data_17452 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17452 _Entry.Title ; Chemical Shifts of the Pitx2 Homeodomain in complex with a TAAGCT non-consensus DNA site ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-09 _Entry.Accession_date 2011-02-09 _Entry.Last_release_date 2012-08-14 _Entry.Original_release_date 2012-08-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Thomas Doerdelmann . . . 17452 2 Douglas Kojetin . J. . 17452 3 Jamie Baird-Titus . M. . 17452 4 Mark Rance . . . 17452 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17452 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 237 17452 '15N chemical shifts' 89 17452 '1H chemical shifts' 460 17452 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 . . 2012-08-14 2011-02-09 original author . 17452 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17145 'Pitx2 homeodomain R24H' 17452 BMRB 17147 'Pitx2 homeodomain' 17452 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17452 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21818549 _Citation.Full_citation . _Citation.Title '(1)H, (13)C and (15)N chemical shift assignments for the human Pitx2 homeodomain in complex with a 22-base hairpin DNA' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 1 _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 79 _Citation.Page_last 81 _Citation.Year 2012 _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 Thomas Doerdelmann . . . 17452 1 2 Douglas Kojetin . . . 17452 1 3 Jamie Baird-Titus . . . 17452 1 4 Mark Rance . . . 17452 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17452 _Assembly.ID 1 _Assembly.Name Pitx2HD _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'Pitx2HD + 22mer DNA hairpin sequence: GCTAAGCTGCTTGCAGCTTAGC' _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 Pitx2HD 1 $Pitx2_HD A . yes native no no . . . 17452 1 2 'TAAGCT DNA' 2 $TAAGCT_DNA B . no native no no . . . 17452 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pitx2_HD _Entity.Sf_category entity _Entity.Sf_framecode Pitx2_HD _Entity.Entry_ID 17452 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pitx2_HD _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 ; GSQRRQRTHFTSQQLQELEA TFQRNRYPDMSTREEIAVWT NLTEARVRVWFKNRRAKWRK REEFIVTD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'First two amino acids are cloning artifacts; EFIVTD C-terminal tail added for stability.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 17145 . Pitx2_homeodomain_R24H . . . . . 100.00 68 98.53 98.53 3.26e-39 . . . . 17452 1 2 no BMRB 17147 . Pitx2_homeodomain . . . . . 100.00 68 100.00 100.00 6.59e-40 . . . . 17452 1 3 no BMRB 18015 . PITX2 . . . . . 100.00 68 100.00 100.00 6.59e-40 . . . . 17452 1 4 no PDB 2L7F . "Solution Structure Of The Pitx2 Homeodomain" . . . . . 100.00 68 100.00 100.00 6.59e-40 . . . . 17452 1 5 no PDB 2L7M . "Solution Structure Of The Pitx2 Homeodomain R24h Mutant" . . . . . 100.00 68 98.53 98.53 3.26e-39 . . . . 17452 1 6 no PDB 2LKX . "Nmr Structure Of The Homeodomain Of Pitx2 In Complex With A Taatcc Dna Binding Site" . . . . . 100.00 68 100.00 100.00 6.59e-40 . . . . 17452 1 7 no DBJ BAA75247 . "Brx1a homeoprotein [Mus musculus]" . . . . . 88.24 324 100.00 100.00 1.46e-32 . . . . 17452 1 8 no DBJ BAA75248 . "Brx1b homeoprotein [Mus musculus]" . . . . . 88.24 317 100.00 100.00 3.01e-31 . . . . 17452 1 9 no DBJ BAB69053 . "pitx2 [Paralichthys olivaceus]" . . . . . 88.24 312 100.00 100.00 1.27e-33 . . . . 17452 1 10 no DBJ BAD12775 . "Pitx homologue [Lethenteron camtschaticum]" . . . . . 88.24 199 100.00 100.00 2.33e-34 . . . . 