data_12022 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; sublancin chemical shifts ; _BMRB_accession_number 12022 _BMRB_flat_file_name bmr12022.str _Entry_type original _Submission_date 2018-09-25 _Accession_date 2018-09-25 _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 Liu Xuehui . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 181 "13C chemical shifts" 100 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-10-05 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19683 'same molecule' stop_ _Original_release_date 2018-09-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; sublancin chemical shifts ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Xuehui . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'sublancin 168 peptide moiety' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Molecule 1' $Molecule_1 beta-D-glucose $entity_BGC stop_ _System_molecular_weight 3719.2747 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'disulfide and other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Molecule_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Molecule_1 _Molecular_mass 3719.2747 _Mol_thiol_state 'disulfide and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GLGKAQCAALWLQCASGGTI GCGGGAVACQNYRQFCR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LEU 3 3 GLY 4 4 LYS 5 5 ALA 6 6 GLN 7 7 CYS 8 8 ALA 9 9 ALA 10 10 LEU 11 11 TRP 12 12 LEU 13 13 GLN 14 14 CYS 15 15 ALA 16 16 SER 17 17 GLY 18 18 GLY 19 19 THR 20 20 ILE 21 21 GLY 22 22 CYS 23 23 GLY 24 24 GLY 25 25 GLY 26 26 ALA 27 27 VAL 28 28 ALA 29 29 CYS 30 30 GLN 31 31 ASN 32 32 TYR 33 33 ARG 34 34 GLN 35 35 PHE 36 36 CYS 37 37 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_BGC _Saveframe_category ligand _Mol_type "non-polymer (SACCHARIDE)" _Name_common BETA-D-GLUCOSE _BMRB_code BGC _PDB_code BGC _Molecular_mass 180.156 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6C1 H6C1 H . 0 . ? H6C2 H6C2 H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HC HC H . 0 . ? HD HD H . 0 . ? H6 H6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C2 C3 ? ? SING C2 C1 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H6C1 ? ? SING C6 H6C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING O1 HA ? ? SING O2 HB ? ? SING O3 HC ? ? SING O4 HD ? ? SING O6 H6 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Molecule_1 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 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 $Molecule_1 'purified from the natural source' . Bacillus subtilis . . 