data_6317 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6317 _Entry.Title ; 1H, 15N and 13C resonance assigment of the transcription factor CylR2 from Enterococcus faecalis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-09-20 _Entry.Accession_date 2004-09-20 _Entry.Last_release_date 2004-12-22 _Entry.Original_release_date 2004-12-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Sigrun Rumpel . . . 6317 2 Vinesh Vijayan . . . 6317 3 Markus Zweckstetter . . . 6317 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6317 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 327 6317 '15N chemical shifts' 73 6317 '1H chemical shifts' 522 6317 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 . . 2004-12-22 2004-09-16 original author . 6317 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2GZU 'BMRB Entry Tracking System' 6317 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6317 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15359276 _Citation.Full_citation . _Citation.Title ; Structure and DNA-binding properties of the cytolysin regulator CylR2 from Enterococcus faecalis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 3632 _Citation.Page_last 3642 _Citation.Year 2004 _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.Entry_ID _Citation_author.Citation_ID 1 Sigrun Rumpel . . . 6317 1 2 Adelia Razeto . . . 6317 1 3 Chris Pillar . M. . 6317 1 4 Vinesh Vijayan . . . 6317 1 5 Austin Taylor . . . 6317 1 6 Karin Giller . . . 6317 1 7 Michael Gilmore . S. . 6317 1 8 Stefan Becker . . . 6317 1 9 Markus Zweckstetter . . . 6317 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antibiotic-resistant infection' 6317 1 CylR2 6317 1 'DNA complex' 6317 1 'NMR spectroscopy' 6317 1 quorum-sensing 6317 1 'signal transduction' 6317 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CylR2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CylR2 _Assembly.Entry_ID 6317 _Assembly.ID 1 _Assembly.Name 'CylR2 dimer' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 6317 1 stop_ 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 'CylR2 subunit 1' 1 $CylR2 . . . native . . 1 . . 6317 1 2 'CylR2 subunit 2' 1 $CylR2 . . . native . . 1 . . 6317 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1UTX . . . . . . 6317 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CylR2 abbreviation 6317 1 'CylR2 dimer' system 6317 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'repression of cytolysin genes' 6317 1 'transcription factor' 6317 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CylR2 _Entity.Sf_category entity _Entity.Sf_framecode CylR2 _Entity.Entry_ID 6317 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytolysin regulator R2' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MIINNLKLIREKKKISQSEL AALLEVSRQTINGIEKNKYN PSLQLALKIAYYLNTPLEDI FQWQPE ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15431 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17892 . "CylR2, strand 1" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 2 no BMRB 17893 . CylR2_homodimer . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 3 no BMRB 17894 . CylR2 . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 4 no BMRB 17895 . CylR2 . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 5 no BMRB 17896 . CylR2 . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 6 no BMRB 17897 . CylR2 . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 7 no BMRB 17898 . CylR2 . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 8 no PDB 1UTX . "Regulation Of Cytolysin Expression By Enterococcus Faecalis: Role Of Cylr2" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 9 no PDB 2GZU . "High-Resolution Structure Determination Of The Cylr2 Homodimer Using Intermonomer Distances From Paramagnetic Relaxation Enhanc" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 10 no PDB 2LYJ . "Noe-based 3d Structure Of The Cylr2 Homodimer At 298k" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 11 no PDB 2LYK . "Noe-based 3d Structure Of The Cylr2 Homodimer At 270k (-3 Celsius Degrees)" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 12 no PDB 2LYL . "Noe-based 3d Structure Of The Predissociated Homodimer Of Cylr2 In Equilibrium With Monomer At 266k (-7 Celsius Degrees)" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 13 no PDB 2LYP . "Noe-based 3d Structure Of The Monomer Of Cylr2 In Equilibrium With Predissociated Homodimer At 266k (-7 Celsius Degrees)" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 14 no PDB 2LYQ . "Noe-based 3d Structure Of The Monomeric Intermediate Of Cylr2 At 262k (-11 Celsius Degrees)" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 15 no PDB 2LYR . "Noe-based 3d Structure Of The Monomeric Partially-folded Intermediate Of Cylr2 At 259k (-14 Celsius Degrees)" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 16 no PDB 2LYS . "Noe-based 3d Structure Of The Monomeric Partially-folded Intermediate Of Cylr2 At 257k (-16 Celsius Degrees)" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 17 no PDB 2XI8 . "High Resolution Structure Of Native Cylr2" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 18 no PDB 2XIU . "High Resolution Structure Of Mtsl-Tagged Cylr2" . . . . . 100.00 66 98.48 98.48 8.94e-37 . . . . 6317 1 19 no PDB 2XJ3 . "High Resolution Structure Of The T55c Mutant Of Cylr2." . . . . . 100.00 66 98.48 98.48 8.94e-37 . . . . 6317 1 20 no GB AAL59476 . "putative transcription regulator [Enterococcus faecalis]" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 21 no GB AAL60140 . "CylR2 [Enterococcus faecalis]" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 22 no GB AAM75247 . "EF0042 [Enterococcus faecalis]" . . . . . 100.00 66 98.48 100.00 5.19e-37 . . . . 6317 1 23 no GB AAO80372 . "transcriptional regulator, Cro/CI family [Enterococcus faecalis V583]" . . . . . 100.00 66 98.48 100.00 5.19e-37 . . . . 6317 1 24 no GB AIL03173 . "helix-turn-helix family protein [Enterococcus faecalis ATCC 29212]" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 25 no REF NP_814301 . "Cro/CI family transcriptional regulator [Enterococcus faecalis V583]" . . . . . 100.00 66 98.48 100.00 5.19e-37 . . . . 6317 1 26 no REF WP_002358483 . "Cro/Cl family transcriptional regulator [Enterococcus faecalis]" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 27 no REF WP_002370931 . "Cro/Cl family transcriptional regulator [Enterococcus faecalis]" . . . . . 100.00 66 98.48 100.00 5.19e-37 . . . . 6317 1 28 no REF WP_010773902 . "transcriptional regulator [Enterococcus faecalis]" . . . . . 100.00 66 98.48 100.00 1.05e-36 . . . . 6317 1 29 no REF YP_009077231 . "CylR2 [Enterococcus faecalis]" . . . . . 100.00 66 100.00 100.00 1.49e-37 . . . . 6317 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CylR2 abbreviation 6317 1 'cytolysin regulator R2' common 6317 1 stop_ 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 . MET . 6317 1 2 . ILE . 6317 1 3 . ILE . 6317 1 4 . ASN . 6317 1 5 . ASN . 6317 1 6 . LEU . 6317 1 7 . LYS . 6317 1 8 . LEU . 6317 1 9 . ILE . 6317 1 10 . ARG . 6317 1 11 . GLU . 6317 1 12 . LYS . 6317 1 13 . LYS . 6317 1 14 . LYS . 6317 1 15 . ILE . 6317 1 16 . SER . 6317 1 17 . GLN . 6317 1 18 . SER . 6317 1 19 . GLU . 6317 1 20 . LEU . 6317 1 21 . ALA . 6317 1 22 . ALA . 6317 1 23 . LEU . 6317 1 24 . LEU . 6317 1 25 . GLU . 6317 1 26 . VAL . 6317 1 27 . SER . 6317 1 28 . ARG . 6317 1 29 . GLN . 6317 1 30 . THR . 6317 1 31 . ILE . 6317 1 32 . ASN . 6317 1 33 . GLY . 6317 1 34 . ILE . 6317 1 35 . GLU . 6317 1 36 . LYS . 6317 1 37 . ASN . 6317 1 38 . LYS . 6317 1 39 . TYR . 6317 1 40 . ASN . 6317 1 41 . PRO . 6317 1 42 . SER . 6317 1 43 . LEU . 6317 1 44 . GLN . 6317 1 45 . LEU . 6317 1 46 . ALA . 6317 1 47 . LEU . 6317 1 48 . LYS . 6317 1 49 . ILE . 6317 1 50 . ALA . 6317 1 51 . TYR . 6317 1 52 . TYR . 6317 1 53 . LEU . 6317 1 54 . ASN . 6317 1 55 . THR . 6317 1 56 . PRO . 6317 1 57 . LEU . 6317 1 58 . GLU . 6317 1 59 . ASP . 6317 1 60 . ILE . 6317 1 61 . PHE . 6317 1 62 . GLN . 6317 1 63 . TRP . 6317 1 64 . GLN . 6317 1 65 . PRO . 6317 1 66 . GLU . 6317 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 . MET 1 1 6317 1 . ILE 2 2 6317 1 . ILE 3 3 6317 1 . ASN 4 4 6317 1 . ASN 5 5 6317 1 . LEU 6 6 6317 1 . LYS 7 7 6317 1 . LEU 8 8 6317 1 . ILE 9 9 6317 1 . ARG 10 10 6317 1 . GLU 11 11 6317 1 . LYS 12 12 6317 1 . LYS 13 13 6317 1 . LYS 14 14 6317 1 . ILE 15 15 6317 1 . SER 16 16 6317 1 . GLN 17 17 6317 1 . SER 18 18 6317 1 . GLU 19 19 6317 1 . LEU 20 20 6317 1 . ALA 21 21 6317 1 . ALA 22 22 6317 1 . LEU 23 23 6317 1 . LEU 24 24 6317 1 . GLU 25 25 6317 1 . VAL 26 26 6317 1 . SER 27 27 6317 1 . ARG 28 28 6317 1 . GLN 29 29 6317 1 . THR 30 30 6317 1 . ILE 31 31 6317 1 . ASN 32 32 6317 1 . GLY 33 33 6317 1 . ILE 34 34 6317 1 . GLU 35 35 6317 1 . LYS 36 36 6317 1 . ASN 37 37 6317 1 . LYS 38 38 6317 1 . TYR 39 39 6317 1 . ASN 40 40 6317 1 . PRO 41 41 6317 1 . SER 42 42 6317 1 . LEU 43 43 6317 1 . GLN 44 44 6317 1 . LEU 45 45 6317 1 . ALA 46 46 6317 1 . LEU 47 47 6317 1 . LYS 48 48 6317 1 . ILE 49 49 6317 1 . ALA 50 50 6317 1 . TYR 51 51 6317 1 . TYR 52 52 6317 1 . LEU 53 53 6317 1 . ASN 54 54 6317 1 . THR 55 55 6317 1 . PRO 56 56 6317 1 . LEU 57 57 6317 1 . GLU 58 58 6317 1 . ASP 59 59 6317 1 . ILE 60 60 6317 1 . PHE 61 61 6317 1 . GLN 62 62 6317 1 . TRP 63 63 6317 1 . GLN 64 64 6317 1 . PRO 65 65 6317 1 . GLU 66 66 6317 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 6317 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CylR2 . 