data_19683 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the S-linked glycopeptide sublancin 168 ; _BMRB_accession_number 19683 _BMRB_flat_file_name bmr19683.str _Entry_type original _Submission_date 2013-12-13 _Accession_date 2013-12-13 _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 'Garcia De Gonzalo' Chantal V . 2 Zhu Lingyang . . 3 Oman Trent J. . 4 'van der Donk' Wilfred A . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 184 "13C chemical shifts" 65 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-24 update BMRB 'update entry citation' 2014-03-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the s-linked glycopeptide sublancin 168.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24405370 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Garcia De Gonzalo' Chantal V. . 2 Zhu Lingyang . . 3 Oman Trent J. . 4 'van der Donk' Wilfred A. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 9 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 796 _Page_last 801 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'S-linked glycopeptide sublancin 168' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label sublancin $sublancin entity_GLC $entity_GLC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_sublancin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sublancin _Molecular_mass 3723.305 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GLGKAQCAALWLQCASGGTI GCGGGAVACQNYRQFCR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 GLY 4 LYS 5 ALA 6 GLN 7 CYS 8 ALA 9 ALA 10 LEU 11 TRP 12 LEU 13 GLN 14 CYS 15 ALA 16 SER 17 GLY 18 GLY 19 THR 20 ILE 21 GLY 22 CYS 23 GLY 24 GLY 25 GLY 26 ALA 27 VAL 28 ALA 29 CYS 30 GLN 31 ASN 32 TYR 33 ARG 34 GLN 35 PHE 36 CYS 37 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MIJ "Nmr Structure Of The S-linked Glycopeptide Sublancin 168" 100.00 37 100.00 100.00 2.22e-15 EMBL CAB14066 "sublancin 168 lantibiotic antimicrobial precursor peptide in SPBeta prophage [Bacillus subtilis subsp. subtilis str. 168]" 100.00 56 100.00 100.00 4.26e-16 EMBL CEI57357 "bacteriocin sublancin-168 [Bacillus subtilis]" 100.00 56 100.00 100.00 4.26e-16 EMBL CEJ77782 "bacteriocin sublancin-168 [Bacillus sp.]" 100.00 56 100.00 100.00 4.26e-16 GB AAC12992 "putative lipoprotein [Bacillus phage SPbeta]" 100.00 56 100.00 100.00 4.26e-16 GB AAC63531 "sublancin 168 precursor peptide [Bacillus subtilis subsp. subtilis str. 168]" 100.00 56 100.00 100.00 4.26e-16 GB AFQ58095 "Sublancin 168 lantibiotic antimicrobial precursor peptide [Bacillus subtilis QB928]" 100.00 56 100.00 100.00 4.26e-16 GB AGG61541 "SPBc2 prophage-derived bacteriocin sublancin-168 [Bacillus subtilis subsp. subtilis 6051-HGW]" 