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 $Molecule_1 4 mM 'natural abundance' DSS 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version 1.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Molecule 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LEU HA H 4.424 0.004 1 2 2 2 LEU HB2 H 1.657 0.006 2 3 2 2 LEU HB3 H 1.526 0.003 2 4 2 2 LEU HD1 H 0.732 0.001 2 5 2 2 LEU HD2 H 0.732 0.002 2 6 2 2 LEU HG H 1.517 . 1 7 2 2 LEU CA C 54.785 . 1 8 2 2 LEU CB C 43.900 0.005 1 9 2 2 LEU CD1 C 25.265 . 2 10 2 2 LEU CD2 C 23.197 . 2 11 2 2 LEU CG C 27.348 . 1 12 3 3 GLY H H 8.368 0.002 1 13 3 3 GLY HA2 H 4.214 0.003 2 14 3 3 GLY HA3 H 4.057 0.006 2 15 3 3 GLY CA C 44.352 0.041 1 16 3 3 GLY N N 108.395 0.001 1 17 4 4 LYS H H 8.517 0.002 1 18 4 4 LYS HA H 4.012 0.002 1 19 4 4 LYS HB2 H 1.878 0.001 2 20 4 4 LYS HB3 H 1.908 0.002 2 21 4 4 LYS HD2 H 1.738 0.002 1 22 4 4 LYS HE2 H 3.024 . 1 23 4 4 LYS HG2 H 1.606 0.002 2 24 4 4 LYS HG3 H 1.493 0.006 2 25 4 4 LYS CA C 59.833 . 1 26 4 4 LYS CB C 32.545 . 1 27 4 4 LYS CD C 29.061 0.012 1 28 4 4 LYS CE C 41.846 . 1 29 4 4 LYS CG C 24.912 0.022 1 30 4 4 LYS N N 120.206 0.009 1 31 5 5 ALA HA H 4.284 0.002 1 32 5 5 ALA HB H 1.480 0.005 1 33 5 5 ALA CA C 55.078 . 1 34 5 5 ALA CB C 17.784 . 1 35 6 6 GLN H H 8.192 0.008 1 36 6 6 GLN HA H 4.231 0.002 1 37 6 6 GLN HB2 H 2.310 0.005 2 38 6 6 GLN HB3 H 2.035 0.005 2 39 6 6 GLN HE21 H 7.623 0.001 1 40 6 6 GLN HE22 H 6.969 0.002 1 41 6 6 GLN HG2 H 2.565 0.008 2 42 6 6 GLN HG3 H 2.488 0.005 2 43 6 6 GLN CA C 59.134 . 1 44 6 6 GLN CB C 28.492 . 1 45 6 6 GLN CG C 34.766 0.006 1 46 6 6 GLN N N 119.777 0.01 1 47 6 6 GLN NE2 N 112.630 0.007 1 48 7 7 CYS H H 8.665 0.001 1 49 7 7 CYS HA H 4.649 0.002 1 50 7 7 CYS HB2 H 3.208 0.004 2 51 7 7 CYS HB3 H 3.152 0.006 2 52 7 7 CYS CA C 60.806 . 1 53 7 7 CYS CB C 40.693 . 1 54 7 7 CYS N N 119.247 0.009 1 55 8 8 ALA H H 8.516 0.002 1 56 8 8 ALA HA H 4.419 0.003 1 57 8 8 ALA HB H 1.608 0.003 1 58 8 8 ALA CA C 55.352 . 1 59 8 8 ALA CB C 17.815 . 1 60 8 8 ALA N N 124.108 0.005 1 61 9 9 ALA H H 7.753 0.002 1 62 9 9 ALA HA H 4.295 0.002 1 63 9 9 ALA HB H 1.606 0.003 1 64 9 9 ALA CA C 55.012 . 1 65 9 9 ALA CB C 17.830 . 1 66 9 9 ALA N N 121.019 0.008 1 67 10 10 LEU H H 8.207 0.001 1 68 10 10 LEU HA H 4.265 0.003 1 69 10 10 LEU HB2 H 2.417 0.003 2 70 10 10 LEU HB3 H 1.877 0.005 2 71 10 10 LEU HD1 H 1.138 0.002 2 72 10 10 LEU HD2 H 1.062 0.003 2 73 10 10 LEU HG H 2.029 0.004 1 74 10 10 LEU CA C 57.664 . 1 75 10 10 LEU CB C 43.385 0.03 1 76 10 10 LEU CD1 C 23.651 . 2 77 10 10 LEU CD2 C 25.816 . 2 78 10 10 LEU CG C 27.330 . 