data_34044 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of bacteriocin BacSp222 from Staphylococcus pseudintermedius 222 ; _BMRB_accession_number 34044 _BMRB_flat_file_name bmr34044.str _Entry_type original _Submission_date 2016-09-15 _Accession_date 2016-09-15 _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 Nowakowski M. E. . 2 Ejchart A. O. . 3 Jaremko L. . . 4 Wladyka B. . . 5 Mak P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 308 "13C chemical shifts" 228 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-15 update BMRB 'update entry citation' 2017-10-19 original author 'original release' stop_ _Original_release_date 2016-09-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Spatial attributes of the four-helix bundle group of bacteriocins-the high-resolution structure of BacSp222 in solution. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29107139 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nowakowski Michal . . 2 Jaremko Lukasz . . 3 Wladyka Benedykt . . 4 Dubin Grzegorz . . 5 Ejchart Andrzej . . 6 Mak Pawel . . stop_ _Journal_abbreviation 'Int. J. Biol. Macromol.' _Journal_name_full 'International journal of biological macromolecules' _Journal_volume . _Journal_issue . _Journal_ISSN 1879-0003 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 33063 _Page_last 33065 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bacteriocin BacSp222' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Bacteriocin BacSp222' _Molecular_mass 5929.875 _Mol_thiol_state . _Details 'The first methionine is N-formylated' ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; XAGLLRFLLSKGRALYNWAK SHVGKVWEWLKSGATYEQIK EWIENALGWR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 FME 2 2 ALA 3 3 GLY 4 4 LEU 5 5 LEU 6 6 ARG 7 7 PHE 8 8 LEU 9 9 LEU 10 10 SER 11 11 LYS 12 12 GLY 13 13 ARG 14 14 ALA 15 15 LEU 16 16 TYR 17 17 ASN 18 18 TRP 19 19 ALA 20 20 LYS 21 21 SER 22 22 HIS 23 23 VAL 24 24 GLY 25 25 LYS 26 26 VAL 27 27 TRP 28 28 GLU 29 29 TRP 30 30 LEU 31 31 LYS 32 32 SER 33 33 GLY 34 34 ALA 35 35 THR 36 36 TYR 37 37 GLU 38 38 GLN 39 39 ILE 40 40 LYS 41 41 GLU 42 42 TRP 43 43 ILE 44 44 GLU 45 45 ASN 46 46 ALA 47 47 LEU 48 48 GLY 49 49 TRP 50 50 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_FME _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-FORMYLMETHIONINE _BMRB_code FME _PDB_code FME _Standard_residue_derivative . _Molecular_mass 177.221 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CN CN C . 0 . ? O1 O1 O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? SD SD S . 