data_34614 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34614 _Entry.Title ; BacSp222 bacteriocin: succinyl-K20 form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-22 _Entry.Accession_date 2021-03-22 _Entry.Last_release_date 2021-04-05 _Entry.Original_release_date 2021-04-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.14.0 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Nowakowski M. . . . 34614 2 P. Mak P. . . . 34614 3 J. Smialek J. . . . 34614 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34614 'Peptide bacteriocin' . 34614 succinylation . 34614 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34614 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 34614 '15N chemical shifts' 55 34614 '1H chemical shifts' 352 34614 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-06-28 . original BMRB . 34614 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7NYI 'BMRB Entry Tracking System' 34614 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34614 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.3390/ijms22126256 _Citation.Full_citation . _Citation.Title ; Structure, Biosynthesis, and Biological Activity of Succinylated Forms of Bacteriocin BacSp222 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6256 _Citation.Page_last 6256 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Smialek J. . . . 34614 1 2 M. Nowakowski M. . . . 34614 1 3 M. Bzowska M. . . . 34614 1 4 O. Bochenska O. . . . 34614 1 5 A. Wlizlo A. . . . 34614 1 6 A. Kozik A. . . . 34614 1 7 G. Dubin G. . . . 34614 1 8 P. Mak P. . . . 34614 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34614 _Assembly.ID 1 _Assembly.Name 'Bacteriocin BacSp222' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34614 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34614 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bacteriocin BacSp222' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XAGLLRFLLSKGRALYNWAX SHVGKVWEWLKSGATYEQIK EWIENALGWR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6028.939 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . FME . 34614 1 2 . ALA . 34614 1 3 . GLY . 34614 1 4 . LEU . 34614 1 5 . LEU . 34614 1 6 . ARG . 34614 1 7 . PHE . 34614 1 8 . LEU . 34614 1 9 . LEU . 34614 1 10 . SER . 34614 1 11 . LYS . 34614 1 12 . GLY . 34614 1 13 . ARG . 34614 1 14 . ALA . 34614 1 15 . LEU . 34614 1 16 . TYR . 34614 1 17 . ASN . 34614 1 18 . TRP . 34614 1 19 . ALA . 34614 1 20 . SLL . 34614 1 21 . SER . 34614 1 22 . HIS . 34614 1 23 . VAL . 34614 1 24 . GLY . 34614 1 25 . LYS . 34614 1 26 . VAL . 34614 1 27 . TRP . 34614 1 28 . GLU . 34614 1 29 . TRP . 34614 1 30 . LEU . 34614 1 31 . LYS . 34614 1 32 . SER . 34614 1 33 . GLY . 34614 1 34 . ALA . 34614 1 35 . THR . 34614 1 36 . TYR . 34614 1 37 . GLU . 34614 1 38 . GLN . 34614 1 39 . ILE . 34614 1 40 . LYS . 34614 1 41 . GLU . 34614 1 42 . TRP . 34614 1 43 . ILE . 34614 1 44 . GLU . 34614 1 45 . ASN . 34614 1 46 . ALA . 34614 1 47 . LEU . 34614 1 48 . GLY . 34614 1 49 . TRP . 34614 1 50 . ARG . 34614 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . FME 1 1 34614 1 . ALA 2 2 34614 1 . GLY 3 3 34614 1 . LEU 4 4 34614 1 . LEU 5 5 34614 1 . ARG 6 6 34614 1 . PHE 7 7 34614 1 . LEU 8 8 34614 1 . LEU 9 9 34614 1 . SER 10 10 34614 1 . LYS 11 11 34614 1 . GLY 12 12 34614 1 . ARG 13 13 34614 1 . ALA 14 14 34614 1 . LEU 15 15 34614 1 . TYR 16 16 34614 1 . ASN 17 17 34614 1 . TRP 18 18 34614 1 . ALA 19 19 34614 1 . SLL 20 20 34614 1 . SER 21 21 34614 1 . HIS 22 22 34614 1 . VAL 23 23 34614 1 . GLY 24 24 34614 1 . LYS 25 25 34614 1 . VAL 26 26 34614 1 . TRP 27 27 34614 1 . GLU 28 28 34614 1 . TRP 29 29 34614 1 . LEU 30 30 34614 1 . LYS 31 31 34614 1 . SER 32 32 34614 1 . GLY 33 33 34614 1 . ALA 34 34 34614 1 . THR 35 35 34614 1 . TYR 36 36 34614 1 . GLU 37 37 34614 1 . GLN 38 38 34614 1 . ILE 39 39 34614 1 . LYS 40 40 34614 1 . GLU 41 41 34614 1 . TRP 42 42 34614 1 . ILE 43 43 34614 1 . GLU 44 44 34614 1 . ASN 45 45 34614 1 . ALA 46 46 34614 1 . LEU 47 47 34614 1 . GLY 48 48 34614 1 . TRP 49 49 34614 1 . ARG 50 50 34614 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34614 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 283734 organism . 'Staphylococcus pseudintermedius' 'Staphylococcus pseudintermedius' . . Bacteria . Staphylococcus pseudintermedius . . . . . . . . . . . . . 34614 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34614 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' . . . . . . . . . . . . . . . . 34614 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FME _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FME _Chem_comp.Entry_ID 34614 _Chem_comp.ID FME _Chem_comp.Provenance PDB _Chem_comp.Name N-FORMYLMETHIONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code FME _Chem_comp.PDB_code FME _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code M _Chem_comp.Three_letter_code FME _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID MET _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H11 N O3 S' _Chem_comp.Formula_weight 177.221 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BQ9 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CSCCC(C(=O)O)NC=O SMILES 'OpenEye OEToolkits' 1.5.0 34614 FME CSCC[C@@H](C(=O)O)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34614 FME CSCC[C@H](NC=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 34614 FME CSCC[CH](NC=O)C(O)=O SMILES CACTVS 3.341 34614 FME InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 InChI InChI 1.03 34614 FME O=CNC(C(=O)O)CCSC SMILES ACDLabs 10.04 34614 FME PYUSHNKNPOHWEZ-YFKPBYRVSA-N InChIKey InChI 1.03 34614 FME stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-formamido-4-methylsulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34614 FME N-formyl-L-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 34614 FME stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 23.447 . -5.765 . 5.119 . 0.999 0.704 -1.069 1 . 34614 FME CN CN CN CN . C . . N 0 . . . 1 N N . . . . 23.308 . -6.776 . 4.291 . 2.093 0.373 -1.783 2 . 34614 FME O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 22.504 . -6.713 . 3.357 . 2.179 -0.727 -2.285 3 . 34614 FME CA CA CA CA . C . . S 0 . . . 1 N N . . . . 22.488 . -4.745 . 5.410 . -0.086 -0.264 -0.900 4 . 34614 FME CB CB CB CB . C . . N 0 . . . 1 N N . . . . 22.433 . -4.342 . 6.827 . -0.785 -0.018 0.437 5 . 34614 FME CG CG CG CG . C . . N 0 . . . 1 N N . . . . 22.198 . -5.618 . 7.751 . 0.222 -0.179 1.576 6 . 34614 FME SD SD SD SD . S . . N 0 . . . 1 N N . . . . 20.445 . -6.032 . 7.772 . -0.606 0.111 3.164 7 . 34614 FME CE CE CE CE . C . . N 0 . . . 1 N N . . . . 20.476 . -7.587 . 8.656 . 0.787 -0.138 4.297 8 . 34614 FME C C C C . C . . N 0 . . . 1 N N . . . . 22.699 . -3.530 . 4.487 . -1.080 -0.105 -2.023 9 . 34614 FME O O O O . O . . N 0 . . . 1 N N . . . . 23.804 . -3.248 . 4.077 . -1.712 -1.059 -2.408 10 . 34614 FME OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 21.633 . -2.939 . 4.043 . -1.261 1.095 -2.593 11 . 34614 FME H H H HN . H . . N 0 . . . 1 N N . . . . 24.363 . -5.772 . 5.567 . 0.930 1.584 -0.667 12 . 34614 FME HCN HCN HCN HCN . H . . N 0 . . . 1 N N . . . . 23.886 . -7.710 . 4.383 . 2.893 1.087 -1.907 13 . 34614 FME HA HA HA HA . H . . N 0 . . . 1 N N . . . . 21.489 . -5.197 . 5.204 . 0.322 -1.274 -0.917 14 . 34614 FME HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 23.338 . -3.766 . 7.132 . -1.593 -0.739 0.563 15 . 34614 FME HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 21.668 . -3.550 . 7.006 . -1.194 0.991 0.454 16 . 34614 FME HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 22.831 . -6.482 . 7.443 . 1.030 0.541 1.451 17 . 34614 FME HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 22.609 . -5.475 . 8.777 . 0.631 -1.190 1.560 18 . 34614 FME HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 19.390 . -7.843 . 