17452 1 11 no DBJ BAF84280 . "unnamed protein product [Homo sapiens]" . . . . . 88.24 271 98.33 98.33 3.34e-33 . . . . 17452 1 12 no EMBL CAA06696 . "XPtx2a [Xenopus laevis]" . . . . . 88.24 326 100.00 100.00 1.88e-31 . . . . 17452 1 13 no EMBL CAA06697 . "XPtx2b [Xenopus laevis]" . . . . . 88.24 316 100.00 100.00 5.03e-31 . . . . 17452 1 14 no EMBL CAA09455 . "Ptx3 protein [Rattus norvegicus]" . . . . . 88.24 302 100.00 100.00 5.88e-37 . . . . 17452 1 15 no EMBL CAB52283 . "homeodomain protein Ptx2A [Rattus norvegicus]" . . . . . 88.24 324 100.00 100.00 1.62e-32 . . . . 17452 1 16 no EMBL CAB52284 . "homeodomain protein Ptx2B [Rattus norvegicus]" . . . . . 88.24 271 100.00 100.00 1.66e-31 . . . . 17452 1 17 no GB AAB38505 . "orthodenticle-like homeobox 2 [Mus musculus]" . . . . . 88.24 271 100.00 100.00 1.66e-31 . . . . 17452 1 18 no GB AAB38864 . "solurshin, partial [Mus musculus]" . . . . . 88.24 255 100.00 100.00 1.51e-31 . . . . 17452 1 19 no GB AAB87380 . "homeobox protein Pitx3 [Mus musculus]" . . . . . 88.24 302 100.00 100.00 4.61e-37 . . . . 17452 1 20 no GB AAC16257 . "solurshin [Homo sapiens]" . . . . . 88.24 271 98.33 100.00 8.34e-31 . . . . 17452 1 21 no GB AAC24502 . "homeodomain protein [Homo sapiens]" . . . . . 88.24 302 100.00 100.00 1.51e-36 . . . . 17452 1 22 no REF NP_000316 . "pituitary homeobox 2 isoform c [Homo sapiens]" . . . . . 88.24 324 100.00 100.00 2.08e-32 . . . . 17452 1 23 no REF NP_001007500 . "pituitary homeobox 1 [Xenopus (Silurana) tropicalis]" . . . . . 88.24 305 98.33 98.33 4.02e-30 . . . . 17452 1 24 no REF NP_001017227 . "pituitary homeobox 2 [Xenopus (Silurana) tropicalis]" . . . . . 88.24 345 100.00 100.00 1.74e-30 . . . . 17452 1 25 no REF NP_001035436 . "pituitary homeobox 1 [Danio rerio]" . . . . . 88.24 285 100.00 100.00 7.23e-34 . . . . 17452 1 26 no REF NP_001035967 . "pituitary homeobox 2 isoform c [Mus musculus]" . . . . . 88.24 324 100.00 100.00 1.15e-32 . . . . 17452 1 27 no SP O35160 . "RecName: Full=Pituitary homeobox 3; AltName: Full=Homeobox protein PITX3; AltName: Full=Paired-like homeodomain transcription f" . . . . . 88.24 302 100.00 100.00 4.61e-37 . . . . 17452 1 28 no SP O75364 . "RecName: Full=Pituitary homeobox 3; AltName: Full=Homeobox protein PITX3; AltName: Full=Paired-like homeodomain transcription f" . . . . . 88.24 302 100.00 100.00 1.51e-36 . . . . 17452 1 29 no SP O93385 . "RecName: Full=Pituitary homeobox 2; AltName: Full=Homeobox protein PITX2; Short=cPITX2; AltName: Full=Paired-like homeodomain t" . . . . . 88.24 333 100.00 100.00 3.22e-32 . . . . 17452 1 30 no SP P81062 . "RecName: Full=Pituitary homeobox 3; AltName: Full=Homeobox protein PITX3; AltName: Full=Paired-like homeodomain transcription f" . . . . . 88.24 302 100.00 100.00 5.88e-37 . . . . 17452 1 31 no SP P97474 . "RecName: Full=Pituitary homeobox 2; AltName: Full=ALL1-responsive protein ARP1; AltName: Full=BRX1 homeoprotein; AltName: Full=" . . . . . 88.24 317 100.00 100.00 2.42e-31 . . . . 17452 1 32 no TPG DAA14908 . "TPA: paired-like homeodomain 3-like [Bos taurus]" . . . . . 88.24 302 100.00 100.00 6.53e-37 . . . . 17452 1 33 no TPG DAA28868 . "TPA: paired-like homeodomain 2 [Bos taurus]" . . . . . 88.24 325 100.00 100.00 1.83e-32 . . . . 17452 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 . GLY . 17452 1 2 . SER . 17452 1 3 . GLN . 17452 1 4 . ARG . 17452 1 5 . ARG . 17452 1 6 . GLN . 17452 1 7 . ARG . 17452 1 8 . THR . 17452 1 9 . HIS . 17452 1 10 . PHE . 17452 1 11 . THR . 17452 1 12 . SER . 17452 1 13 . GLN . 17452 1 14 . GLN . 17452 1 15 . LEU . 17452 1 16 . GLN . 17452 1 17 . GLU . 17452 1 18 . LEU . 17452 1 19 . GLU . 17452 1 20 . ALA . 