0 . ? CE CE C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HCN HCN H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HXT HXT 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 N CN ? ? SING N CA ? ? SING N H ? ? DOUB CN O1 ? ? SING CN HCN ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG SD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING SD CE ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 firmicutes 283734 Bacteria . Staphylococcus pseudintermedius 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 $entity_1 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 100 mM [U-100% 2H] sodium acetate, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 100 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name qMDD _Version 2.0 loop_ _Vendor _Address _Electronic_address 'V. Orekhov, V. Jaravine, M. Mayzel, K. Kazimierczuk, Swedish NMR Center, University of Gothenburg, 2004-2011' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 700 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 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_13C-edited_NOESY_(aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY (aromatic' _Sample_label $sample_1 save_ save_3D_15N-edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_13C-edited_NOESY_(aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY (aliphatic' _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 'ionic strength' 100 . mM pH 5 . pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D C(CO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 1 FME H H 8.619 0.01 1 2 1 1 FME C C 177 0.1 1 3 1 1 FME N N 130.064 0.1 1 4 1 1 FME CA C 55.914 0.1 1 5 1 1 FME CB C 31.477 0.1 1 6 1 1 FME CE C 16.259 0.1 1 7 1 1 FME CG C 32.068 0.1 1 8 1 1 FME HA H 4.197 0.01 1 9 1 1 FME HB2 H 1.973 0.01 2 10 1 1 FME HB3 H 1.586 0.01 2 11 1 1 FME HG2 H 2.418 0.01 2 12 1 1 FME HG3 H 2.297 0.01 2 13 1 1 FME HE1 H 1.345 0.01 1 14 1 1 FME HE2 H 1.345 0.01 1 15 1 1 FME HE3 H 1.345 0.01 1 16 2 2 ALA H H 8.711 0.01 1 17 2 2 ALA HA H 4.034 0.01 1 18 2 2 ALA HB H 1.438 0.01 1 19 2 2 ALA C C 181.4 0.1 1 20 2 2 ALA CA C 56.035 0.1 1 21 2 2 ALA CB C 17.752 0.1 1 22 2 2 ALA N N 121.503 0.1 1 23 3 3 GLY H H 8.601 0.01 1 24 3 3 GLY HA2 H 4.006 0.01 2 25 3 3 GLY HA3 H 3.788 0.01 2 26 3 3 GLY CA C 46.887 0.1 1 27 3 3 GLY N N 106.451 0.1 1 28 4 4 LEU H H 7.699 0.01 1 29 4 4 LEU HA H 3.082 0.01 1 30 4 4 LEU HB2 H 1.902 0.01 2 31 4 4 LEU HB3 H 1.218 0.01 2 32 4 4 LEU HG H 1.353 0.01 1 33 4 4 LEU HD1 H 0.977 0.01 2 34 4 4 LEU HD2 H 0.641 0.01 2 35 4 4 LEU C C 178.6 0.1 1 36 4 4 LEU CA C 57.416 0.1 1 37 4 4 LEU CB C 40.571 0.1 1 38 4 4 LEU CG C 27.285 0.1 1 39 4 4 LEU CD1 C 27.360 0.1 2 40 4 4 LEU CD2 C 23.016 0.1 2 41 4 4 LEU N N 124.857 0.1 1 42 5 5 LEU H H 8.641 0.01 1 43 5 5 LEU HA H 3.977 0.01 1 44 5 5 LEU HB2 H 2.079 0.01 2 45 5 5 LEU HB3 H 1.621 0.01 2 46 5 5 LEU HG H 1.813 0.01 1 47 5 5 LEU HD1 H 0.821 0.01 2 48 5 5 LEU HD2 H 0.655 0.01 2 49 5 5 LEU C C 179 0.1 1 50 5 5 LEU CA C 58.851 0.1 1 51 5 5 LEU CB C 40.821 0.1 1 52 5 5 LEU CG C 27.019 0.1 1 53 5 5 LEU CD1 C 25.711 0.1 2 54 5 5 LEU CD2 C 22.266 0.1 2 55 5 5 LEU N N 118.968 0.1 1 