1351 organism . 'Enterococcus faecalis' 'Enterococcus faecalis' . . Eubacteria . Enterococcus faecalis . . . . . . . . . . . . . . . . . . . . . 6317 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 6317 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CylR2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET32a . . . . . . 6317 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6317 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'cytolysin regulator R2' '[U-95% 13C; U-90% 15N]' . . 1 $CylR2 . . . 1.0 3.0 mM . . . . 6317 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_set_1 _Sample_condition_list.Entry_ID 6317 _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 pH 7.0 0.2 n/a 6317 1 temperature 298 1 K 6317 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6317 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6317 _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 unknown unknown . 0 'spectrometer information not available' . . 6317 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 6317 _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 . . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6317 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6317 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6317 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6317 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6317 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6317 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6317 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.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 MET CA C 13 55.241 0.2 . 1 . . . . . . . . 6317 1 2 . 1 1 1 1 MET HA H 1 4.299 0.02 . 1 . . . . . . . . 6317 1 3 . 1 1 1 1 MET CB C 13 33.509 0.2 . 1 . . . . . . . . 6317 1 4 . 1 1 1 1 MET HB3 H 1 2.445 0.02 . 2 . . . . . . . . 6317 1 5 . 1 1 1 1 MET HB2 H 1 2.510 0.02 . 2 . . . . . . . . 6317 1 6 . 1 1 1 1 MET CG C 13 30.643 0.2 . 1 . . . . . . . . 6317 1 7 . 1 1 1 1 MET HG3 H 1 2.129 0.02 . 2 . . . . . . . . 6317 1 8 . 1 1 1 1 MET HG2 H 1 2.230 0.02 . 2 . . . . . . . . 6317 1 9 . 1 1 1 1 MET C C 13 181.468 0.2 . 1 . . . . . . . . 6317 1 10 . 1 1 2 2 ILE N N 15 124.025 0.2 . 1 . . . . . . . . 6317 1 11 . 1 1 2 2 ILE H H 1 8.857 0.02 . 1 . . . . . . . . 6317 1 12 . 1 1 2 2 ILE CA C 13 60.218 0.2 . 1 . . . . . . . . 6317 1 13 . 1 1 2 2 ILE HA H 1 5.012 0.02 . 1 . . . . . . . . 6317 1 14 . 1 1 2 2 ILE CB C 13 39.481 0.2 . 1 . . . . . . . . 6317 1 15 . 1 1 2 2 ILE HB H 1 2.071 0.02 . 1 . . . . . . . . 6317 1 16 . 1 1 2 2 ILE CG1 C 13 28.096 0.2 . 2 . . . . . . . . 6317 1 17 . 1 1 2 2 ILE HG13 H 1 1.255 0.02 . 1 . . . . . . . . 6317 1 18 . 1 1 2 2 ILE HG12 H 1 1.908 0.02 . 1 . . . . . . . . 6317 1 19 . 1 1 2 2 ILE CD1 C 13 13.078 0.2 . 1 . . . . . . . . 6317 1 20 . 1 1 2 2 ILE HD11 H 1 0.918 0.02 . 1 . . . . . . . . 6317 1 21 . 1 1 2 2 ILE HD12 H 1 0.918 0.02 . 1 . . . . . . . . 6317 1 22 . 1 1 2 2 ILE HD13 H 1 0.918 0.02 . 1 . . . . . . . . 6317 1 23 . 1 1 2 2 ILE CG2 C 13 17.481 0.2 . 2 . . . . . . . . 6317 1 24 . 1 1 2 2 ILE HG21 H 1 0.996 0.02 . 1 . . . . . . . . 6317 1 25 . 1 1 2 2 ILE HG22 H 1 0.996 0.02 . 1 . . . . . . . . 6317 1 26 . 1 1 2 2 ILE HG23 H 1 0.996 0.02 . 1 . . . . . . . . 6317 1 27 . 1 1 2 2 ILE C C 13 175.793 0.2 . 1 . . . . . . . . 6317 1 28 . 1 1 3 3 ILE N N 15 129.491 0.2 . 1 . . . . . . . . 6317 1 29 . 1 1 3 3 ILE H H 1 9.355 0.02 . 1 . . . . . . . . 6317 1 30 . 1 1 3 3 ILE CA C 13 60.736 0.2 . 1 . . . . . . . . 6317 1 31 . 1 1 3 3 ILE HA H 1 4.338 0.02 . 1 . . . . . . . . 6317 1 32 . 1 1 3 3 ILE CB C 13 38.975 0.2 . 1 . . . . . . . . 6317 1 33 . 1 1 3 3 ILE HB H 1 2.001 0.02 . 1 . . . . . . . . 6317 1 34 . 1 1 3 3 ILE CG1 C 13 27.840 0.2 . 2 . . . . . . . . 6317 1 35 . 1 1 3 3 ILE HG13 H 1 1.241 0.02 . 9 . . . . . . . . 6317 1 36 . 1 1 3 3 ILE HG12 H 1 1.512 0.02 . 9 . . . . . . . . 6317 1 37 . 1 1 3 3 ILE CD1 C 13 12.841 0.2 . 1 . . . . . . . . 6317 1 38 . 1 1 3 3 ILE HD11 H 1 0.820 0.02 . 1 . . . . . . . . 6317 1 39 . 1 1 3 3 ILE HD12 H 1 0.820 0.02 . 1 . . . . . . . . 6317 1 40 . 1 1 3 3 ILE HD13 H 1 0.820 0.02 . 1 . . . . . . . . 6317 1 41 . 1 1 3 3 ILE CG2 C 13 17.742 0.2 . 2 . . . . . . . . 6317 1 42 . 1 1 3 3 ILE HG21 H 1 0.935 0.02 . 4 . . . . . . . . 6317 1 43 . 1 1 3 3 ILE HG22 H 1 0.935 0.02 . 4 . . . . . . . . 6317 1 44 . 1 1 3 3 ILE HG23 H 1 0.935 0.02 . 4 . . . . . . . . 6317 1 45 . 1 1 3 3 ILE C C 13 174.467 0.2 . 1 . . . . . . . . 6317 1 46 . 1 1 4 4 ASN N N 15 124.380 0.2 . 1 . . . . . . . . 6317 1 47 . 1 1 4 4 ASN H H 1 8.828 0.02 . 1 . . . . . . . . 6317 1 48 . 1 1 4 4 ASN CA C 13 51.675 0.2 . 1 . . . . . . . . 6317 1 49 . 1 1 4 4 ASN HA H 1 5.481 0.02 . 1 . . . . . . . . 6317 1 50 . 1 1 4 4 ASN CB C 13 41.325 0.2 . 1 . . . . . . . . 6317 1 51 . 1 1 4 4 ASN HB3 H 1 2.765 0.02 . 2 . . . . . . . . 6317 1 52 . 1 1 4 4 ASN HB2 H 1 3.223 0.02 . 2 . . . . . . . . 6317 1 53 . 1 1 4 4 ASN CG C 13 176.624 0.2 . 1 . . . . . . . . 6317 1 54 . 1 1 4 4 ASN ND2 N 15 112.452 0.2 . 1 . . . . . . . . 6317 1 55 . 1 1 4 4 ASN HD21 H 1 8.111 0.02 . 2 . . . . . . . . 6317 1 56 . 1 1 4 4 ASN HD22 H 1 6.749 0.02 . 2 . . . . . . . . 6317 1 57 . 1 1 4 4 ASN C C 13 174.536 0.2 . 1 . . . . . . . . 6317 1 58 . 1 1 5 5 ASN N N 15 122.091 0.2 . 1 . . . . . . . . 6317 1 59 . 1 1 5 5 ASN H H 1 9.355 0.02 . 1 . . . . . . . . 6317 1 60 . 1 1 5 5 ASN CA C 13 51.708 0.2 . 1 . . . . . . . . 6317 1 61 . 1 1 5 5 ASN HA H 1 5.393 0.02 . 1 . . . . . . . . 6317 1 62 . 1 1 5 5 ASN CB C 13 39.789 0.2 . 1 . . . . . . . . 6317 1 63 . 1 1 5 5 ASN HB3 H 1 2.790 0.02 . 2 . . . . . . . . 6317 1 64 . 1 1 5 5 ASN HB2 H 1 3.213 0.02 . 2 . . . . . . . . 6317 1 65 . 1 1 5 5 ASN CG C 13 176.960 0.2 . 1 . . . . . . . . 6317 1 66 . 1 1 5 5 ASN ND2 N 15 112.071 0.2 . 1 . . . . . . . . 6317 1 67 . 1 1 5 5 ASN HD21 H 1 6.984 0.02 . 2 . . . . . . . . 6317 1 68 . 1 1 5 5 ASN HD22 H 1 6.720 0.02 . 2 . . . . . . . . 6317 1 69 . 1 1 5 5 ASN C C 13 175.679 0.2 . 1 . . . . . . . . 6317 1 70 . 1 1 6 6 LEU N N 15 121.038 0.2 . 1 . . . . . . . . 6317 1 71 . 1 1 6 6 LEU H H 1 8.418 0.02 . 1 . . . . . . . . 6317 1 72 . 1 1 6 6 LEU CA C 13 59.840 0.2 . 1 . . . . . . . . 6317 1 73 . 1 1 6 6 LEU HA H 1 3.799 0.02 . 1 . . . . . . . . 6317 1 74 . 1 1 6 6 LEU CB C 13 41.205 0.2 . 1 . . . . . . . . 6317 1 75 . 1 1 6 6 LEU HB3 H 1 1.142 0.02 . 2 . . . . . . . . 6317 1 76 . 1 1 6 6 LEU HB2 H 1 1.904 0.02 . 2 . . . . . . . . 6317 1 77 . 1 1 6 6 LEU CG C 13 26.166 0.2 . 1 . . . . . . . . 6317 1 78 . 1 1 6 6 LEU HG H 1 2.044 0.02 . 1 . . . . . . . . 6317 1 79 . 1 1 6 6 LEU CD1 C 13 27.475 0.2 . 1 . . . . . . . . 6317 1 80 . 1 1 6 6 LEU HD11 H 1 1.034 0.02 . 2 . . . . . . . . 6317 1 81 . 1 1 6 6 LEU HD12 H 1 1.034 0.02 . 2 . . . . . . . . 6317 1 82 . 1 1 6 6 LEU HD13 H 1 1.034 0.02 . 2 . . . . . . . . 6317 1 83 . 1 1 6 6 LEU CD2 C 13 24.337 0.2 . 1 . . . . . . . . 6317 1 84 . 1 1 6 6 LEU HD21 H 1 0.898 0.02 . 2 . . . . . . . . 6317 1 85 . 1 1 6 6 LEU HD22 H 1 0.898 0.02 . 2 . . . . . . . . 6317 1 86 . 1 1 6 6 LEU HD23 H 1 0.898 0.02 . 2 . . . . . . . . 6317 1 87 . 1 1 6 6 LEU C C 13 176.296 0.2 . 1 . . . . . . . . 6317 1 88 . 1 1 7 7 LYS N N 15 118.336 0.2 . 1 . . . . . . . . 6317 1 89 . 1 1 7 7 LYS H H 1 8.828 0.02 . 1 . . . . . . . . 6317 1 90 . 1 1 7 7 LYS CA C 13 60.680 0.2 . 1 . . . . . . . . 6317 1 91 . 1 1 7 7 LYS HA H 1 3.927 0.02 . 1 . . . . . . . . 6317 1 92 . 1 1 7 7 LYS CB C 13 32.703 0.2 . 1 . . . . . . . . 6317 1 93 . 1 1 7 7 LYS HB3 H 1 1.739 0.02 . 2 . . . . . . . . 6317 1 94 . 1 1 7 7 LYS HB2 H 1 1.809 0.02 . 2 . . . . . . . . 6317 1 95 . 1 1 7 7 LYS CG C 13 24.670 0.2 . 1 . . . . . . . . 6317 1 96 . 1 1 7 7 LYS HG3 H 1 1.268 0.02 . 2 . . . . . . . . 6317 1 97 . 1 1 7 7 LYS HG2 H 1 1.382 0.02 . 2 . . . . . . . . 6317 1 98 . 1 1 7 7 LYS CD C 13 30.128 0.2 . 1 . . . . . . . . 6317 1 99 . 1 1 7 7 LYS HD3 H 1 1.666 0.02 . 2 . . . . . . . . 6317 1 100 . 1 1 7 7 LYS HD2 H 1 1.734 0.02 . 2 . . . . . . . . 6317 1 101 . 1 1 7 7 LYS CE C 13 42.310 0.2 . 1 . . . . . . . . 6317 1 102 . 1 1 7 7 LYS HE3 H 1 2.998 0.02 . 2 . . . . . . . . 6317 1 103 . 1 1 7 7 LYS HE2 H 1 3.051 0.02 . 2 . . . . . . . . 6317 1 104 . 1 1 7 7 LYS C C 13 177.342 0.2 . 1 . . . . . . . . 6317 1 105 . 1 1 8 8 LEU N N 15 116.825 0.2 . 1 . . . . . . . . 6317 1 106 . 1 1 8 8 LEU H H 1 7.443 0.02 . 1 . . . . . . . . 6317 1 107 . 1 1 8 8 LEU CA C 13 57.965 0.2 . 1 . . . . . . . . 6317 1 108 . 1 1 8 8 LEU HA H 1 4.132 0.02 . 1 . . . . . . . . 