1 79 10 10 LEU N N 120.080 0.01 1 80 11 11 TRP H H 8.819 0.0 1 81 11 11 TRP HA H 3.720 0.005 1 82 11 11 TRP HB2 H 3.305 0.002 1 83 11 11 TRP HD1 H 6.919 0.005 1 84 11 11 TRP HE1 H 9.995 0.002 1 85 11 11 TRP HE3 H 6.285 0.004 1 86 11 11 TRP HH2 H 7.098 0.005 1 87 11 11 TRP HZ2 H 7.360 0.003 1 88 11 11 TRP HZ3 H 6.865 0.003 1 89 11 11 TRP CA C 60.288 . 1 90 11 11 TRP CB C 28.699 . 1 91 11 11 TRP CD1 C 126.456 . 1 92 11 11 TRP CE3 C 120.465 . 1 93 11 11 TRP CH2 C 124.242 . 1 94 11 11 TRP CZ2 C 114.415 . 1 95 11 11 TRP CZ3 C 121.696 . 1 96 11 11 TRP N N 120.256 0.003 1 97 11 11 TRP NE1 N 128.633 0.007 1 98 12 12 LEU H H 7.757 0.001 1 99 12 12 LEU HA H 3.808 0.007 1 100 12 12 LEU HB2 H 1.886 0.003 2 101 12 12 LEU HB3 H 1.701 0.004 2 102 12 12 LEU HD1 H 0.977 0.004 2 103 12 12 LEU HD2 H 0.973 0.005 2 104 12 12 LEU HG H 1.841 0.005 1 105 12 12 LEU CA C 57.913 . 1 106 12 12 LEU CB C 41.784 0.002 1 107 12 12 LEU CD1 C 24.726 . 2 108 12 12 LEU CD2 C 23.789 . 2 109 12 12 LEU CG C 27.034 . 1 110 12 12 LEU N N 117.631 0.006 1 111 13 13 GLN H H 7.755 0.001 1 112 13 13 GLN HA H 3.964 0.001 1 113 13 13 GLN HB2 H 2.179 0.005 2 114 13 13 GLN HB3 H 2.006 0.007 2 115 13 13 GLN HE21 H 7.333 0.011 1 116 13 13 GLN HE22 H 6.793 0.0 1 117 13 13 GLN HG2 H 2.324 0.005 2 118 13 13 GLN HG3 H 2.525 0.002 2 119 13 13 GLN CA C 58.390 . 1 120 13 13 GLN CB C 28.936 . 1 121 13 13 GLN CG C 34.083 0.022 1 122 13 13 GLN N N 118.652 0.001 1 123 13 13 GLN NE2 N 110.788 0.0 1 124 14 14 CYS H H 8.238 0.001 1 125 14 14 CYS HA H 4.355 0.003 1 126 14 14 CYS HB2 H 2.566 0.008 2 127 14 14 CYS HB3 H 2.582 0.007 2 128 14 14 CYS CA C 57.592 . 1 129 14 14 CYS CB C 38.638 . 1 130 14 14 CYS N N 118.423 0.006 1 131 15 15 ALA H H 8.204 0.014 1 132 15 15 ALA HA H 3.771 0.004 1 133 15 15 ALA HB H 0.731 0.002 1 134 15 15 ALA CA C 53.662 . 1 135 15 15 ALA CB C 17.654 . 1 136 15 15 ALA N N 121.768 0.011 1 137 16 16 SER H H 7.627 0.001 1 138 16 16 SER HA H 4.350 0.002 1 139 16 16 SER HB2 H 3.936 0.006 2 140 16 16 SER HB3 H 3.717 . 2 141 16 16 SER CA C 59.264 . 1 142 16 16 SER CB C 63.661 . 1 143 16 16 SER N N 111.880 0.018 1 144 17 17 GLY H H 7.861 0.001 1 145 17 17 GLY HA2 H 4.005 0.005 1 146 17 17 GLY N N 109.805 0.007 1 147 18 18 GLY H H 8.179 0.001 1 148 18 18 GLY HA2 H 4.063 0.01 2 149 18 18 GLY HA3 H 3.970 0.004 2 150 18 18 GLY CA C 45.452 . 1 151 18 18 GLY N N 108.365 0.01 1 152 19 19 THR H H 8.090 0.001 1 153 19 19 THR HA H 4.370 0.001 1 154 19 19 THR HB H 4.276 0.004 1 155 19 19 THR HG2 H 1.223 0.002 1 156 19 19 THR CA C 62.111 . 1 157 19 19 THR CB C 69.684 . 1 158 19 19 THR CG2 C 21.701 . 