56 6 6 ARG H H 7.723 0.01 1 57 6 6 ARG HA H 3.997 0.01 1 58 6 6 ARG HB2 H 1.955 0.01 2 59 6 6 ARG HB3 H 1.955 0.01 2 60 6 6 ARG HG2 H 1.845 0.01 2 61 6 6 ARG HG3 H 1.635 0.01 2 62 6 6 ARG HD2 H 3.295 0.01 2 63 6 6 ARG HD3 H 3.212 0.01 2 64 6 6 ARG C C 179.1 0.1 1 65 6 6 ARG CA C 59.925 0.1 1 66 6 6 ARG CB C 30.360 0.1 1 67 6 6 ARG CG C 27.779 0.1 1 68 6 6 ARG CD C 43.512 0.1 1 69 6 6 ARG N N 118.106 0.1 1 70 7 7 PHE H H 7.800 0.01 1 71 7 7 PHE HA H 4.308 0.01 1 72 7 7 PHE HB2 H 3.290 0.01 2 73 7 7 PHE HB3 H 3.164 0.01 2 74 7 7 PHE HD1 H 7.137 0.01 3 75 7 7 PHE HD2 H 7.137 0.01 3 76 7 7 PHE HE1 H 7.231 0.01 3 77 7 7 PHE HE2 H 7.231 0.01 3 78 7 7 PHE C C 178.5 0.1 1 79 7 7 PHE CA C 60.936 0.1 1 80 7 7 PHE CB C 38.939 0.1 1 81 7 7 PHE CD1 C 132.252 0.1 3 82 7 7 PHE CD2 C 132.252 0.1 3 83 7 7 PHE CE1 C 129.664 0.1 3 84 7 7 PHE CE2 C 129.664 0.1 3 85 7 7 PHE CZ C 131.824 0.1 1 86 7 7 PHE N N 121.547 0.1 1 87 8 8 LEU H H 9.255 0.01 1 88 8 8 LEU HA H 3.634 0.01 1 89 8 8 LEU HB2 H 2.028 0.01 2 90 8 8 LEU HB3 H 1.214 0.01 2 91 8 8 LEU HG H 2.116 0.01 1 92 8 8 LEU HD1 H 0.799 0.01 2 93 8 8 LEU HD2 H 0.813 0.01 2 94 8 8 LEU C C 178.4 0.1 1 95 8 8 LEU CA C 58.090 0.1 1 96 8 8 LEU CB C 41.296 0.1 1 97 8 8 LEU CG C 26.247 0.1 1 98 8 8 LEU CD1 C 27.542 0.1 2 99 8 8 LEU CD2 C 21.268 0.1 2 100 8 8 LEU N N 120.147 0.1 1 101 9 9 LEU H H 8.442 0.01 1 102 9 9 LEU HA H 3.772 0.01 1 103 9 9 LEU HB2 H 1.628 0.01 2 104 9 9 LEU HB3 H 1.350 0.01 2 105 9 9 LEU HG H 1.294 0.01 1 106 9 9 LEU HD1 H 0.378 0.01 2 107 9 9 LEU HD2 H 0.356 0.01 2 108 9 9 LEU CA C 58.186 0.1 1 109 9 9 LEU CB C 40.998 0.1 1 110 9 9 LEU CG C 26.504 0.1 1 111 9 9 LEU CD1 C 24.712 0.1 2 112 9 9 LEU CD2 C 22.164 0.1 2 113 9 9 LEU N N 118.279 0.1 1 114 10 10 SER H H 7.375 0.01 1 115 10 10 SER HA H 4.173 0.01 1 116 10 10 SER HB2 H 3.916 0.01 1 117 10 10 SER HB3 H 3.916 0.01 1 118 10 10 SER C C 174.9 0.1 1 119 10 10 SER CA C 60.749 0.1 1 120 10 10 SER CB C 63.093 0.1 1 121 10 10 SER N N 112.631 0.1 1 122 11 11 LYS H H 7.273 0.01 1 123 11 11 LYS HA H 4.344 0.01 1 124 11 11 LYS HB2 H 1.801 0.01 2 125 11 11 LYS HB3 H 1.676 0.01 2 126 11 11 LYS HG2 H 0.979 0.01 2 127 11 11 LYS HG3 H 0.572 0.01 2 128 11 11 LYS HD2 H 1.312 0.01 1 129 11 11 LYS HD3 H 1.312 0.01 1 130 11 11 LYS HE2 H 2.694 0.01 2 131 11 11 LYS HE3 H 2.399 0.01 2 132 11 11 LYS C C 177.3 0.1 1 133 11 11 LYS CA C 54.871 0.1 1 134 11 11 LYS CB C 32.060 0.1 1 135 11 11 LYS CG C 23.202 0.1 1 136 11 11 LYS CD C 27.203 0.1 1 137 11 11 LYS CE C 42.603 0.1 1 138 11 11 LYS N N 120.132 0.1 1 139 12 12 GLY H H 8.178 0.01 1 140 12 12 GLY HA2 H 4.277 0.01 2 141 12 12 GLY HA3 H 3.934 0.01 2 142 12 12 GLY CA C 46.939 0.1 1 143 12 12 GLY N N 108.907 0.1 1 144 13 13 ARG H H 9.150 0.01 1 145 13 13 ARG HA H 3.958 0.01 1 146 13 13 ARG HB2 H 1.925 0.01 1 147 13 13 ARG HB3 H 1.925 0.01 1 148 13 13 ARG HG2 H 1.762 0.01 2 149 13 13 ARG