8.669 . 0.450 0.003 5.324 19 . 34614 FME HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 21.148 . -8.367 . 8.230 . 1.174 -1.150 4.179 20 . 34614 FME HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 20.975 . -7.562 . 9.652 . 1.574 0.580 4.070 21 . 34614 FME HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 21.763 . -2.189 . 3.473 . -1.899 1.197 -3.313 22 . 34614 FME stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CN N N 1 . 34614 FME 2 . SING N CA N N 2 . 34614 FME 3 . SING N H N N 3 . 34614 FME 4 . DOUB CN O1 N N 4 . 34614 FME 5 . SING CN HCN N N 5 . 34614 FME 6 . SING CA CB N N 6 . 34614 FME 7 . SING CA C N N 7 . 34614 FME 8 . SING CA HA N N 8 . 34614 FME 9 . SING CB CG N N 9 . 34614 FME 10 . SING CB HB2 N N 10 . 34614 FME 11 . SING CB HB3 N N 11 . 34614 FME 12 . SING CG SD N N 12 . 34614 FME 13 . SING CG HG2 N N 13 . 34614 FME 14 . SING CG HG3 N N 14 . 34614 FME 15 . SING SD CE N N 15 . 34614 FME 16 . SING CE HE1 N N 16 . 34614 FME 17 . SING CE HE2 N N 17 . 34614 FME 18 . SING CE HE3 N N 18 . 34614 FME 19 . DOUB C O N N 19 . 34614 FME 20 . SING C OXT N N 20 . 34614 FME 21 . SING OXT HXT N N 21 . 34614 FME stop_ save_ save_chem_comp_SLL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SLL _Chem_comp.Entry_ID 34614 _Chem_comp.ID SLL _Chem_comp.Provenance PDB _Chem_comp.Name '(2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SLL _Chem_comp.PDB_code SLL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SLL _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H18N2O5/c11-7(10(16)17)3-1-2-6-12-8(13)4-5-9(14)15/h7H,1-6,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 6-N-succinyl-L-lysine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 N2 O5' _Chem_comp.Formula_weight 246.260 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3LTT _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CCNC(=O)CCC(=O)O)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 34614 SLL C(CCNC(=O)CCC(=O)O)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34614 SLL InChI=1S/C10H18N2O5/c11-7(10(16)17)3-1-2-6-12-8(13)4-5-9(14)15/h7H,1-6,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1 InChI InChI 1.03 34614 SLL N[C@@H](CCCCNC(=O)CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 34614 SLL N[CH](CCCCNC(=O)CCC(O)=O)C(O)=O SMILES CACTVS 3.370 34614 SLL O=C(O)C(N)CCCCNC(=O)CCC(=O)O SMILES ACDLabs 12.01 34614 SLL ZAFOVBXOMIXMTH-ZETCQYMHSA-N InChIKey InChI 1.03 34614 SLL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34614 SLL N~6~-(3-carboxypropanoyl)-L-lysine 'SYSTEMATIC NAME' ACDLabs 12.01 34614 SLL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 N N . . . . -13.277 . 3.582 . -71.361 . -6.032 -0.453 -0.056 1 . 34614 SLL N N N N . N . . N 0 . . . 1 N N . . . . -12.305 . 5.702 . -71.919 . -4.914 1.564 0.710 2 . 34614 SLL O O O O . O . . N 0 . . . 1 N N . . . . -14.081 . 3.553 . -72.304 . -6.681 -0.404 0.962 3 . 34614 SLL CA CA CA CA . C . . S 0 . . . 1 N N . . . . -12.771 . 4.895 . -70.799 . -4.826 0.435 -0.226 4 . 34614 SLL CB CB CB CB . C . . N 0 . . . 1 N N . . . . -13.874 . 5.730 . -70.137 . -3.557 -0.369 0.062 5 . 34614 SLL CD CD CD CD . C . . N 0 . . . 1 N N . . . . -15.440 . 5.767 . -68.125 . -1.059 -0.308 0.058 6 . 34614 SLL CE CE CE CE . C . . N 0 . . . 1 N N . . . . -15.870 . 5.111 . -66.819 . 0.169 0.557 -0.235 7 . 34614 SLL CG CG CG CG . C . . N 0 . . . 1 N N . . . . -14.382 . 4.957 . -68.872 . -2.329 0.496 -0.230 8 . 34614 SLL CK CK CK CK . C . . N 0 . . . 1 N N . . . . -18.536 . 6.494 . -64.460 . 3.846 -0.441 0.137 9 . 34614 SLL CL CL CL CL . C . . N 0 . . . 1 N N . . . . -19.813 . 5.679 . -64.653 . 5.074 0.423 -0.155 10 . 34614 SLL CP CP CP CP . C . . N 0 . . . 1 N N . . . . -20.888 . 6.086 . -63.678 . 6.325 -0.368 0.128 11 . 34614 SLL CX CX CX CX . C . . N 0 . . . 1 N N . . . . -17.409 . 5.588 . -64.968 . 2.595 0.350 -0.147 12 . 34614 SLL OX OX OX OX . O . . N 0 . . . 1 N N . . . . -16.956 . 4.638 . -64.302 . 2.678 1.493 -0.544 13 . 34614 SLL NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . -16.930 . 5.919 . -66.169 . 1.385 -0.212 0.041 14 . 34614 SLL OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 N N . . . . -20.629 . 6.213 . -62.465 . 6.242 -1.507 0.523 15 . 34614 SLL OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 N N . . . . -22.062 . 6.290 . -64.141 . 7.530 0.192 -0.059 16 . 34614 SLL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -12.808 . 2.477 . -70.772 . -6.382 -1.304 -1.034 17 . 34614 SLL H H H H . H . . N 0 . . . 1 N N . . . . -11.963 . 6.578 . -71.580 . -4.946 1.240 1.665 18 . 34614 SLL H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . -11.569 . 5.219 . -72.394 . -4.150 2.208 0.572 19 . 34614 SLL HA HA HA HA . H . . N 0 . . . 1 N N . . . . -11.999 . 4.651 . -70.054 . -4.794 0.812 -1.248 20 . 34614 SLL HB HB HB HB . H . . N 0 . . . 1 N N . . . . -13.474 . 6.711 . -69.840 . -3.547 -0.671 1.109 21 . 34614 SLL HBA HBA HBA HBA . H . . N 0 . . . 1 N N . . . . -14.705 . 5.880 . -70.843 . -3.536 -1.255 -0.572 22 . 34614 SLL HD HD HD HD . H . . N 0 . . . 1 N N . . . . -16.324 . 5.864 . -68.772 . -1.038 -1.194 -0.576 23 . 34614 SLL HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . -15.020 . 6.757 . -67.894 . -1.050 -0.609 1.105 24 . 34614 SLL HE HE HE HE . H . . N 0 . . . 1 N N . . . . -16.259 . 4.104 . -67.029 . 0.160 0.859 -1.282 25 . 34614 SLL HEA HEA HEA HEA . H . . N 0 . . . 1 N N . . . . -15.003 . 5.040 . -66.146 . 0.148 1.444 0.399 26 . 34614 SLL HG HG HG HG . H . . N 0 . . . 1 N N . . . . -14.822 . 4.001 . -69.190 . -2.338 0.798 -1.278 27 . 34614 SLL HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . -13.531 . 4.773 . -68.199 . -2.349 1.382 0.404 28 . 34614 SLL HK HK HK HK . H . . N 0 . . . 1 N N . . . . -18.576 . 7.432 . -65.033 . 3.866 -1.328 -0.497 29 . 34614 SLL HKA HKA HKA HKA . H . . N 0 . . . 1 N N . . . . -18.388 . 6.751 . -63.401 . 3.855 -0.743 1.184 30 . 34614 SLL HL HL HL HL . H . . N 0 . . . 1 N N . . . . -20.184 . 5.841 . -65.676 . 5.064 0.725 -1.203 31 . 34614 SLL HLA HLA HLA HLA . H . . N 0 . . . 1 N N . . . . -19.580 . 4.615 . -64.498 . 5.053 1.310 0.478 32 . 34614 SLL HNZ HNZ HNZ HNZ . H . . N 0 . . . 1 N N . . . . -17.292 . 6.725 . -66.638 . 1.319 -1.127 0.358 33 . 34614 SLL HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . -22.644 . 6.537 . -63.432 . 8.303 -0.355 0.137 34 . 34614 SLL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -13.185 . 1.711 . -71.189 . -7.161 -1.856 -0.878 35 . 34614 SLL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O N N 1 . 34614 SLL 2 . SING C CA N N 2 . 34614 SLL 3 . SING C OXT N N 3 . 34614 SLL 4 . SING N CA N N 4 . 34614 SLL 5 . SING CA CB N N 5 . 34614 SLL 6 . SING CB CG N N 6 . 34614 SLL 7 . SING CD CE N N 7 . 34614 SLL 8 . SING CD CG N N 8 . 34614 SLL 9 . SING CE NZ N N 9 . 34614 SLL 10 . SING CK CL N N 10 . 34614 SLL 11 . SING CK CX N N 11 . 34614 SLL 12 . SING CL CP N N 12 . 34614 SLL 13 . DOUB CP OP1 N N 13 . 34614 SLL 14 . SING CP OP2 N N 14 . 34614 SLL 15 . DOUB CX OX N N 15 . 34614 SLL 16 . SING CX NZ N N 16 . 34614 SLL 17 . SING N H N N 17 . 34614 SLL 18 . SING N H2 N N 18 . 34614 SLL 19 . SING CA HA N N 19 . 34614 SLL 20 . SING CB HB N N 20 . 34614 SLL 21 . SING CB HBA N N 21 . 34614 SLL 22 . SING CD HD N N 22 . 34614 SLL 23 . SING CD HDA N N 23 . 34614 SLL 24 . SING CE HE N N 24 . 34614 SLL 25 . SING CE HEA N N 25 . 34614 SLL 26 . SING CG HG N N 26 . 34614 SLL 27 . SING CG HGA N N 27 . 34614 SLL 28 . SING CK HK N N 28 . 34614 SLL 29 . SING CK HKA N N 29 . 34614 SLL 30 . SING CL HL N N 30 . 34614 SLL 31 . SING CL HLA N N 31 . 34614 SLL 32 . SING NZ HNZ N N 32 . 34614 SLL 33 . SING OP2 HOP2 N N 33 . 34614 SLL 34 . SING OXT HXT N N 34 . 