6317 1 109 . 1 1 8 8 LEU CB C 13 42.175 0.2 . 1 . . . . . . . . 6317 1 110 . 1 1 8 8 LEU HB3 H 1 1.712 0.02 . 2 . . . . . . . . 6317 1 111 . 1 1 8 8 LEU HB2 H 1 1.763 0.02 . 2 . . . . . . . . 6317 1 112 . 1 1 8 8 LEU CG C 13 27.217 0.2 . 1 . . . . . . . . 6317 1 113 . 1 1 8 8 LEU HG H 1 1.832 0.02 . 1 . . . . . . . . 6317 1 114 . 1 1 8 8 LEU CD1 C 13 24.992 0.2 . 1 . . . . . . . . 6317 1 115 . 1 1 8 8 LEU HD11 H 1 1.022 0.02 . 2 . . . . . . . . 6317 1 116 . 1 1 8 8 LEU HD12 H 1 1.022 0.02 . 2 . . . . . . . . 6317 1 117 . 1 1 8 8 LEU HD13 H 1 1.022 0.02 . 2 . . . . . . . . 6317 1 118 . 1 1 8 8 LEU CD2 C 13 23.964 0.2 . 1 . . . . . . . . 6317 1 119 . 1 1 8 8 LEU HD21 H 1 0.942 0.02 . 2 . . . . . . . . 6317 1 120 . 1 1 8 8 LEU HD22 H 1 0.942 0.02 . 2 . . . . . . . . 6317 1 121 . 1 1 8 8 LEU HD23 H 1 0.942 0.02 . 2 . . . . . . . . 6317 1 122 . 1 1 8 8 LEU C C 13 180.234 0.2 . 1 . . . . . . . . 6317 1 123 . 1 1 9 9 ILE N N 15 119.168 0.2 . 1 . . . . . . . . 6317 1 124 . 1 1 9 9 ILE H H 1 8.137 0.02 . 1 . . . . . . . . 6317 1 125 . 1 1 9 9 ILE CA C 13 63.329 0.2 . 1 . . . . . . . . 6317 1 126 . 1 1 9 9 ILE HA H 1 3.807 0.02 . 1 . . . . . . . . 6317 1 127 . 1 1 9 9 ILE CB C 13 36.629 0.2 . 1 . . . . . . . . 6317 1 128 . 1 1 9 9 ILE HB H 1 1.936 0.02 . 1 . . . . . . . . 6317 1 129 . 1 1 9 9 ILE CG1 C 13 28.349 0.2 . 2 . . . . . . . . 6317 1 130 . 1 1 9 9 ILE HG13 H 1 1.476 0.02 . 9 . . . . . . . . 6317 1 131 . 1 1 9 9 ILE HG12 H 1 1.664 0.02 . 9 . . . . . . . . 6317 1 132 . 1 1 9 9 ILE CD1 C 13 11.350 0.2 . 1 . . . . . . . . 6317 1 133 . 1 1 9 9 ILE HD11 H 1 0.764 0.02 . 1 . . . . . . . . 6317 1 134 . 1 1 9 9 ILE HD12 H 1 0.764 0.02 . 1 . . . . . . . . 6317 1 135 . 1 1 9 9 ILE HD13 H 1 0.764 0.02 . 1 . . . . . . . . 6317 1 136 . 1 1 9 9 ILE CG2 C 13 18.245 0.2 . 2 . . . . . . . . 6317 1 137 . 1 1 9 9 ILE HG21 H 1 0.925 0.02 . 1 . . . . . . . . 6317 1 138 . 1 1 9 9 ILE HG22 H 1 0.925 0.02 . 1 . . . . . . . . 6317 1 139 . 1 1 9 9 ILE HG23 H 1 0.925 0.02 . 1 . . . . . . . . 6317 1 140 . 1 1 9 9 ILE C C 13 178.032 0.2 . 1 . . . . . . . . 6317 1 141 . 1 1 10 10 ARG N N 15 120.304 0.2 . 1 . . . . . . . . 6317 1 142 . 1 1 10 10 ARG H H 1 9.116 0.02 . 1 . . . . . . . . 6317 1 143 . 1 1 10 10 ARG CA C 13 61.051 0.2 . 1 . . . . . . . . 6317 1 144 . 1 1 10 10 ARG HA H 1 3.884 0.02 . 1 . . . . . . . . 6317 1 145 . 1 1 10 10 ARG CB C 13 28.884 0.2 . 1 . . . . . . . . 6317 1 146 . 1 1 10 10 ARG HB3 H 1 1.718 0.02 . 2 . . . . . . . . 6317 1 147 . 1 1 10 10 ARG HB2 H 1 2.109 0.02 . 2 . . . . . . . . 6317 1 148 . 1 1 10 10 ARG CG C 13 28.125 0.2 . 1 . . . . . . . . 6317 1 149 . 1 1 10 10 ARG HG3 H 1 1.346 0.02 . 2 . . . . . . . . 6317 1 150 . 1 1 10 10 ARG HG2 H 1 2.159 0.02 . 2 . . . . . . . . 6317 1 151 . 1 1 10 10 ARG CD C 13 41.609 0.2 . 1 . . . . . . . . 6317 1 152 . 1 1 10 10 ARG HD3 H 1 2.789 0.02 . 2 . . . . . . . . 6317 1 153 . 1 1 10 10 ARG HD2 H 1 3.025 0.02 . 2 . . . . . . . . 6317 1 154 . 1 1 10 10 ARG C C 13 179.088 0.2 . 1 . . . . . . . . 6317 1 155 . 1 1 11 11 GLU N N 15 116.636 0.2 . 1 . . . . . . . . 6317 1 156 . 1 1 11 11 GLU H H 1 8.556 0.02 . 1 . . . . . . . . 6317 1 157 . 1 1 11 11 GLU CA C 13 59.964 0.2 . 1 . . . . . . . . 6317 1 158 . 1 1 11 11 GLU HA H 1 4.140 0.02 . 1 . . . . . . . . 6317 1 159 . 1 1 11 11 GLU CB C 13 29.379 0.2 . 1 . . . . . . . . 6317 1 160 . 1 1 11 11 GLU HB3 H 1 2.033 0.02 . 2 . . . . . . . . 6317 1 161 . 1 1 11 11 GLU HB2 H 1 2.303 0.02 . 2 . . . . . . . . 6317 1 162 . 1 1 11 11 GLU CG C 13 37.688 0.2 . 1 . . . . . . . . 6317 1 163 . 1 1 11 11 GLU HG3 H 1 2.161 0.02 . 2 . . . . . . . . 6317 1 164 . 1 1 11 11 GLU HG2 H 1 2.762 0.02 . 2 . . . . . . . . 6317 1 165 . 1 1 11 11 GLU C C 13 181.542 0.2 . 1 . . . . . . . . 6317 1 166 . 1 1 12 12 LYS N N 15 122.547 0.2 . 1 . . . . . . . . 6317 1 167 . 1 1 12 12 LYS H H 1 8.155 0.02 . 1 . . . . . . . . 6317 1 168 . 1 1 12 12 LYS CA C 13 59.597 0.2 . 1 . . . . . . . . 6317 1 169 . 1 1 12 12 LYS HA H 1 4.204 0.02 . 1 . . . . . . . . 6317 1 170 . 1 1 12 12 LYS CB C 13 32.398 0.2 . 1 . . . . . . . . 6317 1 171 . 1 1 12 12 LYS HB3 H 1 2.108 0.02 . 2 . . . . . . . . 6317 1 172 . 1 1 12 12 LYS HB2 H 1 2.156 0.02 . 2 . . . . . . . . 6317 1 173 . 1 1 12 12 LYS CG C 13 25.409 0.2 . 1 . . . . . . . . 6317 1 174 . 1 1 12 12 LYS HG3 H 1 1.600 0.02 . 2 . . . . . . . . 6317 1 175 . 1 1 12 12 LYS HG2 H 1 1.739 0.02 . 2 . . . . . . . . 6317 1 176 . 1 1 12 12 LYS CD C 13 29.538 0.2 . 1 . . . . . . . . 6317 1 177 . 1 1 12 12 LYS HD3 H 1 1.775 0.02 . 2 . . . . . . . . 6317 1 178 . 1 1 12 12 LYS HD2 H 1 1.689 0.02 . 2 . . . . . . . . 6317 1 179 . 1 1 12 12 LYS CE C 13 42.268 0.2 . 1 . . . . . . . . 6317 1 180 . 1 1 12 12 LYS HE3 H 1 3.063 0.02 . 1 . . . . . . . . 6317 1 181 . 1 1 12 12 LYS HE2 H 1 3.063 0.02 . 1 . . . . . . . . 6317 1 182 . 1 1 12 12 LYS C C 13 178.789 0.2 . 1 . . . . . . . . 6317 1 183 . 1 1 13 13 LYS N N 15 116.805 0.2 . 1 . . . . . . . . 6317 1 184 . 1 1 13 13 LYS H H 1 7.762 0.02 . 1 . . . . . . . . 6317 1 185 . 1 1 13 13 LYS CA C 13 55.156 0.2 . 1 . . . . . . . . 6317 1 186 . 1 1 13 13 LYS HA H 1 4.272 0.02 . 1 . . . . . . . . 6317 1 187 . 1 1 13 13 LYS CB C 13 31.804 0.2 . 1 . . . . . . . . 6317 1 188 . 1 1 13 13 LYS HB3 H 1 1.945 0.02 . 2 . . . . . . . . 6317 1 189 . 1 1 13 13 LYS HB2 H 1 2.126 0.02 . 2 . . . . . . . . 6317 1 190 . 1 1 13 13 LYS CG C 13 25.027 0.2 . 1 . . . . . . . . 6317 1 191 . 1 1 13 13 LYS HG3 H 1 1.691 0.02 . 2 . . . . . . . . 6317 1 192 . 1 1 13 13 LYS HG2 H 1 1.728 0.02 . 2 . . . . . . . . 6317 1 193 . 1 1 13 13 LYS CD C 13 28.111 0.2 . 1 . . . . . . . . 6317 1 194 . 1 1 13 13 LYS HD3 H 1 1.645 0.02 . 2 . . . . . . . . 6317 1 195 . 1 1 13 13 LYS HD2 H 1 1.739 0.02 . 2 . . . . . . . . 6317 1 196 . 1 1 13 13 LYS CE C 13 42.157 0.2 . 1 . . . . . . . . 6317 1 197 . 1 1 13 13 LYS HE3 H 1 2.978 0.02 . 2 . . . . . . . . 6317 1 198 . 1 1 13 13 LYS HE2 H 1 3.197 0.02 . 2 . . . . . . . . 6317 1 199 . 1 1 13 13 LYS C C 13 175.291 0.2 . 1 . . . . . . . . 6317 1 200 . 1 1 14 14 LYS N N 15 115.488 0.2 . 1 . . . . . . . . 6317 1 201 . 1 1 14 14 LYS H H 1 8.008 0.02 . 1 . . . . . . . . 6317 1 202 . 1 1 14 14 LYS CA C 13 57.333 0.2 . 1 . . . . . . . . 6317 1 203 . 1 1 14 14 LYS HA H 1 3.953 0.02 . 1 . . . . . . . . 6317 1 204 . 1 1 14 14 LYS CB C 13 30.041 0.2 . 1 . . . . . . . . 6317 1 205 . 1 1 14 14 LYS HB3 H 1 1.995 0.02 . 2 . . . . . . . . 6317 1 206 . 1 1 14 14 LYS HB2 H 1 2.183 0.02 . 2 . . . . . . . . 6317 1 207 . 1 1 14 14 LYS CG C 13 24.941 0.2 . 1 . . . . . . . . 6317 1 208 . 1 1 14 14 LYS HG3 H 1 1.433 0.02 . 2 . . . . . . . . 6317 1 209 . 1 1 14 14 LYS HG2 H 1 1.462 0.02 . 2 . . . . . . . . 6317 1 210 . 1 1 14 14 LYS CD C 13 28.973 0.2 . 1 . . . . . . . . 6317 1 211 . 1 1 14 14 LYS HD3 H 1 1.762 0.02 . 2 . . . . . . . . 6317 1 212 . 1 1 14 14 LYS HD2 H 1 1.841 0.02 . 2 . . . . . . . . 6317 1 213 . 1 1 14 14 LYS CE C 13 42.555 0.2 . 1 . . . . . . . . 6317 1 214 . 1 1 14 14 LYS HE3 H 1 2.975 0.02 . 2 . . . . . . . . 6317 1 215 . 1 1 14 14 LYS HE2 H 1 3.197 0.02 . 2 . . . . . . . . 6317 1 216 . 1 1 14 14 LYS C C 13 175.084 0.2 . 1 . . . . . . . . 6317 1 217 . 1 1 15 15 ILE N N 15 118.790 0.2 . 1 . . . . . . . . 6317 1 218 . 1 1 15 15 ILE H H 1 7.525 0.02 . 1 . . . . . . . . 6317 1 219 . 1 1 15 15 ILE CA C 13 59.421 0.2 . 1 . . . . . . . . 6317 1 220 . 1 1 15 15 ILE HA H 1 4.592 0.02 . 1 . . . . . . . . 6317 1 221 . 1 1 15 15 ILE CB C 13 41.051 0.2 . 1 . . . . . . . . 6317 1 222 . 1 1 15 15 ILE HB H 1 1.610 0.02 . 1 . . . . . . . . 6317 1 223 . 1 1 15 15 ILE CG1 C 13 27.858 0.2 . 2 . . . . . . . . 6317 1 224 . 1 1 15 15 ILE HG13 H 1 1.139 0.02 . 1 . . . . . . . . 6317 1 225 . 1 1 15 15 ILE HG12 H 1 1.605 0.02 . 1 . . . . . . . . 6317 1 226 . 1 1 15 15 ILE CD1 C 13 13.409 0.2 . 1 . . . . . . . . 6317 1 227 . 1 1 15 15 ILE HD11 H 1 0.827 0.02 . 1 . . . . . . . . 6317 1 228 . 1 1 15 15 ILE HD12 H 1 0.827 0.02 . 1 . . . . . . . . 6317 1 229 . 1 1 15 15 ILE HD13 H 1 0.827 0.02 . 1 . . . . . . . . 6317 1 230 . 1 1 15 15 ILE CG2 C 13 17.480 0.2 . 2 . . . . . . . . 6317 1 231 . 1 1 15 15 ILE HG21 H 1 1.001 0.02 . 1 . . . . . . . . 6317 1 232 . 1 1 15 15 ILE HG22 H 1 1.001 0.02 . 1 . . . . . . . . 6317 1 233 . 1 1 15 15 ILE HG23 H 1 1.001 0.02 . 1 . . . . . . . . 6317 1 234 . 1 1 15 15 ILE C C 13 175.684 0.2 . 1 . . . . . . . . 6317 1 235 . 1 1 16 16 SER N N 15 124.886 0.2 . 1 . . . . . . . . 6317 1 236 . 1 1 16 16 SER H H 1 9.209 0.02 . 1 . . . . . . . . 6317 1 237 . 1 1 16 16 SER CA C 13 57.640 0.2 . 1 . . . . . . . . 6317 1 238 . 1 1 16 16 SER HA H 1 4.564 0.02 . 1 . . . . . . . . 6317 1 239 . 1 1 16 16 SER CB C 13 65.673 0.2 . 1 . . . . . . . . 6317 1 240 . 1 1 16 16 SER HB3 H 1 4.060 0.02 . 2 . . . . . . . . 6317 1 241 . 1 1 16 16 SER HB2 H 1 4.410 0.02 . 2 . . . . . . . . 6317 1 242 . 1 1 16 16 SER C C 13 175.504 0.2 . 1 . . . . . . . . 6317 1 243 . 1 1 17 17 GLN N N 15 120.667 0.2 . 1 . . . . . . . . 6317 1 244 . 1 1 17 17 GLN H H 1 9.355 0.02 . 1 . . . . . . . . 6317 1 245 . 1 1 17 17 GLN CA C 13 61.063 0.2 . 