HG3 H 1.667 0.01 2 150 13 13 ARG HD2 H 3.250 0.01 2 151 13 13 ARG HD3 H 3.209 0.01 2 152 13 13 ARG C C 177.6 0.1 1 153 13 13 ARG CA C 59.789 0.1 1 154 13 13 ARG CB C 29.557 0.1 1 155 13 13 ARG CG C 27.352 0.1 1 156 13 13 ARG CD C 42.744 0.1 1 157 13 13 ARG N N 129.320 0.1 1 158 14 14 ALA H H 9.220 0.01 1 159 14 14 ALA HA H 4.266 0.01 1 160 14 14 ALA HB H 1.607 0.01 1 161 14 14 ALA C C 180.9 0.1 1 162 14 14 ALA CA C 55.514 0.1 1 163 14 14 ALA CB C 18.902 0.1 1 164 14 14 ALA N N 119.189 0.1 1 165 15 15 LEU H H 7.363 0.01 1 166 15 15 LEU HA H 3.999 0.01 1 167 15 15 LEU HB2 H 2.146 0.01 2 168 15 15 LEU HB3 H 1.339 0.01 2 169 15 15 LEU HG H 1.527 0.01 1 170 15 15 LEU HD1 H 0.839 0.01 2 171 15 15 LEU HD2 H 0.546 0.01 2 172 15 15 LEU C C 178.2 0.1 1 173 15 15 LEU CA C 57.837 0.1 1 174 15 15 LEU CB C 42.310 0.1 1 175 15 15 LEU CG C 28.052 0.1 1 176 15 15 LEU CD1 C 26.376 0.1 2 177 15 15 LEU CD2 C 24.316 0.1 2 178 15 15 LEU N N 116.256 0.1 1 179 16 16 TYR H H 7.041 0.01 1 180 16 16 TYR HA H 3.926 0.01 1 181 16 16 TYR HB2 H 3.182 0.01 2 182 16 16 TYR HB3 H 2.679 0.01 2 183 16 16 TYR HD1 H 7.226 0.01 3 184 16 16 TYR HD2 H 7.235 0.01 3 185 16 16 TYR HE1 H 6.800 0.01 3 186 16 16 TYR HE2 H 6.800 0.01 3 187 16 16 TYR C C 176 0.1 1 188 16 16 TYR CA C 61.525 0.1 1 189 16 16 TYR CB C 39.038 0.1 1 190 16 16 TYR CD1 C 134.403 0.1 3 191 16 16 TYR CD2 C 134.422 0.1 3 192 16 16 TYR CE1 C 118.177 0.1 3 193 16 16 TYR CE2 C 118.177 0.1 3 194 16 16 TYR N N 120.070 0.1 1 195 17 17 ASN H H 9.110 0.01 1 196 17 17 ASN HA H 4.230 0.01 1 197 17 17 ASN HB2 H 2.887 0.01 1 198 17 17 ASN HB3 H 2.887 0.01 1 199 17 17 ASN C C 178.7 0.1 1 200 17 17 ASN CA C 55.617 0.1 1 201 17 17 ASN CB C 37.423 0.1 1 202 17 17 ASN N N 117.232 0.1 1 203 18 18 TRP H H 7.991 0.01 1 204 18 18 TRP HA H 4.129 0.01 1 205 18 18 TRP HB2 H 3.378 0.01 2 206 18 18 TRP HB3 H 3.271 0.01 2 207 18 18 TRP HD1 H 7.176 0.01 1 208 18 18 TRP HE1 H 10.205 0.01 1 209 18 18 TRP HZ2 H 7.509 0.01 1 210 18 18 TRP HH2 H 7.298 0.01 1 211 18 18 TRP C C 180.5 0.1 1 212 18 18 TRP CA C 62.900 0.1 1 213 18 18 TRP CB C 29.859 0.1 1 214 18 18 TRP CD1 C 127.653 0.1 1 215 18 18 TRP CZ2 C 114.761 0.1 1 216 18 18 TRP CH2 C 124.763 0.1 1 217 18 18 TRP N N 121.787 0.1 1 218 18 18 TRP NE1 N 128.198 0.1 1 219 19 19 ALA H H 8.365 0.01 1 220 19 19 ALA HA H 3.980 0.01 1 221 19 19 ALA HB H 1.426 0.01 1 222 19 19 ALA C C 179.1 0.1 1 223 19 19 ALA CA C 56.099 0.1 1 224 19 19 ALA CB C 18.486 0.1 1 225 19 19 ALA N N 122.597 0.1 1 226 20 20 LYS H H 7.984 0.01 1 227 20 20 LYS HA H 3.700 0.01 1 228 20 20 LYS HB2 H 1.579 0.01 2 229 20 20 LYS HB3 H 1.472 0.01 2 230 20 20 LYS HG2 H 1.096 0.01 2 231 20 20 LYS HG3 H 1.014 0.01 2 232 20 20 LYS HD2 H 1.314 0.01 1 233 20 20 LYS HD3 H 1.314 0.01 1 234 20 20 LYS C C 177.9 0.1 1 235 20 20 LYS CA C 58.289 0.1 1 236 20 20 LYS CB C 31.258 0.1 1 237 20 20 LYS CG C 24.298 0.1 1 238 