3 1 230 21 21 PRO CD C 50.963 0.3 1 231 22 22 CYS H H 8.344 0.020 1 232 22 22 CYS HA H 4.298 0.020 1 233 22 22 CYS HB2 H 2.787 0.020 1 234 22 22 CYS HB3 H 2.787 0.020 1 235 22 22 CYS CA C 58.960 0.3 1 236 22 22 CYS CB C 27.925 0.3 1 237 22 22 CYS N N 118.977 0.3 1 238 23 23 GLU H H 8.284 0.020 1 239 23 23 GLU HA H 4.077 0.020 1 240 23 23 GLU HB2 H 1.948 0.020 2 241 23 23 GLU HB3 H 1.870 0.020 2 242 23 23 GLU HG2 H 2.156 0.020 2 243 23 23 GLU HG3 H 2.103 0.020 2 244 23 23 GLU CA C 56.966 0.3 1 245 23 23 GLU CB C 30.345 0.3 1 246 23 23 GLU CG C 36.327 0.3 1 247 23 23 GLU N N 123.230 0.3 1 248 24 24 LYS H H 8.239 0.020 1 249 24 24 LYS HA H 4.047 0.020 1 250 24 24 LYS HB2 H 1.608 0.020 2 251 24 24 LYS HB3 H 1.576 0.020 2 252 24 24 LYS HG2 H 1.263 0.020 2 253 24 24 LYS HG3 H 1.201 0.020 2 254 24 24 LYS HD2 H 1.504 0.020 1 255 24 24 LYS HD3 H 1.504 0.020 1 256 24 24 LYS HE2 H 2.815 0.020 1 257 24 24 LYS HE3 H 2.815 0.020 1 258 24 24 LYS CA C 56.935 0.3 1 259 24 24 LYS CB C 33.084 0.3 1 260 24 24 LYS CG C 24.948 0.3 1 261 24 24 LYS CD C 29.139 0.3 1 262 24 24 LYS CE C 42.113 0.3 1 263 24 24 LYS N N 121.901 0.3 1 264 25 25 HIS H H 8.355 0.020 1 265 25 25 HIS HA H 4.513 0.020 1 266 25 25 HIS HB2 H 3.077 0.020 2 267 25 25 HIS HB3 H 3.013 0.020 2 268 25 25 HIS HD2 H 7.041 0.020 1 269 25 25 HIS HE1 H 8.244 0.020 1 270 25 25 HIS CA C 56.113 0.3 1 271 25 25 HIS CB C 29.701 0.3 1 272 25 25 HIS N N 119.681 0.3 1 273 26 26 ILE H H 7.995 0.020 1 274 26 26 ILE HA H 3.910 0.020 1 275 26 26 ILE HB H 1.718 0.020 1 276 26 26 ILE HG12 H 1.337 0.020 2 277 26 26 ILE HG13 H 1.026 0.020 2 278 26 26 ILE HG2 H 0.753 0.020 1 279 26 26 ILE HD1 H 0.707 0.020 1 280 26 26 ILE CA C 61.739 0.3 1 281 26 26 ILE CB C 38.506 0.3 1 282 26 26 ILE CG1 C 27.480 0.3 1 283 26 26 ILE CG2 C 17.520 0.3 1 284 26 26 ILE CD1 C 12.837 0.3 1 285 26 26 ILE N N 122.157 0.3 1 286 27 27 MET H H 8.283 0.020 1 287 27 27 MET HA H 4.294 0.020 1 288 27 27 MET HB2 H 1.958 0.020 2 289 27 27 MET HB3 H 1.881 0.020 2 290 27 27 MET HG2 H 2.473 0.020 2 291 27 27 MET HG3 H 2.395 0.020 2 292 27 27 MET HE H 1.948 0.020 1 293 27 27 MET CA C 55.821 0.3 1 294 27 27 MET CB C 32.701 0.3 1 295 27 27 MET CG C 32.023 0.3 1 296 27 27 MET CE C 16.940 0.3 1 297 27 27 MET N N 123.356 0.3 1 298 28 28 GLU H H 8.226 0.020 1 299 28 28 