1 . . . . . . . . 6317 1 246 . 1 1 17 17 GLN HA H 1 3.754 0.02 . 1 . . . . . . . . 6317 1 247 . 1 1 17 17 GLN CB C 13 29.451 0.2 . 1 . . . . . . . . 6317 1 248 . 1 1 17 17 GLN HB3 H 1 1.998 0.02 . 2 . . . . . . . . 6317 1 249 . 1 1 17 17 GLN HB2 H 1 2.315 0.02 . 2 . . . . . . . . 6317 1 250 . 1 1 17 17 GLN CG C 13 34.356 0.2 . 1 . . . . . . . . 6317 1 251 . 1 1 17 17 GLN HG3 H 1 2.155 0.02 . 2 . . . . . . . . 6317 1 252 . 1 1 17 17 GLN HG2 H 1 2.798 0.02 . 2 . . . . . . . . 6317 1 253 . 1 1 17 17 GLN CD C 13 178.829 0.2 . 1 . . . . . . . . 6317 1 254 . 1 1 17 17 GLN NE2 N 15 112.430 0.2 . 1 . . . . . . . . 6317 1 255 . 1 1 17 17 GLN HE21 H 1 7.756 0.02 . 2 . . . . . . . . 6317 1 256 . 1 1 17 17 GLN HE22 H 1 7.328 0.02 . 2 . . . . . . . . 6317 1 257 . 1 1 17 17 GLN C C 13 178.749 0.2 . 1 . . . . . . . . 6317 1 258 . 1 1 18 18 SER N N 15 112.918 0.2 . 1 . . . . . . . . 6317 1 259 . 1 1 18 18 SER H H 1 8.686 0.02 . 1 . . . . . . . . 6317 1 260 . 1 1 18 18 SER CA C 13 62.389 0.2 . 1 . . . . . . . . 6317 1 261 . 1 1 18 18 SER HA H 1 4.267 0.02 . 1 . . . . . . . . 6317 1 262 . 1 1 18 18 SER CB C 13 64.128 0.2 . 1 . . . . . . . . 6317 1 263 . 1 1 18 18 SER HB3 H 1 3.934 0.02 . 2 . . . . . . . . 6317 1 264 . 1 1 18 18 SER HB2 H 1 4.020 0.02 . 2 . . . . . . . . 6317 1 265 . 1 1 18 18 SER C C 13 177.013 0.2 . 1 . . . . . . . . 6317 1 266 . 1 1 19 19 GLU N N 15 124.491 0.2 . 1 . . . . . . . . 6317 1 267 . 1 1 19 19 GLU H H 1 8.142 0.02 . 1 . . . . . . . . 6317 1 268 . 1 1 19 19 GLU CA C 13 59.064 0.2 . 1 . . . . . . . . 6317 1 269 . 1 1 19 19 GLU HA H 1 4.095 0.02 . 1 . . . . . . . . 6317 1 270 . 1 1 19 19 GLU CB C 13 30.041 0.2 . 1 . . . . . . . . 6317 1 271 . 1 1 19 19 GLU HB3 H 1 1.992 0.02 . 2 . . . . . . . . 6317 1 272 . 1 1 19 19 GLU HB2 H 1 2.319 0.02 . 2 . . . . . . . . 6317 1 273 . 1 1 19 19 GLU CG C 13 37.041 0.2 . 1 . . . . . . . . 6317 1 274 . 1 1 19 19 GLU HG3 H 1 2.195 0.02 . 2 . . . . . . . . 6317 1 275 . 1 1 19 19 GLU HG2 H 1 2.343 0.02 . 2 . . . . . . . . 6317 1 276 . 1 1 19 19 GLU C C 13 179.204 0.2 . 1 . . . . . . . . 6317 1 277 . 1 1 20 20 LEU N N 15 119.872 0.2 . 1 . . . . . . . . 6317 1 278 . 1 1 20 20 LEU H H 1 8.165 0.02 . 1 . . . . . . . . 6317 1 279 . 1 1 20 20 LEU CA C 13 57.482 0.2 . 1 . . . . . . . . 6317 1 280 . 1 1 20 20 LEU HA H 1 4.130 0.02 . 1 . . . . . . . . 6317 1 281 . 1 1 20 20 LEU CB C 13 41.405 0.2 . 1 . . . . . . . . 6317 1 282 . 1 1 20 20 LEU HB3 H 1 1.404 0.02 . 2 . . . . . . . . 6317 1 283 . 1 1 20 20 LEU HB2 H 1 1.908 0.02 . 2 . . . . . . . . 6317 1 284 . 1 1 20 20 LEU CG C 13 22.508 0.2 . 1 . . . . . . . . 6317 1 285 . 1 1 20 20 LEU HG H 1 1.404 0.02 . 1 . . . . . . . . 6317 1 286 . 1 1 20 20 LEU CD1 C 13 26.892 0.2 . 1 . . . . . . . . 6317 1 287 . 1 1 20 20 LEU HD11 H 1 1.684 0.02 . 2 . . . . . . . . 6317 1 288 . 1 1 20 20 LEU HD12 H 1 1.684 0.02 . 2 . . . . . . . . 6317 1 289 . 1 1 20 20 LEU HD13 H 1 1.684 0.02 . 2 . . . . . . . . 6317 1 290 . 1 1 20 20 LEU CD2 C 13 26.892 0.2 . 1 . . . . . . . . 6317 1 291 . 1 1 20 20 LEU HD21 H 1 0.981 0.02 . 2 . . . . . . . . 6317 1 292 . 1 1 20 20 LEU HD22 H 1 0.981 0.02 . 2 . . . . . . . . 6317 1 293 . 1 1 20 20 LEU HD23 H 1 0.981 0.02 . 2 . . . . . . . . 6317 1 294 . 1 1 20 20 LEU C C 13 177.689 0.2 . 1 . . . . . . . . 6317 1 295 . 1 1 21 21 ALA N N 15 120.124 0.2 . 1 . . . . . . . . 6317 1 296 . 1 1 21 21 ALA H H 1 8.454 0.02 . 1 . . . . . . . . 6317 1 297 . 1 1 21 21 ALA CA C 13 55.837 0.2 . 1 . . . . . . . . 6317 1 298 . 1 1 21 21 ALA HA H 1 3.696 0.02 . 1 . . . . . . . . 6317 1 299 . 1 1 21 21 ALA CB C 13 17.254 0.2 . 1 . . . . . . . . 6317 1 300 . 1 1 21 21 ALA HB1 H 1 1.471 0.02 . 1 . . . . . . . . 6317 1 301 . 1 1 21 21 ALA HB2 H 1 1.471 0.02 . 1 . . . . . . . . 6317 1 302 . 1 1 21 21 ALA HB3 H 1 1.471 0.02 . 1 . . . . . . . . 6317 1 303 . 1 1 21 21 ALA C C 13 178.899 0.2 . 1 . . . . . . . . 6317 1 304 . 1 1 22 22 ALA N N 15 118.077 0.2 . 1 . . . . . . . . 6317 1 305 . 1 1 22 22 ALA H H 1 7.723 0.02 . 1 . . . . . . . . 6317 1 306 . 1 1 22 22 ALA CA C 13 54.516 0.2 . 1 . . . . . . . . 6317 1 307 . 1 1 22 22 ALA HA H 1 4.218 0.02 . 1 . . . . . . . . 6317 1 308 . 1 1 22 22 ALA CB C 13 17.891 0.2 . 1 . . . . . . . . 6317 1 309 . 1 1 22 22 ALA HB1 H 1 1.545 0.02 . 1 . . . . . . . . 6317 1 310 . 1 1 22 22 ALA HB2 H 1 1.545 0.02 . 1 . . . . . . . . 6317 1 311 . 1 1 22 22 ALA HB3 H 1 1.545 0.02 . 1 . . . . . . . . 6317 1 312 . 1 1 22 22 ALA C C 13 181.495 0.2 . 1 . . . . . . . . 6317 1 313 . 1 1 23 23 LEU N N 15 118.948 0.2 . 1 . . . . . . . . 6317 1 314 . 1 1 23 23 LEU H H 1 7.568 0.02 . 1 . . . . . . . . 6317 1 315 . 1 1 23 23 LEU CA C 13 57.500 0.2 . 1 . . . . . . . . 6317 1 316 . 1 1 23 23 LEU HA H 1 3.953 0.02 . 1 . . . . . . . . 6317 1 317 . 1 1 23 23 LEU CB C 13 41.729 0.2 . 1 . . . . . . . . 6317 1 318 . 1 1 23 23 LEU HB3 H 1 0.590 0.02 . 2 . . . . . . . . 6317 1 319 . 1 1 23 23 LEU HB2 H 1 1.669 0.02 . 2 . . . . . . . . 6317 1 320 . 1 1 23 23 LEU CG C 13 26.392 0.2 . 1 . . . . . . . . 6317 1 321 . 1 1 23 23 LEU HG H 1 1.733 0.02 . 1 . . . . . . . . 6317 1 322 . 1 1 23 23 LEU CD1 C 13 24.874 0.2 . 2 . . . . . . . . 6317 1 323 . 1 1 23 23 LEU HD11 H 1 0.843 0.02 . 1 . . . . . . . . 6317 1 324 . 1 1 23 23 LEU HD12 H 1 0.843 0.02 . 1 . . . . . . . . 6317 1 325 . 1 1 23 23 LEU HD13 H 1 0.843 0.02 . 1 . . . . . . . . 6317 1 326 . 1 1 23 23 LEU CD2 C 13 22.551 0.2 . 2 . . . . . . . . 6317 1 327 . 1 1 23 23 LEU HD21 H 1 0.843 0.02 . 1 . . . . . . . . 6317 1 328 . 1 1 23 23 LEU HD22 H 1 0.843 0.02 . 1 . . . . . . . . 6317 1 329 . 1 1 23 23 LEU HD23 H 1 0.843 0.02 . 1 . . . . . . . . 6317 1 330 . 1 1 23 23 LEU C C 13 178.218 0.2 . 1 . . . . . . . . 6317 1 331 . 1 1 24 24 LEU N N 15 114.829 0.2 . 1 . . . . . . . . 6317 1 332 . 1 1 24 24 LEU H H 1 7.455 0.02 . 1 . . . . . . . . 6317 1 333 . 1 1 24 24 LEU CA C 13 55.023 0.2 . 1 . . . . . . . . 6317 1 334 . 1 1 24 24 LEU HA H 1 4.304 0.02 . 1 . . . . . . . . 6317 1 335 . 1 1 24 24 LEU CB C 13 43.883 0.2 . 1 . . . . . . . . 6317 1 336 . 1 1 24 24 LEU HB3 H 1 1.509 0.02 . 2 . . . . . . . . 6317 1 337 . 1 1 24 24 LEU HB2 H 1 1.818 0.02 . 2 . . . . . . . . 6317 1 338 . 1 1 24 24 LEU CG C 13 29.040 0.2 . 1 . . . . . . . . 6317 1 339 . 1 1 24 24 LEU HG H 1 1.871 0.02 . 1 . . . . . . . . 6317 1 340 . 1 1 24 24 LEU CD1 C 13 24.159 0.2 . 1 . . . . . . . . 6317 1 341 . 1 1 24 24 LEU HD11 H 1 0.852 0.02 . 2 . . . . . . . . 6317 1 342 . 1 1 24 24 LEU HD12 H 1 0.852 0.02 . 2 . . . . . . . . 6317 1 343 . 1 1 24 24 LEU HD13 H 1 0.852 0.02 . 2 . . . . . . . . 6317 1 344 . 1 1 24 24 LEU CD2 C 13 24.159 0.2 . 1 . . . . . . . . 6317 1 345 . 1 1 24 24 LEU HD21 H 1 0.808 0.02 . 2 . . . . . . . . 6317 1 346 . 1 1 24 24 LEU HD22 H 1 0.808 0.02 . 2 . . . . . . . . 6317 1 347 . 1 1 24 24 LEU HD23 H 1 0.808 0.02 . 2 . . . . . . . . 6317 1 348 . 1 1 24 24 LEU C C 13 175.299 0.2 . 1 . . . . . . . . 6317 1 349 . 1 1 25 25 GLU N N 15 115.526 0.2 . 1 . . . . . . . . 6317 1 350 . 1 1 25 25 GLU H H 1 7.989 0.02 . 1 . . . . . . . . 6317 1 351 . 1 1 25 25 GLU CA C 13 57.469 0.2 . 1 . . . . . . . . 6317 1 352 . 1 1 25 25 GLU HA H 1 3.963 0.02 . 1 . . . . . . . . 6317 1 353 . 1 1 25 25 GLU CB C 13 27.393 0.2 . 1 . . . . . . . . 6317 1 354 . 1 1 25 25 GLU HB3 H 1 2.210 0.02 . 2 . . . . . . . . 6317 1 355 . 1 1 25 25 GLU HB2 H 1 2.364 0.02 . 2 . . . . . . . . 6317 1 356 . 1 1 25 25 GLU CG C 13 37.035 0.2 . 1 . . . . . . . . 6317 1 357 . 1 1 25 25 GLU HG3 H 1 2.204 0.02 . 1 . . . . . . . . 6317 1 358 . 1 1 25 25 GLU HG2 H 1 2.204 0.02 . 1 . . . . . . . . 6317 1 359 . 1 1 25 25 GLU C C 13 176.039 0.2 . 1 . . . . . . . . 6317 1 360 . 1 1 26 26 VAL N N 15 110.193 0.2 . 1 . . . . . . . . 6317 1 361 . 1 1 26 26 VAL H H 1 7.920 0.02 . 1 . . . . . . . . 6317 1 362 . 1 1 26 26 VAL CA C 13 58.536 0.2 . 1 . . . . . . . . 6317 1 363 . 1 1 26 26 VAL HA H 1 4.876 0.02 . 1 . . . . . . . . 6317 1 364 . 1 1 26 26 VAL CB C 13 35.467 0.2 . 1 . . . . . . . . 6317 1 365 . 1 1 26 26 VAL HB H 1 2.369 0.02 . 1 . . . . . . . . 6317 1 366 . 1 1 26 26 VAL CG2 C 13 18.657 0.2 . 2 . . . . . . . . 6317 1 367 . 1 1 26 26 VAL HG21 H 1 0.818 0.02 . 2 . . . . . . . . 6317 1 368 . 1 1 26 26 VAL HG22 H 1 0.818 0.02 . 2 . . . . . . . . 6317 1 369 . 1 1 26 26 VAL HG23 H 1 0.818 0.02 . 2 . . . . . . . . 6317 1 370 . 1 1 26 26 VAL CG1 C 13 21.763 0.2 . 2 . . . . . . . . 6317 1 371 . 1 1 26 26 VAL HG11 H 1 0.940 0.02 . 2 . . . . . . . . 6317 1 372 . 1 1 26 26 VAL HG12 H 1 0.940 0.02 . 2 . . . . . . . . 6317 1 373 . 1 1 26 26 VAL HG13 H 1 0.940 0.02 . 2 . . . . . . . . 6317 1 374 . 1 1 26 26 VAL C C 13 174.652 0.2 . 1 . . . . . . . . 6317 1 375 . 1 1 27 27 SER N N 15 114.577 0.2 . 1 . . . . . . . . 6317 1 376 . 1 1 27 27 SER H H 1 8.403 0.02 . 1 . . . . . . . . 6317 1 377 . 1 1 27 27 SER CA C 13 50.056 0.2 . 1 . . . . . . . . 6317 1 378 . 1 1 27 27 SER HA H 1 4.515 0.02 . 1 . . . . . . . . 6317 1 379 . 1 1 27 27 SER CB C 13 61.938 0.2 . 1 . . . . . . . . 6317 1 380 . 1 1 27 27 SER HB3 H 1 3.909 0.02 . 2 . . . . . . . . 6317 1 381 . 