data_34044 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34044 _Entry.Title ; Solution structure of bacteriocin BacSp222 from Staphylococcus pseudintermedius 222 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-15 _Entry.Accession_date 2016-09-15 _Entry.Last_release_date 2016-09-20 _Entry.Original_release_date 2016-09-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 . 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. E. . . 34044 2 A. Ejchart A. O. . . 34044 3 L. Jaremko L. . . . 34044 4 B. Wladyka B. . . . 34044 5 P. Mak P. . . . 34044 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Bacteriocin . 34044 'Structure from MOLMOL' . 34044 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34044 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 228 34044 '15N chemical shifts' 55 34044 '1H chemical shifts' 362 34044 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 2 . . 2017-11-15 2016-09-15 update BMRB 'update entry citation' 34044 1 . . 2017-10-19 2016-09-15 original author 'original release' 34044 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LWC 'BMRB Entry Tracking System' 34044 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34044 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.ijbiomac.2017.10.158 _Citation.PubMed_ID 29107139 _Citation.Full_citation . _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 _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full 'International journal of biological macromolecules' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 33063 _Citation.Page_last 33065 _Citation.Year 2017 _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 Michal Nowakowski M. . . . 34044 1 2 Lukasz Jaremko L. . . . 34044 1 3 Benedykt Wladyka B. . . . 34044 1 4 Grzegorz Dubin G. . . . 34044 1 5 Andrzej Ejchart A. . . . 34044 1 6 Pawel Mak P. . . . 34044 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34044 _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 entity_1 1 $entity_1 A A yes . . . . . . 34044 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34044 _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 ; XAGLLRFLLSKGRALYNWAK 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 no _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5929.875 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The first methionine is N-formylated' _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 1 FME . 34044 1 2 2 ALA . 34044 1 3 3 GLY . 34044 1 4 4 LEU . 34044 1 5 5 LEU . 34044 1 6 6 ARG . 34044 1 7 7 PHE . 34044 1 8 8 LEU . 34044 1 9 9 LEU . 34044 1 10 10 SER . 34044 1 11 11 LYS . 34044 1 12 12 GLY . 34044 1 13 13 ARG . 34044 1 14 14 ALA . 34044 1 15 15 LEU . 34044 1 16 16 TYR . 34044 1 17 17 ASN . 34044 1 18 18 TRP . 34044 1 19 19 ALA . 34044 1 20 20 LYS . 34044 1 21 21 SER . 34044 1 22 22 HIS . 34044 1 23 23 VAL . 34044 1 24 24 GLY . 34044 1 25 25 LYS . 34044 1 26 26 VAL . 34044 1 27 27 TRP . 34044 1 28 28 GLU . 34044 1 29 29 TRP . 34044 1 30 30 LEU . 34044 1 31 31 LYS . 34044 1 32 32 SER . 34044 1 33 33 GLY . 34044 1 34 34 ALA . 34044 1 35 35 THR . 34044 1 36 36 TYR . 34044 1 37 37 GLU . 34044 1 38 38 GLN . 34044 1 39 39 ILE . 34044 1 40 40 LYS . 34044 1 41 41 GLU . 34044 1 42 42 TRP . 34044 1 43 43 ILE . 34044 1 44 44 GLU . 34044 1 45 45 ASN . 34044 1 46 46 ALA . 34044 1 47 47 LEU . 34044 1 48 48 GLY . 34044 1 49 49 TRP . 34044 1 50 50 ARG . 34044 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 34044 1 . ALA 2 2 34044 1 . GLY 3 3 34044 1 . LEU 4 4 34044 1 . LEU 5 5 34044 1 . ARG 6 6 34044 1 . PHE 7 7 34044 1 . LEU 8 8 34044 1 . LEU 9 9 34044 1 . SER 10 10 34044 1 . LYS 11 11 34044 1 . GLY 12 12 34044 1 . ARG 13 13 34044 1 . ALA 14 14 34044 1 . LEU 15 15 34044 1 . TYR 16 16 34044 1 . ASN 17 17 34044 1 . TRP 18 18 34044 1 . ALA 19 19 34044 1 . LYS 20 20 34044 1 . SER 21 21 34044 1 . HIS 22 22 34044 1 . VAL 23 23 34044 1 . GLY 24 24 34044 1 . LYS 25 25 34044 1 . VAL 26 26 34044 1 . TRP 27 27 34044 1 . GLU 28 28 34044 1 . TRP 29 29 34044 1 . LEU 30 30 34044 1 . LYS 31 31 34044 1 . SER 32 32 34044 1 . GLY 33 33 34044 1 . ALA 34 34 34044 1 . THR 35 35 34044 1 . TYR 36 36 34044 1 . GLU 37 37 34044 1 . GLN 38 38 34044 1 . ILE 39 39 34044 1 . LYS 40 40 34044 1 . GLU 41 41 34044 1 . TRP 42 42 34044 1 . ILE 43 43 34044 1 . GLU 44 44 34044 1 . ASN 45 45 34044 1 . ALA 46 46 34044 1 . LEU 47 47 34044 1 . GLY 48 48 34044 1 . TRP 49 49 34044 1 . ARG 50 50 34044 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 34044 _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' firmicutes . . Bacteria . Staphylococcus pseudintermedius . . . . . . . . . . . . . 34044 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 34044 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 34044 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 34044 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 34044 FME CSCC[C@@H](C(=O)O)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34044 FME CSCC[C@H](NC=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 34044 FME CSCC[CH](NC=O)C(O)=O SMILES CACTVS 3.341 34044 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 34044 FME O=CNC(C(=O)O)CCSC SMILES ACDLabs 10.04 34044 FME PYUSHNKNPOHWEZ-YFKPBYRVSA-N InChIKey InChI 1.03 34044 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 34044 FME N-formyl-L-methionine 'SYSTEMATIC NAME' ACDLabs 10.04 34044 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 no no . . . . 23.447 . -5.765 . 5.119 . 0.999 0.704 -1.069 1 . 34044 FME CN CN CN CN . C . . N 0 . . . 1 no no . . . . 23.308 . -6.776 . 4.291 . 2.093 0.373 -1.783 2 . 34044 FME O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 22.504 . -6.713 . 3.357 . 2.179 -0.727 -2.285 3 . 34044 FME CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.488 . -4.745 . 5.410 . -0.086 -0.264 -0.900 4 . 34044 FME CB CB CB CB . C . . N 0 . . . 1 no no . . . . 22.433 . -4.342 . 6.827 . -0.785 -0.018 0.437 5 . 34044 FME CG CG CG CG . C . . N 0 . . . 1 no no . . . . 22.198 . -5.618 . 7.751 . 0.222 -0.179 1.576 6 . 34044 FME SD SD SD SD . S . . N 0 . . . 1 no no . . . . 20.445 . -6.032 . 7.772 . -0.606 0.111 3.164 7 . 34044 FME CE CE CE CE . C . . N 0 . . . 1 no no . . . . 20.476 . -7.587 . 8.656 . 0.787 -0.138 4.297 8 . 34044 FME C C C C . C . . N 0 . . . 1 no no . . . . 22.699 . -3.530 . 4.487 . -1.080 -0.105 -2.023 9 . 34044 FME O O O O . O . . N 0 . . . 1 no no . . . . 23.804 . -3.248 . 4.077 . -1.712 -1.059 -2.408 10 . 34044 FME OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 21.633 . -2.939 . 4.043 . -1.261 1.095 -2.593 11 . 34044 FME H H H HN . H . . N 0 . . . 1 no no . . . . 24.363 . -5.772 . 5.567 . 0.930 1.584 -0.667 12 . 34044 FME HCN HCN HCN HCN . H . . N 0 . . . 1 no no . . . . 23.886 . -7.710 . 4.383 . 2.893 1.087 -1.907 13 . 34044 FME HA HA HA HA . H . . N 0 . . . 1 no no . . . . 21.489 . -5.197 . 5.204 . 0.322 -1.274 -0.917 14 . 34044 FME HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 23.338 . -3.766 . 7.132 . -1.593 -0.739 0.563 15 . 34044 FME HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 21.668 . -3.550 . 7.006 . -1.194 0.991 0.454 16 . 34044 FME HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 22.831 . -6.482 . 7.443 . 1.030 0.541 1.451 17 . 34044 FME HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 22.609 . -5.475 . 8.777 . 0.631 -1.190 1.560 18 . 