20 20 LYS CD C 28.287 0.1 1 239 20 20 LYS N N 114.365 0.1 1 240 21 21 SER H H 7.394 0.01 1 241 21 21 SER HA H 4.314 0.01 1 242 21 21 SER HB2 H 3.565 0.01 2 243 21 21 SER HB3 H 3.659 0.01 2 244 21 21 SER C C 173.8 0.1 1 245 21 21 SER CA C 58.530 0.1 1 246 21 21 SER CB C 63.868 0.1 1 247 21 21 SER N N 111.141 0.1 1 248 22 22 HIS H H 7.306 0.01 1 249 22 22 HIS HA H 4.426 0.01 1 250 22 22 HIS HB2 H 2.489 0.01 2 251 22 22 HIS HB3 H 1.617 0.01 2 252 22 22 HIS HD2 H 6.623 0.01 1 253 22 22 HIS HE1 H 7.740 0.01 1 254 22 22 HIS C C 174.2 0.1 1 255 22 22 HIS CA C 54.613 0.1 1 256 22 22 HIS CB C 26.938 0.1 1 257 22 22 HIS CD2 C 118.349 0.1 1 258 22 22 HIS CE1 C 134.228 0.1 1 259 22 22 HIS N N 121.915 0.1 1 260 23 23 VAL H H 7.377 0.01 1 261 23 23 VAL HA H 3.538 0.01 1 262 23 23 VAL HB H 1.969 0.01 1 263 23 23 VAL HG1 H 0.977 0.01 2 264 23 23 VAL HG2 H 0.945 0.01 2 265 23 23 VAL C C 177 0.1 1 266 23 23 VAL CA C 66.712 0.1 1 267 23 23 VAL CB C 31.943 0.1 1 268 23 23 VAL CG1 C 22.150 0.1 2 269 23 23 VAL CG2 C 20.851 0.1 2 270 23 23 VAL N N 120.228 0.1 1 271 24 24 GLY H H 8.430 0.01 1 272 24 24 GLY HA2 H 3.882 0.01 2 273 24 24 GLY HA3 H 3.793 0.01 2 274 24 24 GLY CA C 47.161 0.1 1 275 24 24 GLY N N 106.766 0.1 1 276 25 25 LYS H H 7.446 0.01 1 277 25 25 LYS HA H 3.806 0.01 1 278 25 25 LYS HB2 H 1.562 0.01 2 279 25 25 LYS HB3 H 1.326 0.01 2 280 25 25 LYS HG2 H 0.935 0.01 2 281 25 25 LYS HG3 H 0.321 0.01 2 282 25 25 LYS HD2 H 1.401 0.01 1 283 25 25 LYS HD3 H 1.401 0.01 1 284 25 25 LYS HE2 H 2.801 0.01 2 285 25 25 LYS HE3 H 2.757 0.01 2 286 25 25 LYS C C 177.1 0.1 1 287 25 25 LYS CA C 57.268 0.1 1 288 25 25 LYS CB C 31.186 0.1 1 289 25 25 LYS CG C 22.917 0.1 1 290 25 25 LYS CD C 27.641 0.1 1 291 25 25 LYS CE C 41.779 0.1 1 292 25 25 LYS N N 123.035 0.1 1 293 26 26 VAL H H 7.636 0.01 1 294 26 26 VAL HA H 3.746 0.01 1 295 26 26 VAL HB H 2.071 0.01 1 296 26 26 VAL HG1 H 1.211 0.01 2 297 26 26 VAL HG2 H 1.012 0.01 2 298 26 26 VAL C C 178.4 0.1 1 299 26 26 VAL CA C 66.412 0.1 1 300 26 26 VAL CB C 31.068 0.1 1 301 26 26 VAL CG1 C 23.662 0.1 2 302 26 26 VAL CG2 C 23.909 0.1 2 303 26 26 VAL N N 116.961 0.1 1 304 27 27 TRP H H 8.865 0.01 1 305 27 27 TRP HB2 H 3.374 0.01 2 306 27 27 TRP HB3 H 3.298 0.01 2 307 27 27 TRP HD1 H 7.183 0.01 1 308 27 27 TRP HE1 H 10.017 0.01 1 309 27 27 TRP HZ2 H 6.902 0.01 1 310 27 27 TRP HH2 H 6.672 0.01 1 311 27 27 TRP C C 178.5 0.1 1 312 27 27 TRP CB C 29.851 0.1 1 313 27 27 TRP CD1 C 127.493 0.1 1 314 27 27 TRP CZ2 C 114.232 0.1 1 315 27 27 TRP CH2 C 123.752 0.1 1 316 27 27 TRP N N 119.913 0.1 1 317 27 27 TRP NE1 N 129.916 0.1 1 318 28 28 GLU H H 7.643 0.01 1 319 28 28 GLU HA H 3.961 0.01 1 320 28 28 GLU HB2 H 2.162 0.01 1 321 28 28 GLU HB3 H 2.162 0.01 1 322 28 28 GLU HG2 H 2.466 0.01 2 323 28 28 GLU HG3 H 2.236 0.01 2 324 28 28 GLU C C 180.5 0.1 1 325 28 28 GLU CA C 59.803 0.1 1 326 28 28 GLU CB C 28.870 