1 1 27 27 SER HB2 H 1 4.012 0.02 . 2 . . . . . . . . 6317 1 382 . 1 1 27 27 SER C C 13 176.026 0.2 . 1 . . . . . . . . 6317 1 383 . 1 1 28 28 ARG N N 15 115.323 0.2 . 1 . . . . . . . . 6317 1 384 . 1 1 28 28 ARG H H 1 8.133 0.02 . 1 . . . . . . . . 6317 1 385 . 1 1 28 28 ARG CA C 13 60.400 0.2 . 1 . . . . . . . . 6317 1 386 . 1 1 28 28 ARG HA H 1 3.757 0.02 . 1 . . . . . . . . 6317 1 387 . 1 1 28 28 ARG CB C 13 29.566 0.2 . 1 . . . . . . . . 6317 1 388 . 1 1 28 28 ARG HB3 H 1 1.855 0.02 . 2 . . . . . . . . 6317 1 389 . 1 1 28 28 ARG HB2 H 1 1.948 0.02 . 2 . . . . . . . . 6317 1 390 . 1 1 28 28 ARG CG C 13 27.541 0.2 . 1 . . . . . . . . 6317 1 391 . 1 1 28 28 ARG HG3 H 1 1.569 0.02 . 2 . . . . . . . . 6317 1 392 . 1 1 28 28 ARG HG2 H 1 1.655 0.02 . 2 . . . . . . . . 6317 1 393 . 1 1 28 28 ARG CD C 13 43.582 0.2 . 1 . . . . . . . . 6317 1 394 . 1 1 28 28 ARG HD3 H 1 3.205 0.02 . 2 . . . . . . . . 6317 1 395 . 1 1 28 28 ARG HD2 H 1 3.293 0.02 . 2 . . . . . . . . 6317 1 396 . 1 1 28 28 ARG C C 13 178.319 0.2 . 1 . . . . . . . . 6317 1 397 . 1 1 29 29 GLN N N 15 117.714 0.2 . 1 . . . . . . . . 6317 1 398 . 1 1 29 29 GLN H H 1 8.673 0.02 . 1 . . . . . . . . 6317 1 399 . 1 1 29 29 GLN CA C 13 59.339 0.2 . 1 . . . . . . . . 6317 1 400 . 1 1 29 29 GLN HA H 1 4.144 0.02 . 1 . . . . . . . . 6317 1 401 . 1 1 29 29 GLN CB C 13 28.023 0.2 . 1 . . . . . . . . 6317 1 402 . 1 1 29 29 GLN HB3 H 1 2.098 0.02 . 2 . . . . . . . . 6317 1 403 . 1 1 29 29 GLN HB2 H 1 2.172 0.02 . 2 . . . . . . . . 6317 1 404 . 1 1 29 29 GLN CG C 13 34.239 0.2 . 1 . . . . . . . . 6317 1 405 . 1 1 29 29 GLN HG3 H 1 2.546 0.02 . 2 . . . . . . . . 6317 1 406 . 1 1 29 29 GLN HG2 H 1 2.605 0.02 . 2 . . . . . . . . 6317 1 407 . 1 1 29 29 GLN CD C 13 180.622 0.2 . 1 . . . . . . . . 6317 1 408 . 1 1 29 29 GLN NE2 N 15 111.925 0.2 . 1 . . . . . . . . 6317 1 409 . 1 1 29 29 GLN HE21 H 1 7.598 0.02 . 2 . . . . . . . . 6317 1 410 . 1 1 29 29 GLN HE22 H 1 6.969 0.02 . 2 . . . . . . . . 6317 1 411 . 1 1 29 29 GLN C C 13 178.966 0.2 . 1 . . . . . . . . 6317 1 412 . 1 1 30 30 THR N N 15 119.948 0.2 . 1 . . . . . . . . 6317 1 413 . 1 1 30 30 THR H H 1 8.000 0.02 . 1 . . . . . . . . 6317 1 414 . 1 1 30 30 THR CA C 13 66.847 0.2 . 1 . . . . . . . . 6317 1 415 . 1 1 30 30 THR HA H 1 4.409 0.02 . 1 . . . . . . . . 6317 1 416 . 1 1 30 30 THR CB C 13 68.142 0.2 . 1 . . . . . . . . 6317 1 417 . 1 1 30 30 THR HB H 1 3.933 0.02 . 1 . . . . . . . . 6317 1 418 . 1 1 30 30 THR CG2 C 13 21.273 0.2 . 1 . . . . . . . . 6317 1 419 . 1 1 30 30 THR HG21 H 1 0.935 0.02 . 1 . . . . . . . . 6317 1 420 . 1 1 30 30 THR HG22 H 1 0.935 0.02 . 1 . . . . . . . . 6317 1 421 . 1 1 30 30 THR HG23 H 1 0.935 0.02 . 1 . . . . . . . . 6317 1 422 . 1 1 30 30 THR C C 13 175.869 0.2 . 1 . . . . . . . . 6317 1 423 . 1 1 31 31 ILE N N 15 119.206 0.2 . 1 . . . . . . . . 6317 1 424 . 1 1 31 31 ILE H H 1 7.130 0.02 . 1 . . . . . . . . 6317 1 425 . 1 1 31 31 ILE CA C 13 62.074 0.2 . 1 . . . . . . . . 6317 1 426 . 1 1 31 31 ILE HA H 1 3.786 0.02 . 1 . . . . . . . . 6317 1 427 . 1 1 31 31 ILE CB C 13 35.477 0.2 . 1 . . . . . . . . 6317 1 428 . 1 1 31 31 ILE HB H 1 2.188 0.02 . 1 . . . . . . . . 6317 1 429 . 1 1 31 31 ILE CG1 C 13 27.126 0.2 . 2 . . . . . . . . 6317 1 430 . 1 1 31 31 ILE HG13 H 1 1.366 0.02 . 1 . . . . . . . . 6317 1 431 . 1 1 31 31 ILE HG12 H 1 1.646 0.02 . 9 . . . . . . . . 6317 1 432 . 1 1 31 31 ILE CD1 C 13 9.364 0.2 . 1 . . . . . . . . 6317 1 433 . 1 1 31 31 ILE HD11 H 1 0.652 0.02 . 1 . . . . . . . . 6317 1 434 . 1 1 31 31 ILE HD12 H 1 0.652 0.02 . 1 . . . . . . . . 6317 1 435 . 1 1 31 31 ILE HD13 H 1 0.652 0.02 . 1 . . . . . . . . 6317 1 436 . 1 1 31 31 ILE CG2 C 13 18.319 0.2 . 2 . . . . . . . . 6317 1 437 . 1 1 31 31 ILE HG21 H 1 0.969 0.02 . 1 . . . . . . . . 6317 1 438 . 1 1 31 31 ILE HG22 H 1 0.969 0.02 . 1 . . . . . . . . 6317 1 439 . 1 1 31 31 ILE HG23 H 1 0.969 0.02 . 1 . . . . . . . . 6317 1 440 . 1 1 31 31 ILE C C 13 177.469 0.2 . 1 . . . . . . . . 6317 1 441 . 1 1 32 32 ASN N N 15 118.587 0.2 . 1 . . . . . . . . 6317 1 442 . 1 1 32 32 ASN H H 1 8.556 0.02 . 1 . . . . . . . . 6317 1 443 . 1 1 32 32 ASN CA C 13 57.530 0.2 . 1 . . . . . . . . 6317 1 444 . 1 1 32 32 ASN HA H 1 4.361 0.02 . 1 . . . . . . . . 6317 1 445 . 1 1 32 32 ASN CB C 13 39.130 0.2 . 1 . . . . . . . . 6317 1 446 . 1 1 32 32 ASN HB3 H 1 2.761 0.02 . 2 . . . . . . . . 6317 1 447 . 1 1 32 32 ASN HB2 H 1 2.846 0.02 . 2 . . . . . . . . 6317 1 448 . 1 1 32 32 ASN C C 13 176.969 0.2 . 1 . . . . . . . . 6317 1 449 . 1 1 33 33 GLY N N 15 105.132 0.2 . 1 . . . . . . . . 6317 1 450 . 1 1 33 33 GLY H H 1 8.495 0.02 . 1 . . . . . . . . 6317 1 451 . 1 1 33 33 GLY CA C 13 47.310 0.2 . 1 . . . . . . . . 6317 1 452 . 1 1 33 33 GLY HA3 H 1 3.768 0.02 . 2 . . . . . . . . 6317 1 453 . 1 1 33 33 GLY HA2 H 1 3.959 0.02 . 2 . . . . . . . . 6317 1 454 . 1 1 33 33 GLY C C 13 176.613 0.2 . 1 . . . . . . . . 6317 1 455 . 1 1 34 34 ILE N N 15 122.727 0.2 . 1 . . . . . . . . 6317 1 456 . 1 1 34 34 ILE H H 1 8.180 0.02 . 1 . . . . . . . . 6317 1 457 . 1 1 34 34 ILE CA C 13 65.112 0.2 . 1 . . . . . . . . 6317 1 458 . 1 1 34 34 ILE HA H 1 4.297 0.02 . 1 . . . . . . . . 6317 1 459 . 1 1 34 34 ILE CB C 13 38.908 0.2 . 1 . . . . . . . . 6317 1 460 . 1 1 34 34 ILE HB H 1 2.057 0.02 . 1 . . . . . . . . 6317 1 461 . 1 1 34 34 ILE CG1 C 13 29.321 0.2 . 2 . . . . . . . . 6317 1 462 . 1 1 34 34 ILE HG13 H 1 0.952 0.02 . 1 . . . . . . . . 6317 1 463 . 1 1 34 34 ILE HG12 H 1 2.217 0.02 . 1 . . . . . . . . 6317 1 464 . 1 1 34 34 ILE CD1 C 13 14.800 0.2 . 1 . . . . . . . . 6317 1 465 . 1 1 34 34 ILE HD11 H 1 0.835 0.02 . 1 . . . . . . . . 6317 1 466 . 1 1 34 34 ILE HD12 H 1 0.835 0.02 . 1 . . . . . . . . 6317 1 467 . 1 1 34 34 ILE HD13 H 1 0.835 0.02 . 1 . . . . . . . . 6317 1 468 . 1 1 34 34 ILE CG2 C 13 18.220 0.2 . 2 . . . . . . . . 6317 1 469 . 1 1 34 34 ILE HG21 H 1 1.156 0.02 . 1 . . . . . . . . 6317 1 470 . 1 1 34 34 ILE HG22 H 1 1.156 0.02 . 1 . . . . . . . . 6317 1 471 . 1 1 34 34 ILE HG23 H 1 1.156 0.02 . 1 . . . . . . . . 6317 1 472 . 1 1 34 34 ILE C C 13 180.597 0.2 . 1 . . . . . . . . 6317 1 473 . 1 1 35 35 GLU N N 15 121.104 0.2 . 1 . . . . . . . . 6317 1 474 . 1 1 35 35 GLU H H 1 8.552 0.02 . 1 . . . . . . . . 6317 1 475 . 1 1 35 35 GLU CA C 13 60.376 0.2 . 1 . . . . . . . . 6317 1 476 . 1 1 35 35 GLU HA H 1 4.186 0.02 . 1 . . . . . . . . 6317 1 477 . 1 1 35 35 GLU CB C 13 29.797 0.2 . 1 . . . . . . . . 6317 1 478 . 1 1 35 35 GLU HB3 H 1 2.018 0.02 . 2 . . . . . . . . 6317 1 479 . 1 1 35 35 GLU HB2 H 1 2.279 0.02 . 2 . . . . . . . . 6317 1 480 . 1 1 35 35 GLU CG C 13 38.106 0.2 . 1 . . . . . . . . 6317 1 481 . 1 1 35 35 GLU HG3 H 1 2.281 0.02 . 2 . . . . . . . . 6317 1 482 . 1 1 35 35 GLU HG2 H 1 2.739 0.02 . 2 . . . . . . . . 6317 1 483 . 1 1 35 35 GLU C C 13 178.359 0.2 . 1 . . . . . . . . 6317 1 484 . 1 1 36 36 LYS N N 15 116.278 0.2 . 1 . . . . . . . . 6317 1 485 . 1 1 36 36 LYS H H 1 7.992 0.02 . 1 . . . . . . . . 6317 1 486 . 1 1 36 36 LYS CA C 13 55.667 0.2 . 1 . . . . . . . . 6317 1 487 . 1 1 36 36 LYS HA H 1 4.456 0.02 . 1 . . . . . . . . 6317 1 488 . 1 1 36 36 LYS CB C 13 32.230 0.2 . 1 . . . . . . . . 6317 1 489 . 1 1 36 36 LYS HB3 H 1 1.771 0.02 . 2 . . . . . . . . 6317 1 490 . 1 1 36 36 LYS HB2 H 1 2.188 0.02 . 2 . . . . . . . . 6317 1 491 . 1 1 36 36 LYS CG C 13 25.345 0.2 . 1 . . . . . . . . 6317 1 492 . 1 1 36 36 LYS HG3 H 1 1.589 0.02 . 2 . . . . . . . . 6317 1 493 . 1 1 36 36 LYS HG2 H 1 1.655 0.02 . 2 . . . . . . . . 6317 1 494 . 1 1 36 36 LYS CD C 13 28.710 0.2 . 1 . . . . . . . . 6317 1 495 . 1 1 36 36 LYS HD3 H 1 1.706 0.02 . 2 . . . . . . . . 6317 1 496 . 1 1 36 36 LYS HD2 H 1 1.732 0.02 . 2 . . . . . . . . 6317 1 497 . 1 1 36 36 LYS CE C 13 42.431 0.2 . 1 . . . . . . . . 6317 1 498 . 1 1 36 36 LYS HE3 H 1 3.115 0.02 . 1 . . . . . . . . 6317 1 499 . 1 1 36 36 LYS HE2 H 1 3.115 0.02 . 1 . . . . . . . . 6317 1 500 . 1 1 36 36 LYS C C 13 175.582 0.2 . 1 . . . . . . . . 6317 1 501 . 1 1 37 37 ASN N N 15 115.096 0.2 . 1 . . . . . . . . 6317 1 502 . 1 1 37 37 ASN H H 1 8.119 0.02 . 1 . . . . . . . . 6317 1 503 . 1 1 37 37 ASN CA C 13 54.790 0.2 . 1 . . . . . . . . 6317 1 504 . 1 1 37 37 ASN HA H 1 4.677 0.02 . 1 . . . . . . . . 6317 1 505 . 1 1 37 37 ASN CB C 13 37.324 0.2 . 1 . . . . . . . . 6317 1 506 . 1 1 37 37 ASN HB3 H 1 3.014 0.02 . 2 . . . . . . . . 6317 1 507 . 1 1 37 37 ASN HB2 H 1 3.275 0.02 . 2 . . . . . . . . 6317 1 508 . 1 1 37 37 ASN CG C 13 178.428 0.2 . 1 . . . . . . . . 6317 1 509 . 1 1 37 37 ASN ND2 N 15 112.725 0.2 . 1 . . . . . . . . 6317 1 510 . 1 1 37 37 ASN HD21 H 1 7.621 0.02 . 2 . . . . . . . . 6317 1 511 . 1 1 37 37 ASN HD22 H 1 7.138 0.02 . 2 . . . . . . . . 6317 1 512 . 1 1 37 37 ASN C C 13 174.965 0.2 . 1 . . . . . . . . 6317 1 513 . 1 1 38 38 LYS N N 15 115.684 0.2 . 1 . . . . . . . . 6317 1 514 . 1 1 38 38 LYS H H 1 8.594 0.02 . 1 . . . . . . . . 6317 1 515 . 1 1 38 38 LYS CA C 13 56.748 0.2 . 1 . . . . . . . . 6317 1 516 . 1 1 38 38 LYS HA H 1 4.409 0.02 . 1 . . . . . . . . 