34044 FME HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 19.390 . -7.843 . 8.669 . 0.450 0.003 5.324 19 . 34044 FME HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 21.148 . -8.367 . 8.230 . 1.174 -1.150 4.179 20 . 34044 FME HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 20.975 . -7.562 . 9.652 . 1.574 0.580 4.070 21 . 34044 FME HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 21.763 . -2.189 . 3.473 . -1.899 1.197 -3.313 22 . 34044 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 no N 1 . 34044 FME 2 . SING N CA no N 2 . 34044 FME 3 . SING N H no N 3 . 34044 FME 4 . DOUB CN O1 no N 4 . 34044 FME 5 . SING CN HCN no N 5 . 34044 FME 6 . SING CA CB no N 6 . 34044 FME 7 . SING CA C no N 7 . 34044 FME 8 . SING CA HA no N 8 . 34044 FME 9 . SING CB CG no N 9 . 34044 FME 10 . SING CB HB2 no N 10 . 34044 FME 11 . SING CB HB3 no N 11 . 34044 FME 12 . SING CG SD no N 12 . 34044 FME 13 . SING CG HG2 no N 13 . 34044 FME 14 . SING CG HG3 no N 14 . 34044 FME 15 . SING SD CE no N 15 . 34044 FME 16 . SING CE HE1 no N 16 . 34044 FME 17 . SING CE HE2 no N 17 . 34044 FME 18 . SING CE HE3 no N 18 . 34044 FME 19 . DOUB C O no N 19 . 34044 FME 20 . SING C OXT no N 20 . 34044 FME 21 . SING OXT HXT no N 21 . 34044 FME stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34044 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-99% 13C; U-99% 15N] BacSp222, 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 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 34044 1 2 'sodium acetate' '[U-100% 2H]' . . . . . . 100 . . mM . . . . 34044 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 34044 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 34044 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 34044 _Sample_condition_list.ID 1 _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 34044 1 pH 5 . pH 34044 1 pressure 1 . atm 34044 1 temperature 298 0.1 K 34044 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34044 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34044 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34044 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34044 _Software.ID 2 _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' . . 34044 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34044 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34044 _Software.ID 3 _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 . . 34044 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34044 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34044 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34044 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34044 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34044 _Software.ID 5 _Software.Type . _Software.Name qMDD _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID ; V. Orekhov, V. Jaravine, M. Mayzel, K. Kazimierczuk, Swedish NMR Center, University of Gothenburg, 2004-2011 ; . . 34044 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34044 5 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 34044 _NMR_spectrometer.ID 1 _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 34044 _NMR_spectrometer_list.ID 1 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 . . . 34044 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 34044 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 7 '3D 13C-edited NOESY (aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 8 '3D 15N-edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 11 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 12 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 13 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 1 14 '13C-edited NOESY (aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34044 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 34044 _Chem_shift_reference.ID 1 _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 internal indirect 0.25144953 . . . . . 34044 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34044 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34044 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 34044 _Assigned_chem_shift_list.ID 1 _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 1H-15N HSQC' . . . 34044 1 2 '2D 1H-13C HSQC aliphatic' . . . 34044 1 3 '2D 1H-13C HSQC aromatic' . . . 34044 1 4 '3D HNCO' . . . 34044 1 5 '3D C(CO)NH' . . . 34044 1 6 '3D CBCA(CO)NH' . . . 34044 1 9 '3D HCCH-TOCSY' . . . 34044 1 10 '3D HBHA(CO)NH' . . . 34044 1 11 '3D HNCACB' . . . 34044 1 12 '3D HNCA' . . . 34044 1 13 '3D HN(CO)CA' . . . 34044 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 34044 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 8.619 0.01 . 1 . . . . . 1 FME H . 34044 1 2 . 1 1 1 1 FME C C 13 177 0.1 . 1 . . . . . 1 FME C . 34044 1 3 . 1 1 1 1 FME N N 15 130.064 0.1 . 1 . . . . . 1 FME N . 34044 1 4 . 1 1 1 1 FME CA C 13 55.914 0.1 . 1 . . . . . 1 FME CA . 34044 1 5 . 1 1 1 1 FME CB C 13 31.477 0.1 . 1 . . . . . 1 FME CB . 34044 1 6 . 1 1 1 1 FME CE C 13 16.259 0.1 . 1 . . . . . 1 FME CE . 34044 1 7 . 1 1 1 1 FME CG C 13 32.068 0.1 . 1 . . . . . 1 FME CG . 34044 1 8 . 1 1 1 1 FME HA H 1 4.197 0.01 . 1 . . . . . 1 FME HA . 34044 1 9 . 1 1 1 1 FME HB2 H 1 1.973 0.01 . 2 . . . . . 1 FME HB2 . 34044 1 10 . 1 1 1 1 FME HB3 H 1 1.586 0.01 . 2 . . . . . 1 FME HB3 . 34044 1 11 . 1 1 1 1 FME HG2 H 1 2.418 0.01 . 2 . . . . . 1 FME HG2 . 34044 1 12 . 1 1 1 1 FME HG3 H 1 2.297 0.01 . 2 . . . . . 1 FME HG3 . 34044 1 13 . 1 1 1 1 FME HE1 H 1 1.345 0.01 . 1 . . . . . 1 FME QE . 34044 1 14 . 1 1 1 1 FME HE2 H 1 1.345 0.01 . 1 . . . . . 1 FME QE . 34044 1 15 . 1 1 1 1 FME HE3 H 1 1.345 0.01 . 1 . . . . . 1 FME QE . 34044 1 16 . 1 1 2 2 ALA H H 1 8.711 0.01 . 1 . . . . . 2 ALA H . 34044 1 17 . 1 1 2 2 ALA HA H 1 4.034 0.01 . 1 . . . . . 2 ALA HA . 34044 1 18 . 1 1 2 2 ALA HB1 H 1 1.438 0.01 . 1 . . . . . 2 ALA HB1 . 34044 1 19 . 1 1 2 2 ALA HB2 H 1 1.438 0.01 . 1 . . . . . 2 ALA HB2 . 34044 1 20 . 1 1 2 2 ALA HB3 H 1 1.438 0.01 . 1 . . . . . 2 ALA HB3 . 34044 1 21 . 1 1 2 2 ALA C C 13 181.4 0.1 . 1 . . . . . 2 ALA C . 34044 1 22 . 1 1 2 2 ALA CA C 13 56.035 0.1 . 1 . . . . . 2 ALA CA . 34044 1 23 . 1 1 2 2 ALA CB C 13 17.752 0.1 . 1 . . . . . 2 ALA CB . 34044 1 24 . 1 1 2 2 ALA N N 15 121.503 0.1 . 1 . . . . . 2 ALA N . 34044 1 25 . 1 1 3 3 GLY H H 1 8.601 0.01 . 1 . . . . . 3 GLY H . 34044 1 26 . 1 1 3 3 GLY HA2 H 1 4.006 0.01 . 2 . . . . . 3 GLY HA2 . 34044 1 27 . 1 1 3 3 GLY HA3 H 1 3.788 0.01 . 2 . . . . . 3 GLY HA3 . 34044 1 28 . 1 1 3 3 GLY CA C 13 46.887 0.1 . 1 . . . . . 3 GLY CA . 34044 1 29 . 1 1 3 3 GLY N N 15 106.451 0.1 . 1 . . . . . 3 GLY N . 34044 1 30 . 1 1 4 4 LEU H H 1 7.699 0.01 . 1 . . . . . 4 LEU H . 34044 1 31 . 1 1 4 4 LEU HA H 1 3.082 0.01 . 1 . . . . . 4 LEU HA . 34044 1 32 . 1 1 4 4 LEU HB2 H 1 1.902 0.01 . 2 . . . . . 4 LEU HB2 . 34044 1 33 . 1 1 4 4 LEU HB3 H 1 1.218 0.01 . 2 . . . . . 4 LEU HB3 . 34044 1 34 . 1 1 4 4 LEU HG H 1 1.353 0.01 . 1 . . . . . 4 LEU HG . 34044 1 35 . 1 1 4 4 LEU HD11 H 1 0.977 0.01 . 2 . . . . . 4 LEU HD11 . 34044 1 36 . 1 1 4 4 LEU HD12 H 1 0.977 0.01 . 2 . . . . . 4 LEU HD12 . 34044 1 37 . 1 1 4 4 LEU HD13 H 1 0.977 0.01 . 2 . . . . . 4 LEU HD13 . 34044 1 38 . 1 1 4 4 LEU HD21 H 1 0.641 0.01 . 2 . . . . . 4 LEU HD21 . 34044 1 39 . 1 1 4 4 LEU HD22 H 1 0.641 0.01 . 2 . . . . . 4 LEU HD22 . 34044 1 40 . 