0.1 1 327 28 28 GLU CG C 35.772 0.1 1 328 28 28 GLU N N 118.976 0.1 1 329 29 29 TRP H H 8.268 0.01 1 330 29 29 TRP HB2 H 3.938 0.01 2 331 29 29 TRP HB3 H 3.166 0.01 2 332 29 29 TRP HD1 H 7.183 0.01 1 333 29 29 TRP HE1 H 9.652 0.01 1 334 29 29 TRP HZ2 H 7.308 0.01 1 335 29 29 TRP HZ3 H 7.044 0.01 1 336 29 29 TRP HH2 H 6.814 0.01 1 337 29 29 TRP C C 180.3 0.1 1 338 29 29 TRP CB C 28.941 0.1 1 339 29 29 TRP CD1 C 124.756 0.1 1 340 29 29 TRP CZ2 C 114.454 0.1 1 341 29 29 TRP CZ3 C 121.566 0.1 1 342 29 29 TRP CH2 C 124.739 0.1 1 343 29 29 TRP N N 121.194 0.1 1 344 29 29 TRP NE1 N 128.364 0.1 1 345 30 30 LEU H H 9.181 0.01 1 346 30 30 LEU HA H 4.242 0.01 1 347 30 30 LEU HB2 H 2.075 0.01 2 348 30 30 LEU HB3 H 1.709 0.01 2 349 30 30 LEU HG H 1.770 0.01 1 350 30 30 LEU HD1 H 0.737 0.01 2 351 30 30 LEU HD2 H 0.969 0.01 2 352 30 30 LEU C C 181.8 0.1 1 353 30 30 LEU CA C 58.679 0.1 1 354 30 30 LEU CB C 42.388 0.1 1 355 30 30 LEU CG C 27.080 0.1 1 356 30 30 LEU CD1 C 25.371 0.1 2 357 30 30 LEU CD2 C 23.682 0.1 2 358 30 30 LEU N N 122.683 0.1 1 359 31 31 LYS H H 9.071 0.01 1 360 31 31 LYS HA H 4.067 0.01 1 361 31 31 LYS HB2 H 1.805 0.01 1 362 31 31 LYS HB3 H 1.805 0.01 1 363 31 31 LYS HG2 H 1.538 0.01 2 364 31 31 LYS HG3 H 1.411 0.01 2 365 31 31 LYS HD2 H 1.558 0.01 1 366 31 31 LYS HD3 H 1.558 0.01 1 367 31 31 LYS HE2 H 2.801 0.01 2 368 31 31 LYS HE3 H 2.764 0.01 2 369 31 31 LYS C C 178.1 0.1 1 370 31 31 LYS CA C 59.212 0.1 1 371 31 31 LYS CB C 31.998 0.1 1 372 31 31 LYS CG C 25.374 0.1 1 373 31 31 LYS CD C 29.162 0.1 1 374 31 31 LYS CE C 42.012 0.1 1 375 31 31 LYS N N 121.282 0.1 1 376 32 32 SER H H 7.872 0.01 1 377 32 32 SER HA H 4.598 0.01 1 378 32 32 SER HB2 H 4.299 0.01 2 379 32 32 SER HB3 H 4.221 0.01 2 380 32 32 SER C C 174.6 0.1 1 381 32 32 SER CA C 59.455 0.1 1 382 32 32 SER CB C 64.252 0.1 1 383 32 32 SER N N 113.381 0.1 1 384 33 33 GLY H H 7.921 0.01 1 385 33 33 GLY HA2 H 4.338 0.01 2 386 33 33 GLY HA3 H 3.783 0.01 2 387 33 33 GLY CA C 45.229 0.1 1 388 33 33 GLY N N 108.699 0.1 1 389 34 34 ALA H H 7.487 0.01 1 390 34 34 ALA HA H 4.363 0.01 1 391 34 34 ALA HB H 1.246 0.01 1 392 34 34 ALA C C 177.1 0.1 1 393 34 34 ALA CA C 52.450 0.1 1 394 34 34 ALA CB C 20.205 0.1 1 395 34 34 ALA N N 123.078 0.1 1 396 35 35 THR H H 8.195 0.01 1 397 35 35 THR HA H 4.192 0.01 1 398 35 35 THR HB H 4.517 0.01 1 399 35 35 THR HG2 H 1.189 0.01 1 400 35 35 THR C C 175.3 0.1 1 401 35 35 THR CA C 60.036 0.1 1 402 35 35 THR CB C 70.850 0.1 1 403 35 35 THR CG2 C 21.673 0.1 1 404 35 35 THR N N 110.443 0.1 1 405 36 36 TYR H H 8.600 0.01 1 406 36 36 TYR HA H 3.999 0.01 1 407 36 36 TYR HB2 H 2.234 0.01 2 408 36 36 TYR HB3 H 1.995 0.01 2 409 36 36 TYR HD1 H 6.486 0.01 3 410 36 36 TYR HD2 H 6.486 0.01 3 411 36 36 TYR HE1 H 6.647 0.01 3 412 36 36 TYR HE2 H 6.647 0.01 3 413 36 36 TYR C C 177.7 0.1 1 414 36 36 TYR CA C 58.008 0.1 1 415 36 36 TYR