100.00 56 100.00 100.00 4.26e-16 GB AIC40591 "sublancin 168 lantibiotic antimicrobial precursor peptide in SPBeta prophage [Bacillus subtilis subsp. subtilis str. JH642 subs" 100.00 56 100.00 100.00 4.26e-16 REF NP_046571 "putative lipoprotein [Bacillus phage SPbeta]" 100.00 56 100.00 100.00 4.26e-16 REF NP_390031 "bacteriocin sublancin-168 [Bacillus subtilis subsp. subtilis str. 168]" 100.00 56 100.00 100.00 4.26e-16 REF WP_009967544 "MULTISPECIES: SPBc2 prophage-derived bacteriocin sublancin-168 [Bacillus]" 100.00 56 100.00 100.00 4.26e-16 SP P68577 "RecName: Full=SPBc2 prophage-derived bacteriocin sublancin-168; Flags: Precursor" 100.00 56 100.00 100.00 4.26e-16 SP P68578 "RecName: Full=Bacteriocin sublancin-168; Flags: Precursor [Bacillus phage SPbeta]" 100.00 56 100.00 100.00 4.26e-16 stop_ save_ ############# # Ligands # ############# save_entity_GLC _Saveframe_category ligand _Mol_type "non-polymer (SACCHARIDE)" _Name_common entity_GLC _BMRB_code entity_GLC _PDB_code entity_GLC _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 C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 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 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? 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 H61 ? ? SING C6 H62 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? 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 $sublancin '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 _Variant _Vector_name $sublancin 'purified from the natural source' . Bacillus subtilis Bacillus subtilis . $entity_GLC 'purified from the natural source' . Bacillus subtilis 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 $sublancin 2 mM '[U-98% 13C; U-98% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sublancin 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sublancin 2 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.34 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VNMRS _Field_strength 750 _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_3 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . 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 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '3D CBCA(CO)NH' '3D HNCA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name sublancin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY H H 8.334 . . 2 1 1 GLY HA2 H 3.931 . . 3 1 1 GLY HA3 H 3.868 . . 4 1 1 GLY CA C 45.204 . . 5 1 1 GLY N N 108.203 . . 6 2 2 LEU H H 8.344 . . 7 2 2 LEU HA H 4.416 . . 8 2 2 LEU HB2 H 1.636 . . 9 2 2 LEU HB3 H 1.636 . . 10 2 2 LEU HG H 1.514 . . 11 2 2 LEU HD1 H 0.714 . . 12 2 2 LEU HD2 H 0.714 . . 13 2 2 LEU CA C 55.001 . . 