34614 SLL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34614 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM BacSp222 bacteriocin: succinyl-K20 form, 100 mM [U-100% 2H] sodium acetate, 90 % H2O, 10 % D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BacSp222 bacteriocin: succinyl-K20 form' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34614 1 2 'sodium acetate' '[U-100% 2H]' . . . . . . 100 . . mM . . . . 34614 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 34614 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 34614 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34614 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 34614 1 pH 5 . pH 34614 1 pressure 1 . atm 34614 1 temperature 298 0.1 K 34614 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34614 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34614 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34614 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34614 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34614 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34614 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34614 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.42 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34614 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34614 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34614 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34614 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34614 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34614 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34614 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian 'Uniform NMR System' . 700 . . . 34614 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34614 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34614 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34614 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34614 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34614 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34614 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34614 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 34614 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 34614 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 34614 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34614 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 34614 1 2 '2D 1H-13C HSQC aliphatic' . . . 34614 1 3 '2D 1H-13C HSQC aromatic' . . . 34614 1 4 '2D 1H-1H TOCSY' . . . 34614 1 5 '2D 1H-15N HSQC' . . . 34614 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 FME H H 1 8.611 0.000 . 1 . . . . A 1 FME H . 34614 1 2 . 1 . 1 1 1 FME N N 15 130.182 0.000 . 1 . . . . A 1 FME N . 34614 1 3 . 1 . 1 1 1 FME CA C 13 56.018 0.000 . 1 . . . . A 1 FME CA . 34614 1 4 . 1 . 1 1 1 FME CE C 13 16.365 0.000 . 1 . . . . A 1 FME CE . 34614 1 5 . 1 . 1 1 1 FME HA H 1 4.192 0.002 . 1 . . . . A 1 FME HA . 34614 1 6 . 1 . 1 1 1 FME HE1 H 1 1.336 0.000 . 1 . . . . A 1 FME QE . 34614 1 7 . 1 . 1 1 1 FME HE2 H 1 1.336 0.000 . 1 . . . . A 1 FME QE . 34614 1 8 . 1 . 1 1 1 FME HE3 H 1 1.336 0.000 . 1 . . . . A 1 FME QE . 34614 1 9 . 1 . 1 2 2 ALA H H 1 8.707 0.001 . 1 . . . . A 2 ALA H . 34614 1 10 . 1 . 1 2 2 ALA HA H 1 4.031 0.000 . 1 . . . . A 2 ALA HA . 34614 1 11 . 1 . 1 2 2 ALA HB1 H 1 1.444 0.001 . 1 . . . . A 2 ALA HB1 . 34614 1 12 . 1 . 1 2 2 ALA HB2 H 1 1.444 0.001 . 1 . . . . A 2 ALA HB2 . 34614 1 13 . 1 . 1 2 2 ALA HB3 H 1 1.444 0.001 . 1 . . . . A 2 ALA HB3 . 34614 1 14 . 1 . 1 2 2 ALA CA C 13 56.154 0.000 . 1 . . . . A 2 ALA CA . 34614 1 15 . 1 . 1 2 2 ALA CB C 13 17.807 0.000 . 1 . . . . A 2 ALA CB . 34614 1 16 . 1 . 1 2 2 ALA N N 15 121.619 0.000 . 1 . . . . A 2 ALA N . 34614 1 17 . 1 . 1 3 3 GLY H H 1 8.576 0.004 . 1 . . . . A 3 GLY H . 34614 1 18 . 1 . 1 3 3 GLY HA2 H 1 3.800 0.006 . 2 . . . . A 3 GLY HA2 . 34614 1 19 . 1 . 1 3 3 GLY HA3 H 1 3.996 0.009 . 2 . . . . A 3 GLY HA3 . 34614 1 20 . 1 . 1 3 3 GLY CA C 13 46.865 0.019 . 1 . . . . A 3 GLY CA . 34614 1 21 . 1 . 1 3 3 GLY N N 15 106.466 0.000 . 1 . . . . A 3 GLY N . 34614 1 22 . 1 . 1 4 4 LEU H H 1 7.707 0.002 . 1 . . . . A 4 LEU H . 34614 1 23 . 1 . 1 4 4 LEU HA H 1 3.079 0.002 . 1 . . . . A 4 LEU HA . 34614 1 24 . 1 . 1 4 4 LEU HB2 H 1 1.217 0.000 . 2 . . . . A 4 LEU HB2 . 34614 1 25 . 1 . 1 4 4 LEU HB3 H 1 1.898 0.002 . 2 . . . . A 4 LEU HB3 . 34614 1 26 . 1 . 1 4 4 LEU HG H 1 1.361 0.000 . 1 . . . . A 4 LEU HG . 34614 1 27 . 1 . 1 4 4 LEU HD11 H 1 0.961 0.000 . 2 . . . . A 4 LEU HD11 . 34614 1 28 . 1 . 1 4 4 LEU HD12 H 1 0.961 0.000 . 2 . . . . A 4 LEU HD12 . 34614 1 29 . 1 . 1 4 4 LEU HD13 H 1 0.961 0.000 . 2 . . . . A 4 LEU HD13 . 34614 1 30 . 1 . 1 4 4 LEU HD21 H 1 0.633 0.000 . 2 . . . . A 4 LEU HD21 . 34614 1 31 . 1 . 1 4 4 LEU HD22 H 1 0.633 0.000 . 2 . . . . A 4 LEU HD22 . 34614 1 32 . 1 . 1 4 4 LEU HD23 H 1 0.633 0.000 . 2 . . . . A 4 LEU HD23 . 34614 1 33 . 1 . 1 4 4 LEU CA C 13 57.522 0.000 . 1 . . . . A 4 LEU CA . 34614 1 34 . 1 . 1 4 4 LEU CB C 13 40.631 0.069 . 1 . . . . A 4 LEU CB . 34614 1 35 . 1 . 1 4 4 LEU CG C 13 27.353 0.000 . 1 . . . . A 4 LEU CG . 34614 1 36 . 1 . 1 4 4 LEU CD1 C 13 27.351 0.000 . 2 . . . . A 4 LEU CD1 . 34614 1 37 . 1 . 1 4 4 LEU CD2 C 13 23.051 0.000 . 2 . . . . A 4 LEU CD2 . 34614 1 38 . 1 . 1 4 4 LEU N N 15 124.700 0.000 . 1 . . . . A 4 LEU N . 34614 1 39 . 1 . 1 5 5 LEU H H 1 8.623 0.016 . 1 . . . . A 5 LEU H . 34614 1 40 . 1 . 1 5 5 LEU HA H 1 3.966 0.005 . 1 . . . . A 5 LEU HA . 34614 1 41 . 1 . 1 5 5 LEU HB2 H 1 1.624 0.000 . 2 . . . . A 5 LEU HB2 . 34614 1 42 . 1 . 1 5 5 LEU HB3 H 1 2.070 0.000 . 2 . . . . A 5 LEU HB3 . 34614 1 43 . 1 . 1 5 5 LEU HG H 1 1.813 0.000 . 1 . . . . A 5 LEU HG . 34614 1 44 . 1 . 1 5 5 LEU HD11 H 1 0.806 0.000 . 2 . . . . A 5 LEU HD11 . 34614 1 45 . 1 . 1 5 5 LEU HD12 H 1 0.806 0.000 . 2 . . . . A 5 LEU HD12 . 34614 1 46 . 1 . 1 5 5 LEU HD13 H 1 0.806 0.000 . 2 . . . . A 5 LEU HD13 . 34614 1 47 . 1 . 1 5 5 LEU HD21 H 1 0.630 0.000 . 2 . . . . A 5 LEU HD21 . 34614 1 48 . 1 . 1 5 5 LEU HD22 H 1 0.630 0.000 . 2 . . . . A 5 LEU HD22 . 34614 1 49 . 1 . 1 5 5 LEU HD23 H 1 0.630 0.000 . 2 . . . . A 5 LEU HD23 . 34614 1 50 . 1 . 1 5 5 LEU CA C 13 58.789 0.000 . 1 . . . . A 5 LEU CA . 34614 1 51 . 1 . 1 5 5 LEU CB C 13 40.832 0.006 . 1 . . . . A 5 LEU CB . 34614 1 52 . 1 . 1 5 5 LEU CG C 13 26.990 0.000 . 1 . . . . A 5 LEU CG . 34614 1 53 . 1 . 1 5 5 LEU CD1 C 13 25.886 0.000 . 2 . . . . A 5 LEU CD1 . 34614 1 54 . 1 . 1 5 5 LEU CD2 C 13 22.173 0.000 . 2 . . . . A 5 LEU CD2 . 34614 1 55 . 1 . 1 5 5 LEU N N 15 118.920 0.000 . 1 . . . . A 5 LEU N . 34614 1 56 . 1 . 1 6 6 ARG H H 1 7.705 0.003 . 1 . . . . A 6 ARG H . 34614 1 57 . 1 . 1 6 6 ARG HA H 1 4.005 0.007 . 1 . . . . A 6 ARG HA . 34614 1 58 . 1 . 1 6 6 ARG HB2 H 1 1.963 0.000 . 1 . . . . A 6 ARG HB2 . 34614 1 59 . 1 . 1 6 6 ARG HB3 H 1 1.963 0.000 . 1 . . . . A 6 ARG HB3 . 34614 1 60 . 1 . 1 6 6 ARG HG2 H 1 1.631 0.000 . 2 . . . . A 6 ARG HG2 . 34614 1 61 . 1 . 1 6 6 ARG HG3 H 1 1.857 0.000 . 2 . . . . A 6 ARG HG3 . 34614 1 62 . 1 . 1 6 6 ARG HD2 H 1 3.218 0.000 . 2 . . . . A 6 ARG HD2 . 34614 1 63 . 1 . 1 6 6 ARG HD3 H 1 3.290 0.000 . 2 . . . . A 6 ARG HD3 . 34614 1 64 . 1 . 1 6 6 ARG CA C 13 59.930 0.000 . 1 . . . . A 6 ARG CA . 34614 1 65 . 1 . 1 6 6 ARG CB C 13 30.376 0.000 . 1 . . . . A 6 ARG CB . 34614 1 66 . 1 . 1 6 6 ARG CG C 13 27.805 0.013 . 1 . . . . A 6 ARG CG . 34614 1 67 . 1 . 1 6 6 ARG CD C 13 43.529 0.006 . 1 . . . . A 6 ARG CD . 34614 1 68 . 1 . 1 6 6 ARG N N 15 118.153 0.000 . 1 . . . . A 6 ARG N . 34614 1 69 . 1 . 1 7 7 PHE H H 1 7.772 0.000 . 1 . . . . A 7 PHE H . 34614 1 70 . 1 . 1 7 7 PHE HA H 1 4.312 0.000 . 1 . . . . A 7 PHE HA . 34614 1 71 . 1 . 1 7 7 PHE HB2 H 1 3.167 0.000 . 2 . . . . A 7 PHE HB2 . 34614 1 72 . 1 . 1 7 7 PHE HB3 H 1 3.280 0.000 . 2 . . . . A 7 PHE HB3 . 34614 1 73 . 1 . 1 7 7 PHE HD1 H 1 7.137 0.000 . 3 . . . . A 7 PHE HD1 . 34614 1 74 . 1 . 1 7 7 PHE HD2 H 1 7.137 0.000 . 3 . . . . A 7 PHE HD2 . 34614 1 75 . 1 . 