17452 1 21 . THR . 17452 1 22 . PHE . 17452 1 23 . GLN . 17452 1 24 . ARG . 17452 1 25 . ASN . 17452 1 26 . ARG . 17452 1 27 . TYR . 17452 1 28 . PRO . 17452 1 29 . ASP . 17452 1 30 . MET . 17452 1 31 . SER . 17452 1 32 . THR . 17452 1 33 . ARG . 17452 1 34 . GLU . 17452 1 35 . GLU . 17452 1 36 . ILE . 17452 1 37 . ALA . 17452 1 38 . VAL . 17452 1 39 . TRP . 17452 1 40 . THR . 17452 1 41 . ASN . 17452 1 42 . LEU . 17452 1 43 . THR . 17452 1 44 . GLU . 17452 1 45 . ALA . 17452 1 46 . ARG . 17452 1 47 . VAL . 17452 1 48 . ARG . 17452 1 49 . VAL . 17452 1 50 . TRP . 17452 1 51 . PHE . 17452 1 52 . LYS . 17452 1 53 . ASN . 17452 1 54 . ARG . 17452 1 55 . ARG . 17452 1 56 . ALA . 17452 1 57 . LYS . 17452 1 58 . TRP . 17452 1 59 . ARG . 17452 1 60 . LYS . 17452 1 61 . ARG . 17452 1 62 . GLU . 17452 1 63 . GLU . 17452 1 64 . PHE . 17452 1 65 . ILE . 17452 1 66 . VAL . 17452 1 67 . THR . 17452 1 68 . ASP . 17452 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 . GLY 1 1 17452 1 . SER 2 2 17452 1 . GLN 3 3 17452 1 . ARG 4 4 17452 1 . ARG 5 5 17452 1 . GLN 6 6 17452 1 . ARG 7 7 17452 1 . THR 8 8 17452 1 . HIS 9 9 17452 1 . PHE 10 10 17452 1 . THR 11 11 17452 1 . SER 12 12 17452 1 . GLN 13 13 17452 1 . GLN 14 14 17452 1 . LEU 15 15 17452 1 . GLN 16 16 17452 1 . GLU 17 17 17452 1 . LEU 18 18 17452 1 . GLU 19 19 17452 1 . ALA 20 20 17452 1 . THR 21 21 17452 1 . PHE 22 22 17452 1 . GLN 23 23 17452 1 . ARG 24 24 17452 1 . ASN 25 25 17452 1 . ARG 26 26 17452 1 . TYR 27 27 17452 1 . PRO 28 28 17452 1 . ASP 29 29 17452 1 . MET 30 30 17452 1 . SER 31 31 17452 1 . THR 32 32 17452 1 . ARG 33 33 17452 1 . GLU 34 34 17452 1 . GLU 35 35 17452 1 . ILE 36 36 17452 1 . ALA 37 37 17452 1 . VAL 38 38 17452 1 . TRP 39 39 17452 1 . THR 40 40 17452 1 . ASN 41 41 17452 1 . LEU 42 42 17452 1 . THR 43 43 17452 1 . GLU 44 44 17452 1 . ALA 45 45 17452 1 . ARG 46 46 17452 1 . VAL 47 47 17452 1 . ARG 48 48 17452 1 . VAL 49 49 17452 1 . TRP 50 50 17452 1 . PHE 51 51 17452 1 . LYS 52 52 17452 1 . ASN 53 53 17452 1 . ARG 54 54 17452 1 . ARG 55 55 17452 1 . ALA 56 56 17452 1 . LYS 57 57 17452 1 . TRP 58 58 17452 1 . ARG 59 59 17452 1 . LYS 60 60 17452 1 . ARG 61 61 17452 1 . GLU 62 62 17452 1 . GLU 63 63 17452 1 . PHE 64 64 17452 1 . ILE 65 65 17452 1 . VAL 66 66 17452 1 . THR 67 67 17452 1 . ASP 68 68 17452 1 stop_ save_ save_TAAGCT_DNA _Entity.Sf_category entity _Entity.Sf_framecode TAAGCT_DNA _Entity.Entry_ID 17452 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TAAGCT_DNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TAAGCT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DT . 17452 2 2 . DA . 17452 2 3 . DA . 17452 2 4 . DG . 17452 2 5 . DC . 17452 2 6 . DT . 17452 2 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 . DT 1 1 17452 2 . DA 2 2 17452 2 . DA 3 3 17452 2 . DG 4 4 17452 2 . DC 5 5 17452 2 . DT 6 6 17452 2 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 17452 _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 $Pitx2_HD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17452 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 17452 _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 $Pitx2_HD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21StarDE3 . . . . . . . . . . . . . . . pet28 . . . . . . 17452 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17452 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Pitx2HD '[U-98% 13C; U-98% 15N]' . . 1 $Pitx2_HD . . 1.5 . . mM . . . . 17452 1 2 'TAAGCT DNA' 'natural abundance' . . 2 $TAAGCT_DNA . . 1.5 . . mM . . . . 