14 2 2 LEU CB C 43.955 . . 15 2 2 LEU N N 121.139 . . 16 3 3 GLY H H 8.344 . . 17 3 3 GLY HA2 H 4.200 . . 18 3 3 GLY HA3 H 4.028 . . 19 3 3 GLY CA C 44.497 . . 20 3 3 GLY N N 108.320 . . 21 4 4 LYS H H 8.494 . . 22 4 4 LYS HA H 3.988 . . 23 4 4 LYS HB2 H 1.890 . . 24 4 4 LYS HB3 H 1.890 . . 25 4 4 LYS HG2 H 1.585 . . 26 4 4 LYS HG3 H 1.474 . . 27 4 4 LYS HD2 H 1.722 . . 28 4 4 LYS HD3 H 1.290 . . 29 4 4 LYS HE2 H 3.030 . . 30 4 4 LYS HE3 H 3.030 . . 31 4 4 LYS HZ H 7.385 . . 32 4 4 LYS CA C 54.781 . . 33 4 4 LYS CB C 41.1252 . . 34 4 4 LYS N N 119.456 . . 35 5 5 ALA H H 8.748 . . 36 5 5 ALA HA H 4.264 . . 37 5 5 ALA HB H 1.461 . . 38 5 5 ALA CA C 55.360 . . 39 5 5 ALA CB C 18.172 . . 40 5 5 ALA N N 121.755 . . 41 6 6 GLN H H 8.148 . . 42 6 6 GLN HA H 4.217 . . 43 6 6 GLN HB2 H 2.290 . . 44 6 6 GLN HB3 H 2.012 . . 45 6 6 GLN HG2 H 2.555 . . 46 6 6 GLN HG3 H 2.456 . . 47 6 6 GLN CA C 59.309 . . 48 6 6 GLN CB C 28.519 . . 49 6 6 GLN N N 119.671 . . 50 7 7 CYS H H 8.623 . . 51 7 7 CYS HA H 4.636 . . 52 7 7 CYS HB2 H 3.173 . . 53 7 7 CYS HB3 H 3.173 . . 54 7 7 CYS CA C 60.891 . . 55 7 7 CYS CB C 40.744 . . 56 7 7 CYS N N 119.391 . . 57 8 8 ALA H H 8.498 . . 58 8 8 ALA HA H 4.404 . . 59 8 8 ALA HB H 1.602 . . 60 8 8 ALA CA C 55.588 . . 61 8 8 ALA CB C 17.749 . . 62 8 8 ALA N N 124.035 . . 63 9 9 ALA H H 7.724 . . 64 9 9 ALA HA H 4.277 . . 65 9 9 ALA HB H 1.583 . . 66 9 9 ALA CA C 55.352 . . 67 9 9 ALA CB C 18.019 . . 68 9 9 ALA N N 120.921 . . 69 10 10 LEU H H 8.184 . . 70 10 10 LEU HA H 4.244 . . 71 10 10 LEU HB2 H 2.395 . . 72 10 10 LEU HB3 H 2.020 . . 73 10 10 LEU HG H 1.850 . . 74 10 10 LEU HD1 H 1.126 . . 75 10 10 LEU HD2 H 1.041 . . 76 10 10 LEU CA C 57.752 . . 77 10 10 LEU CB C 43.619 . . 78 10 10 LEU N N 119.961 . . 79 11 11 TRP H H 8.788 . . 80 11 11 TRP HA H 3.701 . . 81 11 11 TRP HB2 H 3.697 . . 82 11 11 TRP HB3 H 3.280 . . 83 11 11 TRP HD1 H 6.902 . . 84 11 11 TRP HE1 H 9.976 . . 85 11 11 TRP HE3 H 6.270 . . 86 11 11 TRP HZ2 H 7.352 . . 87 11 11 TRP CA C 60.555 . . 88 11 11 TRP CB C 28.132 . . 89 11 11 TRP N N 120.212 . . 90 11 11 TRP NE1 N 128.588 . . 91 12 12 LEU H H 7.733 . . 92 12 12 LEU HA H 3.803 . . 93 12 12 LEU HB2 H 1.864 . . 94 12 12 LEU HB3 H 1.685 . . 95 12 12 LEU HG H 1.849 . . 96 12 12 LEU HD1 H 0.959 . . 97 12 12 LEU HD2 H 0.959 . . 98 12 12 LEU CA C 58.041 . . 99 12 12 LEU CB C 41.819 . . 100 12 12 LEU N N 117.556 . . 101 13 13 GLN H H 7.738 . . 102 13 13 GLN HA H 3.947 . . 103 13 13 GLN HB2 H 2.153 . . 104 13 13 GLN HB3 H 1.990 . . 105 13 13 GLN HG2 H 2.517 . . 106 13 13 GLN HG3 H 2.303 . . 107 13 13 GLN HE21 H 7.597 . . 108 13 13 GLN HE22 H 6.943 . . 109 13 13 GLN CA C 58.688 . . 110 13 13 GLN CB C 29.016 . . 