6317 1 517 . 1 1 38 38 LYS CB C 13 33.443 0.2 . 1 . . . . . . . . 6317 1 518 . 1 1 38 38 LYS HB3 H 1 1.577 0.02 . 2 . . . . . . . . 6317 1 519 . 1 1 38 38 LYS HB2 H 1 1.884 0.02 . 2 . . . . . . . . 6317 1 520 . 1 1 38 38 LYS CG C 13 24.898 0.2 . 1 . . . . . . . . 6317 1 521 . 1 1 38 38 LYS HG3 H 1 1.379 0.02 . 2 . . . . . . . . 6317 1 522 . 1 1 38 38 LYS HG2 H 1 1.511 0.02 . 2 . . . . . . . . 6317 1 523 . 1 1 38 38 LYS CD C 13 28.782 0.2 . 1 . . . . . . . . 6317 1 524 . 1 1 38 38 LYS HD3 H 1 1.716 0.02 . 1 . . . . . . . . 6317 1 525 . 1 1 38 38 LYS HD2 H 1 1.716 0.02 . 1 . . . . . . . . 6317 1 526 . 1 1 38 38 LYS CE C 13 42.247 0.2 . 1 . . . . . . . . 6317 1 527 . 1 1 38 38 LYS HE3 H 1 3.062 0.02 . 1 . . . . . . . . 6317 1 528 . 1 1 38 38 LYS HE2 H 1 3.062 0.02 . 1 . . . . . . . . 6317 1 529 . 1 1 38 38 LYS C C 13 175.871 0.2 . 1 . . . . . . . . 6317 1 530 . 1 1 39 39 TYR N N 15 116.888 0.2 . 1 . . . . . . . . 6317 1 531 . 1 1 39 39 TYR H H 1 7.027 0.02 . 1 . . . . . . . . 6317 1 532 . 1 1 39 39 TYR CA C 13 55.614 0.2 . 1 . . . . . . . . 6317 1 533 . 1 1 39 39 TYR HA H 1 4.673 0.02 . 1 . . . . . . . . 6317 1 534 . 1 1 39 39 TYR CB C 13 40.067 0.2 . 1 . . . . . . . . 6317 1 535 . 1 1 39 39 TYR HB3 H 1 2.853 0.02 . 2 . . . . . . . . 6317 1 536 . 1 1 39 39 TYR HB2 H 1 2.909 0.02 . 2 . . . . . . . . 6317 1 537 . 1 1 39 39 TYR CD1 C 13 133.155 0.2 . 1 . . . . . . . . 6317 1 538 . 1 1 39 39 TYR HD1 H 1 6.920 0.02 . 1 . . . . . . . . 6317 1 539 . 1 1 39 39 TYR CE1 C 13 117.889 0.2 . 1 . . . . . . . . 6317 1 540 . 1 1 39 39 TYR HE1 H 1 6.810 0.02 . 1 . . . . . . . . 6317 1 541 . 1 1 39 39 TYR CE2 C 13 117.889 0.2 . 1 . . . . . . . . 6317 1 542 . 1 1 39 39 TYR HE2 H 1 6.810 0.02 . 1 . . . . . . . . 6317 1 543 . 1 1 39 39 TYR CD2 C 13 133.155 0.2 . 1 . . . . . . . . 6317 1 544 . 1 1 39 39 TYR HD2 H 1 6.920 0.02 . 1 . . . . . . . . 6317 1 545 . 1 1 39 39 TYR C C 13 173.982 0.2 . 1 . . . . . . . . 6317 1 546 . 1 1 40 40 ASN N N 15 123.469 0.2 . 1 . . . . . . . . 6317 1 547 . 1 1 40 40 ASN H H 1 8.623 0.02 . 1 . . . . . . . . 6317 1 548 . 1 1 40 40 ASN CA C 13 50.256 0.2 . 1 . . . . . . . . 6317 1 549 . 1 1 40 40 ASN HA H 1 5.182 0.02 . 1 . . . . . . . . 6317 1 550 . 1 1 40 40 ASN CB C 13 38.876 0.2 . 1 . . . . . . . . 6317 1 551 . 1 1 40 40 ASN HB3 H 1 2.571 0.02 . 2 . . . . . . . . 6317 1 552 . 1 1 40 40 ASN HB2 H 1 2.655 0.02 . 2 . . . . . . . . 6317 1 553 . 1 1 40 40 ASN CG C 13 175.704 0.2 . 1 . . . . . . . . 6317 1 554 . 1 1 40 40 ASN ND2 N 15 112.168 0.2 . 1 . . . . . . . . 6317 1 555 . 1 1 40 40 ASN HD21 H 1 7.584 0.02 . 2 . . . . . . . . 6317 1 556 . 1 1 40 40 ASN HD22 H 1 6.910 0.02 . 2 . . . . . . . . 6317 1 557 . 1 1 40 40 ASN C C 13 174.012 0.2 . 1 . . . . . . . . 6317 1 558 . 1 1 41 41 PRO CA C 13 62.651 0.2 . 1 . . . . . . . . 6317 1 559 . 1 1 41 41 PRO HA H 1 3.833 0.02 . 1 . . . . . . . . 6317 1 560 . 1 1 41 41 PRO CB C 13 31.842 0.2 . 1 . . . . . . . . 6317 1 561 . 1 1 41 41 PRO HB3 H 1 1.829 0.02 . 2 . . . . . . . . 6317 1 562 . 1 1 41 41 PRO HB2 H 1 2.102 0.02 . 2 . . . . . . . . 6317 1 563 . 1 1 41 41 PRO CG C 13 26.661 0.2 . 1 . . . . . . . . 6317 1 564 . 1 1 41 41 PRO HG3 H 1 1.461 0.02 . 2 . . . . . . . . 6317 1 565 . 1 1 41 41 PRO HG2 H 1 1.805 0.02 . 2 . . . . . . . . 6317 1 566 . 1 1 41 41 PRO CD C 13 50.208 0.2 . 1 . . . . . . . . 6317 1 567 . 1 1 41 41 PRO HD3 H 1 2.603 0.02 . 2 . . . . . . . . 6317 1 568 . 1 1 41 41 PRO HD2 H 1 3.245 0.02 . 2 . . . . . . . . 6317 1 569 . 1 1 41 41 PRO C C 13 176.026 0.2 . 1 . . . . . . . . 6317 1 570 . 1 1 42 42 SER N N 15 125.406 0.2 . 1 . . . . . . . . 6317 1 571 . 1 1 42 42 SER H H 1 7.803 0.02 . 1 . . . . . . . . 6317 1 572 . 1 1 42 42 SER CA C 13 57.833 0.2 . 1 . . . . . . . . 6317 1 573 . 1 1 42 42 SER HA H 1 5.531 0.02 . 1 . . . . . . . . 6317 1 574 . 1 1 42 42 SER CB C 13 64.479 0.2 . 1 . . . . . . . . 6317 1 575 . 1 1 42 42 SER HB3 H 1 4.158 0.02 . 2 . . . . . . . . 6317 1 576 . 1 1 42 42 SER HB2 H 1 4.338 0.02 . 2 . . . . . . . . 6317 1 577 . 1 1 42 42 SER C C 13 173.884 0.2 . 1 . . . . . . . . 6317 1 578 . 1 1 43 43 LEU N N 15 121.283 0.2 . 1 . . . . . . . . 6317 1 579 . 1 1 43 43 LEU H H 1 9.135 0.02 . 1 . . . . . . . . 6317 1 580 . 1 1 43 43 LEU CA C 13 58.734 0.2 . 1 . . . . . . . . 6317 1 581 . 1 1 43 43 LEU HA H 1 3.922 0.02 . 1 . . . . . . . . 6317 1 582 . 1 1 43 43 LEU CB C 13 41.092 0.2 . 1 . . . . . . . . 6317 1 583 . 1 1 43 43 LEU HB3 H 1 1.193 0.02 . 2 . . . . . . . . 6317 1 584 . 1 1 43 43 LEU HB2 H 1 1.765 0.02 . 2 . . . . . . . . 6317 1 585 . 1 1 43 43 LEU CG C 13 27.069 0.2 . 1 . . . . . . . . 6317 1 586 . 1 1 43 43 LEU HG H 1 1.355 0.02 . 1 . . . . . . . . 6317 1 587 . 1 1 43 43 LEU CD1 C 13 25.307 0.2 . 2 . . . . . . . . 6317 1 588 . 1 1 43 43 LEU HD11 H 1 0.309 0.02 . 2 . . . . . . . . 6317 1 589 . 1 1 43 43 LEU HD12 H 1 0.309 0.02 . 2 . . . . . . . . 6317 1 590 . 1 1 43 43 LEU HD13 H 1 0.309 0.02 . 2 . . . . . . . . 6317 1 591 . 1 1 43 43 LEU CD2 C 13 22.978 0.2 . 2 . . . . . . . . 6317 1 592 . 1 1 43 43 LEU HD21 H 1 0.699 0.02 . 2 . . . . . . . . 6317 1 593 . 1 1 43 43 LEU HD22 H 1 0.699 0.02 . 2 . . . . . . . . 6317 1 594 . 1 1 43 43 LEU HD23 H 1 0.699 0.02 . 2 . . . . . . . . 6317 1 595 . 1 1 43 43 LEU C C 13 177.724 0.2 . 1 . . . . . . . . 6317 1 596 . 1 1 44 44 GLN N N 15 115.940 0.2 . 1 . . . . . . . . 6317 1 597 . 1 1 44 44 GLN H H 1 8.752 0.02 . 1 . . . . . . . . 6317 1 598 . 1 1 44 44 GLN CA C 13 60.626 0.2 . 1 . . . . . . . . 6317 1 599 . 1 1 44 44 GLN HA H 1 3.712 0.02 . 1 . . . . . . . . 6317 1 600 . 1 1 44 44 GLN CB C 13 28.795 0.2 . 1 . . . . . . . . 6317 1 601 . 1 1 44 44 GLN HB3 H 1 2.026 0.02 . 1 . . . . . . . . 6317 1 602 . 1 1 44 44 GLN HB2 H 1 2.026 0.02 . 1 . . . . . . . . 6317 1 603 . 1 1 44 44 GLN CG C 13 34.796 0.2 . 1 . . . . . . . . 6317 1 604 . 1 1 44 44 GLN HG3 H 1 2.178 0.02 . 1 . . . . . . . . 6317 1 605 . 1 1 44 44 GLN HG2 H 1 2.178 0.02 . 1 . . . . . . . . 6317 1 606 . 1 1 44 44 GLN CD C 13 179.906 0.2 . 1 . . . . . . . . 6317 1 607 . 1 1 44 44 GLN NE2 N 15 112.386 0.2 . 1 . . . . . . . . 6317 1 608 . 1 1 44 44 GLN HE21 H 1 7.506 0.02 . 2 . . . . . . . . 6317 1 609 . 1 1 44 44 GLN HE22 H 1 6.964 0.02 . 2 . . . . . . . . 6317 1 610 . 1 1 44 44 GLN C C 13 176.813 0.2 . 1 . . . . . . . . 6317 1 611 . 1 1 45 45 LEU N N 15 119.538 0.2 . 1 . . . . . . . . 6317 1 612 . 1 1 45 45 LEU H H 1 7.895 0.02 . 1 . . . . . . . . 6317 1 613 . 1 1 45 45 LEU CA C 13 57.741 0.2 . 1 . . . . . . . . 6317 1 614 . 1 1 45 45 LEU HA H 1 3.994 0.02 . 1 . . . . . . . . 6317 1 615 . 1 1 45 45 LEU CB C 13 40.936 0.2 . 1 . . . . . . . . 6317 1 616 . 1 1 45 45 LEU HB3 H 1 1.675 0.02 . 2 . . . . . . . . 6317 1 617 . 1 1 45 45 LEU HB2 H 1 1.822 0.02 . 2 . . . . . . . . 6317 1 618 . 1 1 45 45 LEU CG C 13 26.455 0.2 . 1 . . . . . . . . 6317 1 619 . 1 1 45 45 LEU HG H 1 1.604 0.02 . 1 . . . . . . . . 6317 1 620 . 1 1 45 45 LEU CD1 C 13 25.574 0.2 . 1 . . . . . . . . 6317 1 621 . 1 1 45 45 LEU HD11 H 1 1.024 0.02 . 2 . . . . . . . . 6317 1 622 . 1 1 45 45 LEU HD12 H 1 1.024 0.02 . 2 . . . . . . . . 6317 1 623 . 1 1 45 45 LEU HD13 H 1 1.024 0.02 . 2 . . . . . . . . 6317 1 624 . 1 1 45 45 LEU CD2 C 13 20.698 0.2 . 1 . . . . . . . . 6317 1 625 . 1 1 45 45 LEU HD21 H 1 1.057 0.02 . 2 . . . . . . . . 6317 1 626 . 1 1 45 45 LEU HD22 H 1 1.057 0.02 . 2 . . . . . . . . 6317 1 627 . 1 1 45 45 LEU HD23 H 1 1.057 0.02 . 2 . . . . . . . . 6317 1 628 . 1 1 45 45 LEU C C 13 178.515 0.2 . 1 . . . . . . . . 6317 1 629 . 1 1 46 46 ALA N N 15 120.828 0.2 . 1 . . . . . . . . 6317 1 630 . 1 1 46 46 ALA H H 1 8.442 0.02 . 1 . . . . . . . . 6317 1 631 . 1 1 46 46 ALA CA C 13 55.851 0.2 . 1 . . . . . . . . 6317 1 632 . 1 1 46 46 ALA HA H 1 4.022 0.02 . 1 . . . . . . . . 6317 1 633 . 1 1 46 46 ALA CB C 13 19.862 0.2 . 1 . . . . . . . . 6317 1 634 . 1 1 46 46 ALA HB1 H 1 1.364 0.02 . 1 . . . . . . . . 6317 1 635 . 1 1 46 46 ALA HB2 H 1 1.364 0.02 . 1 . . . . . . . . 6317 1 636 . 1 1 46 46 ALA HB3 H 1 1.364 0.02 . 1 . . . . . . . . 6317 1 637 . 1 1 46 46 ALA C C 13 178.834 0.2 . 1 . . . . . . . . 6317 1 638 . 1 1 47 47 LEU N N 15 116.494 0.2 . 1 . . . . . . . . 6317 1 639 . 1 1 47 47 LEU H H 1 8.553 0.02 . 1 . . . . . . . . 6317 1 640 . 1 1 47 47 LEU CA C 13 57.734 0.2 . 1 . . . . . . . . 6317 1 641 . 1 1 47 47 LEU HA H 1 4.169 0.02 . 1 . . . . . . . . 6317 1 642 . 1 1 47 47 LEU CB C 13 42.479 0.2 . 1 . . . . . . . . 6317 1 643 . 1 1 47 47 LEU HB3 H 1 1.588 0.02 . 2 . . . . . . . . 6317 1 644 . 1 1 47 47 LEU HB2 H 1 1.980 0.02 . 2 . . . . . . . . 6317 1 645 . 1 1 47 47 LEU CG C 13 23.511 0.2 . 1 . . . . . . . . 6317 1 646 . 1 1 47 47 LEU HG H 1 1.095 0.02 . 1 . . . . . . . . 6317 1 647 . 1 1 47 47 LEU CD1 C 13 26.949 0.2 . 1 . . . . . . . . 6317 1 648 . 1 1 47 47 LEU HD11 H 1 1.826 0.02 . 2 . . . . . . . . 6317 1 649 . 1 1 47 47 LEU HD12 H 1 1.826 0.02 . 2 . . . . . . . . 6317 1 650 . 1 1 47 47 LEU HD13 H 1 1.826 0.02 . 2 . . . . . . . . 6317 1 651 . 1 1 47 47 LEU CD2 C 13 26.949 0.2 . 1 . . . . . . . . 6317 1 652 . 1 1 47 47 LEU HD21 H 1 0.855 0.02 . 