1 7 7 PHE HE1 H 1 7.213 0.000 . 3 . . . . A 7 PHE HE1 . 34614 1 76 . 1 . 1 7 7 PHE HE2 H 1 7.231 0.000 . 3 . . . . A 7 PHE HE2 . 34614 1 77 . 1 . 1 7 7 PHE HZ H 1 7.205 0.000 . 1 . . . . A 7 PHE HZ . 34614 1 78 . 1 . 1 7 7 PHE CA C 13 60.941 0.000 . 1 . . . . A 7 PHE CA . 34614 1 79 . 1 . 1 7 7 PHE CB C 13 38.957 0.000 . 1 . . . . A 7 PHE CB . 34614 1 80 . 1 . 1 7 7 PHE CD1 C 13 132.252 0.000 . 3 . . . . A 7 PHE CD1 . 34614 1 81 . 1 . 1 7 7 PHE CD2 C 13 132.252 0.000 . 3 . . . . A 7 PHE CD2 . 34614 1 82 . 1 . 1 7 7 PHE CE1 C 13 129.528 0.000 . 3 . . . . A 7 PHE CE1 . 34614 1 83 . 1 . 1 7 7 PHE CE2 C 13 129.664 0.000 . 3 . . . . A 7 PHE CE2 . 34614 1 84 . 1 . 1 7 7 PHE CZ C 13 131.601 0.000 . 1 . . . . A 7 PHE CZ . 34614 1 85 . 1 . 1 7 7 PHE N N 15 121.733 0.000 . 1 . . . . A 7 PHE N . 34614 1 86 . 1 . 1 8 8 LEU H H 1 9.142 0.000 . 1 . . . . A 8 LEU H . 34614 1 87 . 1 . 1 8 8 LEU HA H 1 3.632 0.000 . 1 . . . . A 8 LEU HA . 34614 1 88 . 1 . 1 8 8 LEU HB2 H 1 1.204 0.000 . 2 . . . . A 8 LEU HB2 . 34614 1 89 . 1 . 1 8 8 LEU HB3 H 1 2.032 0.000 . 2 . . . . A 8 LEU HB3 . 34614 1 90 . 1 . 1 8 8 LEU HG H 1 2.120 0.000 . 1 . . . . A 8 LEU HG . 34614 1 91 . 1 . 1 8 8 LEU HD11 H 1 0.793 0.000 . 2 . . . . A 8 LEU HD11 . 34614 1 92 . 1 . 1 8 8 LEU HD12 H 1 0.793 0.000 . 2 . . . . A 8 LEU HD12 . 34614 1 93 . 1 . 1 8 8 LEU HD13 H 1 0.793 0.000 . 2 . . . . A 8 LEU HD13 . 34614 1 94 . 1 . 1 8 8 LEU HD21 H 1 0.806 0.000 . 2 . . . . A 8 LEU HD21 . 34614 1 95 . 1 . 1 8 8 LEU HD22 H 1 0.806 0.000 . 2 . . . . A 8 LEU HD22 . 34614 1 96 . 1 . 1 8 8 LEU HD23 H 1 0.806 0.000 . 2 . . . . A 8 LEU HD23 . 34614 1 97 . 1 . 1 8 8 LEU CA C 13 58.124 0.000 . 1 . . . . A 8 LEU CA . 34614 1 98 . 1 . 1 8 8 LEU CB C 13 41.328 0.012 . 1 . . . . A 8 LEU CB . 34614 1 99 . 1 . 1 8 8 LEU CG C 13 26.237 0.000 . 1 . . . . A 8 LEU CG . 34614 1 100 . 1 . 1 8 8 LEU CD1 C 13 27.504 0.000 . 2 . . . . A 8 LEU CD1 . 34614 1 101 . 1 . 1 8 8 LEU CD2 C 13 21.307 0.000 . 2 . . . . A 8 LEU CD2 . 34614 1 102 . 1 . 1 8 8 LEU N N 15 119.557 0.000 . 1 . . . . A 8 LEU N . 34614 1 103 . 1 . 1 9 9 LEU H H 1 8.422 0.000 . 1 . . . . A 9 LEU H . 34614 1 104 . 1 . 1 9 9 LEU HA H 1 3.779 0.000 . 1 . . . . A 9 LEU HA . 34614 1 105 . 1 . 1 9 9 LEU HB2 H 1 1.345 0.000 . 2 . . . . A 9 LEU HB2 . 34614 1 106 . 1 . 1 9 9 LEU HB3 H 1 1.618 0.000 . 2 . . . . A 9 LEU HB3 . 34614 1 107 . 1 . 1 9 9 LEU HG H 1 1.308 0.000 . 1 . . . . A 9 LEU HG . 34614 1 108 . 1 . 1 9 9 LEU HD11 H 1 0.381 0.000 . 2 . . . . A 9 LEU HD11 . 34614 1 109 . 1 . 1 9 9 LEU HD12 H 1 0.381 0.000 . 2 . . . . A 9 LEU HD12 . 34614 1 110 . 1 . 1 9 9 LEU HD13 H 1 0.381 0.000 . 2 . . . . A 9 LEU HD13 . 34614 1 111 . 1 . 1 9 9 LEU HD21 H 1 0.372 0.000 . 2 . . . . A 9 LEU HD21 . 34614 1 112 . 1 . 1 9 9 LEU HD22 H 1 0.372 0.000 . 2 . . . . A 9 LEU HD22 . 34614 1 113 . 1 . 1 9 9 LEU HD23 H 1 0.372 0.000 . 2 . . . . A 9 LEU HD23 . 34614 1 114 . 1 . 1 9 9 LEU CA C 13 58.186 0.000 . 1 . . . . A 9 LEU CA . 34614 1 115 . 1 . 1 9 9 LEU CB C 13 41.102 0.037 . 1 . . . . A 9 LEU CB . 34614 1 116 . 1 . 1 9 9 LEU CG C 13 26.563 0.000 . 1 . . . . A 9 LEU CG . 34614 1 117 . 1 . 1 9 9 LEU CD1 C 13 24.757 0.000 . 2 . . . . A 9 LEU CD1 . 34614 1 118 . 1 . 1 9 9 LEU CD2 C 13 22.365 0.000 . 2 . . . . A 9 LEU CD2 . 34614 1 119 . 1 . 1 9 9 LEU N N 15 118.384 0.000 . 1 . . . . A 9 LEU N . 34614 1 120 . 1 . 1 10 10 SER H H 1 7.374 0.000 . 1 . . . . A 10 SER H . 34614 1 121 . 1 . 1 10 10 SER HA H 1 4.168 0.000 . 1 . . . . A 10 SER HA . 34614 1 122 . 1 . 1 10 10 SER HB2 H 1 3.914 0.000 . 2 . . . . A 10 SER HB2 . 34614 1 123 . 1 . 1 10 10 SER HB3 H 1 3.942 0.000 . 2 . . . . A 10 SER HB3 . 34614 1 124 . 1 . 1 10 10 SER CA C 13 60.708 0.000 . 1 . . . . A 10 SER CA . 34614 1 125 . 1 . 1 10 10 SER CB C 13 63.073 0.006 . 1 . . . . A 10 SER CB . 34614 1 126 . 1 . 1 10 10 SER N N 15 112.734 0.000 . 1 . . . . A 10 SER N . 34614 1 127 . 1 . 1 11 11 LYS H H 1 7.253 0.000 . 1 . . . . A 11 LYS H . 34614 1 128 . 1 . 1 11 11 LYS N N 15 120.732 0.000 . 1 . . . . A 11 LYS N . 34614 1 129 . 1 . 1 12 12 GLY H H 1 8.149 0.000 . 1 . . . . A 12 GLY H . 34614 1 130 . 1 . 1 12 12 GLY HA2 H 1 3.939 0.000 . 2 . . . . A 12 GLY HA2 . 34614 1 131 . 1 . 1 12 12 GLY HA3 H 1 4.281 0.000 . 2 . . . . A 12 GLY HA3 . 34614 1 132 . 1 . 1 12 12 GLY CA C 13 46.941 0.006 . 1 . . . . A 12 GLY CA . 34614 1 133 . 1 . 1 12 12 GLY N N 15 108.523 0.000 . 1 . . . . A 12 GLY N . 34614 1 134 . 1 . 1 13 13 ARG H H 1 9.130 0.000 . 1 . . . . A 13 ARG H . 34614 1 135 . 1 . 1 13 13 ARG HA H 1 3.967 0.000 . 1 . . . . A 13 ARG HA . 34614 1 136 . 1 . 1 13 13 ARG HB2 H 1 1.922 0.000 . 1 . . . . A 13 ARG HB2 . 34614 1 137 . 1 . 1 13 13 ARG HB3 H 1 1.922 0.000 . 1 . . . . A 13 ARG HB3 . 34614 1 138 . 1 . 1 13 13 ARG HG2 H 1 1.668 0.000 . 2 . . . . A 13 ARG HG2 . 34614 1 139 . 1 . 1 13 13 ARG HG3 H 1 1.762 0.000 . 2 . . . . A 13 ARG HG3 . 34614 1 140 . 1 . 1 13 13 ARG HD2 H 1 3.199 0.000 . 2 . . . . A 13 ARG HD2 . 34614 1 141 . 1 . 1 13 13 ARG HD3 H 1 3.255 0.000 . 2 . . . . A 13 ARG HD3 . 34614 1 142 . 1 . 1 13 13 ARG CA C 13 59.717 0.000 . 1 . . . . A 13 ARG CA . 34614 1 143 . 1 . 1 13 13 ARG CB C 13 29.549 0.000 . 1 . . . . A 13 ARG CB . 34614 1 144 . 1 . 1 13 13 ARG CG C 13 27.360 0.018 . 1 . . . . A 13 ARG CG . 34614 1 145 . 1 . 1 13 13 ARG CD C 13 42.713 0.007 . 1 . . . . A 13 ARG CD . 34614 1 146 . 1 . 1 13 13 ARG N N 15 128.987 0.000 . 1 . . . . A 13 ARG N . 34614 1 147 . 1 . 1 14 14 ALA H H 1 9.207 0.000 . 1 . . . . A 14 ALA H . 34614 1 148 . 1 . 1 14 14 ALA HA H 1 4.262 0.000 . 1 . . . . A 14 ALA HA . 34614 1 149 . 1 . 1 14 14 ALA HB1 H 1 1.609 0.000 . 1 . . . . A 14 ALA HB1 . 34614 1 150 . 1 . 1 14 14 ALA HB2 H 1 1.609 0.000 . 1 . . . . A 14 ALA HB2 . 34614 1 151 . 1 . 1 14 14 ALA HB3 H 1 1.609 0.000 . 1 . . . . A 14 ALA HB3 . 34614 1 152 . 1 . 1 14 14 ALA CA C 13 55.515 0.000 . 1 . . . . A 14 ALA CA . 34614 1 153 . 1 . 1 14 14 ALA CB C 13 18.974 0.000 . 1 . . . . A 14 ALA CB . 34614 1 154 . 1 . 1 14 14 ALA N N 15 119.237 0.000 . 1 . . . . A 14 ALA N . 34614 1 155 . 1 . 1 15 15 LEU H H 1 7.365 0.000 . 1 . . . . A 15 LEU H . 34614 1 156 . 1 . 1 15 15 LEU HA H 1 3.995 0.000 . 1 . . . . A 15 LEU HA . 34614 1 157 . 1 . 1 15 15 LEU HB2 H 1 1.348 0.000 . 2 . . . . A 15 LEU HB2 . 34614 1 158 . 1 . 1 15 15 LEU HB3 H 1 2.145 0.000 . 2 . . . . A 15 LEU HB3 . 34614 1 159 . 1 . 1 15 15 LEU HG H 1 1.527 0.000 . 1 . . . . A 15 LEU HG . 34614 1 160 . 1 . 1 15 15 LEU HD11 H 1 0.834 0.000 . 2 . . . . A 15 LEU HD11 . 34614 1 161 . 1 . 1 15 15 LEU HD12 H 1 0.834 0.000 . 2 . . . . A 15 LEU HD12 . 34614 1 162 . 1 . 1 15 15 LEU HD13 H 1 0.834 0.000 . 2 . . . . A 15 LEU HD13 . 34614 1 163 . 1 . 1 15 15 LEU HD21 H 1 0.539 0.000 . 2 . . . . A 15 LEU HD21 . 34614 1 164 . 1 . 1 15 15 LEU HD22 H 1 0.539 0.000 . 2 . . . . A 15 LEU HD22 . 34614 1 165 . 1 . 1 15 15 LEU HD23 H 1 0.539 0.000 . 2 . . . . A 15 LEU HD23 . 34614 1 166 . 1 . 1 15 15 LEU CA C 13 57.835 0.000 . 1 . . . . A 15 LEU CA . 34614 1 167 . 1 . 1 15 15 LEU CB C 13 42.331 0.000 . 1 . . . . A 15 LEU CB . 34614 1 168 . 1 . 1 15 15 LEU CG C 13 28.106 0.000 . 1 . . . . A 15 LEU CG . 34614 1 169 . 1 . 1 15 15 LEU CD1 C 13 26.403 0.000 . 2 . . . . A 15 LEU CD1 . 34614 1 170 . 1 . 1 15 15 LEU CD2 C 13 24.423 0.000 . 2 . . . . A 15 LEU CD2 . 34614 1 171 . 1 . 1 15 15 LEU N N 15 116.325 0.000 . 1 . . . . A 15 LEU N . 34614 1 172 . 1 . 1 16 16 TYR H H 1 7.066 0.000 . 1 . . . . A 16 TYR H . 34614 1 173 . 1 . 1 16 16 TYR HA H 1 3.914 0.000 . 1 . . . . A 16 TYR HA . 34614 1 174 . 1 . 1 16 16 TYR HB2 H 1 2.681 0.000 . 2 . . . . A 16 TYR HB2 . 34614 1 175 . 1 . 1 16 16 TYR HB3 H 1 3.180 0.000 . 2 . . . . A 16 TYR HB3 . 34614 1 176 . 1 . 1 16 16 TYR HD1 H 1 7.204 0.000 . 3 . . . . A 16 TYR HD1 . 34614 1 177 . 1 . 1 16 16 TYR HD2 H 1 7.201 0.000 . 3 . . . . A 16 TYR HD2 . 34614 1 178 . 1 . 1 16 16 TYR HE1 H 1 6.783 0.000 . 3 . . . . A 16 TYR HE1 . 34614 1 179 . 1 . 1 16 16 TYR HE2 H 1 6.783 0.000 . 