111 13 13 GLN N N 118.567 . . 112 13 13 GLN NE2 N 112.561 . . 113 14 14 CYS H H 8.213 . . 114 14 14 CYS HA H 4.335 . . 115 14 14 CYS HB2 H 2.564 . . 116 14 14 CYS HB3 H 2.564 . . 117 14 14 CYS CA C 57.758 . . 118 14 14 CYS CB C 38.714 . . 119 14 14 CYS N N 118.351 . . 120 15 15 ALA H H 8.173 . . 121 15 15 ALA HA H 3.766 . . 122 15 15 ALA HB H 0.717 . . 123 15 15 ALA CA C 54.049 . . 124 15 15 ALA CB C 17.783 . . 125 15 15 ALA N N 121.693 . . 126 16 16 SER H H 7.607 . . 127 16 16 SER HA H 4.337 . . 128 16 16 SER HB2 H 3.918 . . 129 16 16 SER HB3 H 3.918 . . 130 16 16 SER CA C 59.453 . . 131 16 16 SER CB C 63.733 . . 132 16 16 SER N N 111.866 . . 133 17 17 GLY H H 7.841 . . 134 17 17 GLY HA2 H 3.997 . . 135 17 17 GLY HA3 H 3.997 . . 136 17 17 GLY CA C 45.606 . . 137 17 17 GLY N N 109.738 . . 138 18 18 GLY H H 8.158 . . 139 18 18 GLY HA2 H 4.054 . . 140 18 18 GLY HA3 H 3.944 . . 141 18 18 GLY CA C 45.800 . . 142 18 18 GLY N N 108.279 . . 143 19 19 THR H H 8.064 . . 144 19 19 THR HA H 4.359 . . 145 19 19 THR HB H 4.261 . . 146 19 19 THR HG2 H 1.221 . . 147 19 19 THR CA C 62.334 . . 148 19 19 THR CB C 69.872 . . 149 19 19 THR N N 113.347 . . 150 20 20 ILE H H 8.061 . . 151 20 20 ILE HA H 4.145 . . 152 20 20 ILE HB H 1.883 . . 153 20 20 ILE HG12 H 1.512 . . 154 20 20 ILE HG13 H 1.512 . . 155 20 20 ILE HG2 H 1.206 . . 156 20 20 ILE HD1 H 0.919 . . 157 20 20 ILE CA C 61.909 . . 158 20 20 ILE CB C 38.328 . . 159 20 20 ILE N N 122.333 . . 160 21 21 GLY H H 8.423 . . 161 21 21 GLY HA2 H 4.061 . . 162 21 21 GLY HA3 H 3.899 . . 163 21 21 GLY CA C 45.302 . . 164 21 21 GLY N N 112.495 . . 165 22 22 CYS H H 8.284 . . 166 22 22 CYS HA H 4.673 . . 167 22 22 CYS HB2 H 3.274 . . 168 22 22 CYS HB3 H 3.035 . . 169 22 22 CYS CA C 61.077 . . 170 22 22 CYS CB C 33.832 . . 171 22 22 CYS N N 120.376 . . 172 23 23 GLY H H 8.656 . . 173 23 23 GLY HA2 H 4.075 . . 174 23 23 GLY HA3 H 3.957 . . 175 23 23 GLY CA C 45.985 . . 176 23 23 GLY N N 112.782 . . 177 24 24 GLY H H 8.371 . . 178 24 24 GLY HA2 H 3.986 . . 179 24 24 GLY HA3 H 3.986 . . 180 24 24 GLY CA C 45.478 . . 181 24 24 GLY N N 108.819 . . 182 25 25 GLY H H 8.397 . . 183 25 25 GLY HA2 H 3.907 . . 184 25 25 GLY HA3 H 3.907 . . 185 25 25 GLY CA C 46.140 . . 186 25 25 GLY N N 109.405 . . 187 26 26 ALA H H 8.064 . . 188 26 26 ALA HA H 4.161 . . 189 26 26 ALA HB H 1.478 . . 190 26 26 ALA CA C 54.815 . . 191 26 26 ALA CB C 18.820 . . 192 26 26 ALA N N 123.138 . . 193 27 27 VAL H H 8.102 . . 194 27 27 VAL HA H 3.775 . . 195 27 27 VAL HB H 2.059 . . 196 27 27 VAL HG1 H 1.070 . . 197 27 27 VAL HG2 H 0.965 . . 198 27 27 VAL CA C 65.836 . . 199 27 27 VAL CB C 31.908 . . 200 27 27 VAL N N 119.932 . . 201 28 28 ALA H H 8.032 . . 