CB C 34.156 0.1 1 416 36 36 TYR CD1 C 130.845 0.1 3 417 36 36 TYR CD2 C 130.845 0.1 3 418 36 36 TYR CE1 C 118.105 0.1 3 419 36 36 TYR CE2 C 118.105 0.1 3 420 36 36 TYR N N 119.208 0.1 1 421 37 37 GLU H H 8.050 0.01 1 422 37 37 GLU HA H 3.911 0.01 1 423 37 37 GLU HB2 H 1.856 0.01 2 424 37 37 GLU HB3 H 1.746 0.01 2 425 37 37 GLU HG2 H 2.353 0.01 2 426 37 37 GLU HG3 H 2.164 0.01 2 427 37 37 GLU C C 178.5 0.1 1 428 37 37 GLU CA C 59.453 0.1 1 429 37 37 GLU CB C 28.631 0.1 1 430 37 37 GLU CG C 35.375 0.1 1 431 37 37 GLU N N 116.754 0.1 1 432 38 38 GLN H H 7.505 0.01 1 433 38 38 GLN HA H 3.234 0.01 1 434 38 38 GLN HB2 H 1.576 0.01 2 435 38 38 GLN HB3 H 0.560 0.01 2 436 38 38 GLN HG2 H 1.644 0.01 2 437 38 38 GLN HG3 H 1.386 0.01 2 438 38 38 GLN C C 176.8 0.1 1 439 38 38 GLN CA C 58.322 0.1 1 440 38 38 GLN CB C 28.337 0.1 1 441 38 38 GLN CG C 34.250 0.1 1 442 38 38 GLN N N 120.128 0.1 1 443 39 39 ILE H H 7.678 0.01 1 444 39 39 ILE HA H 2.989 0.01 1 445 39 39 ILE HB H 1.815 0.01 1 446 39 39 ILE HG12 H 1.614 0.01 2 447 39 39 ILE HG13 H 1.049 0.01 2 448 39 39 ILE HG2 H 1.238 0.01 1 449 39 39 ILE HD1 H 0.904 0.01 1 450 39 39 ILE C C 176.9 0.1 1 451 39 39 ILE CA C 65.818 0.1 1 452 39 39 ILE CB C 37.643 0.1 1 453 39 39 ILE CG1 C 30.028 0.1 1 454 39 39 ILE CG2 C 17.694 0.1 1 455 39 39 ILE CD1 C 14.709 0.1 1 456 39 39 ILE N N 117.847 0.1 1 457 40 40 LYS H H 8.292 0.01 1 458 40 40 LYS HA H 3.536 0.01 1 459 40 40 LYS HB2 H 2.133 0.01 2 460 40 40 LYS HB3 H 1.863 0.01 2 461 40 40 LYS HG2 H 1.229 0.01 1 462 40 40 LYS HG3 H 1.229 0.01 1 463 40 40 LYS HD2 H 1.606 0.01 2 464 40 40 LYS HD3 H 1.541 0.01 2 465 40 40 LYS HE2 H 2.873 0.01 2 466 40 40 LYS HE3 H 2.822 0.01 2 467 40 40 LYS C C 177.2 0.1 1 468 40 40 LYS CA C 60.715 0.1 1 469 40 40 LYS CB C 32.294 0.1 1 470 40 40 LYS CG C 24.079 0.1 1 471 40 40 LYS CD C 29.820 0.1 1 472 40 40 LYS CE C 41.492 0.1 1 473 40 40 LYS N N 119.178 0.1 1 474 41 41 GLU H H 7.455 0.01 1 475 41 41 GLU HA H 3.891 0.01 1 476 41 41 GLU HB2 H 1.829 0.01 1 477 41 41 GLU HB3 H 1.829 0.01 1 478 41 41 GLU HG2 H 2.425 0.01 2 479 41 41 GLU HG3 H 2.134 0.01 2 480 41 41 GLU C C 179.9 0.1 1 481 41 41 GLU CA C 59.145 0.1 1 482 41 41 GLU CB C 28.384 0.1 1 483 41 41 GLU CG C 35.327 0.1 1 484 41 41 GLU N N 118.044 0.1 1 485 42 42 TRP H H 8.145 0.01 1 486 42 42 TRP HA H 4.421 0.01 1 487 42 42 TRP HB2 H 2.476 0.01 2 488 42 42 TRP HB3 H 2.442 0.01 2 489 42 42 TRP HD1 H 6.770 0.01 1 490 42 42 TRP HE1 H 9.806 0.01 1 491 42 42 TRP HE3 H 5.184 0.01 1 492 42 42 TRP HZ2 H 7.171 0.01 1 493 42 42 TRP HZ3 H 6.055 0.01 1 494 42 42 TRP HH2 H 6.885 0.01 1 495 42 42 TRP C C 180.3 0.1 1 496 42 42 TRP CA C 58.000 0.1 1 497 42 42 TRP CB C 27.703 0.1 1 498 42 42 TRP CD1 C 123.859 0.1 1 499 42 42 TRP CE3 C 119.000 0.1 1 500 42 42 TRP CZ2 C 113.710 0.1 1 501 42 42 TRP CZ3 C 120.814 0.1 1 502 42 42 TRP CH2 C 124.259 0.1 1 503 42 42 TRP N N 