3 . . . . A 16 TYR HE2 . 34614 1 180 . 1 . 1 16 16 TYR CA C 13 61.561 0.000 . 1 . . . . A 16 TYR CA . 34614 1 181 . 1 . 1 16 16 TYR CB C 13 39.170 0.000 . 1 . . . . A 16 TYR CB . 34614 1 182 . 1 . 1 16 16 TYR CD1 C 13 134.081 0.000 . 3 . . . . A 16 TYR CD1 . 34614 1 183 . 1 . 1 16 16 TYR CD2 C 13 134.089 0.000 . 3 . . . . A 16 TYR CD2 . 34614 1 184 . 1 . 1 16 16 TYR CE1 C 13 118.331 0.000 . 3 . . . . A 16 TYR CE1 . 34614 1 185 . 1 . 1 16 16 TYR CE2 C 13 118.331 0.000 . 3 . . . . A 16 TYR CE2 . 34614 1 186 . 1 . 1 16 16 TYR N N 15 120.186 0.000 . 1 . . . . A 16 TYR N . 34614 1 187 . 1 . 1 17 17 ASN H H 1 9.133 0.000 . 1 . . . . A 17 ASN H . 34614 1 188 . 1 . 1 17 17 ASN HA H 1 4.221 0.000 . 1 . . . . A 17 ASN HA . 34614 1 189 . 1 . 1 17 17 ASN HB2 H 1 2.882 0.000 . 1 . . . . A 17 ASN HB2 . 34614 1 190 . 1 . 1 17 17 ASN HB3 H 1 2.882 0.000 . 1 . . . . A 17 ASN HB3 . 34614 1 191 . 1 . 1 17 17 ASN CA C 13 55.740 0.000 . 1 . . . . A 17 ASN CA . 34614 1 192 . 1 . 1 17 17 ASN CB C 13 37.439 0.000 . 1 . . . . A 17 ASN CB . 34614 1 193 . 1 . 1 17 17 ASN N N 15 117.274 0.000 . 1 . . . . A 17 ASN N . 34614 1 194 . 1 . 1 18 18 TRP H H 1 7.975 0.000 . 1 . . . . A 18 TRP H . 34614 1 195 . 1 . 1 18 18 TRP HA H 1 4.118 0.000 . 1 . . . . A 18 TRP HA . 34614 1 196 . 1 . 1 18 18 TRP HB2 H 1 3.277 0.000 . 2 . . . . A 18 TRP HB2 . 34614 1 197 . 1 . 1 18 18 TRP HB3 H 1 3.381 0.000 . 2 . . . . A 18 TRP HB3 . 34614 1 198 . 1 . 1 18 18 TRP HD1 H 1 7.185 0.005 . 1 . . . . A 18 TRP HD1 . 34614 1 199 . 1 . 1 18 18 TRP HE1 H 1 10.229 0.019 . 1 . . . . A 18 TRP HE1 . 34614 1 200 . 1 . 1 18 18 TRP HE3 H 1 7.177 0.000 . 1 . . . . A 18 TRP HE3 . 34614 1 201 . 1 . 1 18 18 TRP HZ2 H 1 7.526 0.003 . 1 . . . . A 18 TRP HZ2 . 34614 1 202 . 1 . 1 18 18 TRP HZ3 H 1 7.720 0.003 . 1 . . . . A 18 TRP HZ3 . 34614 1 203 . 1 . 1 18 18 TRP HH2 H 1 7.304 0.003 . 1 . . . . A 18 TRP HH2 . 34614 1 204 . 1 . 1 18 18 TRP CA C 13 62.840 0.000 . 1 . . . . A 18 TRP CA . 34614 1 205 . 1 . 1 18 18 TRP CB C 13 29.875 0.000 . 1 . . . . A 18 TRP CB . 34614 1 206 . 1 . 1 18 18 TRP CD1 C 13 127.653 0.000 . 1 . . . . A 18 TRP CD1 . 34614 1 207 . 1 . 1 18 18 TRP CE3 C 13 121.944 0.000 . 1 . . . . A 18 TRP CE3 . 34614 1 208 . 1 . 1 18 18 TRP CZ2 C 13 115.028 0.000 . 1 . . . . A 18 TRP CZ2 . 34614 1 209 . 1 . 1 18 18 TRP CZ3 C 13 121.051 0.000 . 1 . . . . A 18 TRP CZ3 . 34614 1 210 . 1 . 1 18 18 TRP CH2 C 13 124.807 0.000 . 1 . . . . A 18 TRP CH2 . 34614 1 211 . 1 . 1 18 18 TRP N N 15 121.916 0.000 . 1 . . . . A 18 TRP N . 34614 1 212 . 1 . 1 18 18 TRP NE1 N 15 128.329 0.000 . 1 . . . . A 18 TRP NE1 . 34614 1 213 . 1 . 1 19 19 ALA H H 1 8.356 0.000 . 1 . . . . A 19 ALA H . 34614 1 214 . 1 . 1 19 19 ALA HA H 1 3.980 0.000 . 1 . . . . A 19 ALA HA . 34614 1 215 . 1 . 1 19 19 ALA HB1 H 1 1.414 0.000 . 1 . . . . A 19 ALA HB1 . 34614 1 216 . 1 . 1 19 19 ALA HB2 H 1 1.414 0.000 . 1 . . . . A 19 ALA HB2 . 34614 1 217 . 1 . 1 19 19 ALA HB3 H 1 1.414 0.000 . 1 . . . . A 19 ALA HB3 . 34614 1 218 . 1 . 1 19 19 ALA CA C 13 56.129 0.000 . 1 . . . . A 19 ALA CA . 34614 1 219 . 1 . 1 19 19 ALA CB C 13 18.447 0.000 . 1 . . . . A 19 ALA CB . 34614 1 220 . 1 . 1 19 19 ALA N N 15 122.675 0.000 . 1 . . . . A 19 ALA N . 34614 1 221 . 1 . 1 20 20 SLL H H 1 7.984 0.000 . 1 . . . . A 20 SLL H . 34614 1 222 . 1 . 1 20 20 SLL N N 15 114.397 0.000 . 1 . . . . A 20 SLL N . 34614 1 223 . 1 . 1 20 20 SLL CA C 13 58.312 0.000 . 1 . . . . A 20 SLL CA . 34614 1 224 . 1 . 1 20 20 SLL CD C 13 49.460 0.000 . 1 . . . . A 20 SLL CD . 34614 1 225 . 1 . 1 20 20 SLL CE C 13 40.914 0.000 . 1 . . . . A 20 SLL CE . 34614 1 226 . 1 . 1 20 20 SLL HA H 1 3.688 0.000 . 1 . . . . A 20 SLL HA . 34614 1 227 . 1 . 1 20 20 SLL HD H 1 3.155 0.000 . 1 . . . . A 20 SLL HD . 34614 1 228 . 1 . 1 20 20 SLL HDA H 1 3.155 0.000 . 1 . . . . A 20 SLL HDA . 34614 1 229 . 1 . 1 20 20 SLL HE H 1 3.080 0.000 . 1 . . . . A 20 SLL HE . 34614 1 230 . 1 . 1 20 20 SLL HEA H 1 3.080 0.000 . 1 . . . . A 20 SLL HEA . 34614 1 231 . 1 . 1 20 20 SLL HNZ H 1 7.491 0.000 . 1 . . . . A 20 SLL HNZ . 34614 1 232 . 1 . 1 20 20 SLL NZ N 15 125.259 0.000 . 1 . . . . A 20 SLL NZ . 34614 1 233 . 1 . 1 21 21 SER H H 1 7.399 0.000 . 1 . . . . A 21 SER H . 34614 1 234 . 1 . 1 21 21 SER N N 15 111.258 0.000 . 1 . . . . A 21 SER N . 34614 1 235 . 1 . 1 22 22 HIS H H 1 7.306 0.000 . 1 . . . . A 22 HIS H . 34614 1 236 . 1 . 1 22 22 HIS HD2 H 1 6.625 0.000 . 1 . . . . A 22 HIS HD2 . 34614 1 237 . 1 . 1 22 22 HIS HE1 H 1 7.727 0.000 . 1 . . . . A 22 HIS HE1 . 34614 1 238 . 1 . 1 22 22 HIS CD2 C 13 118.508 0.000 . 1 . . . . A 22 HIS CD2 . 34614 1 239 . 1 . 1 22 22 HIS CE1 C 13 134.186 0.000 . 1 . . . . A 22 HIS CE1 . 34614 1 240 . 1 . 1 23 23 VAL H H 1 7.348 0.000 . 1 . . . . A 23 VAL H . 34614 1 241 . 1 . 1 23 23 VAL HA H 1 3.537 0.000 . 1 . . . . A 23 VAL HA . 34614 1 242 . 1 . 1 23 23 VAL HB H 1 1.976 0.000 . 1 . . . . A 23 VAL HB . 34614 1 243 . 1 . 1 23 23 VAL HG11 H 1 0.979 0.000 . 2 . . . . A 23 VAL HG11 . 34614 1 244 . 1 . 1 23 23 VAL HG12 H 1 0.979 0.000 . 2 . . . . A 23 VAL HG12 . 34614 1 245 . 1 . 1 23 23 VAL HG13 H 1 0.979 0.000 . 2 . . . . A 23 VAL HG13 . 34614 1 246 . 1 . 1 23 23 VAL HG21 H 1 0.956 0.000 . 2 . . . . A 23 VAL HG21 . 34614 1 247 . 1 . 1 23 23 VAL HG22 H 1 0.956 0.000 . 2 . . . . A 23 VAL HG22 . 34614 1 248 . 1 . 1 23 23 VAL HG23 H 1 0.956 0.000 . 2 . . . . A 23 VAL HG23 . 34614 1 249 . 1 . 1 23 23 VAL CA C 13 66.741 0.000 . 1 . . . . A 23 VAL CA . 34614 1 250 . 1 . 1 23 23 VAL CB C 13 31.957 0.000 . 1 . . . . A 23 VAL CB . 34614 1 251 . 1 . 1 23 23 VAL CG1 C 13 22.210 0.000 . 2 . . . . A 23 VAL CG1 . 34614 1 252 . 1 . 1 23 23 VAL CG2 C 13 20.893 0.000 . 2 . . . . A 23 VAL CG2 . 34614 1 253 . 1 . 1 23 23 VAL N N 15 120.356 0.000 . 1 . . . . A 23 VAL N . 34614 1 254 . 1 . 1 24 24 GLY H H 1 8.438 0.000 . 1 . . . . A 24 GLY H . 34614 1 255 . 1 . 1 24 24 GLY HA2 H 1 3.795 0.000 . 2 . . . . A 24 GLY HA2 . 34614 1 256 . 1 . 1 24 24 GLY HA3 H 1 3.889 0.000 . 2 . . . . A 24 GLY HA3 . 34614 1 257 . 1 . 1 24 24 GLY CA C 13 47.147 0.013 . 1 . . . . A 24 GLY CA . 34614 1 258 . 1 . 1 24 24 GLY N N 15 106.947 0.000 . 1 . . . . A 24 GLY N . 34614 1 259 . 1 . 1 25 25 LYS H H 1 7.430 0.000 . 1 . . . . A 25 LYS H . 34614 1 260 . 1 . 1 25 25 LYS HA H 1 3.807 0.000 . 1 . . . . A 25 LYS HA . 34614 1 261 . 1 . 1 25 25 LYS HB2 H 1 1.333 0.000 . 2 . . . . A 25 LYS HB2 . 34614 1 262 . 1 . 1 25 25 LYS HB3 H 1 1.574 0.000 . 2 . . . . A 25 LYS HB3 . 34614 1 263 . 1 . 1 25 25 LYS HG2 H 1 0.332 0.000 . 2 . . . . A 25 LYS HG2 . 34614 1 264 . 1 . 1 25 25 LYS HG3 H 1 0.916 0.000 . 2 . . . . A 25 LYS HG3 . 34614 1 265 . 1 . 1 25 25 LYS HD2 H 1 1.405 0.000 . 1 . . . . A 25 LYS HD2 . 34614 1 266 . 1 . 1 25 25 LYS HD3 H 1 1.405 0.000 . 1 . . . . A 25 LYS HD3 . 34614 1 267 . 1 . 1 25 25 LYS HE2 H 1 2.760 0.000 . 2 . . . . A 25 LYS HE2 . 34614 1 268 . 1 . 1 25 25 LYS HE3 H 1 2.810 0.000 . 2 . . . . A 25 LYS HE3 . 34614 1 269 . 1 . 1 25 25 LYS CA C 13 57.321 0.000 . 1 . . . . A 25 LYS CA . 34614 1 270 . 1 . 1 25 25 LYS CB C 13 31.261 0.006 . 1 . . . . A 25 LYS CB . 34614 1 271 . 1 . 1 25 25 LYS CG C 13 22.888 0.000 . 1 . . . . A 25 LYS CG . 34614 1 272 . 1 . 1 25 25 LYS CD C 13 27.654 0.000 . 1 . . . . A 25 LYS CD . 34614 1 273 . 1 . 1 25 25 LYS CE C 13 41.842 0.000 . 1 . . . . A 25 LYS CE . 34614 1 274 . 1 . 1 25 25 LYS N N 15 122.984 0.000 . 1 . . . . A 25 LYS N . 34614 1 275 . 1 . 1 26 26 VAL H H 1 7.633 0.000 . 1 . . . . A 26 VAL H . 34614 1 276 . 1 . 1 26 26 VAL HA H 1 3.732 0.000 . 1 . . . . A 26 VAL HA . 34614 1 277 . 1 . 1 26 26 VAL HB H 1 2.070 0.000 . 1 . . . . A 26 VAL HB . 34614 1 278 . 1 . 1 26 26 VAL HG11 H 1 1.189 0.000 . 2 . . . . A 26 VAL HG11 . 34614 1 279 . 1 . 1 26 26 VAL HG12 H 1 1.189 0.000 . 2 . . . . A 26 VAL HG12 . 34614 1 280 . 1 . 1 26 26 VAL HG13 H 1 1.189 0.000 . 2 . . . . A 26 VAL HG13 . 34614 1 281 . 1 . 1 26 26 VAL HG21 H 1 0.994 0.000 . 