17452 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17452 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17452 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17452 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17452 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 17452 _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' 0.01 . M 17452 1 pH 7.0 . pH 17452 1 pressure 1 . atm 17452 1 temperature 295 . K 17452 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17452 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17452 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17452 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17452 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17452 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17452 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17452 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17452 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17452 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 17452 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 17452 _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 spectrometer_1 Varian INOVA . 800 cryoprobe . . 17452 1 2 spectrometer_2 Varian INOVA . 600 . . . 17452 1 3 spectrometer_3 Varian INOVA . 500 cryoprobe . . 17452 1 4 spectrometer_4 Varian INOVA . 400 . . . 17452 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 17452 _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 . . . . . . . . . . . . . . . . . . . . . 17452 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17452 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17452 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17452 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17452 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17452 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17452 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17452 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17452 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17452 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17452 _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 0.00 . indirect 0.251449530 . . . . . . . . . 17452 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17452 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17452 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17452 _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 $chemical_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' . . . 17452 1 2 '2D 1H-13C HSQC' . . . 17452 1 3 '3D CBCA(CO)NH' . . . 17452 1 4 '3D C(CO)NH' . . . 17452 1 5 '3D HNCO' . . . 17452 1 6 '3D HNCA' . . . 17452 1 7 '3D HNCACB' . . . 17452 1 8 '3D HCCH-TOCSY' . . . 17452 1 9 '3D 1H-15N NOESY' . . . 17452 1 10 '3D 1H-13C NOESY aliphatic' . . . 17452 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 2 2 SER CA C 13 58.6280 0.2 . 1 . . . . 2 SER CA . 17452 1 2 . 1 1 2 2 SER CB C 13 63.9500 0.2 . 1 . . . . 2 SER CB . 17452 1 3 . 1 1 3 3 GLN H H 1 8.5186 0.02 . 1 . . . . 3 GLN HN . 17452 1 4 . 1 1 3 3 GLN HA H 1 4.4056 0.02 . 1 . . . . 3 GLN HA . 17452 1 5 . 1 1 3 3 GLN HB2 H 1 1.9980 0.02 . 2 . . . . 3 GLN HB2 . 17452 1 6 . 1 1 3 3 GLN HG2 H 1 2.3780 0.02 . 2 . . . . 3 GLN HG2 . 17452 1 7 . 1 1 3 3 GLN HE21 H 1 7.6190 0.02 . 2 . . . . 3 GLN HE21 . 17452 1 8 . 1 1 3 3 GLN HE22 H 1 6.9030 0.02 . 2 . . . . 3 GLN HE22 . 17452 1 9 . 1 1 3 3 GLN CA C 13 55.7390 0.2 . 1 . . . . 3 GLN CA . 17452 1 10 . 1 1 3 3 GLN CB C 13 29.5870 0.2 . 1 . . . . 3 GLN CB . 17452 1 11 . 1 1 3 3 GLN CG C 13 33.8500 0.2 . 1 . . . . 3 GLN CG . 17452 1 12 . 1 1 3 3 GLN N N 15 122.1373 0.2 . 1 . . . . 3 GLN N . 17452 1 13 . 1 1 3 3 GLN NE2 N 15 112.7510 0.2 . 