1 1 4 4 LEU HD23 H 1 0.641 0.01 . 2 . . . . . 4 LEU HD23 . 34044 1 41 . 1 1 4 4 LEU C C 13 178.6 0.1 . 1 . . . . . 4 LEU C . 34044 1 42 . 1 1 4 4 LEU CA C 13 57.416 0.1 . 1 . . . . . 4 LEU CA . 34044 1 43 . 1 1 4 4 LEU CB C 13 40.571 0.1 . 1 . . . . . 4 LEU CB . 34044 1 44 . 1 1 4 4 LEU CG C 13 27.285 0.1 . 1 . . . . . 4 LEU CG . 34044 1 45 . 1 1 4 4 LEU CD1 C 13 27.360 0.1 . 2 . . . . . 4 LEU CD1 . 34044 1 46 . 1 1 4 4 LEU CD2 C 13 23.016 0.1 . 2 . . . . . 4 LEU CD2 . 34044 1 47 . 1 1 4 4 LEU N N 15 124.857 0.1 . 1 . . . . . 4 LEU N . 34044 1 48 . 1 1 5 5 LEU H H 1 8.641 0.01 . 1 . . . . . 5 LEU H . 34044 1 49 . 1 1 5 5 LEU HA H 1 3.977 0.01 . 1 . . . . . 5 LEU HA . 34044 1 50 . 1 1 5 5 LEU HB2 H 1 2.079 0.01 . 2 . . . . . 5 LEU HB2 . 34044 1 51 . 1 1 5 5 LEU HB3 H 1 1.621 0.01 . 2 . . . . . 5 LEU HB3 . 34044 1 52 . 1 1 5 5 LEU HG H 1 1.813 0.01 . 1 . . . . . 5 LEU HG . 34044 1 53 . 1 1 5 5 LEU HD11 H 1 0.821 0.01 . 2 . . . . . 5 LEU HD11 . 34044 1 54 . 1 1 5 5 LEU HD12 H 1 0.821 0.01 . 2 . . . . . 5 LEU HD12 . 34044 1 55 . 1 1 5 5 LEU HD13 H 1 0.821 0.01 . 2 . . . . . 5 LEU HD13 . 34044 1 56 . 1 1 5 5 LEU HD21 H 1 0.655 0.01 . 2 . . . . . 5 LEU HD21 . 34044 1 57 . 1 1 5 5 LEU HD22 H 1 0.655 0.01 . 2 . . . . . 5 LEU HD22 . 34044 1 58 . 1 1 5 5 LEU HD23 H 1 0.655 0.01 . 2 . . . . . 5 LEU HD23 . 34044 1 59 . 1 1 5 5 LEU C C 13 179 0.1 . 1 . . . . . 5 LEU C . 34044 1 60 . 1 1 5 5 LEU CA C 13 58.851 0.1 . 1 . . . . . 5 LEU CA . 34044 1 61 . 1 1 5 5 LEU CB C 13 40.821 0.1 . 1 . . . . . 5 LEU CB . 34044 1 62 . 1 1 5 5 LEU CG C 13 27.019 0.1 . 1 . . . . . 5 LEU CG . 34044 1 63 . 1 1 5 5 LEU CD1 C 13 25.711 0.1 . 2 . . . . . 5 LEU CD1 . 34044 1 64 . 1 1 5 5 LEU CD2 C 13 22.266 0.1 . 2 . . . . . 5 LEU CD2 . 34044 1 65 . 1 1 5 5 LEU N N 15 118.968 0.1 . 1 . . . . . 5 LEU N . 34044 1 66 . 1 1 6 6 ARG H H 1 7.723 0.01 . 1 . . . . . 6 ARG H . 34044 1 67 . 1 1 6 6 ARG HA H 1 3.997 0.01 . 1 . . . . . 6 ARG HA . 34044 1 68 . 1 1 6 6 ARG HB2 H 1 1.955 0.01 . 2 . . . . . 6 ARG HB2 . 34044 1 69 . 1 1 6 6 ARG HB3 H 1 1.955 0.01 . 2 . . . . . 6 ARG HB3 . 34044 1 70 . 1 1 6 6 ARG HG2 H 1 1.845 0.01 . 2 . . . . . 6 ARG HG2 . 34044 1 71 . 1 1 6 6 ARG HG3 H 1 1.635 0.01 . 2 . . . . . 6 ARG HG3 . 34044 1 72 . 1 1 6 6 ARG HD2 H 1 3.295 0.01 . 2 . . . . . 6 ARG HD2 . 34044 1 73 . 1 1 6 6 ARG HD3 H 1 3.212 0.01 . 2 . . . . . 6 ARG HD3 . 34044 1 74 . 1 1 6 6 ARG C C 13 179.1 0.1 . 1 . . . . . 6 ARG C . 34044 1 75 . 1 1 6 6 ARG CA C 13 59.925 0.1 . 1 . . . . . 6 ARG CA . 34044 1 76 . 1 1 6 6 ARG CB C 13 30.360 0.1 . 1 . . . . . 6 ARG CB . 34044 1 77 . 1 1 6 6 ARG CG C 13 27.779 0.1 . 1 . . . . . 6 ARG CG . 34044 1 78 . 1 1 6 6 ARG CD C 13 43.512 0.1 . 1 . . . . . 6 ARG CD . 34044 1 79 . 1 1 6 6 ARG N N 15 118.106 0.1 . 1 . . . . . 6 ARG N . 34044 1 80 . 1 1 7 7 PHE H H 1 7.800 0.01 . 1 . . . . . 7 PHE H . 34044 1 81 . 1 1 7 7 PHE HA H 1 4.308 0.01 . 1 . . . . . 7 PHE HA . 34044 1 82 . 1 1 7 7 PHE HB2 H 1 3.290 0.01 . 2 . . . . . 7 PHE HB2 . 34044 1 83 . 1 1 7 7 PHE HB3 H 1 3.164 0.01 . 2 . . . . . 7 PHE HB3 . 34044 1 84 . 1 1 7 7 PHE HD1 H 1 7.137 0.01 . 3 . . . . . 7 PHE HD1 . 34044 1 85 . 1 1 7 7 PHE HD2 H 1 7.137 0.01 . 3 . . . . . 7 PHE HD2 . 34044 1 86 . 1 1 7 7 PHE HE1 H 1 7.231 0.01 . 3 . . . . . 7 PHE HE1 . 34044 1 87 . 1 1 7 7 PHE HE2 H 1 7.231 0.01 . 3 . . . . . 7 PHE HE2 . 34044 1 88 . 1 1 7 7 PHE C C 13 178.5 0.1 . 1 . . . . . 7 PHE C . 34044 1 89 . 1 1 7 7 PHE CA C 13 60.936 0.1 . 1 . . . . . 7 PHE CA . 34044 1 90 . 1 1 7 7 PHE CB C 13 38.939 0.1 . 1 . . . . . 7 PHE CB . 34044 1 91 . 1 1 7 7 PHE CD1 C 13 132.252 0.1 . 3 . . . . . 7 PHE CD1 . 34044 1 92 . 1 1 7 7 PHE CD2 C 13 132.252 0.1 . 3 . . . . . 7 PHE CD2 . 34044 1 93 . 1 1 7 7 PHE CE1 C 13 129.664 0.1 . 3 . . . . . 7 PHE CE1 . 34044 1 94 . 1 1 7 7 PHE CE2 C 13 129.664 0.1 . 3 . . . . . 7 PHE CE2 . 34044 1 95 . 1 1 7 7 PHE CZ C 13 131.824 0.1 . 1 . . . . . 7 PHE CZ . 34044 1 96 . 1 1 7 7 PHE N N 15 121.547 0.1 . 1 . . . . . 7 PHE N . 34044 1 97 . 1 1 8 8 LEU H H 1 9.255 0.01 . 1 . . . . . 8 LEU H . 34044 1 98 . 1 1 8 8 LEU HA H 1 3.634 0.01 . 1 . . . . . 8 LEU HA . 34044 1 99 . 1 1 8 8 LEU HB2 H 1 2.028 0.01 . 2 . . . . . 8 LEU HB2 . 34044 1 100 . 1 1 8 8 LEU HB3 H 1 1.214 0.01 . 2 . . . . . 8 LEU HB3 . 34044 1 101 . 1 1 8 8 LEU HG H 1 2.116 0.01 . 1 . . . . . 8 LEU HG . 34044 1 102 . 1 1 8 8 LEU HD11 H 1 0.799 0.01 . 2 . . . . . 8 LEU HD11 . 34044 1 103 . 1 1 8 8 LEU HD12 H 1 0.799 0.01 . 2 . . . . . 8 LEU HD12 . 34044 1 104 . 1 1 8 8 LEU HD13 H 1 0.799 0.01 . 2 . . . . . 8 LEU HD13 . 34044 1 105 . 1 1 8 8 LEU HD21 H 1 0.813 0.01 . 2 . . . . . 8 LEU HD21 . 34044 1 106 . 1 1 8 8 LEU HD22 H 1 0.813 0.01 . 2 . . . . . 8 LEU HD22 . 34044 1 107 . 1 1 8 8 LEU HD23 H 1 0.813 0.01 . 2 . . . . . 8 LEU HD23 . 34044 1 108 . 1 1 8 8 LEU C C 13 178.4 0.1 . 1 . . . . . 8 LEU C . 34044 1 109 . 1 1 8 8 LEU CA C 13 58.090 0.1 . 1 . . . . . 8 LEU CA . 34044 1 110 . 1 1 8 8 LEU CB C 13 41.296 0.1 . 1 . . . . . 8 LEU CB . 34044 1 111 . 1 1 8 8 LEU CG C 13 26.247 0.1 . 1 . . . . . 8 LEU CG . 34044 1 112 . 1 1 8 8 LEU CD1 C 13 27.542 0.1 . 2 . . . . . 8 LEU CD1 . 34044 1 113 . 1 1 8 8 LEU CD2 C 13 21.268 0.1 . 2 . . . . . 8 LEU CD2 . 34044 1 114 . 1 1 8 8 LEU N N 15 120.147 0.1 . 1 . . . . . 8 LEU N . 34044 1 115 . 1 1 9 9 LEU H H 1 8.442 0.01 . 1 . . . . . 9 LEU H . 34044 1 116 . 1 1 9 9 LEU HA H 1 3.772 0.01 . 1 . . . . . 9 LEU HA . 34044 1 117 . 1 1 9 9 LEU HB2 H 1 1.628 0.01 . 2 . . . . . 9 LEU HB2 . 34044 1 118 . 1 1 9 9 LEU HB3 H 1 1.350 0.01 . 2 . . . . . 9 LEU HB3 . 34044 1 119 . 1 1 9 9 LEU HG H 1 1.294 0.01 . 1 . . . . . 9 LEU HG . 34044 1 120 . 1 1 9 9 LEU HD11 H 1 0.378 0.01 . 2 . . . . . 9 LEU HD11 . 34044 1 121 . 1 1 9 9 LEU HD12 H 1 0.378 0.01 . 2 . . . . . 9 LEU HD12 . 34044 1 122 . 1 1 9 9 LEU HD13 H 1 0.378 0.01 . 2 . . . . . 9 LEU HD13 . 34044 1 123 . 1 1 9 9 LEU HD21 H 1 0.356 0.01 . 2 . . . . . 9 LEU HD21 . 34044 1 124 . 1 1 9 9 LEU HD22 H 1 0.356 0.01 . 2 . . . . . 9 LEU HD22 . 34044 1 125 . 1 1 9 9 LEU HD23 H 1 0.356 0.01 . 2 . . . . . 9 LEU HD23 . 34044 1 126 . 1 1 9 9 LEU CA C 13 58.186 0.1 . 1 . . . . . 9 LEU CA . 34044 1 127 . 1 1 9 9 LEU CB C 13 40.998 0.1 . 1 . . . . . 9 LEU CB . 34044 1 128 . 1 1 9 9 LEU CG C 13 26.504 0.1 . 1 . . . . . 9 LEU CG . 34044 1 129 . 1 1 9 9 LEU CD1 C 13 24.712 0.1 . 2 . . . . . 9 LEU CD1 . 34044 1 130 . 1 1 9 9 LEU CD2 C 13 22.164 0.1 . 2 . . . . . 9 LEU CD2 . 34044 1 131 . 1 1 9 9 LEU N N 15 118.279 0.1 . 1 . . . . . 9 LEU N . 34044 1 132 . 1 1 10 10 SER H H 1 7.375 0.01 . 1 . . . . . 10 SER H . 34044 1 133 . 1 1 10 10 SER HA H 1 4.173 0.01 . 1 . . . . . 10 SER HA . 34044 1 134 . 1 1 10 10 SER HB2 H 1 3.916 0.01 . 1 . . . . . 10 SER HB2 . 34044 1 135 . 1 1 10 10 SER HB3 H 1 3.916 0.01 . 1 . . . . . 10 SER HB3 . 34044 1 136 . 1 1 10 10 SER C C 13 174.9 0.1 . 1 . . . . . 10 SER C . 34044 1 137 . 1 1 10 10 SER CA C 13 60.749 0.1 . 1 . . . . . 10 SER CA . 34044 1 138 . 1 1 10 10 SER CB C 13 63.093 0.1 . 1 . . . . . 10 SER CB . 34044 1 139 . 1 1 10 10 SER N N 15 112.631 0.1 . 1 . . . . . 10 SER N . 34044 1 140 . 1 1 11 11 LYS H H 1 7.273 0.01 . 1 . . . . . 11 LYS H . 34044 1 141 . 1 1 11 11 LYS HA H 1 4.344 0.01 . 1 . . . . . 11 LYS HA . 34044 1 142 . 1 1 11 11 LYS HB2 H 1 1.801 0.01 . 2 . . . . . 11 LYS HB2 . 34044 1 143 . 1 1 11 11 LYS HB3 H 1 1.676 0.01 . 2 . . . . . 11 LYS HB3 . 34044 1 144 . 1 1 11 11 LYS HG2 H 1 0.979 0.01 . 