2 . . . . . . . . 6317 1 653 . 1 1 47 47 LEU HD22 H 1 0.855 0.02 . 2 . . . . . . . . 6317 1 654 . 1 1 47 47 LEU HD23 H 1 0.855 0.02 . 2 . . . . . . . . 6317 1 655 . 1 1 47 47 LEU C C 13 180.515 0.2 . 1 . . . . . . . . 6317 1 656 . 1 1 48 48 LYS N N 15 121.033 0.2 . 1 . . . . . . . . 6317 1 657 . 1 1 48 48 LYS H H 1 7.882 0.02 . 1 . . . . . . . . 6317 1 658 . 1 1 48 48 LYS CA C 13 60.385 0.2 . 1 . . . . . . . . 6317 1 659 . 1 1 48 48 LYS HA H 1 3.569 0.02 . 1 . . . . . . . . 6317 1 660 . 1 1 48 48 LYS CB C 13 32.985 0.2 . 1 . . . . . . . . 6317 1 661 . 1 1 48 48 LYS HB3 H 1 1.451 0.02 . 2 . . . . . . . . 6317 1 662 . 1 1 48 48 LYS HB2 H 1 1.655 0.02 . 2 . . . . . . . . 6317 1 663 . 1 1 48 48 LYS CG C 13 24.160 0.2 . 1 . . . . . . . . 6317 1 664 . 1 1 48 48 LYS HG3 H 1 0.636 0.02 . 1 . . . . . . . . 6317 1 665 . 1 1 48 48 LYS HG2 H 1 0.636 0.02 . 1 . . . . . . . . 6317 1 666 . 1 1 48 48 LYS CD C 13 30.129 0.2 . 1 . . . . . . . . 6317 1 667 . 1 1 48 48 LYS HD3 H 1 1.315 0.02 . 1 . . . . . . . . 6317 1 668 . 1 1 48 48 LYS HD2 H 1 1.315 0.02 . 1 . . . . . . . . 6317 1 669 . 1 1 48 48 LYS CE C 13 41.861 0.2 . 1 . . . . . . . . 6317 1 670 . 1 1 48 48 LYS HE3 H 1 2.646 0.02 . 1 . . . . . . . . 6317 1 671 . 1 1 48 48 LYS HE2 H 1 2.646 0.02 . 1 . . . . . . . . 6317 1 672 . 1 1 48 48 LYS C C 13 178.189 0.2 . 1 . . . . . . . . 6317 1 673 . 1 1 49 49 ILE N N 15 120.346 0.2 . 1 . . . . . . . . 6317 1 674 . 1 1 49 49 ILE H H 1 8.627 0.02 . 1 . . . . . . . . 6317 1 675 . 1 1 49 49 ILE CA C 13 67.138 0.2 . 1 . . . . . . . . 6317 1 676 . 1 1 49 49 ILE HA H 1 3.611 0.02 . 1 . . . . . . . . 6317 1 677 . 1 1 49 49 ILE CB C 13 38.619 0.2 . 1 . . . . . . . . 6317 1 678 . 1 1 49 49 ILE HB H 1 2.379 0.02 . 1 . . . . . . . . 6317 1 679 . 1 1 49 49 ILE CG1 C 13 32.230 0.2 . 2 . . . . . . . . 6317 1 680 . 1 1 49 49 ILE HG13 H 1 0.913 0.02 . 1 . . . . . . . . 6317 1 681 . 1 1 49 49 ILE HG12 H 1 2.238 0.02 . 1 . . . . . . . . 6317 1 682 . 1 1 49 49 ILE CD1 C 13 19.259 0.2 . 1 . . . . . . . . 6317 1 683 . 1 1 49 49 ILE HD11 H 1 0.962 0.02 . 1 . . . . . . . . 6317 1 684 . 1 1 49 49 ILE HD12 H 1 0.962 0.02 . 1 . . . . . . . . 6317 1 685 . 1 1 49 49 ILE HD13 H 1 0.962 0.02 . 1 . . . . . . . . 6317 1 686 . 1 1 49 49 ILE CG2 C 13 13.767 0.2 . 1 . . . . . . . . 6317 1 687 . 1 1 49 49 ILE HG21 H 1 1.055 0.02 . 1 . . . . . . . . 6317 1 688 . 1 1 49 49 ILE HG22 H 1 1.055 0.02 . 1 . . . . . . . . 6317 1 689 . 1 1 49 49 ILE HG23 H 1 1.055 0.02 . 1 . . . . . . . . 6317 1 690 . 1 1 49 49 ILE C C 13 176.738 0.2 . 1 . . . . . . . . 6317 1 691 . 1 1 50 50 ALA N N 15 120.810 0.2 . 1 . . . . . . . . 6317 1 692 . 1 1 50 50 ALA H H 1 8.038 0.02 . 1 . . . . . . . . 6317 1 693 . 1 1 50 50 ALA CA C 13 55.971 0.2 . 1 . . . . . . . . 6317 1 694 . 1 1 50 50 ALA HA H 1 4.025 0.02 . 1 . . . . . . . . 6317 1 695 . 1 1 50 50 ALA CB C 13 18.444 0.2 . 1 . . . . . . . . 6317 1 696 . 1 1 50 50 ALA HB1 H 1 1.771 0.02 . 1 . . . . . . . . 6317 1 697 . 1 1 50 50 ALA HB2 H 1 1.771 0.02 . 1 . . . . . . . . 6317 1 698 . 1 1 50 50 ALA HB3 H 1 1.771 0.02 . 1 . . . . . . . . 6317 1 699 . 1 1 50 50 ALA C C 13 178.985 0.2 . 1 . . . . . . . . 6317 1 700 . 1 1 51 51 TYR N N 15 117.562 0.2 . 1 . . . . . . . . 6317 1 701 . 1 1 51 51 TYR H H 1 8.132 0.02 . 1 . . . . . . . . 6317 1 702 . 1 1 51 51 TYR CA C 13 61.658 0.2 . 1 . . . . . . . . 6317 1 703 . 1 1 51 51 TYR HA H 1 4.313 0.02 . 1 . . . . . . . . 6317 1 704 . 1 1 51 51 TYR CB C 13 38.658 0.2 . 1 . . . . . . . . 6317 1 705 . 1 1 51 51 TYR HB3 H 1 3.232 0.02 . 2 . . . . . . . . 6317 1 706 . 1 1 51 51 TYR HB2 H 1 3.351 0.02 . 2 . . . . . . . . 6317 1 707 . 1 1 51 51 TYR CD1 C 13 133.818 0.2 . 1 . . . . . . . . 6317 1 708 . 1 1 51 51 TYR HD1 H 1 6.589 0.02 . 1 . . . . . . . . 6317 1 709 . 1 1 51 51 TYR CE1 C 13 117.889 0.2 . 1 . . . . . . . . 6317 1 710 . 1 1 51 51 TYR HE1 H 1 6.732 0.02 . 1 . . . . . . . . 6317 1 711 . 1 1 51 51 TYR CE2 C 13 117.889 0.2 . 1 . . . . . . . . 6317 1 712 . 1 1 51 51 TYR HE2 H 1 6.732 0.02 . 1 . . . . . . . . 6317 1 713 . 1 1 51 51 TYR CD2 C 13 133.818 0.2 . 1 . . . . . . . . 6317 1 714 . 1 1 51 51 TYR HD2 H 1 6.589 0.02 . 1 . . . . . . . . 6317 1 715 . 1 1 51 51 TYR C C 13 180.444 0.2 . 1 . . . . . . . . 6317 1 716 . 1 1 52 52 TYR N N 15 118.527 0.2 . 1 . . . . . . . . 6317 1 717 . 1 1 52 52 TYR H H 1 8.883 0.02 . 1 . . . . . . . . 6317 1 718 . 1 1 52 52 TYR CA C 13 62.940 0.2 . 1 . . . . . . . . 6317 1 719 . 1 1 52 52 TYR HA H 1 4.663 0.02 . 1 . . . . . . . . 6317 1 720 . 1 1 52 52 TYR CB C 13 37.906 0.2 . 1 . . . . . . . . 6317 1 721 . 1 1 52 52 TYR HB3 H 1 3.011 0.02 . 2 . . . . . . . . 6317 1 722 . 1 1 52 52 TYR HB2 H 1 3.271 0.02 . 2 . . . . . . . . 6317 1 723 . 1 1 52 52 TYR CD1 C 13 133.818 0.2 . 1 . . . . . . . . 6317 1 724 . 1 1 52 52 TYR HD1 H 1 7.421 0.02 . 1 . . . . . . . . 6317 1 725 . 1 1 52 52 TYR CE1 C 13 117.889 0.2 . 1 . . . . . . . . 6317 1 726 . 1 1 52 52 TYR HE1 H 1 6.979 0.02 . 1 . . . . . . . . 6317 1 727 . 1 1 52 52 TYR CE2 C 13 117.889 0.2 . 1 . . . . . . . . 6317 1 728 . 1 1 52 52 TYR HE2 H 1 6.979 0.02 . 1 . . . . . . . . 6317 1 729 . 1 1 52 52 TYR CD2 C 13 133.818 0.2 . 1 . . . . . . . . 6317 1 730 . 1 1 52 52 TYR HD2 H 1 7.421 0.02 . 1 . . . . . . . . 6317 1 731 . 1 1 52 52 TYR C C 13 177.873 0.2 . 1 . . . . . . . . 6317 1 732 . 1 1 53 53 LEU N N 15 115.783 0.2 . 1 . . . . . . . . 6317 1 733 . 1 1 53 53 LEU H H 1 8.193 0.02 . 1 . . . . . . . . 6317 1 734 . 1 1 53 53 LEU CA C 13 54.344 0.2 . 1 . . . . . . . . 6317 1 735 . 1 1 53 53 LEU HA H 1 4.499 0.02 . 1 . . . . . . . . 6317 1 736 . 1 1 53 53 LEU CB C 13 40.553 0.2 . 1 . . . . . . . . 6317 1 737 . 1 1 53 53 LEU HB3 H 1 1.537 0.02 . 2 . . . . . . . . 6317 1 738 . 1 1 53 53 LEU HB2 H 1 1.810 0.02 . 2 . . . . . . . . 6317 1 739 . 1 1 53 53 LEU CG C 13 23.497 0.2 . 1 . . . . . . . . 6317 1 740 . 1 1 53 53 LEU HG H 1 0.831 0.02 . 1 . . . . . . . . 6317 1 741 . 1 1 53 53 LEU CD1 C 13 26.342 0.2 . 1 . . . . . . . . 6317 1 742 . 1 1 53 53 LEU HD11 H 1 1.907 0.02 . 2 . . . . . . . . 6317 1 743 . 1 1 53 53 LEU HD12 H 1 1.907 0.02 . 2 . . . . . . . . 6317 1 744 . 1 1 53 53 LEU HD13 H 1 1.907 0.02 . 2 . . . . . . . . 6317 1 745 . 1 1 53 53 LEU CD2 C 13 26.342 0.2 . 1 . . . . . . . . 6317 1 746 . 1 1 53 53 LEU HD21 H 1 0.759 0.02 . 2 . . . . . . . . 6317 1 747 . 1 1 53 53 LEU HD22 H 1 0.759 0.02 . 2 . . . . . . . . 6317 1 748 . 1 1 53 53 LEU HD23 H 1 0.759 0.02 . 2 . . . . . . . . 6317 1 749 . 1 1 53 53 LEU C C 13 176.601 0.2 . 1 . . . . . . . . 6317 1 750 . 1 1 54 54 ASN N N 15 122.175 0.2 . 1 . . . . . . . . 6317 1 751 . 1 1 54 54 ASN H H 1 8.052 0.02 . 1 . . . . . . . . 6317 1 752 . 1 1 54 54 ASN CA C 13 53.984 0.2 . 1 . . . . . . . . 6317 1 753 . 1 1 54 54 ASN HA H 1 4.411 0.02 . 1 . . . . . . . . 6317 1 754 . 1 1 54 54 ASN CB C 13 38.091 0.2 . 1 . . . . . . . . 6317 1 755 . 1 1 54 54 ASN HB3 H 1 2.556 0.02 . 2 . . . . . . . . 6317 1 756 . 1 1 54 54 ASN HB2 H 1 3.065 0.02 . 2 . . . . . . . . 6317 1 757 . 1 1 54 54 ASN CG C 13 178.146 0.2 . 1 . . . . . . . . 6317 1 758 . 1 1 54 54 ASN ND2 N 15 111.618 0.2 . 1 . . . . . . . . 6317 1 759 . 1 1 54 54 ASN HD21 H 1 7.541 0.02 . 2 . . . . . . . . 6317 1 760 . 1 1 54 54 ASN HD22 H 1 6.827 0.02 . 2 . . . . . . . . 6317 1 761 . 1 1 54 54 ASN C C 13 174.077 0.2 . 1 . . . . . . . . 6317 1 762 . 1 1 55 55 THR N N 15 115.431 0.2 . 1 . . . . . . . . 6317 1 763 . 1 1 55 55 THR H H 1 8.122 0.02 . 1 . . . . . . . . 6317 1 764 . 1 1 55 55 THR CA C 13 60.451 0.2 . 1 . . . . . . . . 6317 1 765 . 1 1 55 55 THR HA H 1 4.909 0.02 . 1 . . . . . . . . 6317 1 766 . 1 1 55 55 THR CB C 13 74.928 0.2 . 1 . . . . . . . . 6317 1 767 . 1 1 55 55 THR HB H 1 3.577 0.02 . 1 . . . . . . . . 6317 1 768 . 1 1 55 55 THR CG2 C 13 20.677 0.2 . 1 . . . . . . . . 6317 1 769 . 1 1 55 55 THR HG21 H 1 1.415 0.02 . 1 . . . . . . . . 6317 1 770 . 1 1 55 55 THR HG22 H 1 1.415 0.02 . 1 . . . . . . . . 6317 1 771 . 1 1 55 55 THR HG23 H 1 1.415 0.02 . 1 . . . . . . . . 6317 1 772 . 1 1 55 55 THR C C 13 173.934 0.2 . 1 . . . . . . . . 6317 1 773 . 1 1 56 56 PRO CA C 13 62.879 0.2 . 1 . . . . . . . . 6317 1 774 . 1 1 56 56 PRO HA H 1 4.596 0.02 . 1 . . . . . . . . 6317 1 775 . 1 1 56 56 PRO CB C 13 32.318 0.2 . 1 . . . . . . . . 6317 1 776 . 1 1 56 56 PRO HB3 H 1 1.907 0.02 . 2 . . . . . . . . 6317 1 777 . 1 1 56 56 PRO HB2 H 1 2.543 0.02 . 2 . . . . . . . . 6317 1 778 . 1 1 56 56 PRO CG C 13 28.165 0.2 . 1 . . . . . . . . 6317 1 779 . 1 1 56 56 PRO HG3 H 1 1.995 0.02 . 2 . . . . . . . . 6317 1 780 . 1 1 56 56 PRO HG2 H 1 2.201 0.02 . 2 . . . . . . . . 6317 1 781 . 1 1 56 56 PRO CD C 13 51.538 0.2 . 1 . . . . . . . . 6317 1 782 . 1 1 56 56 PRO HD3 H 1 3.846 0.02 . 2 . . . . . . . . 6317 1 783 . 1 1 56 56 PRO HD2 H 1 3.985 0.02 . 2 . . . . . . . . 6317 1 784 . 1 1 56 56 PRO C C 13 178.492 0.2 . 1 . . . . . . . . 6317 1 785 . 1 1 57 57 LEU N N 15 127.834 0.2 . 1 . . . . . . . . 6317 1 786 . 1 1 57 57 LEU H H 1 9.777 0.02 . 1 . . . . . . . . 6317 1 787 . 1 1 57 57 LEU CA C 13 60.457 0.2 . 1 . . . . . . . . 