1 . . . . 3 GLN NE2 . 17452 1 14 . 1 1 4 4 ARG H H 1 8.5147 0.02 . 1 . . . . 4 ARG HN . 17452 1 15 . 1 1 4 4 ARG HA H 1 4.4709 0.02 . 1 . . . . 4 ARG HA . 17452 1 16 . 1 1 4 4 ARG HB2 H 1 1.8499 0.02 . 2 . . . . 4 ARG HB2 . 17452 1 17 . 1 1 4 4 ARG HG2 H 1 1.7205 0.02 . 2 . . . . 4 ARG HG2 . 17452 1 18 . 1 1 4 4 ARG HD2 H 1 3.2840 0.02 . 2 . . . . 4 ARG HD2 . 17452 1 19 . 1 1 4 4 ARG HE H 1 7.4730 0.02 . 1 . . . . 4 ARG HE . 17452 1 20 . 1 1 4 4 ARG CA C 13 55.8750 0.2 . 1 . . . . 4 ARG CA . 17452 1 21 . 1 1 4 4 ARG CB C 13 31.4264 0.2 . 1 . . . . 4 ARG CB . 17452 1 22 . 1 1 4 4 ARG CG C 13 27.3080 0.2 . 1 . . . . 4 ARG CG . 17452 1 23 . 1 1 4 4 ARG CD C 13 43.6490 0.2 . 1 . . . . 4 ARG CD . 17452 1 24 . 1 1 4 4 ARG N N 15 124.0434 0.2 . 1 . . . . 4 ARG N . 17452 1 25 . 1 1 4 4 ARG NE N 15 84.5300 0.2 . 1 . . . . 4 ARG NE . 17452 1 26 . 1 1 5 5 ARG H H 1 9.0872 0.02 . 1 . . . . 5 ARG HN . 17452 1 27 . 1 1 5 5 ARG HA H 1 4.2943 0.02 . 1 . . . . 5 ARG HA . 17452 1 28 . 1 1 5 5 ARG HB2 H 1 1.7594 0.02 . 2 . . . . 5 ARG HB1 . 17452 1 29 . 1 1 5 5 ARG HB3 H 1 1.8660 0.02 . 2 . . . . 5 ARG HB2 . 17452 1 30 . 1 1 5 5 ARG HG2 H 1 1.8034 0.02 . 2 . . . . 5 ARG HG1 . 17452 1 31 . 1 1 5 5 ARG HG3 H 1 1.7632 0.02 . 2 . . . . 5 ARG HG2 . 17452 1 32 . 1 1 5 5 ARG HD2 H 1 3.3200 0.02 . 2 . . . . 5 ARG HD1 . 17452 1 33 . 1 1 5 5 ARG HD3 H 1 3.5569 0.02 . 2 . . . . 5 ARG HD2 . 17452 1 34 . 1 1 5 5 ARG HE H 1 7.6240 0.02 . 1 . . . . 5 ARG HE . 17452 1 35 . 1 1 5 5 ARG CA C 13 56.3160 0.2 . 1 . . . . 5 ARG CA . 17452 1 36 . 1 1 5 5 ARG CB C 13 31.5262 0.2 . 1 . . . . 5 ARG CB . 17452 1 37 . 1 1 5 5 ARG CG C 13 27.2093 0.2 . 1 . . . . 5 ARG CG . 17452 1 38 . 1 1 5 5 ARG CD C 13 44.1500 0.2 . 1 . . . . 5 ARG CD . 17452 1 39 . 1 1 5 5 ARG N N 15 124.8688 0.2 . 1 . . . . 5 ARG N . 17452 1 40 . 1 1 5 5 ARG NE N 15 83.9000 0.2 . 1 . . . . 5 ARG NE . 17452 1 41 . 1 1 6 6 GLN H H 1 8.4576 0.02 . 1 . . . . 6 GLN HN . 17452 1 42 . 1 1 6 6 GLN HA H 1 4.2623 0.02 . 1 . . . . 6 GLN HA . 17452 1 43 . 1 1 6 6 GLN HB2 H 1 1.9758 0.02 . 2 . . . . 6 GLN HB2 . 17452 1 44 . 1 1 6 6 GLN HG2 H 1 2.3487 0.02 . 2 . . . . 6 GLN HG2 . 17452 1 45 . 1 1 6 6 GLN HE21 H 1 7.6281 0.02 . 2 . . . . 6 GLN HE21 . 17452 1 46 . 1 1 6 6 GLN HE22 H 1 6.8726 0.02 . 2 . . . . 6 GLN HE22 . 17452 1 47 . 1 1 6 6 GLN CA C 13 55.4289 0.2 . 1 . . . . 6 GLN CA . 17452 1 48 . 1 1 6 6 GLN CB C 13 29.5200 0.2 . 1 . . . . 6 GLN CB . 17452 1 49 . 1 1 6 6 GLN CG C 13 34.0350 0.2 . 1 . . . . 6 GLN CG . 17452 1 50 . 1 1 6 6 GLN N N 15 121.7548 0.2 . 1 . . . . 6 GLN N . 17452 1 51 . 1 1 6 6 GLN NE2 N 15 112.8832 0.2 . 1 . . . . 6 GLN NE2 . 17452 1 52 . 1 1 7 7 ARG H H 1 8.6050 0.02 . 1 . . . . 7 ARG HN . 17452 1 53 . 1 1 7 7 ARG HA H 1 4.2182 0.02 . 1 . . . . 7 ARG HA . 17452 1 54 . 1 1 7 7 ARG HB2 H 1 1.6382 0.02 . 2 . . . . 7 ARG HB1 . 17452 1 55 . 1 1 7 7 ARG HB3 H 1 1.5644 0.02 . 2 . . . . 7 ARG HB2 . 17452 1 56 . 1 1 7 7 ARG HG2 H 1 1.2188 0.02 . 2 . . . . 7 ARG HG2 . 17452 1 57 . 1 1 7 7 ARG HD2 H 1 3.0900 0.02 . 2 . . . . 7 ARG HD1 . 17452 1 58 . 1 1 7 7 ARG HD3 H 1 2.9900 0.02 . 2 . . . . 7 ARG HD2 . 17452 1 59 . 1 1 7 7 ARG HE H 1 7.2180 0.02 . 1 . . . . 7 ARG HE . 17452 1 60 . 1 1 7 7 ARG CA C 13 56.5450 0.2 . 1 . . . . 7 ARG CA . 17452 1 61 . 1 1 7 7 ARG CB C 13 32.8210 0.2 . 1 . . . . 7 ARG CB . 17452 1 62 . 1 1 7 7 ARG CG C 13 28.0890 0.2 . 1 . . . . 7 ARG CG . 17452 1 63 . 1 1 7 7 ARG CD C 13 44.0770 0.2 . 1 . . . . 7 ARG CD . 17452 1 64 . 1 1 7 7 ARG N N 15 124.1930 0.2 . 1 . . . . 7 ARG N . 17452 1 65 . 1 1 7 7 ARG NE N 15 84.5320 0.2 . 1 . . . . 7 ARG NE . 17452 1 66 . 1 1 8 8 THR H H 1 7.9140 0.02 . 1 . . . . 