2 . . . . . 11 LYS HG2 . 34044 1 145 . 1 1 11 11 LYS HG3 H 1 0.572 0.01 . 2 . . . . . 11 LYS HG3 . 34044 1 146 . 1 1 11 11 LYS HD2 H 1 1.312 0.01 . 1 . . . . . 11 LYS HD2 . 34044 1 147 . 1 1 11 11 LYS HD3 H 1 1.312 0.01 . 1 . . . . . 11 LYS HD3 . 34044 1 148 . 1 1 11 11 LYS HE2 H 1 2.694 0.01 . 2 . . . . . 11 LYS HE2 . 34044 1 149 . 1 1 11 11 LYS HE3 H 1 2.399 0.01 . 2 . . . . . 11 LYS HE3 . 34044 1 150 . 1 1 11 11 LYS C C 13 177.3 0.1 . 1 . . . . . 11 LYS C . 34044 1 151 . 1 1 11 11 LYS CA C 13 54.871 0.1 . 1 . . . . . 11 LYS CA . 34044 1 152 . 1 1 11 11 LYS CB C 13 32.060 0.1 . 1 . . . . . 11 LYS CB . 34044 1 153 . 1 1 11 11 LYS CG C 13 23.202 0.1 . 1 . . . . . 11 LYS CG . 34044 1 154 . 1 1 11 11 LYS CD C 13 27.203 0.1 . 1 . . . . . 11 LYS CD . 34044 1 155 . 1 1 11 11 LYS CE C 13 42.603 0.1 . 1 . . . . . 11 LYS CE . 34044 1 156 . 1 1 11 11 LYS N N 15 120.132 0.1 . 1 . . . . . 11 LYS N . 34044 1 157 . 1 1 12 12 GLY H H 1 8.178 0.01 . 1 . . . . . 12 GLY H . 34044 1 158 . 1 1 12 12 GLY HA2 H 1 4.277 0.01 . 2 . . . . . 12 GLY HA2 . 34044 1 159 . 1 1 12 12 GLY HA3 H 1 3.934 0.01 . 2 . . . . . 12 GLY HA3 . 34044 1 160 . 1 1 12 12 GLY CA C 13 46.939 0.1 . 1 . . . . . 12 GLY CA . 34044 1 161 . 1 1 12 12 GLY N N 15 108.907 0.1 . 1 . . . . . 12 GLY N . 34044 1 162 . 1 1 13 13 ARG H H 1 9.150 0.01 . 1 . . . . . 13 ARG H . 34044 1 163 . 1 1 13 13 ARG HA H 1 3.958 0.01 . 1 . . . . . 13 ARG HA . 34044 1 164 . 1 1 13 13 ARG HB2 H 1 1.925 0.01 . 1 . . . . . 13 ARG HB2 . 34044 1 165 . 1 1 13 13 ARG HB3 H 1 1.925 0.01 . 1 . . . . . 13 ARG HB3 . 34044 1 166 . 1 1 13 13 ARG HG2 H 1 1.762 0.01 . 2 . . . . . 13 ARG HG2 . 34044 1 167 . 1 1 13 13 ARG HG3 H 1 1.667 0.01 . 2 . . . . . 13 ARG HG3 . 34044 1 168 . 1 1 13 13 ARG HD2 H 1 3.250 0.01 . 2 . . . . . 13 ARG HD2 . 34044 1 169 . 1 1 13 13 ARG HD3 H 1 3.209 0.01 . 2 . . . . . 13 ARG HD3 . 34044 1 170 . 1 1 13 13 ARG C C 13 177.6 0.1 . 1 . . . . . 13 ARG C . 34044 1 171 . 1 1 13 13 ARG CA C 13 59.789 0.1 . 1 . . . . . 13 ARG CA . 34044 1 172 . 1 1 13 13 ARG CB C 13 29.557 0.1 . 1 . . . . . 13 ARG CB . 34044 1 173 . 1 1 13 13 ARG CG C 13 27.352 0.1 . 1 . . . . . 13 ARG CG . 34044 1 174 . 1 1 13 13 ARG CD C 13 42.744 0.1 . 1 . . . . . 13 ARG CD . 34044 1 175 . 1 1 13 13 ARG N N 15 129.320 0.1 . 1 . . . . . 13 ARG N . 34044 1 176 . 1 1 14 14 ALA H H 1 9.220 0.01 . 1 . . . . . 14 ALA H . 34044 1 177 . 1 1 14 14 ALA HA H 1 4.266 0.01 . 1 . . . . . 14 ALA HA . 34044 1 178 . 1 1 14 14 ALA HB1 H 1 1.607 0.01 . 1 . . . . . 14 ALA HB1 . 34044 1 179 . 1 1 14 14 ALA HB2 H 1 1.607 0.01 . 1 . . . . . 14 ALA HB2 . 34044 1 180 . 1 1 14 14 ALA HB3 H 1 1.607 0.01 . 1 . . . . . 14 ALA HB3 . 34044 1 181 . 1 1 14 14 ALA C C 13 180.9 0.1 . 1 . . . . . 14 ALA C . 34044 1 182 . 1 1 14 14 ALA CA C 13 55.514 0.1 . 1 . . . . . 14 ALA CA . 34044 1 183 . 1 1 14 14 ALA CB C 13 18.902 0.1 . 1 . . . . . 14 ALA CB . 34044 1 184 . 1 1 14 14 ALA N N 15 119.189 0.1 . 1 . . . . . 14 ALA N . 34044 1 185 . 1 1 15 15 LEU H H 1 7.363 0.01 . 1 . . . . . 15 LEU H . 34044 1 186 . 1 1 15 15 LEU HA H 1 3.999 0.01 . 1 . . . . . 15 LEU HA . 34044 1 187 . 1 1 15 15 LEU HB2 H 1 2.146 0.01 . 2 . . . . . 15 LEU HB2 . 34044 1 188 . 1 1 15 15 LEU HB3 H 1 1.339 0.01 . 2 . . . . . 15 LEU HB3 . 34044 1 189 . 1 1 15 15 LEU HG H 1 1.527 0.01 . 1 . . . . . 15 LEU HG . 34044 1 190 . 1 1 15 15 LEU HD11 H 1 0.839 0.01 . 2 . . . . . 15 LEU HD11 . 34044 1 191 . 1 1 15 15 LEU HD12 H 1 0.839 0.01 . 2 . . . . . 15 LEU HD12 . 34044 1 192 . 1 1 15 15 LEU HD13 H 1 0.839 0.01 . 2 . . . . . 15 LEU HD13 . 34044 1 193 . 1 1 15 15 LEU HD21 H 1 0.546 0.01 . 2 . . . . . 15 LEU HD21 . 34044 1 194 . 1 1 15 15 LEU HD22 H 1 0.546 0.01 . 2 . . . . . 15 LEU HD22 . 34044 1 195 . 1 1 15 15 LEU HD23 H 1 0.546 0.01 . 2 . . . . . 15 LEU HD23 . 34044 1 196 . 1 1 15 15 LEU C C 13 178.2 0.1 . 1 . . . . . 15 LEU C . 34044 1 197 . 1 1 15 15 LEU CA C 13 57.837 0.1 . 1 . . . . . 15 LEU CA . 34044 1 198 . 1 1 15 15 LEU CB C 13 42.310 0.1 . 1 . . . . . 15 LEU CB . 34044 1 199 . 1 1 15 15 LEU CG C 13 28.052 0.1 . 1 . . . . . 15 LEU CG . 34044 1 200 . 1 1 15 15 LEU CD1 C 13 26.376 0.1 . 2 . . . . . 15 LEU CD1 . 34044 1 201 . 1 1 15 15 LEU CD2 C 13 24.316 0.1 . 2 . . . . . 15 LEU CD2 . 34044 1 202 . 1 1 15 15 LEU N N 15 116.256 0.1 . 1 . . . . . 15 LEU N . 34044 1 203 . 1 1 16 16 TYR H H 1 7.041 0.01 . 1 . . . . . 16 TYR H . 34044 1 204 . 1 1 16 16 TYR HA H 1 3.926 0.01 . 1 . . . . . 16 TYR HA . 34044 1 205 . 1 1 16 16 TYR HB2 H 1 3.182 0.01 . 2 . . . . . 16 TYR HB2 . 34044 1 206 . 1 1 16 16 TYR HB3 H 1 2.679 0.01 . 2 . . . . . 16 TYR HB3 . 34044 1 207 . 1 1 16 16 TYR HD1 H 1 7.226 0.01 . 3 . . . . . 16 TYR HD1 . 34044 1 208 . 1 1 16 16 TYR HD2 H 1 7.235 0.01 . 3 . . . . . 16 TYR HD2 . 34044 1 209 . 1 1 16 16 TYR HE1 H 1 6.800 0.01 . 3 . . . . . 16 TYR HE1 . 34044 1 210 . 1 1 16 16 TYR HE2 H 1 6.800 0.01 . 3 . . . . . 16 TYR HE2 . 34044 1 211 . 1 1 16 16 TYR C C 13 176 0.1 . 1 . . . . . 16 TYR C . 34044 1 212 . 1 1 16 16 TYR CA C 13 61.525 0.1 . 1 . . . . . 16 TYR CA . 34044 1 213 . 1 1 16 16 TYR CB C 13 39.038 0.1 . 1 . . . . . 16 TYR CB . 34044 1 214 . 1 1 16 16 TYR CD1 C 13 134.403 0.1 . 3 . . . . . 16 TYR CD1 . 34044 1 215 . 1 1 16 16 TYR CD2 C 13 134.422 0.1 . 3 . . . . . 16 TYR CD2 . 34044 1 216 . 1 1 16 16 TYR CE1 C 13 118.177 0.1 . 3 . . . . . 16 TYR CE1 . 34044 1 217 . 1 1 16 16 TYR CE2 C 13 118.177 0.1 . 3 . . . . . 16 TYR CE2 . 34044 1 218 . 1 1 16 16 TYR N N 15 120.070 0.1 . 1 . . . . . 16 TYR N . 34044 1 219 . 1 1 17 17 ASN H H 1 9.110 0.01 . 1 . . . . . 17 ASN H . 34044 1 220 . 1 1 17 17 ASN HA H 1 4.230 0.01 . 1 . . . . . 17 ASN HA . 34044 1 221 . 1 1 17 17 ASN HB2 H 1 2.887 0.01 . 1 . . . . . 17 ASN HB2 . 34044 1 222 . 1 1 17 17 ASN HB3 H 1 2.887 0.01 . 1 . . . . . 17 ASN HB3 . 34044 1 223 . 1 1 17 17 ASN C C 13 178.7 0.1 . 1 . . . . . 17 ASN C . 34044 1 224 . 1 1 17 17 ASN CA C 13 55.617 0.1 . 1 . . . . . 17 ASN CA . 34044 1 225 . 1 1 17 17 ASN CB C 13 37.423 0.1 . 1 . . . . . 17 ASN CB . 34044 1 226 . 1 1 17 17 ASN N N 15 117.232 0.1 . 1 . . . . . 17 ASN N . 34044 1 227 . 1 1 18 18 TRP H H 1 7.991 0.01 . 1 . . . . . 18 TRP H . 34044 1 228 . 1 1 18 18 TRP HA H 1 4.129 0.01 . 1 . . . . . 18 TRP HA . 34044 1 229 . 1 1 18 18 TRP HB2 H 1 3.378 0.01 . 2 . . . . . 18 TRP HB2 . 34044 1 230 . 1 1 18 18 TRP HB3 H 1 3.271 0.01 . 2 . . . . . 18 TRP HB3 . 34044 1 231 . 1 1 18 18 TRP HD1 H 1 7.176 0.01 . 1 . . . . . 18 TRP HD1 . 34044 1 232 . 1 1 18 18 TRP HE1 H 1 10.205 0.01 . 1 . . . . . 18 TRP HE1 . 34044 1 233 . 1 1 18 18 TRP HZ2 H 1 7.509 0.01 . 1 . . . . . 18 TRP HZ2 . 34044 1 234 . 1 1 18 18 TRP HH2 H 1 7.298 0.01 . 1 . . . . . 18 TRP HH2 . 34044 1 235 . 1 1 18 18 TRP C C 13 180.5 0.1 . 1 . . . . . 18 TRP C . 34044 1 236 . 1 1 18 18 TRP CA C 13 62.900 0.1 . 1 . . . . . 18 TRP CA . 34044 1 237 . 1 1 18 18 TRP CB C 13 29.859 0.1 . 1 . . . . . 18 TRP CB . 34044 1 238 . 1 1 18 18 TRP CD1 C 13 127.653 0.1 . 1 . . . . . 18 TRP CD1 . 34044 1 239 . 1 1 18 18 TRP CZ2 C 13 114.761 0.1 . 1 . . . . . 18 TRP CZ2 . 34044 1 240 . 1 1 18 18 TRP CH2 C 13 124.763 0.1 . 1 . . . . . 18 TRP CH2 . 34044 1 241 . 1 1 18 18 TRP N N 15 121.787 0.1 . 1 . . . . . 18 TRP N . 34044 1 242 . 1 1 18 18 TRP NE1 N 15 128.198 0.1 . 1 . . . . . 18 TRP NE1 . 34044 1 243 . 1 1 19 19 ALA H H 1 8.365 0.01 . 1 . . . . . 19 ALA H . 34044 1 244 . 1 1 19 19 ALA HA H 1 3.980 0.01 . 1 . . . . . 19 ALA HA . 