1 159 19 19 THR N N 113.410 0.017 1 160 20 20 ILE H H 8.091 0.001 1 161 20 20 ILE HA H 4.158 0.004 1 162 20 20 ILE HB H 1.893 0.003 1 163 20 20 ILE HD1 H 0.879 0.006 1 164 20 20 ILE HG12 H 1.219 0.006 2 165 20 20 ILE HG13 H 1.514 0.005 2 166 20 20 ILE HG2 H 0.934 0.005 1 167 20 20 ILE CA C 61.711 . 1 168 20 20 ILE CB C 38.507 . 1 169 20 20 ILE CD1 C 13.021 . 1 170 20 20 ILE CG1 C 27.585 . 1 171 20 20 ILE CG2 C 17.418 . 1 172 20 20 ILE N N 122.413 0.008 1 173 21 21 GLY H H 8.447 0.003 1 174 21 21 GLY HA2 H 4.086 0.002 2 175 21 21 GLY HA3 H 3.917 0.005 2 176 21 21 GLY N N 112.588 0.0 1 177 22 22 CYS H H 8.304 0.004 1 178 22 22 CYS HA H 4.685 0.001 1 179 22 22 CYS HB2 H 3.284 0.004 2 180 22 22 CYS HB3 H 3.050 0.002 2 181 22 22 CYS CA C 56.489 . 1 182 22 22 CYS CB C 33.757 0.025 1 183 22 22 CYS N N 119.833 0.015 1 184 23 23 GLY H H 8.686 0.002 1 185 23 23 GLY HA2 H 4.085 0.002 2 186 23 23 GLY HA3 H 3.990 0.001 2 187 23 23 GLY N N 112.654 0.013 1 188 24 24 GLY H H 8.403 0.005 1 189 24 24 GLY HA2 H 3.994 . 1 190 24 24 GLY N N 108.886 0.003 1 191 25 25 GLY H H 8.421 0.0 1 192 25 25 GLY HA2 H 3.919 0.0 1 193 25 25 GLY N N 109.543 0.01 1 194 26 26 ALA H H 8.098 0.013 1 195 26 26 ALA HA H 4.171 0.002 1 196 26 26 ALA HB H 1.493 0.004 1 197 26 26 ALA CA C 54.519 . 1 198 26 26 ALA CB C 18.566 . 1 199 26 26 ALA N N 123.216 0.006 1 200 27 27 VAL H H 8.127 0.003 1 201 27 27 VAL HA H 3.791 0.004 1 202 27 27 VAL HB H 2.076 0.003 1 203 27 27 VAL HG1 H 0.978 0.003 2 204 27 27 VAL HG2 H 1.063 0.003 2 205 27 27 VAL CA C 65.787 . 1 206 27 27 VAL CB C 31.729 . 1 207 27 27 VAL CG1 C 20.909 . 2 208 27 27 VAL CG2 C 22.367 . 2 209 27 27 VAL N N 120.001 0.015 1 210 28 28 ALA H H 8.046 0.0 1 211 28 28 ALA HA H 4.267 0.002 1 212 28 28 ALA HB H 1.533 0.003 1 213 28 28 ALA CA C 55.296 . 1 214 28 28 ALA CB C 18.388 . 1 215 28 28 ALA N N 123.013 0.007 1 216 29 29 CYS H H 8.311 0.0 1 217 29 29 CYS HA H 4.466 0.004 1 218 29 29 CYS HB2 H 3.219 0.007 2 219 29 29 CYS HB3 H 3.097 0.004 2 220 29 29 CYS CA C 56.826 . 1 221 29 29 CYS CB C 38.753 . 1 222 29 29 CYS N N 114.403 0.006 1 223 30 30 GLN H H 8.139 0.001 1 224 30 30 GLN HA H 4.103 0.002 1 225 30 30 GLN HB2 H 2.237 0.004 1 226 30 30 GLN HE21 H 6.878 0.002 1 227 30 30 GLN HE22 H 7.446 0.0 1 228 30 30 GLN HG2 H 2.433 0.002 1 229 30 30 GLN HG3 H 2.433 0.002 1 230 30 30 GLN CA C 59.035 . 1 231 30 30 GLN CB C 28.038 . 1 232 30 30 GLN CG C 33.456 . 1 233 30 30 GLN N N 121.596 0.011 1 234 30 30 GLN NE2 N 111.594 . 1 235 31 31 ASN H H 8.751 0.001 1 236 31 31 ASN HA H 4.553 0.002 1 237 31 31 ASN HB2 H 2.860 0.007 2 238 31 31 ASN HB3 H 3.038 0.004 2 239 31 31 ASN HD21 H 7.114 0.001 1 240 31 31 ASN HD22 H 7.443 0.001 1 241 31 31 ASN CA C 55.741 . 