8 THR HN . 17452 1 67 . 1 1 8 8 THR HA H 1 3.7699 0.02 . 1 . . . . 8 THR HA . 17452 1 68 . 1 1 8 8 THR HB H 1 3.4622 0.02 . 1 . . . . 8 THR HB . 17452 1 69 . 1 1 8 8 THR HG21 H 1 0.4386 0.02 . 1 . . . . 8 THR HG21 . 17452 1 70 . 1 1 8 8 THR HG22 H 1 0.4386 0.02 . 1 . . . . 8 THR HG21 . 17452 1 71 . 1 1 8 8 THR HG23 H 1 0.4386 0.02 . 1 . . . . 8 THR HG21 . 17452 1 72 . 1 1 8 8 THR CA C 13 64.9158 0.2 . 1 . . . . 8 THR CA . 17452 1 73 . 1 1 8 8 THR CB C 13 68.9157 0.2 . 1 . . . . 8 THR CB . 17452 1 74 . 1 1 8 8 THR CG2 C 13 20.7712 0.2 . 1 . . . . 8 THR CG2 . 17452 1 75 . 1 1 8 8 THR N N 15 125.5515 0.2 . 1 . . . . 8 THR N . 17452 1 76 . 1 1 9 9 HIS H H 1 8.6537 0.02 . 1 . . . . 9 HIS HN . 17452 1 77 . 1 1 9 9 HIS HA H 1 4.6981 0.02 . 1 . . . . 9 HIS HA . 17452 1 78 . 1 1 9 9 HIS HB2 H 1 3.0104 0.02 . 2 . . . . 9 HIS HB1 . 17452 1 79 . 1 1 9 9 HIS HB3 H 1 3.0733 0.02 . 2 . . . . 9 HIS HB2 . 17452 1 80 . 1 1 9 9 HIS HD2 H 1 7.1050 0.02 . 1 . . . . 9 HIS HD2 . 17452 1 81 . 1 1 9 9 HIS HE1 H 1 8.1750 0.02 . 1 . . . . 9 HIS HE1 . 17452 1 82 . 1 1 9 9 HIS CA C 13 54.1380 0.2 . 1 . . . . 9 HIS CA . 17452 1 83 . 1 1 9 9 HIS CB C 13 29.5004 0.2 . 1 . . . . 9 HIS CB . 17452 1 84 . 1 1 9 9 HIS CD2 C 13 120.1500 0.2 . 1 . . . . 9 HIS CD2 . 17452 1 85 . 1 1 9 9 HIS CE1 C 13 137.1800 0.2 . 1 . . . . 9 HIS CE1 . 17452 1 86 . 1 1 9 9 HIS N N 15 126.1974 0.2 . 1 . . . . 9 HIS N . 17452 1 87 . 1 1 10 10 PHE H H 1 8.5733 0.02 . 1 . . . . 10 PHE HN . 17452 1 88 . 1 1 10 10 PHE HA H 1 4.7820 0.02 . 1 . . . . 10 PHE HA . 17452 1 89 . 1 1 10 10 PHE HB2 H 1 2.7620 0.02 . 2 . . . . 10 PHE HB1 . 17452 1 90 . 1 1 10 10 PHE HB3 H 1 3.1697 0.02 . 2 . . . . 10 PHE HB2 . 17452 1 91 . 1 1 10 10 PHE HD1 H 1 7.3500 0.02 . 3 . . . . 10 PHE HD1 . 17452 1 92 . 1 1 10 10 PHE HD2 H 1 7.3500 0.02 . 3 . . . . 10 PHE HD2 . 17452 1 93 . 1 1 10 10 PHE HE1 H 1 7.5230 0.02 . 3 . . . . 10 PHE HE1 . 17452 1 94 . 1 1 10 10 PHE HE2 H 1 7.5230 0.02 . 3 . . . . 10 PHE HE2 . 17452 1 95 . 1 1 10 10 PHE CA C 13 58.5462 0.2 . 1 . . . . 10 PHE CA . 17452 1 96 . 1 1 10 10 PHE CB C 13 40.5190 0.2 . 1 . . . . 10 PHE CB . 17452 1 97 . 1 1 10 10 PHE CD1 C 13 131.4020 0.2 . 1 . . . . 10 PHE CD1 . 17452 1 98 . 1 1 10 10 PHE CD2 C 13 131.4020 0.2 . 1 . . . . 10 PHE CD2 . 17452 1 99 . 1 1 10 10 PHE CE1 C 13 131.3040 0.2 . 1 . . . . 10 PHE CE1 . 17452 1 100 . 1 1 10 10 PHE CE2 C 13 131.3040 0.2 . 1 . . . . 10 PHE CE2 . 17452 1 101 . 1 1 10 10 PHE N N 15 125.9144 0.2 . 1 . . . . 10 PHE N . 17452 1 102 . 1 1 11 11 THR H H 1 9.1938 0.02 . 1 . . . . 11 THR HN . 17452 1 103 . 1 1 11 11 THR HA H 1 4.5202 0.02 . 1 . . . . 11 THR HA . 17452 1 104 . 1 1 11 11 THR HB H 1 4.8441 0.02 . 1 . . . . 11 THR HB . 17452 1 105 . 1 1 11 11 THR HG1 H 1 5.8200 0.02 . 1 . . . . 11 THR HG1 . 17452 1 106 . 1 1 11 11 THR HG21 H 1 1.3786 0.02 . 1 . . . . 11 THR HG21 . 17452 1 107 . 1 1 11 11 THR HG22 H 1 1.3786 0.02 . 1 . . . . 11 THR HG21 . 17452 1 108 . 1 1 11 11 THR HG23 H 1 1.3786 0.02 . 1 . . . . 11 THR HG21 . 17452 1 109 . 1 1 11 11 THR CA C 13 60.4470 0.2 . 1 . . . . 11 THR CA . 17452 1 110 . 1 1 11 11 THR CB C 13 71.1924 0.2 . 1 . . . . 11 THR CB . 17452 1 111 . 1 1 11 11 THR CG2 C 13 21.8561 0.2 . 1 . . . . 11 THR CG2 . 17452 1 112 . 1 1 11 11 THR N N 15 113.6833 0.2 . 1 . . . . 11 THR N . 17452 1 113 . 1 1 12 12 SER H H 1 9.1326 0.02 . 1 . . . . 12 SER HN . 17452 1 114 . 1 1 12 12 SER HA H 1 4.1540 0.02 . 1 . . . . 12 SER HA . 17452 1 115 . 1 1 12 12 SER HB2 H 1 3.9430 0.02 . 2 . . . . 12 SER HB2 . 17452 1 116 . 1 1 12 12 SER CA C 13 62.0170 0.2 . 1 . . . . 12 SER CA . 17452 1 117 . 1 1 12 12 SER CB C 13 62.2510 0.2 . 1 . . . . 12 SER CB . 