34044 1 245 . 1 1 19 19 ALA HB1 H 1 1.426 0.01 . 1 . . . . . 19 ALA HB1 . 34044 1 246 . 1 1 19 19 ALA HB2 H 1 1.426 0.01 . 1 . . . . . 19 ALA HB2 . 34044 1 247 . 1 1 19 19 ALA HB3 H 1 1.426 0.01 . 1 . . . . . 19 ALA HB3 . 34044 1 248 . 1 1 19 19 ALA C C 13 179.1 0.1 . 1 . . . . . 19 ALA C . 34044 1 249 . 1 1 19 19 ALA CA C 13 56.099 0.1 . 1 . . . . . 19 ALA CA . 34044 1 250 . 1 1 19 19 ALA CB C 13 18.486 0.1 . 1 . . . . . 19 ALA CB . 34044 1 251 . 1 1 19 19 ALA N N 15 122.597 0.1 . 1 . . . . . 19 ALA N . 34044 1 252 . 1 1 20 20 LYS H H 1 7.984 0.01 . 1 . . . . . 20 LYS H . 34044 1 253 . 1 1 20 20 LYS HA H 1 3.700 0.01 . 1 . . . . . 20 LYS HA . 34044 1 254 . 1 1 20 20 LYS HB2 H 1 1.579 0.01 . 2 . . . . . 20 LYS HB2 . 34044 1 255 . 1 1 20 20 LYS HB3 H 1 1.472 0.01 . 2 . . . . . 20 LYS HB3 . 34044 1 256 . 1 1 20 20 LYS HG2 H 1 1.096 0.01 . 2 . . . . . 20 LYS HG2 . 34044 1 257 . 1 1 20 20 LYS HG3 H 1 1.014 0.01 . 2 . . . . . 20 LYS HG3 . 34044 1 258 . 1 1 20 20 LYS HD2 H 1 1.314 0.01 . 1 . . . . . 20 LYS HD2 . 34044 1 259 . 1 1 20 20 LYS HD3 H 1 1.314 0.01 . 1 . . . . . 20 LYS HD3 . 34044 1 260 . 1 1 20 20 LYS C C 13 177.9 0.1 . 1 . . . . . 20 LYS C . 34044 1 261 . 1 1 20 20 LYS CA C 13 58.289 0.1 . 1 . . . . . 20 LYS CA . 34044 1 262 . 1 1 20 20 LYS CB C 13 31.258 0.1 . 1 . . . . . 20 LYS CB . 34044 1 263 . 1 1 20 20 LYS CG C 13 24.298 0.1 . 1 . . . . . 20 LYS CG . 34044 1 264 . 1 1 20 20 LYS CD C 13 28.287 0.1 . 1 . . . . . 20 LYS CD . 34044 1 265 . 1 1 20 20 LYS N N 15 114.365 0.1 . 1 . . . . . 20 LYS N . 34044 1 266 . 1 1 21 21 SER H H 1 7.394 0.01 . 1 . . . . . 21 SER H . 34044 1 267 . 1 1 21 21 SER HA H 1 4.314 0.01 . 1 . . . . . 21 SER HA . 34044 1 268 . 1 1 21 21 SER HB2 H 1 3.565 0.01 . 2 . . . . . 21 SER HB2 . 34044 1 269 . 1 1 21 21 SER HB3 H 1 3.659 0.01 . 2 . . . . . 21 SER HB3 . 34044 1 270 . 1 1 21 21 SER C C 13 173.8 0.1 . 1 . . . . . 21 SER C . 34044 1 271 . 1 1 21 21 SER CA C 13 58.530 0.1 . 1 . . . . . 21 SER CA . 34044 1 272 . 1 1 21 21 SER CB C 13 63.868 0.1 . 1 . . . . . 21 SER CB . 34044 1 273 . 1 1 21 21 SER N N 15 111.141 0.1 . 1 . . . . . 21 SER N . 34044 1 274 . 1 1 22 22 HIS H H 1 7.306 0.01 . 1 . . . . . 22 HIS H . 34044 1 275 . 1 1 22 22 HIS HA H 1 4.426 0.01 . 1 . . . . . 22 HIS HA . 34044 1 276 . 1 1 22 22 HIS HB2 H 1 2.489 0.01 . 2 . . . . . 22 HIS HB2 . 34044 1 277 . 1 1 22 22 HIS HB3 H 1 1.617 0.01 . 2 . . . . . 22 HIS HB3 . 34044 1 278 . 1 1 22 22 HIS HD2 H 1 6.623 0.01 . 1 . . . . . 22 HIS HD2 . 34044 1 279 . 1 1 22 22 HIS HE1 H 1 7.740 0.01 . 1 . . . . . 22 HIS HE1 . 34044 1 280 . 1 1 22 22 HIS C C 13 174.2 0.1 . 1 . . . . . 22 HIS C . 34044 1 281 . 1 1 22 22 HIS CA C 13 54.613 0.1 . 1 . . . . . 22 HIS CA . 34044 1 282 . 1 1 22 22 HIS CB C 13 26.938 0.1 . 1 . . . . . 22 HIS CB . 34044 1 283 . 1 1 22 22 HIS CD2 C 13 118.349 0.1 . 1 . . . . . 22 HIS CD2 . 34044 1 284 . 1 1 22 22 HIS CE1 C 13 134.228 0.1 . 1 . . . . . 22 HIS CE1 . 34044 1 285 . 1 1 22 22 HIS N N 15 121.915 0.1 . 1 . . . . . 22 HIS N . 34044 1 286 . 1 1 23 23 VAL H H 1 7.377 0.01 . 1 . . . . . 23 VAL H . 34044 1 287 . 1 1 23 23 VAL HA H 1 3.538 0.01 . 1 . . . . . 23 VAL HA . 34044 1 288 . 1 1 23 23 VAL HB H 1 1.969 0.01 . 1 . . . . . 23 VAL HB . 34044 1 289 . 1 1 23 23 VAL HG11 H 1 0.977 0.01 . 2 . . . . . 23 VAL HG11 . 34044 1 290 . 1 1 23 23 VAL HG12 H 1 0.977 0.01 . 2 . . . . . 23 VAL HG12 . 34044 1 291 . 1 1 23 23 VAL HG13 H 1 0.977 0.01 . 2 . . . . . 23 VAL HG13 . 34044 1 292 . 1 1 23 23 VAL HG21 H 1 0.945 0.01 . 2 . . . . . 23 VAL HG21 . 34044 1 293 . 1 1 23 23 VAL HG22 H 1 0.945 0.01 . 2 . . . . . 23 VAL HG22 . 34044 1 294 . 1 1 23 23 VAL HG23 H 1 0.945 0.01 . 2 . . . . . 23 VAL HG23 . 34044 1 295 . 1 1 23 23 VAL C C 13 177 0.1 . 1 . . . . . 23 VAL C . 34044 1 296 . 1 1 23 23 VAL CA C 13 66.712 0.1 . 1 . . . . . 23 VAL CA . 34044 1 297 . 1 1 23 23 VAL CB C 13 31.943 0.1 . 1 . . . . . 23 VAL CB . 34044 1 298 . 1 1 23 23 VAL CG1 C 13 22.150 0.1 . 2 . . . . . 23 VAL CG1 . 34044 1 299 . 1 1 23 23 VAL CG2 C 13 20.851 0.1 . 2 . . . . . 23 VAL CG2 . 34044 1 300 . 1 1 23 23 VAL N N 15 120.228 0.1 . 1 . . . . . 23 VAL N . 34044 1 301 . 1 1 24 24 GLY H H 1 8.430 0.01 . 1 . . . . . 24 GLY H . 34044 1 302 . 1 1 24 24 GLY HA2 H 1 3.882 0.01 . 2 . . . . . 24 GLY HA2 . 34044 1 303 . 1 1 24 24 GLY HA3 H 1 3.793 0.01 . 2 . . . . . 24 GLY HA3 . 34044 1 304 . 1 1 24 24 GLY CA C 13 47.161 0.1 . 1 . . . . . 24 GLY CA . 34044 1 305 . 1 1 24 24 GLY N N 15 106.766 0.1 . 1 . . . . . 24 GLY N . 34044 1 306 . 1 1 25 25 LYS H H 1 7.446 0.01 . 1 . . . . . 25 LYS H . 34044 1 307 . 1 1 25 25 LYS HA H 1 3.806 0.01 . 1 . . . . . 25 LYS HA . 34044 1 308 . 1 1 25 25 LYS HB2 H 1 1.562 0.01 . 2 . . . . . 25 LYS HB2 . 34044 1 309 . 1 1 25 25 LYS HB3 H 1 1.326 0.01 . 2 . . . . . 25 LYS HB3 . 34044 1 310 . 1 1 25 25 LYS HG2 H 1 0.935 0.01 . 2 . . . . . 25 LYS HG2 . 34044 1 311 . 1 1 25 25 LYS HG3 H 1 0.321 0.01 . 2 . . . . . 25 LYS HG3 . 34044 1 312 . 1 1 25 25 LYS HD2 H 1 1.401 0.01 . 1 . . . . . 25 LYS HD2 . 34044 1 313 . 1 1 25 25 LYS HD3 H 1 1.401 0.01 . 1 . . . . . 25 LYS HD3 . 34044 1 314 . 1 1 25 25 LYS HE2 H 1 2.801 0.01 . 2 . . . . . 25 LYS HE2 . 34044 1 315 . 1 1 25 25 LYS HE3 H 1 2.757 0.01 . 2 . . . . . 25 LYS HE3 . 34044 1 316 . 1 1 25 25 LYS C C 13 177.1 0.1 . 1 . . . . . 25 LYS C . 34044 1 317 . 1 1 25 25 LYS CA C 13 57.268 0.1 . 1 . . . . . 25 LYS CA . 34044 1 318 . 1 1 25 25 LYS CB C 13 31.186 0.1 . 1 . . . . . 25 LYS CB . 34044 1 319 . 1 1 25 25 LYS CG C 13 22.917 0.1 . 1 . . . . . 25 LYS CG . 34044 1 320 . 1 1 25 25 LYS CD C 13 27.641 0.1 . 1 . . . . . 25 LYS CD . 34044 1 321 . 1 1 25 25 LYS CE C 13 41.779 0.1 . 1 . . . . . 25 LYS CE . 34044 1 322 . 1 1 25 25 LYS N N 15 123.035 0.1 . 1 . . . . . 25 LYS N . 34044 1 323 . 1 1 26 26 VAL H H 1 7.636 0.01 . 1 . . . . . 26 VAL H . 34044 1 324 . 1 1 26 26 VAL HA H 1 3.746 0.01 . 1 . . . . . 26 VAL HA . 34044 1 325 . 1 1 26 26 VAL HB H 1 2.071 0.01 . 1 . . . . . 26 VAL HB . 34044 1 326 . 1 1 26 26 VAL HG11 H 1 1.211 0.01 . 2 . . . . . 26 VAL HG11 . 34044 1 327 . 1 1 26 26 VAL HG12 H 1 1.211 0.01 . 2 . . . . . 26 VAL HG12 . 34044 1 328 . 1 1 26 26 VAL HG13 H 1 1.211 0.01 . 2 . . . . . 26 VAL HG13 . 34044 1 329 . 1 1 26 26 VAL HG21 H 1 1.012 0.01 . 2 . . . . . 26 VAL HG21 . 34044 1 330 . 1 1 26 26 VAL HG22 H 1 1.012 0.01 . 2 . . . . . 26 VAL HG22 . 34044 1 331 . 1 1 26 26 VAL HG23 H 1 1.012 0.01 . 2 . . . . . 26 VAL HG23 . 34044 1 332 . 1 1 26 26 VAL C C 13 178.4 0.1 . 1 . . . . . 26 VAL C . 34044 1 333 . 1 1 26 26 VAL CA C 13 66.412 0.1 . 1 . . . . . 26 VAL CA . 34044 1 334 . 1 1 26 26 VAL CB C 13 31.068 0.1 . 1 . . . . . 26 VAL CB . 34044 1 335 . 1 1 26 26 VAL CG1 C 13 23.662 0.1 . 2 . . . . . 26 VAL CG1 . 34044 1 336 . 1 1 26 26 VAL CG2 C 13 23.909 0.1 . 2 . . . . . 26 VAL CG2 . 34044 1 337 . 1 1 26 26 VAL N N 15 116.961 0.1 . 1 . . . . . 26 VAL N . 34044 1 338 . 1 1 27 27 TRP H H 1 8.865 0.01 . 1 . . . . . 27 TRP H . 34044 1 339 . 1 1 27 27 TRP HB2 H 1 3.374 0.01 . 2 . . . . . 27 TRP HB2 . 34044 1 340 . 1 1 27 27 TRP HB3 H 1 3.298 0.01 . 2 . . . . . 27 TRP HB3 . 34044 1 341 . 1 1 27 27 TRP HD1 H 1 7.183 0.01 . 1 . . . . . 27 TRP HD1 . 34044 1 342 . 1 1 27 27 TRP HE1 H 1 10.017 0.01 . 1 . . . . . 27 TRP HE1 . 34044 1 343 . 1 1 27 27 TRP HZ2 H 1 6.902 0.01 . 1 . . . . . 27 TRP HZ2 . 34044 1 344 . 1 1 27 27 TRP HH2 H 1 6.672 0.01 . 1 . . . . . 27 TRP HH2 . 34044 1 345 . 