1 242 31 31 ASN CB C 38.380 0.0 1 243 31 31 ASN N N 119.205 0.005 1 244 31 31 ASN ND2 N 111.567 0.012 1 245 32 32 TYR H H 8.888 0.001 1 246 32 32 TYR HA H 3.916 0.004 1 247 32 32 TYR HB2 H 3.389 0.005 2 248 32 32 TYR HB3 H 3.219 0.006 2 249 32 32 TYR HD1 H 7.294 0.002 1 250 32 32 TYR HD2 H 7.294 0.002 1 251 32 32 TYR HE1 H 6.908 0.004 1 252 32 32 TYR HE2 H 6.908 0.004 1 253 32 32 TYR CA C 62.979 . 1 254 32 32 TYR CB C 38.612 0.058 1 255 32 32 TYR CD1 C 133.311 . 1 256 32 32 TYR CD2 C 133.311 . 1 257 32 32 TYR CE1 C 119.098 . 1 258 32 32 TYR CE2 C 119.098 . 1 259 32 32 TYR N N 122.251 0.006 1 260 33 33 ARG H H 8.078 0.002 1 261 33 33 ARG HA H 3.924 0.01 1 262 33 33 ARG HB2 H 2.027 0.002 2 263 33 33 ARG HB3 H 1.963 0.004 2 264 33 33 ARG HD2 H 3.304 0.003 2 265 33 33 ARG HD3 H 3.244 0.007 2 266 33 33 ARG HG2 H 1.728 0.004 2 267 33 33 ARG HG3 H 1.966 0.002 2 268 33 33 ARG CA C 59.114 . 1 269 33 33 ARG CB C 30.083 0.033 1 270 33 33 ARG CD C 43.485 0.011 1 271 33 33 ARG CG C 28.275 0.0 1 272 33 33 ARG N N 117.079 0.006 1 273 34 34 GLN H H 7.723 0.007 1 274 34 34 GLN HA H 3.970 0.003 1 275 34 34 GLN HB2 H 1.311 0.003 2 276 34 34 GLN HB3 H 1.704 0.003 2 277 34 34 GLN HE21 H 6.973 0.001 1 278 34 34 GLN HE22 H 6.794 0.001 1 279 34 34 GLN HG2 H 1.937 0.006 2 280 34 34 GLN HG3 H 1.706 0.004 2 281 34 34 GLN CA C 58.174 . 1 282 34 34 GLN CB C 29.020 . 1 283 34 34 GLN CG C 33.325 . 1 284 34 34 GLN N N 115.631 0.005 1 285 34 34 GLN NE2 N 110.970 0.011 1 286 35 35 PHE H H 8.001 0.001 1 287 35 35 PHE HA H 5.000 0.005 1 288 35 35 PHE HB2 H 3.366 0.005 2 289 35 35 PHE HB3 H 2.895 0.005 2 290 35 35 PHE HD1 H 7.354 0.002 1 291 35 35 PHE HD2 H 7.354 0.002 1 292 35 35 PHE HE1 H 7.296 0.003 1 293 35 35 PHE HE2 H 7.296 0.003 1 294 35 35 PHE HZ H 7.355 . 1 295 35 35 PHE CA C 58.241 . 1 296 35 35 PHE CB C 41.569 0.013 1 297 35 35 PHE CD1 C 131.509 . 1 298 35 35 PHE CD2 C 131.509 . 1 299 35 35 PHE CE1 C 130.341 . 1 300 35 35 PHE CE2 C 130.341 . 1 301 35 35 PHE CZ C 131.721 . 1 302 35 35 PHE N N 113.327 0.007 1 303 36 36 CYS H H 8.106 0.008 1 304 36 36 CYS HA H 4.875 0.001 1 305 36 36 CYS HB2 H 2.157 0.004 2 306 36 36 CYS HB3 H 2.630 0.003 2 307 36 36 CYS CA C 55.509 . 1 308 36 36 CYS CB C 42.749 0.016 1 309 36 36 CYS N N 117.568 0.005 1 310 37 37 ARG H H 7.526 0.003 1 311 37 37 ARG HA H 4.161 0.005 1 312 37 37 ARG HB2 H 1.764 0.001 2 313 37 37 ARG HB3 H 1.888 0.004 2 314 37 37 ARG HD2 H 3.248 0.005 1 315 37 37 ARG HG2 H 1.530 0.006 2 316 37 37 ARG HG3 H 1.602 0.005 2 317 37 37 ARG CA C 57.184 . 1 318 37 37 ARG CB C 31.560 0.015 1 319 37 37 ARG CD C 43.497 . 1 320 37 37 ARG CG C 27.081 . 1 321 37 37 ARG N N 125.986 0.005 1 stop_ save_