121.632 0.1 1 504 42 42 TRP NE1 N 127.525 0.1 1 505 43 43 ILE H H 8.636 0.01 1 506 43 43 ILE HA H 2.721 0.01 1 507 43 43 ILE HB H 1.622 0.01 1 508 43 43 ILE HG12 H 0.839 0.01 2 509 43 43 ILE HG13 H 0.829 0.01 2 510 43 43 ILE HG2 H 0.503 0.01 1 511 43 43 ILE HD1 H 1.013 0.01 1 512 43 43 ILE C C 177.1 0.1 1 513 43 43 ILE CA C 66.092 0.1 1 514 43 43 ILE CB C 37.323 0.1 1 515 43 43 ILE CG1 C 28.676 0.1 1 516 43 43 ILE CG2 C 17.498 0.1 1 517 43 43 ILE CD1 C 16.268 0.1 1 518 43 43 ILE N N 123.677 0.1 1 519 44 44 GLU H H 8.236 0.01 1 520 44 44 GLU HA H 3.222 0.01 1 521 44 44 GLU HB2 H 2.271 0.01 2 522 44 44 GLU HB3 H 1.894 0.01 2 523 44 44 GLU HG2 H 2.548 0.01 2 524 44 44 GLU HG3 H 2.014 0.01 2 525 44 44 GLU C C 179.3 0.1 1 526 44 44 GLU CA C 60.353 0.1 1 527 44 44 GLU CB C 28.689 0.1 1 528 44 44 GLU CG C 36.915 0.1 1 529 44 44 GLU N N 119.333 0.1 1 530 45 45 ASN H H 8.176 0.01 1 531 45 45 ASN HA H 4.493 0.01 1 532 45 45 ASN HB2 H 2.919 0.01 2 533 45 45 ASN HB3 H 2.781 0.01 2 534 45 45 ASN C C 178.3 0.1 1 535 45 45 ASN CA C 56.169 0.1 1 536 45 45 ASN CB C 38.814 0.1 1 537 45 45 ASN N N 116.671 0.1 1 538 46 46 ALA H H 7.680 0.01 1 539 46 46 ALA HA H 3.957 0.01 1 540 46 46 ALA HB H 0.998 0.01 1 541 46 46 ALA C C 180 0.1 1 542 46 46 ALA CA C 54.967 0.1 1 543 46 46 ALA CB C 17.588 0.1 1 544 46 46 ALA N N 125.185 0.1 1 545 47 47 LEU H H 7.733 0.01 1 546 47 47 LEU HA H 3.986 0.01 1 547 47 47 LEU HB2 H 1.036 0.01 2 548 47 47 LEU HB3 H 0.924 0.01 2 549 47 47 LEU HG H 1.130 0.01 1 550 47 47 LEU HD2 H 0.416 0.01 2 551 47 47 LEU C C 177.6 0.1 1 552 47 47 LEU CA C 55.335 0.1 1 553 47 47 LEU CB C 42.328 0.1 1 554 47 47 LEU CG C 25.915 0.1 1 555 47 47 LEU CD2 C 24.621 0.1 2 556 47 47 LEU N N 116.969 0.1 1 557 48 48 GLY H H 7.777 0.01 1 558 48 48 GLY HA2 H 4.132 0.01 2 559 48 48 GLY HA3 H 3.923 0.01 2 560 48 48 GLY CA C 45.641 0.1 1 561 48 48 GLY N N 107.154 0.1 1 562 49 49 TRP H H 8.115 0.01 1 563 49 49 TRP HA H 4.704 0.01 1 564 49 49 TRP HB2 H 3.293 0.01 2 565 49 49 TRP HB3 H 3.050 0.01 2 566 49 49 TRP HD1 H 6.885 0.01 1 567 49 49 TRP HE1 H 10.041 0.01 1 568 49 49 TRP HZ2 H 7.381 0.01 1 569 49 49 TRP HH2 H 7.154 0.01 1 570 49 49 TRP C C 175.4 0.1 1 571 49 49 TRP CA C 56.645 0.1 1 572 49 49 TRP CB C 29.639 0.1 1 573 49 49 TRP CD1 C 124.756 0.1 1 574 49 49 TRP CZ2 C 114.380 0.1 1 575 49 49 TRP CH2 C 124.599 0.1 1 576 49 49 TRP N N 121.073 0.1 1 577 49 49 TRP NE1 N 127.898 0.1 1 578 50 50 ARG H H 7.711 0.01 1 579 50 50 ARG HA H 4.186 0.01 1 580 50 50 ARG HB2 H 1.801 0.01 2 581 50 50 ARG HB3 H 1.671 0.01 2 582 50 50 ARG HG2 H 1.477 0.01 1 583 50 50 ARG HG3 H 1.477 0.01 1 584 50 50 ARG HD2 H 3.223 0.01 1 585 50 50 ARG HD3 H 3.223 0.01 1 586 50 50 ARG C C 180.2 0.1 1 587 50 50 ARG CA C 56.926 0.1 1 588 50 50 ARG CB C 32.039 0.1 1 589 50 50 ARG CG C 27.051 0.1 1 590 50 50 ARG CD C 43.533 0.1 1 591 50 50 ARG N N 124.595 0.1 1 stop_ save_