6317 1 788 . 1 1 57 57 LEU HA H 1 4.032 0.02 . 1 . . . . . . . . 6317 1 789 . 1 1 57 57 LEU CB C 13 42.070 0.2 . 1 . . . . . . . . 6317 1 790 . 1 1 57 57 LEU HB3 H 1 1.872 0.02 . 1 . . . . . . . . 6317 1 791 . 1 1 57 57 LEU HB2 H 1 1.872 0.02 . 1 . . . . . . . . 6317 1 792 . 1 1 57 57 LEU CG C 13 27.560 0.2 . 1 . . . . . . . . 6317 1 793 . 1 1 57 57 LEU HG H 1 1.182 0.02 . 1 . . . . . . . . 6317 1 794 . 1 1 57 57 LEU CD1 C 13 26.517 0.2 . 1 . . . . . . . . 6317 1 795 . 1 1 57 57 LEU HD11 H 1 1.176 0.02 . 2 . . . . . . . . 6317 1 796 . 1 1 57 57 LEU HD12 H 1 1.176 0.02 . 2 . . . . . . . . 6317 1 797 . 1 1 57 57 LEU HD13 H 1 1.176 0.02 . 2 . . . . . . . . 6317 1 798 . 1 1 57 57 LEU CD2 C 13 26.517 0.2 . 1 . . . . . . . . 6317 1 799 . 1 1 57 57 LEU HD21 H 1 2.052 0.02 . 2 . . . . . . . . 6317 1 800 . 1 1 57 57 LEU HD22 H 1 2.052 0.02 . 2 . . . . . . . . 6317 1 801 . 1 1 57 57 LEU HD23 H 1 2.052 0.02 . 2 . . . . . . . . 6317 1 802 . 1 1 57 57 LEU C C 13 179.938 0.2 . 1 . . . . . . . . 6317 1 803 . 1 1 58 58 GLU N N 15 117.482 0.2 . 1 . . . . . . . . 6317 1 804 . 1 1 58 58 GLU H H 1 10.072 0.02 . 1 . . . . . . . . 6317 1 805 . 1 1 58 58 GLU CA C 13 59.055 0.2 . 1 . . . . . . . . 6317 1 806 . 1 1 58 58 GLU HA H 1 4.853 0.02 . 1 . . . . . . . . 6317 1 807 . 1 1 58 58 GLU CB C 13 29.599 0.2 . 1 . . . . . . . . 6317 1 808 . 1 1 58 58 GLU HB3 H 1 2.132 0.02 . 2 . . . . . . . . 6317 1 809 . 1 1 58 58 GLU HB2 H 1 2.422 0.02 . 2 . . . . . . . . 6317 1 810 . 1 1 58 58 GLU CG C 13 38.929 0.2 . 1 . . . . . . . . 6317 1 811 . 1 1 58 58 GLU HG3 H 1 2.424 0.02 . 2 . . . . . . . . 6317 1 812 . 1 1 58 58 GLU HG2 H 1 2.673 0.02 . 2 . . . . . . . . 6317 1 813 . 1 1 58 58 GLU C C 13 177.148 0.2 . 1 . . . . . . . . 6317 1 814 . 1 1 59 59 ASP N N 15 118.018 0.2 . 1 . . . . . . . . 6317 1 815 . 1 1 59 59 ASP H H 1 7.922 0.02 . 1 . . . . . . . . 6317 1 816 . 1 1 59 59 ASP CA C 13 56.032 0.2 . 1 . . . . . . . . 6317 1 817 . 1 1 59 59 ASP HA H 1 4.622 0.02 . 1 . . . . . . . . 6317 1 818 . 1 1 59 59 ASP CB C 13 40.225 0.2 . 1 . . . . . . . . 6317 1 819 . 1 1 59 59 ASP HB3 H 1 2.539 0.02 . 2 . . . . . . . . 6317 1 820 . 1 1 59 59 ASP HB2 H 1 2.862 0.02 . 2 . . . . . . . . 6317 1 821 . 1 1 59 59 ASP C C 13 176.767 0.2 . 1 . . . . . . . . 6317 1 822 . 1 1 60 60 ILE N N 15 119.581 0.2 . 1 . . . . . . . . 6317 1 823 . 1 1 60 60 ILE H H 1 8.111 0.02 . 1 . . . . . . . . 6317 1 824 . 1 1 60 60 ILE CA C 13 64.206 0.2 . 1 . . . . . . . . 6317 1 825 . 1 1 60 60 ILE HA H 1 3.575 0.02 . 1 . . . . . . . . 6317 1 826 . 1 1 60 60 ILE CB C 13 39.843 0.2 . 1 . . . . . . . . 6317 1 827 . 1 1 60 60 ILE HB H 1 1.808 0.02 . 1 . . . . . . . . 6317 1 828 . 1 1 60 60 ILE CG1 C 13 27.695 0.2 . 2 . . . . . . . . 6317 1 829 . 1 1 60 60 ILE HG13 H 1 0.543 0.02 . 1 . . . . . . . . 6317 1 830 . 1 1 60 60 ILE HG12 H 1 1.893 0.02 . 1 . . . . . . . . 6317 1 831 . 1 1 60 60 ILE CD1 C 13 18.636 0.2 . 1 . . . . . . . . 6317 1 832 . 1 1 60 60 ILE HD11 H 1 0.059 0.02 . 1 . . . . . . . . 6317 1 833 . 1 1 60 60 ILE HD12 H 1 0.059 0.02 . 1 . . . . . . . . 6317 1 834 . 1 1 60 60 ILE HD13 H 1 0.059 0.02 . 1 . . . . . . . . 6317 1 835 . 1 1 60 60 ILE CG2 C 13 14.955 0.2 . 1 . . . . . . . . 6317 1 836 . 1 1 60 60 ILE HG21 H 1 0.837 0.02 . 1 . . . . . . . . 6317 1 837 . 1 1 60 60 ILE HG22 H 1 0.837 0.02 . 1 . . . . . . . . 6317 1 838 . 1 1 60 60 ILE HG23 H 1 0.837 0.02 . 1 . . . . . . . . 6317 1 839 . 1 1 60 60 ILE C C 13 174.271 0.2 . 1 . . . . . . . . 6317 1 840 . 1 1 61 61 PHE N N 15 116.526 0.2 . 1 . . . . . . . . 6317 1 841 . 1 1 61 61 PHE H H 1 8.477 0.02 . 1 . . . . . . . . 6317 1 842 . 1 1 61 61 PHE CA C 13 55.746 0.2 . 1 . . . . . . . . 6317 1 843 . 1 1 61 61 PHE HA H 1 5.453 0.02 . 1 . . . . . . . . 6317 1 844 . 1 1 61 61 PHE CB C 13 42.522 0.2 . 1 . . . . . . . . 6317 1 845 . 1 1 61 61 PHE HB3 H 1 2.897 0.02 . 1 . . . . . . . . 6317 1 846 . 1 1 61 61 PHE HB2 H 1 2.897 0.02 . 1 . . . . . . . . 6317 1 847 . 1 1 61 61 PHE CD1 C 13 133.155 0.2 . 1 . . . . . . . . 6317 1 848 . 1 1 61 61 PHE HD1 H 1 7.259 0.02 . 1 . . . . . . . . 6317 1 849 . 1 1 61 61 PHE CE1 C 13 130.500 0.2 . 1 . . . . . . . . 6317 1 850 . 1 1 61 61 PHE HE1 H 1 7.207 0.02 . 1 . . . . . . . . 6317 1 851 . 1 1 61 61 PHE CZ C 13 127.845 0.2 . 1 . . . . . . . . 6317 1 852 . 1 1 61 61 PHE HZ H 1 7.020 0.02 . 1 . . . . . . . . 6317 1 853 . 1 1 61 61 PHE CE2 C 13 130.500 0.2 . 1 . . . . . . . . 6317 1 854 . 1 1 61 61 PHE HE2 H 1 7.207 0.02 . 1 . . . . . . . . 6317 1 855 . 1 1 61 61 PHE CD2 C 13 133.155 0.2 . 1 . . . . . . . . 6317 1 856 . 1 1 61 61 PHE HD2 H 1 7.259 0.02 . 1 . . . . . . . . 6317 1 857 . 1 1 61 61 PHE C C 13 172.748 0.2 . 1 . . . . . . . . 6317 1 858 . 1 1 62 62 GLN N N 15 117.327 0.2 . 1 . . . . . . . . 6317 1 859 . 1 1 62 62 GLN H H 1 8.574 0.02 . 1 . . . . . . . . 6317 1 860 . 1 1 62 62 GLN CA C 13 54.371 0.2 . 1 . . . . . . . . 6317 1 861 . 1 1 62 62 GLN HA H 1 5.009 0.02 . 1 . . . . . . . . 6317 1 862 . 1 1 62 62 GLN CB C 13 32.171 0.2 . 1 . . . . . . . . 6317 1 863 . 1 1 62 62 GLN HB3 H 1 2.101 0.02 . 2 . . . . . . . . 6317 1 864 . 1 1 62 62 GLN HB2 H 1 2.148 0.02 . 2 . . . . . . . . 6317 1 865 . 1 1 62 62 GLN CG C 13 34.044 0.2 . 1 . . . . . . . . 6317 1 866 . 1 1 62 62 GLN HG3 H 1 2.361 0.02 . 2 . . . . . . . . 6317 1 867 . 1 1 62 62 GLN HG2 H 1 2.505 0.02 . 2 . . . . . . . . 6317 1 868 . 1 1 62 62 GLN CD C 13 180.733 0.2 . 1 . . . . . . . . 6317 1 869 . 1 1 62 62 GLN NE2 N 15 110.470 0.2 . 1 . . . . . . . . 6317 1 870 . 1 1 62 62 GLN HE21 H 1 7.584 0.02 . 2 . . . . . . . . 6317 1 871 . 1 1 62 62 GLN HE22 H 1 6.672 0.02 . 2 . . . . . . . . 6317 1 872 . 1 1 62 62 GLN C C 13 174.971 0.2 . 1 . . . . . . . . 6317 1 873 . 1 1 63 63 TRP N N 15 125.747 0.2 . 1 . . . . . . . . 6317 1 874 . 1 1 63 63 TRP H H 1 9.267 0.02 . 1 . . . . . . . . 6317 1 875 . 1 1 63 63 TRP CA C 13 56.920 0.2 . 1 . . . . . . . . 6317 1 876 . 1 1 63 63 TRP HA H 1 5.248 0.02 . 1 . . . . . . . . 6317 1 877 . 1 1 63 63 TRP CB C 13 31.245 0.2 . 1 . . . . . . . . 6317 1 878 . 1 1 63 63 TRP HB3 H 1 3.029 0.02 . 2 . . . . . . . . 6317 1 879 . 1 1 63 63 TRP HB2 H 1 3.101 0.02 . 2 . . . . . . . . 6317 1 880 . 1 1 63 63 TRP CD1 C 13 126.517 0.2 . 2 . . . . . . . . 6317 1 881 . 1 1 63 63 TRP HD1 H 1 6.885 0.02 . 1 . . . . . . . . 6317 1 882 . 1 1 63 63 TRP NE1 N 15 128.863 0.2 . 1 . . . . . . . . 6317 1 883 . 1 1 63 63 TRP HE1 H 1 11.445 0.02 . 2 . . . . . . . . 6317 1 884 . 1 1 63 63 TRP CZ2 C 13 114.570 0.2 . 2 . . . . . . . . 6317 1 885 . 1 1 63 63 TRP HZ2 H 1 7.562 0.02 . 2 . . . . . . . . 6317 1 886 . 1 1 63 63 TRP CH2 C 13 124.526 0.2 . 1 . . . . . . . . 6317 1 887 . 1 1 63 63 TRP HH2 H 1 7.242 0.02 . 1 . . . . . . . . 6317 1 888 . 1 1 63 63 TRP CZ3 C 13 120.544 0.2 . 2 . . . . . . . . 6317 1 889 . 1 1 63 63 TRP HZ3 H 1 6.649 0.02 . 2 . . . . . . . . 6317 1 890 . 1 1 63 63 TRP CE3 C 13 118.552 0.2 . 2 . . . . . . . . 6317 1 891 . 1 1 63 63 TRP HE3 H 1 6.920 0.02 . 2 . . . . . . . . 6317 1 892 . 1 1 63 63 TRP C C 13 174.628 0.2 . 1 . . . . . . . . 6317 1 893 . 1 1 64 64 GLN N N 15 126.738 0.2 . 1 . . . . . . . . 6317 1 894 . 1 1 64 64 GLN H H 1 7.847 0.02 . 1 . . . . . . . . 6317 1 895 . 1 1 64 64 GLN CA C 13 51.779 0.2 . 1 . . . . . . . . 6317 1 896 . 1 1 64 64 GLN HA H 1 4.215 0.02 . 1 . . . . . . . . 6317 1 897 . 1 1 64 64 GLN CB C 13 31.014 0.2 . 1 . . . . . . . . 6317 1 898 . 1 1 64 64 GLN HB3 H 1 1.591 0.02 . 2 . . . . . . . . 6317 1 899 . 1 1 64 64 GLN HB2 H 1 1.796 0.02 . 2 . . . . . . . . 6317 1 900 . 1 1 64 64 GLN CG C 13 33.382 0.2 . 1 . . . . . . . . 6317 1 901 . 1 1 64 64 GLN HG3 H 1 2.113 0.02 . 1 . . . . . . . . 6317 1 902 . 1 1 64 64 GLN HG2 H 1 2.113 0.02 . 1 . . . . . . . . 6317 1 903 . 1 1 64 64 GLN CD C 13 180.418 0.2 . 1 . . . . . . . . 6317 1 904 . 1 1 64 64 GLN NE2 N 15 111.035 0.2 . 1 . . . . . . . . 6317 1 905 . 1 1 64 64 GLN HE21 H 1 7.430 0.02 . 2 . . . . . . . . 6317 1 906 . 1 1 64 64 GLN HE22 H 1 6.766 0.02 . 2 . . . . . . . . 6317 1 907 . 1 1 64 64 GLN C C 13 174.782 0.2 . 1 . . . . . . . . 6317 1 908 . 1 1 65 65 PRO CA C 13 61.772 0.2 . 1 . . . . . . . . 6317 1 909 . 1 1 65 65 PRO HA H 1 4.620 0.02 . 1 . . . . . . . . 6317 1 910 . 1 1 65 65 PRO CB C 13 31.998 0.2 . 1 . . . . . . . . 6317 1 911 . 1 1 65 65 PRO HB3 H 1 2.004 0.02 . 2 . . . . . . . . 6317 1 912 . 1 1 65 65 PRO HB2 H 1 2.146 0.02 . 2 . . . . . . . . 6317 1 913 . 1 1 65 65 PRO CG C 13 27.920 0.2 . 1 . . . . . . . . 6317 1 914 . 1 1 65 65 PRO HG3 H 1 1.586 0.02 . 2 . . . . . . . . 6317 1 915 . 1 1 65 65 PRO HG2 H 1 1.650 0.02 . 2 . . . . . . . . 6317 1 916 . 1 1 65 65 PRO CD C 13 49.998 0.2 . 1 . . . . . . . . 6317 1 917 . 1 1 65 65 PRO HD3 H 1 3.591 0.02 . 2 . . . . . . . . 6317 1 918 . 1 1 65 65 PRO HD2 H 1 3.863 0.02 . 2 . . . . . . . . 6317 1 919 . 1 1 66 66 GLU N N 15 129.446 0.2 . 1 . . . . . . . . 6317 1 920 . 1 1 66 66 GLU H H 1 10.152 0.02 . 1 . . . . . . . . 6317 1 921 . 1 1 66 66 GLU CA C 13 56.131 0.2 . 1 . . . . . . . . 6317 1 922 . 1 1 66 66 GLU CB C 13 33.416 0.2 . 1 . . . . . . . . 6317 1 stop_ save_