1 1 27 27 TRP C C 13 178.5 0.1 . 1 . . . . . 27 TRP C . 34044 1 346 . 1 1 27 27 TRP CB C 13 29.851 0.1 . 1 . . . . . 27 TRP CB . 34044 1 347 . 1 1 27 27 TRP CD1 C 13 127.493 0.1 . 1 . . . . . 27 TRP CD1 . 34044 1 348 . 1 1 27 27 TRP CZ2 C 13 114.232 0.1 . 1 . . . . . 27 TRP CZ2 . 34044 1 349 . 1 1 27 27 TRP CH2 C 13 123.752 0.1 . 1 . . . . . 27 TRP CH2 . 34044 1 350 . 1 1 27 27 TRP N N 15 119.913 0.1 . 1 . . . . . 27 TRP N . 34044 1 351 . 1 1 27 27 TRP NE1 N 15 129.916 0.1 . 1 . . . . . 27 TRP NE1 . 34044 1 352 . 1 1 28 28 GLU H H 1 7.643 0.01 . 1 . . . . . 28 GLU H . 34044 1 353 . 1 1 28 28 GLU HA H 1 3.961 0.01 . 1 . . . . . 28 GLU HA . 34044 1 354 . 1 1 28 28 GLU HB2 H 1 2.162 0.01 . 1 . . . . . 28 GLU HB2 . 34044 1 355 . 1 1 28 28 GLU HB3 H 1 2.162 0.01 . 1 . . . . . 28 GLU HB3 . 34044 1 356 . 1 1 28 28 GLU HG2 H 1 2.466 0.01 . 2 . . . . . 28 GLU HG2 . 34044 1 357 . 1 1 28 28 GLU HG3 H 1 2.236 0.01 . 2 . . . . . 28 GLU HG3 . 34044 1 358 . 1 1 28 28 GLU C C 13 180.5 0.1 . 1 . . . . . 28 GLU C . 34044 1 359 . 1 1 28 28 GLU CA C 13 59.803 0.1 . 1 . . . . . 28 GLU CA . 34044 1 360 . 1 1 28 28 GLU CB C 13 28.870 0.1 . 1 . . . . . 28 GLU CB . 34044 1 361 . 1 1 28 28 GLU CG C 13 35.772 0.1 . 1 . . . . . 28 GLU CG . 34044 1 362 . 1 1 28 28 GLU N N 15 118.976 0.1 . 1 . . . . . 28 GLU N . 34044 1 363 . 1 1 29 29 TRP H H 1 8.268 0.01 . 1 . . . . . 29 TRP H . 34044 1 364 . 1 1 29 29 TRP HB2 H 1 3.938 0.01 . 2 . . . . . 29 TRP HB2 . 34044 1 365 . 1 1 29 29 TRP HB3 H 1 3.166 0.01 . 2 . . . . . 29 TRP HB3 . 34044 1 366 . 1 1 29 29 TRP HD1 H 1 7.183 0.01 . 1 . . . . . 29 TRP HD1 . 34044 1 367 . 1 1 29 29 TRP HE1 H 1 9.652 0.01 . 1 . . . . . 29 TRP HE1 . 34044 1 368 . 1 1 29 29 TRP HZ2 H 1 7.308 0.01 . 1 . . . . . 29 TRP HZ2 . 34044 1 369 . 1 1 29 29 TRP HZ3 H 1 7.044 0.01 . 1 . . . . . 29 TRP HZ3 . 34044 1 370 . 1 1 29 29 TRP HH2 H 1 6.814 0.01 . 1 . . . . . 29 TRP HH2 . 34044 1 371 . 1 1 29 29 TRP C C 13 180.3 0.1 . 1 . . . . . 29 TRP C . 34044 1 372 . 1 1 29 29 TRP CB C 13 28.941 0.1 . 1 . . . . . 29 TRP CB . 34044 1 373 . 1 1 29 29 TRP CD1 C 13 124.756 0.1 . 1 . . . . . 29 TRP CD1 . 34044 1 374 . 1 1 29 29 TRP CZ2 C 13 114.454 0.1 . 1 . . . . . 29 TRP CZ2 . 34044 1 375 . 1 1 29 29 TRP CZ3 C 13 121.566 0.1 . 1 . . . . . 29 TRP CZ3 . 34044 1 376 . 1 1 29 29 TRP CH2 C 13 124.739 0.1 . 1 . . . . . 29 TRP CH2 . 34044 1 377 . 1 1 29 29 TRP N N 15 121.194 0.1 . 1 . . . . . 29 TRP N . 34044 1 378 . 1 1 29 29 TRP NE1 N 15 128.364 0.1 . 1 . . . . . 29 TRP NE1 . 34044 1 379 . 1 1 30 30 LEU H H 1 9.181 0.01 . 1 . . . . . 30 LEU H . 34044 1 380 . 1 1 30 30 LEU HA H 1 4.242 0.01 . 1 . . . . . 30 LEU HA . 34044 1 381 . 1 1 30 30 LEU HB2 H 1 2.075 0.01 . 2 . . . . . 30 LEU HB2 . 34044 1 382 . 1 1 30 30 LEU HB3 H 1 1.709 0.01 . 2 . . . . . 30 LEU HB3 . 34044 1 383 . 1 1 30 30 LEU HG H 1 1.770 0.01 . 1 . . . . . 30 LEU HG . 34044 1 384 . 1 1 30 30 LEU HD11 H 1 0.737 0.01 . 2 . . . . . 30 LEU HD11 . 34044 1 385 . 1 1 30 30 LEU HD12 H 1 0.737 0.01 . 2 . . . . . 30 LEU HD12 . 34044 1 386 . 1 1 30 30 LEU HD13 H 1 0.737 0.01 . 2 . . . . . 30 LEU HD13 . 34044 1 387 . 1 1 30 30 LEU HD21 H 1 0.969 0.01 . 2 . . . . . 30 LEU HD21 . 34044 1 388 . 1 1 30 30 LEU HD22 H 1 0.969 0.01 . 2 . . . . . 30 LEU HD22 . 34044 1 389 . 1 1 30 30 LEU HD23 H 1 0.969 0.01 . 2 . . . . . 30 LEU HD23 . 34044 1 390 . 1 1 30 30 LEU C C 13 181.8 0.1 . 1 . . . . . 30 LEU C . 34044 1 391 . 1 1 30 30 LEU CA C 13 58.679 0.1 . 1 . . . . . 30 LEU CA . 34044 1 392 . 1 1 30 30 LEU CB C 13 42.388 0.1 . 1 . . . . . 30 LEU CB . 34044 1 393 . 1 1 30 30 LEU CG C 13 27.080 0.1 . 1 . . . . . 30 LEU CG . 34044 1 394 . 1 1 30 30 LEU CD1 C 13 25.371 0.1 . 2 . . . . . 30 LEU CD1 . 34044 1 395 . 1 1 30 30 LEU CD2 C 13 23.682 0.1 . 2 . . . . . 30 LEU CD2 . 34044 1 396 . 1 1 30 30 LEU N N 15 122.683 0.1 . 1 . . . . . 30 LEU N . 34044 1 397 . 1 1 31 31 LYS H H 1 9.071 0.01 . 1 . . . . . 31 LYS H . 34044 1 398 . 1 1 31 31 LYS HA H 1 4.067 0.01 . 1 . . . . . 31 LYS HA . 34044 1 399 . 1 1 31 31 LYS HB2 H 1 1.805 0.01 . 1 . . . . . 31 LYS HB2 . 34044 1 400 . 1 1 31 31 LYS HB3 H 1 1.805 0.01 . 1 . . . . . 31 LYS HB3 . 34044 1 401 . 1 1 31 31 LYS HG2 H 1 1.538 0.01 . 2 . . . . . 31 LYS HG2 . 34044 1 402 . 1 1 31 31 LYS HG3 H 1 1.411 0.01 . 2 . . . . . 31 LYS HG3 . 34044 1 403 . 1 1 31 31 LYS HD2 H 1 1.558 0.01 . 1 . . . . . 31 LYS HD2 . 34044 1 404 . 1 1 31 31 LYS HD3 H 1 1.558 0.01 . 1 . . . . . 31 LYS HD3 . 34044 1 405 . 1 1 31 31 LYS HE2 H 1 2.801 0.01 . 2 . . . . . 31 LYS HE2 . 34044 1 406 . 1 1 31 31 LYS HE3 H 1 2.764 0.01 . 2 . . . . . 31 LYS HE3 . 34044 1 407 . 1 1 31 31 LYS C C 13 178.1 0.1 . 1 . . . . . 31 LYS C . 34044 1 408 . 1 1 31 31 LYS CA C 13 59.212 0.1 . 1 . . . . . 31 LYS CA . 34044 1 409 . 1 1 31 31 LYS CB C 13 31.998 0.1 . 1 . . . . . 31 LYS CB . 34044 1 410 . 1 1 31 31 LYS CG C 13 25.374 0.1 . 1 . . . . . 31 LYS CG . 34044 1 411 . 1 1 31 31 LYS CD C 13 29.162 0.1 . 1 . . . . . 31 LYS CD . 34044 1 412 . 1 1 31 31 LYS CE C 13 42.012 0.1 . 1 . . . . . 31 LYS CE . 34044 1 413 . 1 1 31 31 LYS N N 15 121.282 0.1 . 1 . . . . . 31 LYS N . 34044 1 414 . 1 1 32 32 SER H H 1 7.872 0.01 . 1 . . . . . 32 SER H . 34044 1 415 . 1 1 32 32 SER HA H 1 4.598 0.01 . 1 . . . . . 32 SER HA . 34044 1 416 . 1 1 32 32 SER HB2 H 1 4.299 0.01 . 2 . . . . . 32 SER HB2 . 34044 1 417 . 1 1 32 32 SER HB3 H 1 4.221 0.01 . 2 . . . . . 32 SER HB3 . 34044 1 418 . 1 1 32 32 SER C C 13 174.6 0.1 . 1 . . . . . 32 SER C . 34044 1 419 . 1 1 32 32 SER CA C 13 59.455 0.1 . 1 . . . . . 32 SER CA . 34044 1 420 . 1 1 32 32 SER CB C 13 64.252 0.1 . 1 . . . . . 32 SER CB . 34044 1 421 . 1 1 32 32 SER N N 15 113.381 0.1 . 1 . . . . . 32 SER N . 34044 1 422 . 1 1 33 33 GLY H H 1 7.921 0.01 . 1 . . . . . 33 GLY H . 34044 1 423 . 1 1 33 33 GLY HA2 H 1 4.338 0.01 . 2 . . . . . 33 GLY HA2 . 34044 1 424 . 1 1 33 33 GLY HA3 H 1 3.783 0.01 . 2 . . . . . 33 GLY HA3 . 34044 1 425 . 1 1 33 33 GLY CA C 13 45.229 0.1 . 1 . . . . . 33 GLY CA . 34044 1 426 . 1 1 33 33 GLY N N 15 108.699 0.1 . 1 . . . . . 33 GLY N . 34044 1 427 . 1 1 34 34 ALA H H 1 7.487 0.01 . 1 . . . . . 34 ALA H . 34044 1 428 . 1 1 34 34 ALA HA H 1 4.363 0.01 . 1 . . . . . 34 ALA HA . 34044 1 429 . 1 1 34 34 ALA HB1 H 1 1.246 0.01 . 1 . . . . . 34 ALA HB1 . 34044 1 430 . 1 1 34 34 ALA HB2 H 1 1.246 0.01 . 1 . . . . . 34 ALA HB2 . 34044 1 431 . 1 1 34 34 ALA HB3 H 1 1.246 0.01 . 1 . . . . . 34 ALA HB3 . 34044 1 432 . 1 1 34 34 ALA C C 13 177.1 0.1 . 1 . . . . . 34 ALA C . 34044 1 433 . 1 1 34 34 ALA CA C 13 52.450 0.1 . 1 . . . . . 34 ALA CA . 34044 1 434 . 1 1 34 34 ALA CB C 13 20.205 0.1 . 1 . . . . . 34 ALA CB . 34044 1 435 . 1 1 34 34 ALA N N 15 123.078 0.1 . 1 . . . . . 34 ALA N . 34044 1 436 . 1 1 35 35 THR H H 1 8.195 0.01 . 1 . . . . . 35 THR H . 34044 1 437 . 1 1 35 35 THR HA H 1 4.192 0.01 . 1 . . . . . 35 THR HA . 34044 1 438 . 1 1 35 35 THR HB H 1 4.517 0.01 . 1 . . . . . 35 THR HB . 34044 1 439 . 1 1 35 35 THR HG21 H 1 1.189 0.01 . 1 . . . . . 35 THR HG21 . 34044 1 440 . 1 1 35 35 THR HG22 H 1 1.189 0.01 . 1 . . . . . 35 THR HG22 . 34044 1 441 . 1 1 35 35 THR HG23 H 1 1.189 0.01 . 1 . . . . . 35 THR HG23 . 34044 1 442 . 1 1 35 35 THR C C 13 175.3 0.1 . 1 . . . . . 35 THR C . 34044 1 443 . 1 1 35 35 THR CA C 13 60.036 0.1 . 1 . . . . . 35 THR CA . 34044 1 444 . 1 1 35 35 THR CB C 13 70.850 0.1 . 1 . . . . . 35 THR CB . 34044 1 445 . 1 1 35 35 THR CG2 C 13 21.673 0.1 . 