GLU HA H 4.085 0.020 1 300 28 28 GLU HB2 H 1.943 0.020 2 301 28 28 GLU HB3 H 1.840 0.020 2 302 28 28 GLU HG2 H 2.178 0.020 2 303 28 28 GLU HG3 H 2.114 0.020 2 304 28 28 GLU CA C 56.890 0.3 1 305 28 28 GLU CB C 30.476 0.3 1 306 28 28 GLU CG C 36.373 0.3 1 307 28 28 GLU N N 121.800 0.3 1 308 29 29 LYS H H 8.142 0.020 1 309 29 29 LYS HA H 4.143 0.020 1 310 29 29 LYS HB2 H 1.697 0.020 2 311 29 29 LYS HB3 H 1.661 0.020 2 312 29 29 LYS HG2 H 1.273 0.020 2 313 29 29 LYS HG3 H 1.231 0.020 2 314 29 29 LYS HD2 H 1.612 0.020 1 315 29 29 LYS HD3 H 1.612 0.020 1 316 29 29 LYS HE2 H 2.830 0.020 1 317 29 29 LYS HE3 H 2.830 0.020 1 318 29 29 LYS CA C 56.686 0.3 1 319 29 29 LYS CB C 32.952 0.3 1 320 29 29 LYS CG C 24.801 0.3 1 321 29 29 LYS CD C 29.133 0.3 1 322 29 29 LYS CE C 42.129 0.3 1 323 29 29 LYS N N 122.350 0.3 1 324 30 30 ILE H H 8.137 0.020 1 325 30 30 ILE HA H 3.972 0.020 1 326 30 30 ILE HB H 1.704 0.020 1 327 30 30 ILE HG12 H 1.352 0.020 2 328 30 30 ILE HG13 H 1.049 0.020 2 329 30 30 ILE HG2 H 0.757 0.020 1 330 30 30 ILE HD1 H 0.705 0.020 1 331 30 30 ILE CA C 61.393 0.3 1 332 30 30 ILE CB C 38.615 0.3 1 333 30 30 ILE CG1 C 27.428 0.3 1 334 30 30 ILE CG2 C 17.470 0.3 1 335 30 30 ILE CD1 C 12.837 0.3 1 336 30 30 ILE N N 122.777 0.3 1 337 31 31 GLN H H 8.379 0.020 1 338 31 31 GLN HA H 4.149 0.020 1 339 31 31 GLN HB2 H 1.959 0.020 2 340 31 31 GLN HB3 H 1.870 0.020 2 341 31 31 GLN HG2 H 2.271 0.020 2 342 31 31 GLN HG3 H 2.237 0.020 2 343 31 31 GLN HE21 H 7.466 0.020 1 344 31 31 GLN HE22 H 6.780 0.020 1 345 31 31 GLN CA C 56.245 0.3 1 346 31 31 GLN CB C 29.407 0.3 1 347 31 31 GLN CG C 33.785 0.3 1 348 31 31 GLN N N 124.311 0.3 1 349 31 31 GLN NE2 N 112.518 0.3 1 350 32 32 GLY H H 8.410 0.020 1 351 32 32 GLY HA2 H 3.811 0.020 2 352 32 32 GLY HA3 H 3.861 0.020 2 353 32 32 GLY CA C 45.341 0.3 1 354 32 32 GLY N N 110.774 0.3 1 355 33 33 ARG H H 8.148 0.020 1 356 33 33 ARG HA H 4.244 0.020 1 357 33 33 ARG HB2 H 1.610 0.020 2 358 33 33 ARG HB3 H 1.761 0.020 2 359 33 33 ARG HG2 H 1.481 0.020 1 360 33 33 ARG HG3 H 1.481 0.020 1 361 33 33 ARG HD2 H 3.030 0.020 1 362 33 33 ARG HD3 H 3.030 0.020 1 363 33 33 ARG HE H 7.242 0.020 1 364 33 33 ARG CA C 56.061 0.3 1 365 33 33 ARG CB C 31.030 0.3 1 366 33 33 ARG CG C 27.039 0.3 1 367 33 33 ARG CD C 43.361 0.3 1 368 33 33 ARG