2 . . . . A 26 VAL HG21 . 34614 1 282 . 1 . 1 26 26 VAL HG22 H 1 0.994 0.000 . 2 . . . . A 26 VAL HG22 . 34614 1 283 . 1 . 1 26 26 VAL HG23 H 1 0.994 0.000 . 2 . . . . A 26 VAL HG23 . 34614 1 284 . 1 . 1 26 26 VAL CA C 13 66.440 0.000 . 1 . . . . A 26 VAL CA . 34614 1 285 . 1 . 1 26 26 VAL CB C 13 31.104 0.000 . 1 . . . . A 26 VAL CB . 34614 1 286 . 1 . 1 26 26 VAL CG1 C 13 23.615 0.000 . 2 . . . . A 26 VAL CG1 . 34614 1 287 . 1 . 1 26 26 VAL CG2 C 13 23.941 0.000 . 2 . . . . A 26 VAL CG2 . 34614 1 288 . 1 . 1 26 26 VAL N N 15 117.098 0.000 . 1 . . . . A 26 VAL N . 34614 1 289 . 1 . 1 27 27 TRP H H 1 8.864 0.000 . 1 . . . . A 27 TRP H . 34614 1 290 . 1 . 1 27 27 TRP HB2 H 1 3.293 0.000 . 2 . . . . A 27 TRP HB2 . 34614 1 291 . 1 . 1 27 27 TRP HB3 H 1 3.377 0.000 . 2 . . . . A 27 TRP HB3 . 34614 1 292 . 1 . 1 27 27 TRP HD1 H 1 7.183 0.000 . 1 . . . . A 27 TRP HD1 . 34614 1 293 . 1 . 1 27 27 TRP HE1 H 1 10.006 0.003 . 1 . . . . A 27 TRP HE1 . 34614 1 294 . 1 . 1 27 27 TRP HE3 H 1 6.731 0.004 . 1 . . . . A 27 TRP HE3 . 34614 1 295 . 1 . 1 27 27 TRP HZ2 H 1 6.901 0.002 . 1 . . . . A 27 TRP HZ2 . 34614 1 296 . 1 . 1 27 27 TRP HZ3 H 1 6.981 0.002 . 1 . . . . A 27 TRP HZ3 . 34614 1 297 . 1 . 1 27 27 TRP HH2 H 1 6.680 0.003 . 1 . . . . A 27 TRP HH2 . 34614 1 298 . 1 . 1 27 27 TRP CB C 13 29.868 0.007 . 1 . . . . A 27 TRP CB . 34614 1 299 . 1 . 1 27 27 TRP CD1 C 13 127.493 0.000 . 1 . . . . A 27 TRP CD1 . 34614 1 300 . 1 . 1 27 27 TRP CE3 C 13 119.611 0.000 . 1 . . . . A 27 TRP CE3 . 34614 1 301 . 1 . 1 27 27 TRP CZ2 C 13 114.345 0.000 . 1 . . . . A 27 TRP CZ2 . 34614 1 302 . 1 . 1 27 27 TRP CZ3 C 13 120.370 0.000 . 1 . . . . A 27 TRP CZ3 . 34614 1 303 . 1 . 1 27 27 TRP CH2 C 13 123.752 0.000 . 1 . . . . A 27 TRP CH2 . 34614 1 304 . 1 . 1 27 27 TRP N N 15 119.963 0.000 . 1 . . . . A 27 TRP N . 34614 1 305 . 1 . 1 27 27 TRP NE1 N 15 129.999 0.000 . 1 . . . . A 27 TRP NE1 . 34614 1 306 . 1 . 1 28 28 GLU H H 1 7.643 0.000 . 1 . . . . A 28 GLU H . 34614 1 307 . 1 . 1 28 28 GLU HA H 1 3.967 0.000 . 1 . . . . A 28 GLU HA . 34614 1 308 . 1 . 1 28 28 GLU HB2 H 1 2.167 0.000 . 1 . . . . A 28 GLU HB2 . 34614 1 309 . 1 . 1 28 28 GLU HB3 H 1 2.167 0.000 . 1 . . . . A 28 GLU HB3 . 34614 1 310 . 1 . 1 28 28 GLU HG2 H 1 2.242 0.000 . 2 . . . . A 28 GLU HG2 . 34614 1 311 . 1 . 1 28 28 GLU HG3 H 1 2.468 0.000 . 2 . . . . A 28 GLU HG3 . 34614 1 312 . 1 . 1 28 28 GLU CA C 13 59.855 0.000 . 1 . . . . A 28 GLU CA . 34614 1 313 . 1 . 1 28 28 GLU CB C 13 28.884 0.000 . 1 . . . . A 28 GLU CB . 34614 1 314 . 1 . 1 28 28 GLU CG C 13 35.783 0.025 . 1 . . . . A 28 GLU CG . 34614 1 315 . 1 . 1 28 28 GLU N N 15 119.054 0.000 . 1 . . . . A 28 GLU N . 34614 1 316 . 1 . 1 29 29 TRP H H 1 8.280 0.000 . 1 . . . . A 29 TRP H . 34614 1 317 . 1 . 1 29 29 TRP HB2 H 1 3.183 0.000 . 2 . . . . A 29 TRP HB2 . 34614 1 318 . 1 . 1 29 29 TRP HB3 H 1 3.964 0.000 . 2 . . . . A 29 TRP HB3 . 34614 1 319 . 1 . 1 29 29 TRP HD1 H 1 7.186 0.004 . 1 . . . . A 29 TRP HD1 . 34614 1 320 . 1 . 1 29 29 TRP HE1 H 1 9.651 0.002 . 1 . . . . A 29 TRP HE1 . 34614 1 321 . 1 . 1 29 29 TRP HE3 H 1 7.655 0.005 . 1 . . . . A 29 TRP HE3 . 34614 1 322 . 1 . 1 29 29 TRP HZ2 H 1 7.310 0.003 . 1 . . . . A 29 TRP HZ2 . 34614 1 323 . 1 . 1 29 29 TRP HZ3 H 1 7.042 0.005 . 1 . . . . A 29 TRP HZ3 . 34614 1 324 . 1 . 1 29 29 TRP HH2 H 1 6.836 0.004 . 1 . . . . A 29 TRP HH2 . 34614 1 325 . 1 . 1 29 29 TRP CB C 13 28.903 0.043 . 1 . . . . A 29 TRP CB . 34614 1 326 . 1 . 1 29 29 TRP CD1 C 13 124.860 0.000 . 1 . . . . A 29 TRP CD1 . 34614 1 327 . 1 . 1 29 29 TRP CE3 C 13 120.324 0.000 . 1 . . . . A 29 TRP CE3 . 34614 1 328 . 1 . 1 29 29 TRP CZ2 C 13 114.614 0.000 . 1 . . . . A 29 TRP CZ2 . 34614 1 329 . 1 . 1 29 29 TRP CZ3 C 13 121.419 0.000 . 1 . . . . A 29 TRP CZ3 . 34614 1 330 . 1 . 1 29 29 TRP CH2 C 13 124.767 0.000 . 1 . . . . A 29 TRP CH2 . 34614 1 331 . 1 . 1 29 29 TRP N N 15 121.359 0.000 . 1 . . . . A 29 TRP N . 34614 1 332 . 1 . 1 29 29 TRP NE1 N 15 128.439 0.000 . 1 . . . . A 29 TRP NE1 . 34614 1 333 . 1 . 1 30 30 LEU H H 1 9.178 0.000 . 1 . . . . A 30 LEU H . 34614 1 334 . 1 . 1 30 30 LEU HA H 1 4.243 0.000 . 1 . . . . A 30 LEU HA . 34614 1 335 . 1 . 1 30 30 LEU HB2 H 1 1.709 0.000 . 2 . . . . A 30 LEU HB2 . 34614 1 336 . 1 . 1 30 30 LEU HB3 H 1 2.070 0.000 . 2 . . . . A 30 LEU HB3 . 34614 1 337 . 1 . 1 30 30 LEU HG H 1 1.756 0.000 . 1 . . . . A 30 LEU HG . 34614 1 338 . 1 . 1 30 30 LEU HD11 H 1 0.724 0.000 . 2 . . . . A 30 LEU HD11 . 34614 1 339 . 1 . 1 30 30 LEU HD12 H 1 0.724 0.000 . 2 . . . . A 30 LEU HD12 . 34614 1 340 . 1 . 1 30 30 LEU HD13 H 1 0.724 0.000 . 2 . . . . A 30 LEU HD13 . 34614 1 341 . 1 . 1 30 30 LEU HD21 H 1 0.956 0.000 . 2 . . . . A 30 LEU HD21 . 34614 1 342 . 1 . 1 30 30 LEU HD22 H 1 0.956 0.000 . 2 . . . . A 30 LEU HD22 . 34614 1 343 . 1 . 1 30 30 LEU HD23 H 1 0.956 0.000 . 2 . . . . A 30 LEU HD23 . 34614 1 344 . 1 . 1 30 30 LEU CA C 13 58.738 0.000 . 1 . . . . A 30 LEU CA . 34614 1 345 . 1 . 1 30 30 LEU CB C 13 42.418 0.013 . 1 . . . . A 30 LEU CB . 34614 1 346 . 1 . 1 30 30 LEU CG C 13 27.115 0.000 . 1 . . . . A 30 LEU CG . 34614 1 347 . 1 . 1 30 30 LEU CD1 C 13 25.359 0.000 . 2 . . . . A 30 LEU CD1 . 34614 1 348 . 1 . 1 30 30 LEU CD2 C 13 23.678 0.000 . 2 . . . . A 30 LEU CD2 . 34614 1 349 . 1 . 1 30 30 LEU N N 15 122.764 0.000 . 1 . . . . A 30 LEU N . 34614 1 350 . 1 . 1 31 31 LYS H H 1 9.081 0.000 . 1 . . . . A 31 LYS H . 34614 1 351 . 1 . 1 31 31 LYS HA H 1 4.083 0.000 . 1 . . . . A 31 LYS HA . 34614 1 352 . 1 . 1 31 31 LYS HB2 H 1 1.803 0.000 . 1 . . . . A 31 LYS HB2 . 34614 1 353 . 1 . 1 31 31 LYS HB3 H 1 1.803 0.000 . 1 . . . . A 31 LYS HB3 . 34614 1 354 . 1 . 1 31 31 LYS HG2 H 1 1.402 0.000 . 2 . . . . A 31 LYS HG2 . 34614 1 355 . 1 . 1 31 31 LYS HG3 H 1 1.581 0.000 . 2 . . . . A 31 LYS HG3 . 34614 1 356 . 1 . 1 31 31 LYS HD2 H 1 1.562 0.000 . 1 . . . . A 31 LYS HD2 . 34614 1 357 . 1 . 1 31 31 LYS HD3 H 1 1.562 0.000 . 1 . . . . A 31 LYS HD3 . 34614 1 358 . 1 . 1 31 31 LYS HE2 H 1 2.769 0.000 . 2 . . . . A 31 LYS HE2 . 34614 1 359 . 1 . 1 31 31 LYS HE3 H 1 2.810 0.000 . 2 . . . . A 31 LYS HE3 . 34614 1 360 . 1 . 1 31 31 LYS CA C 13 59.215 0.000 . 1 . . . . A 31 LYS CA . 34614 1 361 . 1 . 1 31 31 LYS CB C 13 32.020 0.000 . 1 . . . . A 31 LYS CB . 34614 1 362 . 1 . 1 31 31 LYS CG C 13 25.591 0.006 . 1 . . . . A 31 LYS CG . 34614 1 363 . 1 . 1 31 31 LYS CD C 13 29.197 0.000 . 1 . . . . A 31 LYS CD . 34614 1 364 . 1 . 1 31 31 LYS CE C 13 42.106 0.012 . 1 . . . . A 31 LYS CE . 34614 1 365 . 1 . 1 31 31 LYS N N 15 121.268 0.000 . 1 . . . . A 31 LYS N . 34614 1 366 . 1 . 1 32 32 SER H H 1 7.883 0.000 . 1 . . . . A 32 SER H . 34614 1 367 . 1 . 1 32 32 SER HA H 1 4.597 0.000 . 1 . . . . A 32 SER HA . 34614 1 368 . 1 . 1 32 32 SER HB2 H 1 4.215 0.000 . 2 . . . . A 32 SER HB2 . 34614 1 369 . 1 . 1 32 32 SER HB3 H 1 4.296 0.000 . 2 . . . . A 32 SER HB3 . 34614 1 370 . 1 . 1 32 32 SER CA C 13 59.428 0.000 . 1 . . . . A 32 SER CA . 34614 1 371 . 1 . 1 32 32 SER CB C 13 64.245 0.000 . 1 . . . . A 32 SER CB . 34614 1 372 . 1 . 1 32 32 SER N N 15 113.510 0.000 . 1 . . . . A 32 SER N . 34614 1 373 . 1 . 1 33 33 GLY H H 1 7.921 0.000 . 1 . . . . A 33 GLY H . 34614 1 374 . 1 . 1 33 33 GLY HA2 H 1 3.788 0.000 . 2 . . . . A 33 GLY HA2 . 34614 1 375 . 1 . 1 33 33 GLY HA3 H 1 4.340 0.000 . 2 . . . . A 33 GLY HA3 . 34614 1 376 . 1 . 1 33 33 GLY CA C 13 45.310 0.006 . 1 . . . . A 33 GLY CA . 34614 1 377 . 1 . 1 33 33 GLY N N 15 108.699 0.000 . 1 . . . . A 33 GLY N . 34614 1 378 . 1 . 1 34 34 ALA H H 1 7.502 0.000 . 1 . . . . A 34 ALA H . 34614 1 379 . 1 . 1 34 34 ALA HA H 1 4.362 0.000 . 1 . . . . A 34 ALA HA . 34614 1 380 . 1 . 1 34 34 ALA HB1 H 1 1.251 0.000 . 1 . . . . A 34 ALA HB1 . 34614 1 381 . 1 . 1 34 34 ALA HB2 H 1 1.251 0.000 . 1 . . . . A 34 ALA HB2 . 34614 1 382 . 1 . 1 34 34 ALA HB3 H 1 1.251 0.000 . 1 . . . . A 34 ALA HB3 . 34614 1 383 . 1 . 