1 . . . . . 35 THR CG2 . 34044 1 446 . 1 1 35 35 THR N N 15 110.443 0.1 . 1 . . . . . 35 THR N . 34044 1 447 . 1 1 36 36 TYR H H 1 8.600 0.01 . 1 . . . . . 36 TYR H . 34044 1 448 . 1 1 36 36 TYR HA H 1 3.999 0.01 . 1 . . . . . 36 TYR HA . 34044 1 449 . 1 1 36 36 TYR HB2 H 1 2.234 0.01 . 2 . . . . . 36 TYR HB2 . 34044 1 450 . 1 1 36 36 TYR HB3 H 1 1.995 0.01 . 2 . . . . . 36 TYR HB3 . 34044 1 451 . 1 1 36 36 TYR HD1 H 1 6.486 0.01 . 3 . . . . . 36 TYR HD1 . 34044 1 452 . 1 1 36 36 TYR HD2 H 1 6.486 0.01 . 3 . . . . . 36 TYR HD2 . 34044 1 453 . 1 1 36 36 TYR HE1 H 1 6.647 0.01 . 3 . . . . . 36 TYR HE1 . 34044 1 454 . 1 1 36 36 TYR HE2 H 1 6.647 0.01 . 3 . . . . . 36 TYR HE2 . 34044 1 455 . 1 1 36 36 TYR C C 13 177.7 0.1 . 1 . . . . . 36 TYR C . 34044 1 456 . 1 1 36 36 TYR CA C 13 58.008 0.1 . 1 . . . . . 36 TYR CA . 34044 1 457 . 1 1 36 36 TYR CB C 13 34.156 0.1 . 1 . . . . . 36 TYR CB . 34044 1 458 . 1 1 36 36 TYR CD1 C 13 130.845 0.1 . 3 . . . . . 36 TYR CD1 . 34044 1 459 . 1 1 36 36 TYR CD2 C 13 130.845 0.1 . 3 . . . . . 36 TYR CD2 . 34044 1 460 . 1 1 36 36 TYR CE1 C 13 118.105 0.1 . 3 . . . . . 36 TYR CE1 . 34044 1 461 . 1 1 36 36 TYR CE2 C 13 118.105 0.1 . 3 . . . . . 36 TYR CE2 . 34044 1 462 . 1 1 36 36 TYR N N 15 119.208 0.1 . 1 . . . . . 36 TYR N . 34044 1 463 . 1 1 37 37 GLU H H 1 8.050 0.01 . 1 . . . . . 37 GLU H . 34044 1 464 . 1 1 37 37 GLU HA H 1 3.911 0.01 . 1 . . . . . 37 GLU HA . 34044 1 465 . 1 1 37 37 GLU HB2 H 1 1.856 0.01 . 2 . . . . . 37 GLU HB2 . 34044 1 466 . 1 1 37 37 GLU HB3 H 1 1.746 0.01 . 2 . . . . . 37 GLU HB3 . 34044 1 467 . 1 1 37 37 GLU HG2 H 1 2.353 0.01 . 2 . . . . . 37 GLU HG2 . 34044 1 468 . 1 1 37 37 GLU HG3 H 1 2.164 0.01 . 2 . . . . . 37 GLU HG3 . 34044 1 469 . 1 1 37 37 GLU C C 13 178.5 0.1 . 1 . . . . . 37 GLU C . 34044 1 470 . 1 1 37 37 GLU CA C 13 59.453 0.1 . 1 . . . . . 37 GLU CA . 34044 1 471 . 1 1 37 37 GLU CB C 13 28.631 0.1 . 1 . . . . . 37 GLU CB . 34044 1 472 . 1 1 37 37 GLU CG C 13 35.375 0.1 . 1 . . . . . 37 GLU CG . 34044 1 473 . 1 1 37 37 GLU N N 15 116.754 0.1 . 1 . . . . . 37 GLU N . 34044 1 474 . 1 1 38 38 GLN H H 1 7.505 0.01 . 1 . . . . . 38 GLN H . 34044 1 475 . 1 1 38 38 GLN HA H 1 3.234 0.01 . 1 . . . . . 38 GLN HA . 34044 1 476 . 1 1 38 38 GLN HB2 H 1 1.576 0.01 . 2 . . . . . 38 GLN HB2 . 34044 1 477 . 1 1 38 38 GLN HB3 H 1 0.560 0.01 . 2 . . . . . 38 GLN HB3 . 34044 1 478 . 1 1 38 38 GLN HG2 H 1 1.644 0.01 . 2 . . . . . 38 GLN HG2 . 34044 1 479 . 1 1 38 38 GLN HG3 H 1 1.386 0.01 . 2 . . . . . 38 GLN HG3 . 34044 1 480 . 1 1 38 38 GLN C C 13 176.8 0.1 . 1 . . . . . 38 GLN C . 34044 1 481 . 1 1 38 38 GLN CA C 13 58.322 0.1 . 1 . . . . . 38 GLN CA . 34044 1 482 . 1 1 38 38 GLN CB C 13 28.337 0.1 . 1 . . . . . 38 GLN CB . 34044 1 483 . 1 1 38 38 GLN CG C 13 34.250 0.1 . 1 . . . . . 38 GLN CG . 34044 1 484 . 1 1 38 38 GLN N N 15 120.128 0.1 . 1 . . . . . 38 GLN N . 34044 1 485 . 1 1 39 39 ILE H H 1 7.678 0.01 . 1 . . . . . 39 ILE H . 34044 1 486 . 1 1 39 39 ILE HA H 1 2.989 0.01 . 1 . . . . . 39 ILE HA . 34044 1 487 . 1 1 39 39 ILE HB H 1 1.815 0.01 . 1 . . . . . 39 ILE HB . 34044 1 488 . 1 1 39 39 ILE HG12 H 1 1.614 0.01 . 2 . . . . . 39 ILE HG12 . 34044 1 489 . 1 1 39 39 ILE HG13 H 1 1.049 0.01 . 2 . . . . . 39 ILE HG13 . 34044 1 490 . 1 1 39 39 ILE HG21 H 1 1.238 0.01 . 1 . . . . . 39 ILE HG21 . 34044 1 491 . 1 1 39 39 ILE HG22 H 1 1.238 0.01 . 1 . . . . . 39 ILE HG22 . 34044 1 492 . 1 1 39 39 ILE HG23 H 1 1.238 0.01 . 1 . . . . . 39 ILE HG23 . 34044 1 493 . 1 1 39 39 ILE HD11 H 1 0.904 0.01 . 1 . . . . . 39 ILE HD11 . 34044 1 494 . 1 1 39 39 ILE HD12 H 1 0.904 0.01 . 1 . . . . . 39 ILE HD12 . 34044 1 495 . 1 1 39 39 ILE HD13 H 1 0.904 0.01 . 1 . . . . . 39 ILE HD13 . 34044 1 496 . 1 1 39 39 ILE C C 13 176.9 0.1 . 1 . . . . . 39 ILE C . 34044 1 497 . 1 1 39 39 ILE CA C 13 65.818 0.1 . 1 . . . . . 39 ILE CA . 34044 1 498 . 1 1 39 39 ILE CB C 13 37.643 0.1 . 1 . . . . . 39 ILE CB . 34044 1 499 . 1 1 39 39 ILE CG1 C 13 30.028 0.1 . 1 . . . . . 39 ILE CG1 . 34044 1 500 . 1 1 39 39 ILE CG2 C 13 17.694 0.1 . 1 . . . . . 39 ILE CG2 . 34044 1 501 . 1 1 39 39 ILE CD1 C 13 14.709 0.1 . 1 . . . . . 39 ILE CD1 . 34044 1 502 . 1 1 39 39 ILE N N 15 117.847 0.1 . 1 . . . . . 39 ILE N . 34044 1 503 . 1 1 40 40 LYS H H 1 8.292 0.01 . 1 . . . . . 40 LYS H . 34044 1 504 . 1 1 40 40 LYS HA H 1 3.536 0.01 . 1 . . . . . 40 LYS HA . 34044 1 505 . 1 1 40 40 LYS HB2 H 1 2.133 0.01 . 2 . . . . . 40 LYS HB2 . 34044 1 506 . 1 1 40 40 LYS HB3 H 1 1.863 0.01 . 2 . . . . . 40 LYS HB3 . 34044 1 507 . 1 1 40 40 LYS HG2 H 1 1.229 0.01 . 1 . . . . . 40 LYS HG2 . 34044 1 508 . 1 1 40 40 LYS HG3 H 1 1.229 0.01 . 1 . . . . . 40 LYS HG3 . 34044 1 509 . 1 1 40 40 LYS HD2 H 1 1.606 0.01 . 2 . . . . . 40 LYS HD2 . 34044 1 510 . 1 1 40 40 LYS HD3 H 1 1.541 0.01 . 2 . . . . . 40 LYS HD3 . 34044 1 511 . 1 1 40 40 LYS HE2 H 1 2.873 0.01 . 2 . . . . . 40 LYS HE2 . 34044 1 512 . 1 1 40 40 LYS HE3 H 1 2.822 0.01 . 2 . . . . . 40 LYS HE3 . 34044 1 513 . 1 1 40 40 LYS C C 13 177.2 0.1 . 1 . . . . . 40 LYS C . 34044 1 514 . 1 1 40 40 LYS CA C 13 60.715 0.1 . 1 . . . . . 40 LYS CA . 34044 1 515 . 1 1 40 40 LYS CB C 13 32.294 0.1 . 1 . . . . . 40 LYS CB . 34044 1 516 . 1 1 40 40 LYS CG C 13 24.079 0.1 . 1 . . . . . 40 LYS CG . 34044 1 517 . 1 1 40 40 LYS CD C 13 29.820 0.1 . 1 . . . . . 40 LYS CD . 34044 1 518 . 1 1 40 40 LYS CE C 13 41.492 0.1 . 1 . . . . . 40 LYS CE . 34044 1 519 . 1 1 40 40 LYS N N 15 119.178 0.1 . 1 . . . . . 40 LYS N . 34044 1 520 . 1 1 41 41 GLU H H 1 7.455 0.01 . 1 . . . . . 41 GLU H . 34044 1 521 . 1 1 41 41 GLU HA H 1 3.891 0.01 . 1 . . . . . 41 GLU HA . 34044 1 522 . 1 1 41 41 GLU HB2 H 1 1.829 0.01 . 1 . . . . . 41 GLU HB2 . 34044 1 523 . 1 1 41 41 GLU HB3 H 1 1.829 0.01 . 1 . . . . . 41 GLU HB3 . 34044 1 524 . 1 1 41 41 GLU HG2 H 1 2.425 0.01 . 2 . . . . . 41 GLU HG2 . 34044 1 525 . 1 1 41 41 GLU HG3 H 1 2.134 0.01 . 2 . . . . . 41 GLU HG3 . 34044 1 526 . 1 1 41 41 GLU C C 13 179.9 0.1 . 1 . . . . . 41 GLU C . 34044 1 527 . 1 1 41 41 GLU CA C 13 59.145 0.1 . 1 . . . . . 41 GLU CA . 34044 1 528 . 1 1 41 41 GLU CB C 13 28.384 0.1 . 1 . . . . . 41 GLU CB . 34044 1 529 . 1 1 41 41 GLU CG C 13 35.327 0.1 . 1 . . . . . 41 GLU CG . 34044 1 530 . 1 1 41 41 GLU N N 15 118.044 0.1 . 1 . . . . . 41 GLU N . 34044 1 531 . 1 1 42 42 TRP H H 1 8.145 0.01 . 1 . . . . . 42 TRP H . 34044 1 532 . 1 1 42 42 TRP HA H 1 4.421 0.01 . 1 . . . . . 42 TRP HA . 34044 1 533 . 1 1 42 42 TRP HB2 H 1 2.476 0.01 . 2 . . . . . 42 TRP HB2 . 34044 1 534 . 1 1 42 42 TRP HB3 H 1 2.442 0.01 . 2 . . . . . 42 TRP HB3 . 34044 1 535 . 1 1 42 42 TRP HD1 H 1 6.770 0.01 . 1 . . . . . 42 TRP HD1 . 34044 1 536 . 1 1 42 42 TRP HE1 H 1 9.806 0.01 . 1 . . . . . 42 TRP HE1 . 34044 1 537 . 1 1 42 42 TRP HE3 H 1 5.184 0.01 . 1 . . . . . 42 TRP HE3 . 34044 1 538 . 1 1 42 42 TRP HZ2 H 1 7.171 0.01 . 1 . . . . . 42 TRP HZ2 . 34044 1 539 . 1 1 42 42 TRP HZ3 H 1 6.055 0.01 . 1 . . . . . 42 TRP HZ3 . 34044 1 540 . 1 1 42 42 TRP HH2 H 1 6.885 0.01 . 1 . . . . . 42 TRP HH2 . 34044 1 541 . 1 1 42 42 TRP C C 13 180.3 0.1 . 1 . . . . . 42 TRP C . 34044 1 542 . 1 1 42 42 TRP CA C 13 58.000 0.1 . 1 . . . . . 42 TRP CA . 34044 1 543 . 1 1 42 42 TRP CB C 13 27.703 0.1 . 1 . . . . . 42 TRP CB . 34044 1 544 . 1 1 42 42 TRP CD1 C 13 123.859 0.1 . 1 . . . . . 42 TRP CD1 . 34044 1 545 . 1 1 42 42 TRP CE3 C 13 119.000 0.1 . 1 . . . . . 42 TRP CE3 . 