17452 1 118 . 1 1 12 12 SER N N 15 116.4672 0.2 . 1 . . . . 12 SER N . 17452 1 119 . 1 1 13 13 GLN H H 1 8.3797 0.02 . 1 . . . . 13 GLN HN . 17452 1 120 . 1 1 13 13 GLN HA H 1 4.0670 0.02 . 1 . . . . 13 GLN HA . 17452 1 121 . 1 1 13 13 GLN HB2 H 1 1.9742 0.02 . 2 . . . . 13 GLN HB2 . 17452 1 122 . 1 1 13 13 GLN HG2 H 1 2.4462 0.02 . 2 . . . . 13 GLN HG2 . 17452 1 123 . 1 1 13 13 GLN HE21 H 1 6.7578 0.02 . 2 . . . . 13 GLN HE21 . 17452 1 124 . 1 1 13 13 GLN HE22 H 1 7.6525 0.02 . 2 . . . . 13 GLN HE22 . 17452 1 125 . 1 1 13 13 GLN CA C 13 59.5559 0.2 . 1 . . . . 13 GLN CA . 17452 1 126 . 1 1 13 13 GLN CB C 13 27.6443 0.2 . 1 . . . . 13 GLN CB . 17452 1 127 . 1 1 13 13 GLN CG C 13 33.8054 0.2 . 1 . . . . 13 GLN CG . 17452 1 128 . 1 1 13 13 GLN N N 15 121.0294 0.2 . 1 . . . . 13 GLN N . 17452 1 129 . 1 1 13 13 GLN NE2 N 15 111.8788 0.2 . 1 . . . . 13 GLN NE2 . 17452 1 130 . 1 1 14 14 GLN H H 1 7.7805 0.02 . 1 . . . . 14 GLN HN . 17452 1 131 . 1 1 14 14 GLN HA H 1 3.8188 0.02 . 1 . . . . 14 GLN HA . 17452 1 132 . 1 1 14 14 GLN HB2 H 1 1.6096 0.02 . 2 . . . . 14 GLN HB2 . 17452 1 133 . 1 1 14 14 GLN HG2 H 1 2.6714 0.02 . 2 . . . . 14 GLN HG2 . 17452 1 134 . 1 1 14 14 GLN HE21 H 1 8.0102 0.02 . 2 . . . . 14 GLN HE21 . 17452 1 135 . 1 1 14 14 GLN HE22 H 1 6.7141 0.02 . 2 . . . . 14 GLN HE22 . 17452 1 136 . 1 1 14 14 GLN CA C 13 59.5266 0.2 . 1 . . . . 14 GLN CA . 17452 1 137 . 1 1 14 14 GLN CB C 13 28.0859 0.2 . 1 . . . . 14 GLN CB . 17452 1 138 . 1 1 14 14 GLN CG C 13 35.0294 0.2 . 1 . . . . 14 GLN CG . 17452 1 139 . 1 1 14 14 GLN N N 15 119.1120 0.2 . 1 . . . . 14 GLN N . 17452 1 140 . 1 1 14 14 GLN NE2 N 15 110.7656 0.2 . 1 . . . . 14 GLN NE2 . 17452 1 141 . 1 1 15 15 LEU H H 1 8.2252 0.02 . 1 . . . . 15 LEU HN . 17452 1 142 . 1 1 15 15 LEU HA H 1 3.6017 0.02 . 1 . . . . 15 LEU HA . 17452 1 143 . 1 1 15 15 LEU HB2 H 1 1.7912 0.02 . 2 . . . . 15 LEU HB1 . 17452 1 144 . 1 1 15 15 LEU HB3 H 1 1.5256 0.02 . 2 . . . . 15 LEU HB2 . 17452 1 145 . 1 1 15 15 LEU HG H 1 1.6700 0.02 . 1 . . . . 15 LEU HG . 17452 1 146 . 1 1 15 15 LEU HD11 H 1 0.9468 0.02 . 2 . . . . 15 LEU HD11 . 17452 1 147 . 1 1 15 15 LEU HD12 H 1 0.9468 0.02 . 2 . . . . 15 LEU HD11 . 17452 1 148 . 1 1 15 15 LEU HD13 H 1 0.9468 0.02 . 2 . . . . 15 LEU HD11 . 17452 1 149 . 1 1 15 15 LEU HD21 H 1 0.7976 0.02 . 2 . . . . 15 LEU HD21 . 17452 1 150 . 1 1 15 15 LEU HD22 H 1 0.7976 0.02 . 2 . . . . 15 LEU HD21 . 17452 1 151 . 1 1 15 15 LEU HD23 H 1 0.7976 0.02 . 2 . . . . 15 LEU HD21 . 17452 1 152 . 1 1 15 15 LEU CA C 13 57.9929 0.2 . 1 . . . . 15 LEU CA . 17452 1 153 . 1 1 15 15 LEU CB C 13 41.6310 0.2 . 1 . . . . 15 LEU CB . 17452 1 154 . 1 1 15 15 LEU CG C 13 26.9300 0.2 . 1 . . . . 15 LEU CG . 17452 1 155 . 1 1 15 15 LEU CD1 C 13 25.4404 0.2 . 2 . . . . 15 LEU CD1 . 17452 1 156 . 1 1 15 15 LEU CD2 C 13 23.3050 0.2 . 2 . . . . 15 LEU CD2 . 17452 1 157 . 1 1 15 15 LEU N N 15 116.8867 0.2 . 1 . . . . 15 LEU N . 17452 1 158 . 1 1 16 16 GLN H H 1 8.1343 0.02 . 1 . . . . 16 GLN HN . 17452 1 159 . 1 1 16 16 GLN HA H 1 3.9662 0.02 . 1 . . . . 16 GLN HA . 17452 1 160 . 1 1 16 16 GLN HB2 H 1 2.1281 0.02 . 2 . . . . 16 GLN HB1 . 17452 1 161 . 1 1 16 16 GLN HB3 H 1 2.1966 0.02 . 2 . . . . 16 GLN HB2 . 17452 1 162 . 1 1 16 16 GLN HG2 H 1 2.4765 0.02 . 2 . . . . 16 GLN HG1 . 17452 1 163 . 1 1 16 16 GLN HG3 H 1 2.3698 0.02 . 2 . . . . 16 GLN HG2 . 17452 1 164 . 1 1 16 16 GLN HE21 H 1 7.4660 0.02 . 2 . . . . 16 GLN HE21 . 17452 1 165 . 1 1 16 16 GLN HE22 H 1 6.8086 0.02 . 2 . . . . 16 GLN HE22 . 17452 1 166 . 1 1 16 16 GLN CA C 13 59.1588 0.2 . 1 . . . . 16 GLN CA . 17452 1 167 . 1 1 16 16 GLN CB C 13 28.5507 0.2 . 1 . . . . 