1 34 34 ALA CA C 13 52.479 0.000 . 1 . . . . A 34 ALA CA . 34614 1 384 . 1 . 1 34 34 ALA CB C 13 20.241 0.000 . 1 . . . . A 34 ALA CB . 34614 1 385 . 1 . 1 34 34 ALA N N 15 123.174 0.000 . 1 . . . . A 34 ALA N . 34614 1 386 . 1 . 1 35 35 THR H H 1 8.174 0.000 . 1 . . . . A 35 THR H . 34614 1 387 . 1 . 1 35 35 THR HA H 1 4.196 0.000 . 1 . . . . A 35 THR HA . 34614 1 388 . 1 . 1 35 35 THR HB H 1 4.513 0.000 . 1 . . . . A 35 THR HB . 34614 1 389 . 1 . 1 35 35 THR HG21 H 1 1.189 0.000 . 1 . . . . A 35 THR HG21 . 34614 1 390 . 1 . 1 35 35 THR HG22 H 1 1.189 0.000 . 1 . . . . A 35 THR HG22 . 34614 1 391 . 1 . 1 35 35 THR HG23 H 1 1.189 0.000 . 1 . . . . A 35 THR HG23 . 34614 1 392 . 1 . 1 35 35 THR CA C 13 60.055 0.000 . 1 . . . . A 35 THR CA . 34614 1 393 . 1 . 1 35 35 THR CB C 13 70.868 0.000 . 1 . . . . A 35 THR CB . 34614 1 394 . 1 . 1 35 35 THR CG2 C 13 21.721 0.000 . 1 . . . . A 35 THR CG2 . 34614 1 395 . 1 . 1 35 35 THR N N 15 110.522 0.000 . 1 . . . . A 35 THR N . 34614 1 396 . 1 . 1 36 36 TYR H H 1 8.612 0.000 . 1 . . . . A 36 TYR H . 34614 1 397 . 1 . 1 36 36 TYR HA H 1 3.995 0.000 . 1 . . . . A 36 TYR HA . 34614 1 398 . 1 . 1 36 36 TYR HB2 H 1 2.026 0.000 . 2 . . . . A 36 TYR HB2 . 34614 1 399 . 1 . 1 36 36 TYR HB3 H 1 2.252 0.000 . 2 . . . . A 36 TYR HB3 . 34614 1 400 . 1 . 1 36 36 TYR HD1 H 1 6.486 0.000 . 3 . . . . A 36 TYR HD1 . 34614 1 401 . 1 . 1 36 36 TYR HD2 H 1 6.486 0.000 . 3 . . . . A 36 TYR HD2 . 34614 1 402 . 1 . 1 36 36 TYR HE1 H 1 6.638 0.000 . 3 . . . . A 36 TYR HE1 . 34614 1 403 . 1 . 1 36 36 TYR HE2 H 1 6.638 0.000 . 3 . . . . A 36 TYR HE2 . 34614 1 404 . 1 . 1 36 36 TYR CA C 13 58.061 0.000 . 1 . . . . A 36 TYR CA . 34614 1 405 . 1 . 1 36 36 TYR CB C 13 34.240 0.000 . 1 . . . . A 36 TYR CB . 34614 1 406 . 1 . 1 36 36 TYR CD1 C 13 130.845 0.000 . 3 . . . . A 36 TYR CD1 . 34614 1 407 . 1 . 1 36 36 TYR CD2 C 13 130.845 0.000 . 3 . . . . A 36 TYR CD2 . 34614 1 408 . 1 . 1 36 36 TYR CE1 C 13 118.273 0.000 . 3 . . . . A 36 TYR CE1 . 34614 1 409 . 1 . 1 36 36 TYR CE2 C 13 118.273 0.000 . 3 . . . . A 36 TYR CE2 . 34614 1 410 . 1 . 1 36 36 TYR N N 15 119.487 0.000 . 1 . . . . A 36 TYR N . 34614 1 411 . 1 . 1 37 37 GLU H H 1 8.133 0.000 . 1 . . . . A 37 GLU H . 34614 1 412 . 1 . 1 37 37 GLU HA H 1 3.886 0.000 . 1 . . . . A 37 GLU HA . 34614 1 413 . 1 . 1 37 37 GLU HB2 H 1 1.740 0.000 . 2 . . . . A 37 GLU HB2 . 34614 1 414 . 1 . 1 37 37 GLU HB3 H 1 1.819 0.000 . 2 . . . . A 37 GLU HB3 . 34614 1 415 . 1 . 1 37 37 GLU HG2 H 1 2.180 0.000 . 2 . . . . A 37 GLU HG2 . 34614 1 416 . 1 . 1 37 37 GLU HG3 H 1 2.374 0.000 . 2 . . . . A 37 GLU HG3 . 34614 1 417 . 1 . 1 37 37 GLU CA C 13 59.403 0.000 . 1 . . . . A 37 GLU CA . 34614 1 418 . 1 . 1 37 37 GLU CB C 13 28.696 0.000 . 1 . . . . A 37 GLU CB . 34614 1 419 . 1 . 1 37 37 GLU CG C 13 35.532 0.013 . 1 . . . . A 37 GLU CG . 34614 1 420 . 1 . 1 37 37 GLU N N 15 116.894 0.000 . 1 . . . . A 37 GLU N . 34614 1 421 . 1 . 1 38 38 GLN H H 1 7.493 0.000 . 1 . . . . A 38 GLN H . 34614 1 422 . 1 . 1 38 38 GLN HA H 1 3.233 0.000 . 1 . . . . A 38 GLN HA . 34614 1 423 . 1 . 1 38 38 GLN HB2 H 1 0.539 0.000 . 2 . . . . A 38 GLN HB2 . 34614 1 424 . 1 . 1 38 38 GLN HB3 H 1 1.593 0.000 . 2 . . . . A 38 GLN HB3 . 34614 1 425 . 1 . 1 38 38 GLN HG2 H 1 1.383 0.000 . 2 . . . . A 38 GLN HG2 . 34614 1 426 . 1 . 1 38 38 GLN HG3 H 1 1.646 0.000 . 2 . . . . A 38 GLN HG3 . 34614 1 427 . 1 . 1 38 38 GLN CA C 13 58.349 0.000 . 1 . . . . A 38 GLN CA . 34614 1 428 . 1 . 1 38 38 GLN CB C 13 28.382 0.038 . 1 . . . . A 38 GLN CB . 34614 1 429 . 1 . 1 38 38 GLN CG C 13 34.252 0.025 . 1 . . . . A 38 GLN CG . 34614 1 430 . 1 . 1 38 38 GLN N N 15 120.093 0.000 . 1 . . . . A 38 GLN N . 34614 1 431 . 1 . 1 39 39 ILE H H 1 7.665 0.000 . 1 . . . . A 39 ILE H . 34614 1 432 . 1 . 1 39 39 ILE HA H 1 2.992 0.000 . 1 . . . . A 39 ILE HA . 34614 1 433 . 1 . 1 39 39 ILE HB H 1 1.806 0.000 . 1 . . . . A 39 ILE HB . 34614 1 434 . 1 . 1 39 39 ILE HG12 H 1 1.041 0.000 . 2 . . . . A 39 ILE HG12 . 34614 1 435 . 1 . 1 39 39 ILE HG13 H 1 1.631 0.000 . 2 . . . . A 39 ILE HG13 . 34614 1 436 . 1 . 1 39 39 ILE HG21 H 1 1.239 0.000 . 1 . . . . A 39 ILE HG21 . 34614 1 437 . 1 . 1 39 39 ILE HG22 H 1 1.239 0.000 . 1 . . . . A 39 ILE HG22 . 34614 1 438 . 1 . 1 39 39 ILE HG23 H 1 1.239 0.000 . 1 . . . . A 39 ILE HG23 . 34614 1 439 . 1 . 1 39 39 ILE HD11 H 1 0.897 0.000 . 1 . . . . A 39 ILE HD11 . 34614 1 440 . 1 . 1 39 39 ILE HD12 H 1 0.897 0.000 . 1 . . . . A 39 ILE HD12 . 34614 1 441 . 1 . 1 39 39 ILE HD13 H 1 0.897 0.000 . 1 . . . . A 39 ILE HD13 . 34614 1 442 . 1 . 1 39 39 ILE CA C 13 65.813 0.000 . 1 . . . . A 39 ILE CA . 34614 1 443 . 1 . 1 39 39 ILE CB C 13 37.727 0.000 . 1 . . . . A 39 ILE CB . 34614 1 444 . 1 . 1 39 39 ILE CG1 C 13 30.062 0.037 . 1 . . . . A 39 ILE CG1 . 34614 1 445 . 1 . 1 39 39 ILE CG2 C 13 17.745 0.000 . 1 . . . . A 39 ILE CG2 . 34614 1 446 . 1 . 1 39 39 ILE CD1 C 13 14.759 0.000 . 1 . . . . A 39 ILE CD1 . 34614 1 447 . 1 . 1 39 39 ILE N N 15 117.928 0.000 . 1 . . . . A 39 ILE N . 34614 1 448 . 1 . 1 40 40 LYS H H 1 8.312 0.000 . 1 . . . . A 40 LYS H . 34614 1 449 . 1 . 1 40 40 LYS HA H 1 3.541 0.000 . 1 . . . . A 40 LYS HA . 34614 1 450 . 1 . 1 40 40 LYS HB2 H 1 1.850 0.000 . 2 . . . . A 40 LYS HB2 . 34614 1 451 . 1 . 1 40 40 LYS HB3 H 1 2.114 0.000 . 2 . . . . A 40 LYS HB3 . 34614 1 452 . 1 . 1 40 40 LYS HG2 H 1 1.232 0.000 . 1 . . . . A 40 LYS HG2 . 34614 1 453 . 1 . 1 40 40 LYS HG3 H 1 1.232 0.000 . 1 . . . . A 40 LYS HG3 . 34614 1 454 . 1 . 1 40 40 LYS HD2 H 1 1.534 0.000 . 2 . . . . A 40 LYS HD2 . 34614 1 455 . 1 . 1 40 40 LYS HD3 H 1 1.599 0.000 . 2 . . . . A 40 LYS HD3 . 34614 1 456 . 1 . 1 40 40 LYS HE2 H 1 2.822 0.000 . 2 . . . . A 40 LYS HE2 . 34614 1 457 . 1 . 1 40 40 LYS HE3 H 1 2.866 0.000 . 2 . . . . A 40 LYS HE3 . 34614 1 458 . 1 . 1 40 40 LYS CA C 13 60.720 0.000 . 1 . . . . A 40 LYS CA . 34614 1 459 . 1 . 1 40 40 LYS CB C 13 32.327 0.006 . 1 . . . . A 40 LYS CB . 34614 1 460 . 1 . 1 40 40 LYS CG C 13 24.079 0.000 . 1 . . . . A 40 LYS CG . 34614 1 461 . 1 . 1 40 40 LYS CD C 13 29.780 0.006 . 1 . . . . A 40 LYS CD . 34614 1 462 . 1 . 1 40 40 LYS CE C 13 41.484 0.006 . 1 . . . . A 40 LYS CE . 34614 1 463 . 1 . 1 40 40 LYS N N 15 119.289 0.000 . 1 . . . . A 40 LYS N . 34614 1 464 . 1 . 1 41 41 GLU H H 1 7.448 0.000 . 1 . . . . A 41 GLU H . 34614 1 465 . 1 . 1 41 41 GLU HA H 1 3.879 0.000 . 1 . . . . A 41 GLU HA . 34614 1 466 . 1 . 1 41 41 GLU HB2 H 1 1.816 0.000 . 1 . . . . A 41 GLU HB2 . 34614 1 467 . 1 . 1 41 41 GLU HB3 H 1 1.816 0.000 . 1 . . . . A 41 GLU HB3 . 34614 1 468 . 1 . 1 41 41 GLU HG2 H 1 2.107 0.000 . 2 . . . . A 41 GLU HG2 . 34614 1 469 . 1 . 1 41 41 GLU HG3 H 1 2.443 0.000 . 2 . . . . A 41 GLU HG3 . 34614 1 470 . 1 . 1 41 41 GLU CA C 13 59.303 0.000 . 1 . . . . A 41 GLU CA . 34614 1 471 . 1 . 1 41 41 GLU CB C 13 28.495 0.000 . 1 . . . . A 41 GLU CB . 34614 1 472 . 1 . 1 41 41 GLU CG C 13 35.294 0.038 . 1 . . . . A 41 GLU CG . 34614 1 473 . 1 . 1 41 41 GLU N N 15 118.085 0.000 . 1 . . . . A 41 GLU N . 34614 1 474 . 1 . 1 42 42 TRP H H 1 8.148 0.000 . 1 . . . . A 42 TRP H . 34614 1 475 . 1 . 1 42 42 TRP HA H 1 4.416 0.000 . 1 . . . . A 42 TRP HA . 34614 1 476 . 1 . 1 42 42 TRP HB2 H 1 2.430 0.000 . 1 . . . . A 42 TRP HB2 . 34614 1 477 . 1 . 1 42 42 TRP HB3 H 1 2.430 0.000 . 1 . . . . A 42 TRP HB3 . 34614 1 478 . 1 . 1 42 42 TRP HD1 H 1 6.776 0.005 . 1 . . . . A 42 TRP HD1 . 34614 1 479 . 1 . 1 42 42 TRP HE1 H 1 9.797 0.002 . 1 . . . . A 42 TRP HE1 . 34614 1 480 . 1 . 1 42 42 TRP HZ2 H 1 7.175 0.003 . 1 . . . . A 42 TRP HZ2 . 34614 1 481 . 1 . 1 42 42 TRP HZ3 H 1 6.050 0.005 . 1 . . . . A 42 TRP HZ3 . 34614 1 482 . 1 . 1 42 42 TRP HH2 H 1 6.875 0.004 . 1 . . . . A 42 TRP HH2 . 34614 1 483 . 1 . 1 42 42 TRP CA C 13 58.011 0.000 . 1 . . . . A 42 TRP CA . 34614 1 484 . 1 . 1 42 42 TRP CB C 13 27.730 0.000 . 1 . . . . A 42 TRP CB . 34614 1 485 . 1 . 1 42 42 TRP CD1 C 13 123.899 0.000 . 