34044 1 546 . 1 1 42 42 TRP CZ2 C 13 113.710 0.1 . 1 . . . . . 42 TRP CZ2 . 34044 1 547 . 1 1 42 42 TRP CZ3 C 13 120.814 0.1 . 1 . . . . . 42 TRP CZ3 . 34044 1 548 . 1 1 42 42 TRP CH2 C 13 124.259 0.1 . 1 . . . . . 42 TRP CH2 . 34044 1 549 . 1 1 42 42 TRP N N 15 121.632 0.1 . 1 . . . . . 42 TRP N . 34044 1 550 . 1 1 42 42 TRP NE1 N 15 127.525 0.1 . 1 . . . . . 42 TRP NE1 . 34044 1 551 . 1 1 43 43 ILE H H 1 8.636 0.01 . 1 . . . . . 43 ILE H . 34044 1 552 . 1 1 43 43 ILE HA H 1 2.721 0.01 . 1 . . . . . 43 ILE HA . 34044 1 553 . 1 1 43 43 ILE HB H 1 1.622 0.01 . 1 . . . . . 43 ILE HB . 34044 1 554 . 1 1 43 43 ILE HG12 H 1 0.839 0.01 . 2 . . . . . 43 ILE HG12 . 34044 1 555 . 1 1 43 43 ILE HG13 H 1 0.829 0.01 . 2 . . . . . 43 ILE HG13 . 34044 1 556 . 1 1 43 43 ILE HG21 H 1 0.503 0.01 . 1 . . . . . 43 ILE HG21 . 34044 1 557 . 1 1 43 43 ILE HG22 H 1 0.503 0.01 . 1 . . . . . 43 ILE HG22 . 34044 1 558 . 1 1 43 43 ILE HG23 H 1 0.503 0.01 . 1 . . . . . 43 ILE HG23 . 34044 1 559 . 1 1 43 43 ILE HD11 H 1 1.013 0.01 . 1 . . . . . 43 ILE HD11 . 34044 1 560 . 1 1 43 43 ILE HD12 H 1 1.013 0.01 . 1 . . . . . 43 ILE HD12 . 34044 1 561 . 1 1 43 43 ILE HD13 H 1 1.013 0.01 . 1 . . . . . 43 ILE HD13 . 34044 1 562 . 1 1 43 43 ILE C C 13 177.1 0.1 . 1 . . . . . 43 ILE C . 34044 1 563 . 1 1 43 43 ILE CA C 13 66.092 0.1 . 1 . . . . . 43 ILE CA . 34044 1 564 . 1 1 43 43 ILE CB C 13 37.323 0.1 . 1 . . . . . 43 ILE CB . 34044 1 565 . 1 1 43 43 ILE CG1 C 13 28.676 0.1 . 1 . . . . . 43 ILE CG1 . 34044 1 566 . 1 1 43 43 ILE CG2 C 13 17.498 0.1 . 1 . . . . . 43 ILE CG2 . 34044 1 567 . 1 1 43 43 ILE CD1 C 13 16.268 0.1 . 1 . . . . . 43 ILE CD1 . 34044 1 568 . 1 1 43 43 ILE N N 15 123.677 0.1 . 1 . . . . . 43 ILE N . 34044 1 569 . 1 1 44 44 GLU H H 1 8.236 0.01 . 1 . . . . . 44 GLU H . 34044 1 570 . 1 1 44 44 GLU HA H 1 3.222 0.01 . 1 . . . . . 44 GLU HA . 34044 1 571 . 1 1 44 44 GLU HB2 H 1 2.271 0.01 . 2 . . . . . 44 GLU HB2 . 34044 1 572 . 1 1 44 44 GLU HB3 H 1 1.894 0.01 . 2 . . . . . 44 GLU HB3 . 34044 1 573 . 1 1 44 44 GLU HG2 H 1 2.548 0.01 . 2 . . . . . 44 GLU HG2 . 34044 1 574 . 1 1 44 44 GLU HG3 H 1 2.014 0.01 . 2 . . . . . 44 GLU HG3 . 34044 1 575 . 1 1 44 44 GLU C C 13 179.3 0.1 . 1 . . . . . 44 GLU C . 34044 1 576 . 1 1 44 44 GLU CA C 13 60.353 0.1 . 1 . . . . . 44 GLU CA . 34044 1 577 . 1 1 44 44 GLU CB C 13 28.689 0.1 . 1 . . . . . 44 GLU CB . 34044 1 578 . 1 1 44 44 GLU CG C 13 36.915 0.1 . 1 . . . . . 44 GLU CG . 34044 1 579 . 1 1 44 44 GLU N N 15 119.333 0.1 . 1 . . . . . 44 GLU N . 34044 1 580 . 1 1 45 45 ASN H H 1 8.176 0.01 . 1 . . . . . 45 ASN H . 34044 1 581 . 1 1 45 45 ASN HA H 1 4.493 0.01 . 1 . . . . . 45 ASN HA . 34044 1 582 . 1 1 45 45 ASN HB2 H 1 2.919 0.01 . 2 . . . . . 45 ASN HB2 . 34044 1 583 . 1 1 45 45 ASN HB3 H 1 2.781 0.01 . 2 . . . . . 45 ASN HB3 . 34044 1 584 . 1 1 45 45 ASN C C 13 178.3 0.1 . 1 . . . . . 45 ASN C . 34044 1 585 . 1 1 45 45 ASN CA C 13 56.169 0.1 . 1 . . . . . 45 ASN CA . 34044 1 586 . 1 1 45 45 ASN CB C 13 38.814 0.1 . 1 . . . . . 45 ASN CB . 34044 1 587 . 1 1 45 45 ASN N N 15 116.671 0.1 . 1 . . . . . 45 ASN N . 34044 1 588 . 1 1 46 46 ALA H H 1 7.680 0.01 . 1 . . . . . 46 ALA H . 34044 1 589 . 1 1 46 46 ALA HA H 1 3.957 0.01 . 1 . . . . . 46 ALA HA . 34044 1 590 . 1 1 46 46 ALA HB1 H 1 0.998 0.01 . 1 . . . . . 46 ALA HB1 . 34044 1 591 . 1 1 46 46 ALA HB2 H 1 0.998 0.01 . 1 . . . . . 46 ALA HB2 . 34044 1 592 . 1 1 46 46 ALA HB3 H 1 0.998 0.01 . 1 . . . . . 46 ALA HB3 . 34044 1 593 . 1 1 46 46 ALA C C 13 180 0.1 . 1 . . . . . 46 ALA C . 34044 1 594 . 1 1 46 46 ALA CA C 13 54.967 0.1 . 1 . . . . . 46 ALA CA . 34044 1 595 . 1 1 46 46 ALA CB C 13 17.588 0.1 . 1 . . . . . 46 ALA CB . 34044 1 596 . 1 1 46 46 ALA N N 15 125.185 0.1 . 1 . . . . . 46 ALA N . 34044 1 597 . 1 1 47 47 LEU H H 1 7.733 0.01 . 1 . . . . . 47 LEU H . 34044 1 598 . 1 1 47 47 LEU HA H 1 3.986 0.01 . 1 . . . . . 47 LEU HA . 34044 1 599 . 1 1 47 47 LEU HB2 H 1 1.036 0.01 . 2 . . . . . 47 LEU HB2 . 34044 1 600 . 1 1 47 47 LEU HB3 H 1 0.924 0.01 . 2 . . . . . 47 LEU HB3 . 34044 1 601 . 1 1 47 47 LEU HG H 1 1.130 0.01 . 1 . . . . . 47 LEU HG . 34044 1 602 . 1 1 47 47 LEU HD21 H 1 0.416 0.01 . 2 . . . . . 47 LEU HD21 . 34044 1 603 . 1 1 47 47 LEU HD22 H 1 0.416 0.01 . 2 . . . . . 47 LEU HD22 . 34044 1 604 . 1 1 47 47 LEU HD23 H 1 0.416 0.01 . 2 . . . . . 47 LEU HD23 . 34044 1 605 . 1 1 47 47 LEU C C 13 177.6 0.1 . 1 . . . . . 47 LEU C . 34044 1 606 . 1 1 47 47 LEU CA C 13 55.335 0.1 . 1 . . . . . 47 LEU CA . 34044 1 607 . 1 1 47 47 LEU CB C 13 42.328 0.1 . 1 . . . . . 47 LEU CB . 34044 1 608 . 1 1 47 47 LEU CG C 13 25.915 0.1 . 1 . . . . . 47 LEU CG . 34044 1 609 . 1 1 47 47 LEU CD2 C 13 24.621 0.1 . 2 . . . . . 47 LEU CD2 . 34044 1 610 . 1 1 47 47 LEU N N 15 116.969 0.1 . 1 . . . . . 47 LEU N . 34044 1 611 . 1 1 48 48 GLY H H 1 7.777 0.01 . 1 . . . . . 48 GLY H . 34044 1 612 . 1 1 48 48 GLY HA2 H 1 4.132 0.01 . 2 . . . . . 48 GLY HA2 . 34044 1 613 . 1 1 48 48 GLY HA3 H 1 3.923 0.01 . 2 . . . . . 48 GLY HA3 . 34044 1 614 . 1 1 48 48 GLY CA C 13 45.641 0.1 . 1 . . . . . 48 GLY CA . 34044 1 615 . 1 1 48 48 GLY N N 15 107.154 0.1 . 1 . . . . . 48 GLY N . 34044 1 616 . 1 1 49 49 TRP H H 1 8.115 0.01 . 1 . . . . . 49 TRP H . 34044 1 617 . 1 1 49 49 TRP HA H 1 4.704 0.01 . 1 . . . . . 49 TRP HA . 34044 1 618 . 1 1 49 49 TRP HB2 H 1 3.293 0.01 . 2 . . . . . 49 TRP HB2 . 34044 1 619 . 1 1 49 49 TRP HB3 H 1 3.050 0.01 . 2 . . . . . 49 TRP HB3 . 34044 1 620 . 1 1 49 49 TRP HD1 H 1 6.885 0.01 . 1 . . . . . 49 TRP HD1 . 34044 1 621 . 1 1 49 49 TRP HE1 H 1 10.041 0.01 . 1 . . . . . 49 TRP HE1 . 34044 1 622 . 1 1 49 49 TRP HZ2 H 1 7.381 0.01 . 1 . . . . . 49 TRP HZ2 . 34044 1 623 . 1 1 49 49 TRP HH2 H 1 7.154 0.01 . 1 . . . . . 49 TRP HH2 . 34044 1 624 . 1 1 49 49 TRP C C 13 175.4 0.1 . 1 . . . . . 49 TRP C . 34044 1 625 . 1 1 49 49 TRP CA C 13 56.645 0.1 . 1 . . . . . 49 TRP CA . 34044 1 626 . 1 1 49 49 TRP CB C 13 29.639 0.1 . 1 . . . . . 49 TRP CB . 34044 1 627 . 1 1 49 49 TRP CD1 C 13 124.756 0.1 . 1 . . . . . 49 TRP CD1 . 34044 1 628 . 1 1 49 49 TRP CZ2 C 13 114.380 0.1 . 1 . . . . . 49 TRP CZ2 . 34044 1 629 . 1 1 49 49 TRP CH2 C 13 124.599 0.1 . 1 . . . . . 49 TRP CH2 . 34044 1 630 . 1 1 49 49 TRP N N 15 121.073 0.1 . 1 . . . . . 49 TRP N . 34044 1 631 . 1 1 49 49 TRP NE1 N 15 127.898 0.1 . 1 . . . . . 49 TRP NE1 . 34044 1 632 . 1 1 50 50 ARG H H 1 7.711 0.01 . 1 . . . . . 50 ARG H . 34044 1 633 . 1 1 50 50 ARG HA H 1 4.186 0.01 . 1 . . . . . 50 ARG HA . 34044 1 634 . 1 1 50 50 ARG HB2 H 1 1.801 0.01 . 2 . . . . . 50 ARG HB2 . 34044 1 635 . 1 1 50 50 ARG HB3 H 1 1.671 0.01 . 2 . . . . . 50 ARG HB3 . 34044 1 636 . 1 1 50 50 ARG HG2 H 1 1.477 0.01 . 1 . . . . . 50 ARG HG2 . 34044 1 637 . 1 1 50 50 ARG HG3 H 1 1.477 0.01 . 1 . . . . . 50 ARG HG3 . 34044 1 638 . 1 1 50 50 ARG HD2 H 1 3.223 0.01 . 1 . . . . . 50 ARG HD2 . 34044 1 639 . 1 1 50 50 ARG HD3 H 1 3.223 0.01 . 1 . . . . . 50 ARG HD3 . 34044 1 640 . 1 1 50 50 ARG C C 13 180.2 0.1 . 1 . . . . . 50 ARG C . 34044 1 641 . 1 1 50 50 ARG CA C 13 56.926 0.1 . 1 . . . . . 50 ARG CA . 34044 1 642 . 1 1 50 50 ARG CB C 13 32.039 0.1 . 1 . . . . . 50 ARG CB . 34044 1 643 . 1 1 50 50 ARG CG C 13 27.051 0.1 . 1 . . . . . 50 ARG CG . 34044 1 644 . 1 1 50 50 ARG CD C 13 43.533 0.1 . 1 . . . . . 50 ARG CD . 34044 1 645 . 1 1 50 50 ARG N N 15 124.595 0.1 . 1 . . . . . 50 ARG N . 34044 1 stop_ save_