N N 120.551 0.3 1 369 33 33 ARG NE N 84.584 0.3 1 370 34 34 GLY H H 8.553 0.020 1 371 34 34 GLY HA2 H 3.802 0.020 2 372 34 34 GLY HA3 H 3.887 0.020 2 373 34 34 GLY CA C 45.308 0.3 1 374 34 34 GLY N N 110.720 0.3 1 375 35 35 ASP H H 8.261 0.020 1 376 35 35 ASP HA H 4.457 0.020 1 377 35 35 ASP HB2 H 2.574 0.020 2 378 35 35 ASP HB3 H 2.465 0.020 2 379 35 35 ASP CA C 54.356 0.3 1 380 35 35 ASP CB C 41.256 0.3 1 381 35 35 ASP N N 120.516 0.3 1 382 36 36 ASP H H 8.251 0.020 1 383 36 36 ASP HA H 4.461 0.020 1 384 36 36 ASP HB2 H 2.587 0.020 2 385 36 36 ASP HB3 H 2.468 0.020 2 386 36 36 ASP CA C 54.467 0.3 1 387 36 36 ASP CB C 41.355 0.3 1 388 36 36 ASP N N 119.380 0.3 1 389 37 37 ASP H H 8.191 0.020 1 390 37 37 ASP HA H 4.477 0.020 1 391 37 37 ASP HB2 H 2.584 0.020 2 392 37 37 ASP HB3 H 2.466 0.020 2 393 37 37 ASP CA C 54.360 0.3 1 394 37 37 ASP CB C 41.456 0.3 1 395 37 37 ASP N N 120.684 0.3 1 396 38 38 ASP H H 8.066 0.020 1 397 38 38 ASP HA H 4.465 0.020 1 398 38 38 ASP HB2 H 2.585 0.020 2 399 38 38 ASP HB3 H 2.468 0.020 2 400 38 38 ASP CA C 54.360 0.3 1 401 38 38 ASP CB C 41.456 0.3 1 402 38 38 ASP N N 120.260 0.3 1 403 39 39 ASP H H 8.242 0.020 1 404 39 39 ASP HA H 4.483 0.020 1 405 39 39 ASP HB2 H 2.578 0.020 2 406 39 39 ASP HB3 H 2.467 0.020 2 407 39 39 ASP CA C 54.360 0.3 1 408 39 39 ASP CB C 41.447 0.3 1 409 39 39 ASP N N 120.932 0.3 1 410 40 40 ASP H H 8.242 0.020 1 411 40 40 ASP HA H 4.483 0.020 1 412 40 40 ASP HB2 H 2.578 0.020 2 413 40 40 ASP HB3 H 2.467 0.020 2 414 40 40 ASP CA C 54.360 0.3 1 415 40 40 ASP CB C 41.447 0.3 1 416 40 40 ASP N N 120.932 0.3 1 417 41 41 ASP H H 8.242 0.020 1 418 41 41 ASP HA H 4.483 0.020 1 419 41 41 ASP HB2 H 2.578 0.020 2 420 41 41 ASP HB3 H 2.467 0.020 2 421 41 41 ASP CA C 54.360 0.3 1 422 41 41 ASP CB C 41.447 0.3 1 423 41 41 ASP N N 120.932 0.3 1 424 42 42 ASP H H 8.241 0.020 1 425 42 42 ASP HA H 4.523 0.020 1 426 42 42 ASP HB2 H 2.586 0.020 2 427 42 42 ASP HB3 H 2.465 0.020 2 428 42 42 ASP CA C 54.349 0.3 1 429 42 42 ASP CB C 41.456 0.3 1 430 42 42 ASP N N 121.087 0.3 1 431 43 43 ASP H H 7.889 0.020 1 432 43 43 ASP HA H 4.239 0.020 1 433 43 43 ASP HB2 H 2.525 0.020 2 434 43 43 ASP HB3 H 2.448 0.020 2 435 43 43 ASP CA C 55.967 0.3 1 436 43 43 ASP CB C 42.229 0.3 1 437 43 43 ASP N N 125.712 0.3 1 stop_ save_