1 . . . . A 42 TRP CD1 . 34614 1 486 . 1 . 1 42 42 TRP CZ2 C 13 113.848 0.000 . 1 . . . . A 42 TRP CZ2 . 34614 1 487 . 1 . 1 42 42 TRP CZ3 C 13 120.876 0.000 . 1 . . . . A 42 TRP CZ3 . 34614 1 488 . 1 . 1 42 42 TRP CH2 C 13 124.153 0.000 . 1 . . . . A 42 TRP CH2 . 34614 1 489 . 1 . 1 42 42 TRP N N 15 121.696 0.000 . 1 . . . . A 42 TRP N . 34614 1 490 . 1 . 1 42 42 TRP NE1 N 15 127.592 0.000 . 1 . . . . A 42 TRP NE1 . 34614 1 491 . 1 . 1 43 43 ILE H H 1 8.647 0.000 . 1 . . . . A 43 ILE H . 34614 1 492 . 1 . 1 43 43 ILE HA H 1 2.728 0.000 . 1 . . . . A 43 ILE HA . 34614 1 493 . 1 . 1 43 43 ILE HB H 1 1.618 0.000 . 1 . . . . A 43 ILE HB . 34614 1 494 . 1 . 1 43 43 ILE HG12 H 1 0.828 0.000 . 2 . . . . A 43 ILE HG12 . 34614 1 495 . 1 . 1 43 43 ILE HG13 H 1 0.831 0.000 . 2 . . . . A 43 ILE HG13 . 34614 1 496 . 1 . 1 43 43 ILE HG21 H 1 0.508 0.000 . 1 . . . . A 43 ILE HG21 . 34614 1 497 . 1 . 1 43 43 ILE HG22 H 1 0.508 0.000 . 1 . . . . A 43 ILE HG22 . 34614 1 498 . 1 . 1 43 43 ILE HG23 H 1 0.508 0.000 . 1 . . . . A 43 ILE HG23 . 34614 1 499 . 1 . 1 43 43 ILE HD11 H 1 1.010 0.000 . 1 . . . . A 43 ILE HD11 . 34614 1 500 . 1 . 1 43 43 ILE HD12 H 1 1.010 0.000 . 1 . . . . A 43 ILE HD12 . 34614 1 501 . 1 . 1 43 43 ILE HD13 H 1 1.010 0.000 . 1 . . . . A 43 ILE HD13 . 34614 1 502 . 1 . 1 43 43 ILE CA C 13 66.064 0.000 . 1 . . . . A 43 ILE CA . 34614 1 503 . 1 . 1 43 43 ILE CB C 13 37.338 0.000 . 1 . . . . A 43 ILE CB . 34614 1 504 . 1 . 1 43 43 ILE CG1 C 13 28.739 0.007 . 1 . . . . A 43 ILE CG1 . 34614 1 505 . 1 . 1 43 43 ILE CG2 C 13 17.494 0.000 . 1 . . . . A 43 ILE CG2 . 34614 1 506 . 1 . 1 43 43 ILE CD1 C 13 16.290 0.000 . 1 . . . . A 43 ILE CD1 . 34614 1 507 . 1 . 1 43 43 ILE N N 15 123.777 0.000 . 1 . . . . A 43 ILE N . 34614 1 508 . 1 . 1 44 44 GLU H H 1 8.236 0.000 . 1 . . . . A 44 GLU H . 34614 1 509 . 1 . 1 44 44 GLU HA H 1 3.211 0.000 . 1 . . . . A 44 GLU HA . 34614 1 510 . 1 . 1 44 44 GLU HB2 H 1 1.904 0.000 . 2 . . . . A 44 GLU HB2 . 34614 1 511 . 1 . 1 44 44 GLU HB3 H 1 2.245 0.000 . 2 . . . . A 44 GLU HB3 . 34614 1 512 . 1 . 1 44 44 GLU HG2 H 1 2.032 0.000 . 2 . . . . A 44 GLU HG2 . 34614 1 513 . 1 . 1 44 44 GLU HG3 H 1 2.528 0.000 . 2 . . . . A 44 GLU HG3 . 34614 1 514 . 1 . 1 44 44 GLU CA C 13 60.357 0.000 . 1 . . . . A 44 GLU CA . 34614 1 515 . 1 . 1 44 44 GLU CB C 13 28.658 0.038 . 1 . . . . A 44 GLU CB . 34614 1 516 . 1 . 1 44 44 GLU CG C 13 36.999 0.126 . 1 . . . . A 44 GLU CG . 34614 1 517 . 1 . 1 44 44 GLU N N 15 119.333 0.000 . 1 . . . . A 44 GLU N . 34614 1 518 . 1 . 1 45 45 ASN H H 1 8.195 0.000 . 1 . . . . A 45 ASN H . 34614 1 519 . 1 . 1 45 45 ASN HA H 1 4.494 0.000 . 1 . . . . A 45 ASN HA . 34614 1 520 . 1 . 1 45 45 ASN HB2 H 1 2.769 0.000 . 2 . . . . A 45 ASN HB2 . 34614 1 521 . 1 . 1 45 45 ASN HB3 H 1 2.932 0.000 . 2 . . . . A 45 ASN HB3 . 34614 1 522 . 1 . 1 45 45 ASN CA C 13 56.280 0.000 . 1 . . . . A 45 ASN CA . 34614 1 523 . 1 . 1 45 45 ASN CB C 13 38.882 0.012 . 1 . . . . A 45 ASN CB . 34614 1 524 . 1 . 1 45 45 ASN N N 15 116.894 0.000 . 1 . . . . A 45 ASN N . 34614 1 525 . 1 . 1 46 46 ALA H H 1 7.676 0.000 . 1 . . . . A 46 ALA H . 34614 1 526 . 1 . 1 46 46 ALA HA H 1 3.955 0.000 . 1 . . . . A 46 ALA HA . 34614 1 527 . 1 . 1 46 46 ALA HB1 H 1 0.992 0.000 . 1 . . . . A 46 ALA HB1 . 34614 1 528 . 1 . 1 46 46 ALA HB2 H 1 0.992 0.000 . 1 . . . . A 46 ALA HB2 . 34614 1 529 . 1 . 1 46 46 ALA HB3 H 1 0.992 0.000 . 1 . . . . A 46 ALA HB3 . 34614 1 530 . 1 . 1 46 46 ALA CA C 13 55.000 0.000 . 1 . . . . A 46 ALA CA . 34614 1 531 . 1 . 1 46 46 ALA CB C 13 17.668 0.000 . 1 . . . . A 46 ALA CB . 34614 1 532 . 1 . 1 46 46 ALA N N 15 125.112 0.000 . 1 . . . . A 46 ALA N . 34614 1 533 . 1 . 1 47 47 LEU H H 1 7.722 0.000 . 1 . . . . A 47 LEU H . 34614 1 534 . 1 . 1 47 47 LEU HA H 1 3.983 0.000 . 1 . . . . A 47 LEU HA . 34614 1 535 . 1 . 1 47 47 LEU HB2 H 1 0.925 0.000 . 2 . . . . A 47 LEU HB2 . 34614 1 536 . 1 . 1 47 47 LEU HB3 H 1 1.010 0.000 . 2 . . . . A 47 LEU HB3 . 34614 1 537 . 1 . 1 47 47 LEU HG H 1 1.113 0.000 . 1 . . . . A 47 LEU HG . 34614 1 538 . 1 . 1 47 47 LEU HD11 H 1 0.025 0.000 . 2 . . . . A 47 LEU HD11 . 34614 1 539 . 1 . 1 47 47 LEU HD12 H 1 0.025 0.000 . 2 . . . . A 47 LEU HD12 . 34614 1 540 . 1 . 1 47 47 LEU HD13 H 1 0.025 0.000 . 2 . . . . A 47 LEU HD13 . 34614 1 541 . 1 . 1 47 47 LEU HD21 H 1 0.785 0.000 . 2 . . . . A 47 LEU HD21 . 34614 1 542 . 1 . 1 47 47 LEU HD22 H 1 0.785 0.000 . 2 . . . . A 47 LEU HD22 . 34614 1 543 . 1 . 1 47 47 LEU HD23 H 1 0.785 0.000 . 2 . . . . A 47 LEU HD23 . 34614 1 544 . 1 . 1 47 47 LEU CA C 13 55.289 0.000 . 1 . . . . A 47 LEU CA . 34614 1 545 . 1 . 1 47 47 LEU CB C 13 42.374 0.007 . 1 . . . . A 47 LEU CB . 34614 1 546 . 1 . 1 47 47 LEU CG C 13 25.898 0.000 . 1 . . . . A 47 LEU CG . 34614 1 547 . 1 . 1 47 47 LEU CD1 C 13 26.049 0.000 . 2 . . . . A 47 LEU CD1 . 34614 1 548 . 1 . 1 47 47 LEU CD2 C 13 23.275 0.000 . 2 . . . . A 47 LEU CD2 . 34614 1 549 . 1 . 1 47 47 LEU N N 15 116.919 0.000 . 1 . . . . A 47 LEU N . 34614 1 550 . 1 . 1 48 48 GLY H H 1 7.777 0.000 . 1 . . . . A 48 GLY H . 34614 1 551 . 1 . 1 48 48 GLY HA2 H 1 3.914 0.000 . 2 . . . . A 48 GLY HA2 . 34614 1 552 . 1 . 1 48 48 GLY HA3 H 1 4.130 0.000 . 2 . . . . A 48 GLY HA3 . 34614 1 553 . 1 . 1 48 48 GLY CA C 13 45.636 0.006 . 1 . . . . A 48 GLY CA . 34614 1 554 . 1 . 1 48 48 GLY N N 15 107.154 0.000 . 1 . . . . A 48 GLY N . 34614 1 555 . 1 . 1 49 49 TRP H H 1 8.115 0.000 . 1 . . . . A 49 TRP H . 34614 1 556 . 1 . 1 49 49 TRP HA H 1 4.707 0.000 . 1 . . . . A 49 TRP HA . 34614 1 557 . 1 . 1 49 49 TRP HB2 H 1 3.042 0.000 . 2 . . . . A 49 TRP HB2 . 34614 1 558 . 1 . 1 49 49 TRP HB3 H 1 3.277 0.000 . 2 . . . . A 49 TRP HB3 . 34614 1 559 . 1 . 1 49 49 TRP HD1 H 1 6.878 0.005 . 1 . . . . A 49 TRP HD1 . 34614 1 560 . 1 . 1 49 49 TRP HE1 H 1 10.045 0.000 . 1 . . . . A 49 TRP HE1 . 34614 1 561 . 1 . 1 49 49 TRP HE3 H 1 7.479 0.003 . 1 . . . . A 49 TRP HE3 . 34614 1 562 . 1 . 1 49 49 TRP HZ2 H 1 7.385 0.003 . 1 . . . . A 49 TRP HZ2 . 34614 1 563 . 1 . 1 49 49 TRP HZ3 H 1 7.086 0.004 . 1 . . . . A 49 TRP HZ3 . 34614 1 564 . 1 . 1 49 49 TRP HH2 H 1 7.159 0.002 . 1 . . . . A 49 TRP HH2 . 34614 1 565 . 1 . 1 49 49 TRP CA C 13 56.631 0.000 . 1 . . . . A 49 TRP CA . 34614 1 566 . 1 . 1 49 49 TRP CB C 13 29.636 0.013 . 1 . . . . A 49 TRP CB . 34614 1 567 . 1 . 1 49 49 TRP CD1 C 13 124.736 0.000 . 1 . . . . A 49 TRP CD1 . 34614 1 568 . 1 . 1 49 49 TRP CE3 C 13 120.549 0.000 . 1 . . . . A 49 TRP CE3 . 34614 1 569 . 1 . 1 49 49 TRP CZ2 C 13 114.534 0.000 . 1 . . . . A 49 TRP CZ2 . 34614 1 570 . 1 . 1 49 49 TRP CZ3 C 13 122.054 0.000 . 1 . . . . A 49 TRP CZ3 . 34614 1 571 . 1 . 1 49 49 TRP CH2 C 13 124.599 0.000 . 1 . . . . A 49 TRP CH2 . 34614 1 572 . 1 . 1 49 49 TRP N N 15 121.073 0.000 . 1 . . . . A 49 TRP N . 34614 1 573 . 1 . 1 49 49 TRP NE1 N 15 127.987 0.000 . 1 . . . . A 49 TRP NE1 . 34614 1 574 . 1 . 1 50 50 ARG H H 1 7.678 0.000 . 1 . . . . A 50 ARG H . 34614 1 575 . 1 . 1 50 50 ARG HA H 1 4.190 0.000 . 1 . . . . A 50 ARG HA . 34614 1 576 . 1 . 1 50 50 ARG HB2 H 1 1.665 0.000 . 2 . . . . A 50 ARG HB2 . 34614 1 577 . 1 . 1 50 50 ARG HB3 H 1 1.841 0.000 . 2 . . . . A 50 ARG HB3 . 34614 1 578 . 1 . 1 50 50 ARG HG2 H 1 1.477 0.000 . 1 . . . . A 50 ARG HG2 . 34614 1 579 . 1 . 1 50 50 ARG HG3 H 1 1.477 0.000 . 1 . . . . A 50 ARG HG3 . 34614 1 580 . 1 . 1 50 50 ARG HD2 H 1 3.214 0.000 . 1 . . . . A 50 ARG HD2 . 34614 1 581 . 1 . 1 50 50 ARG HD3 H 1 3.214 0.000 . 1 . . . . A 50 ARG HD3 . 34614 1 582 . 1 . 1 50 50 ARG CA C 13 56.945 0.000 . 1 . . . . A 50 ARG CA . 34614 1 583 . 1 . 1 50 50 ARG CB C 13 32.044 0.037 . 1 . . . . A 50 ARG CB . 34614 1 584 . 1 . 1 50 50 ARG CG C 13 27.015 0.000 . 1 . . . . A 50 ARG CG . 34614 1 585 . 1 . 1 50 50 ARG CD C 13 43.560 0.000 . 1 . . . . A 50 ARG CD . 34614 1 586 . 1 . 1 50 50 ARG N N 15 124.333 0.000 . 1 . . . . A 50 ARG N . 34614 1 stop_ save_