202 28 28 ALA HA H 4.249 . . 203 28 28 ALA HB H 1.517 . . 204 28 28 ALA CA C 55.751 . . 205 28 28 ALA CB C 18.360 . . 206 28 28 ALA N N 122.939 . . 207 29 29 CYS H H 8.278 . . 208 29 29 CYS HA H 4.452 . . 209 29 29 CYS HB2 H 3.211 . . 210 29 29 CYS HB3 H 3.082 . . 211 29 29 CYS CA C 56.997 . . 212 29 29 CYS CB C 38.880 . . 213 29 29 CYS N N 114.339 . . 214 30 30 GLN H H 8.118 . . 215 30 30 GLN HA H 4.086 . . 216 30 30 GLN HB2 H 2.208 . . 217 30 30 GLN HB3 H 2.208 . . 218 30 30 GLN HG2 H 2.417 . . 219 30 30 GLN HG3 H 2.417 . . 220 30 30 GLN HE21 H 7.416 . . 221 30 30 GLN HE22 H 6.851 . . 222 30 30 GLN CA C 59.203 . . 223 30 30 GLN CB C 28.233 . . 224 30 30 GLN N N 121.500 . . 225 30 30 GLN NE2 N 111.492 . . 226 31 31 ASN H H 8.724 . . 227 31 31 ASN HA H 4.532 . . 228 31 31 ASN HB2 H 3.008 . . 229 31 31 ASN HB3 H 2.874 . . 230 31 31 ASN HD21 H 7.417 . . 231 31 31 ASN HD22 H 7.088 . . 232 31 31 ASN CA C 59.417 . . 233 31 31 ASN CB C 38.533 . . 234 31 31 ASN N N 119.134 . . 235 31 31 ASN ND2 N 111.448 . . 236 32 32 TYR H H 8.869 . . 237 32 32 TYR HA H 3.895 . . 238 32 32 TYR HB2 H 3.362 . . 239 32 32 TYR HB3 H 3.203 . . 240 32 32 TYR HD1 H 7.270 . . 241 32 32 TYR HD2 H 7.270 . . 242 32 32 TYR HE1 H 6.886 . . 243 32 32 TYR HE2 H 6.886 . . 244 32 32 TYR CA C 62.984 . . 245 32 32 TYR CB C 38.643 . . 246 32 32 TYR N N 122.198 . . 247 33 33 ARG H H 8.068 . . 248 33 33 ARG HA H 3.904 . . 249 33 33 ARG HB2 H 2.031 . . 250 33 33 ARG HB3 H 1.956 . . 251 33 33 ARG HG2 H 1.707 . . 252 33 33 ARG HG3 H 1.707 . . 253 33 33 ARG HD2 H 3.301 . . 254 33 33 ARG HD3 H 3.229 . . 255 33 33 ARG CA C 59.299 . . 256 33 33 ARG CB C 30.135 . . 257 33 33 ARG N N 117.088 . . 258 34 34 GLN H H 7.705 . . 259 34 34 GLN HA H 3.947 . . 260 34 34 GLN HB2 H 1.688 . . 261 34 34 GLN HB3 H 1.299 . . 262 34 34 GLN HG2 H 1.822 . . 263 34 34 GLN HG3 H 1.822 . . 264 34 34 GLN HE21 H 7.284 . . 265 34 34 GLN HE22 H 6.766 . . 266 34 34 GLN CA C 58.242 . . 267 34 34 GLN CB C 29.327 . . 268 34 34 GLN N N 115.563 . . 269 34 34 GLN NE2 N 110.644 . . 270 35 35 PHE H H 7.993 . . 271 35 35 PHE HA H 4.986 . . 272 35 35 PHE HB2 H 3.339 . . 273 35 35 PHE HB3 H 2.879 . . 274 35 35 PHE CA C 58.275 . . 275 35 35 PHE CB C 41.424 . . 276 35 35 PHE N N 113.257 . . 277 36 36 CYS H H 8.095 . . 278 36 36 CYS HA H 4.857 . . 279 36 36 CYS HB2 H 2.622 . . 280 36 36 CYS HB3 H 2.162 . . 281 36 36 CYS CA C 55.826 . . 282 36 36 CYS CB C 43.065 . . 283 36 36 CYS N N 117.360 . . 284 37 37 ARG H H 7.524 . . 285 37 37 ARG HA H 4.186 . . 286 37 37 ARG HB2 H 1.893 . . 287 37 37 ARG HB3 H 1.762 . . 288 37 37 ARG HG2 H 1.603 . . 289 37 37 ARG HG3 H 1.531 . . 290 37 37 ARG CA C 57.350 . . 291 37 37 ARG N N 125.329 . . stop_ save_