16 GLN CB . 17452 1 168 . 1 1 16 16 GLN CG C 13 34.0723 0.2 . 1 . . . . 16 GLN CG . 17452 1 169 . 1 1 16 16 GLN N N 15 118.0310 0.2 . 1 . . . . 16 GLN N . 17452 1 170 . 1 1 16 16 GLN NE2 N 15 111.6052 0.2 . 1 . . . . 16 GLN NE2 . 17452 1 171 . 1 1 17 17 GLU H H 1 7.5949 0.02 . 1 . . . . 17 GLU HN . 17452 1 172 . 1 1 17 17 GLU HA H 1 4.1695 0.02 . 1 . . . . 17 GLU HA . 17452 1 173 . 1 1 17 17 GLU HB2 H 1 2.2813 0.02 . 2 . . . . 17 GLU HB1 . 17452 1 174 . 1 1 17 17 GLU HB3 H 1 1.8554 0.02 . 2 . . . . 17 GLU HB2 . 17452 1 175 . 1 1 17 17 GLU HG2 H 1 2.2240 0.02 . 2 . . . . 17 GLU HG1 . 17452 1 176 . 1 1 17 17 GLU HG3 H 1 2.3287 0.02 . 2 . . . . 17 GLU HG2 . 17452 1 177 . 1 1 17 17 GLU CA C 13 58.5764 0.2 . 1 . . . . 17 GLU CA . 17452 1 178 . 1 1 17 17 GLU CB C 13 29.4620 0.2 . 1 . . . . 17 GLU CB . 17452 1 179 . 1 1 17 17 GLU CG C 13 35.5135 0.2 . 1 . . . . 17 GLU CG . 17452 1 180 . 1 1 17 17 GLU N N 15 119.7373 0.2 . 1 . . . . 17 GLU N . 17452 1 181 . 1 1 18 18 LEU H H 1 8.2900 0.02 . 1 . . . . 18 LEU HN . 17452 1 182 . 1 1 18 18 LEU HA H 1 3.4922 0.02 . 1 . . . . 18 LEU HA . 17452 1 183 . 1 1 18 18 LEU HB2 H 1 -1.2000 0.02 . 2 . . . . 18 LEU HB1 . 17452 1 184 . 1 1 18 18 LEU HB3 H 1 0.4882 0.02 . 2 . . . . 18 LEU HB2 . 17452 1 185 . 1 1 18 18 LEU HG H 1 1.1459 0.02 . 1 . . . . 18 LEU HG . 17452 1 186 . 1 1 18 18 LEU HD11 H 1 0.4092 0.02 . 2 . . . . 18 LEU HD11 . 17452 1 187 . 1 1 18 18 LEU HD12 H 1 0.4092 0.02 . 2 . . . . 18 LEU HD11 . 17452 1 188 . 1 1 18 18 LEU HD13 H 1 0.4092 0.02 . 2 . . . . 18 LEU HD11 . 17452 1 189 . 1 1 18 18 LEU HD21 H 1 -0.8278 0.02 . 2 . . . . 18 LEU HD21 . 17452 1 190 . 1 1 18 18 LEU HD22 H 1 -0.8278 0.02 . 2 . . . . 18 LEU HD21 . 17452 1 191 . 1 1 18 18 LEU HD23 H 1 -0.8278 0.02 . 2 . . . . 18 LEU HD21 . 17452 1 192 . 1 1 18 18 LEU CA C 13 58.5403 0.2 . 1 . . . . 18 LEU CA . 17452 1 193 . 1 1 18 18 LEU CB C 13 37.9403 0.2 . 1 . . . . 18 LEU CB . 17452 1 194 . 1 1 18 18 LEU CG C 13 26.1091 0.2 . 1 . . . . 18 LEU CG . 17452 1 195 . 1 1 18 18 LEU CD1 C 13 22.4181 0.2 . 2 . . . . 18 LEU CD1 . 17452 1 196 . 1 1 18 18 LEU CD2 C 13 22.8858 0.2 . 2 . . . . 18 LEU CD2 . 17452 1 197 . 1 1 18 18 LEU N N 15 123.2485 0.2 . 1 . . . . 18 LEU N . 17452 1 198 . 1 1 19 19 GLU H H 1 8.1319 0.02 . 1 . . . . 19 GLU HN . 17452 1 199 . 1 1 19 19 GLU HA H 1 3.9662 0.02 . 1 . . . . 19 GLU HA . 17452 1 200 . 1 1 19 19 GLU HB2 H 1 2.1966 0.02 . 2 . . . . 19 GLU HB1 . 17452 1 201 . 1 1 19 19 GLU HB3 H 1 2.1281 0.02 . 2 . . . . 19 GLU HB2 . 17452 1 202 . 1 1 19 19 GLU HG2 H 1 2.3535 0.02 . 2 . . . . 19 GLU HG1 . 17452 1 203 . 1 1 19 19 GLU HG3 H 1 2.5160 0.02 . 2 . . . . 19 GLU HG2 . 17452 1 204 . 1 1 19 19 GLU CA C 13 59.1362 0.2 . 1 . . . . 19 GLU CA . 17452 1 205 . 1 1 19 19 GLU CB C 13 28.5872 0.2 . 1 . . . . 19 GLU CB . 17452 1 206 . 1 1 19 19 GLU CG C 13 34.5494 0.2 . 1 . . . . 19 GLU CG . 17452 1 207 . 1 1 19 19 GLU N N 15 118.9359 0.2 . 1 . . . . 19 GLU N . 17452 1 208 . 1 1 20 20 ALA H H 1 7.9462 0.02 . 1 . . . . 20 ALA HN . 17452 1 209 . 1 1 20 20 ALA HA H 1 4.1620 0.02 . 1 . . . . 20 ALA HA . 17452 1 210 . 1 1 20 20 ALA HB1 H 1 1.5245 0.02 . 1 . . . . 20 ALA HB1 . 17452 1 211 . 1 1 20 20 ALA HB2 H 1 1.5245 0.02 . 1 . . . . 20 ALA HB1 . 17452 1 212 . 1 1 20 20 ALA HB3 H 1 1.5245 0.02 . 1 . . . . 20 ALA HB1 . 17452 1 213 . 1 1 20 20 ALA CA C 13 55.2262 0.2 . 1 . . . . 20 ALA CA . 17452 1 214 . 1 1 20 20 ALA CB C 13 18.0097 0.2 . 1 . . . . 20 ALA CB . 17452 1 215 . 1 1 20 20 ALA N N 15 120.5664 0.2 . 1 . . . . 20 ALA N . 17452 1 216 . 1 1 21 21 THR H H 1 7.9378 0.02 . 1 . . . . 21 THR HN . 17452 1 217 . 1 1 21 21 THR HA H 1 4.0864 0.02 . 1 . . . . 21 THR HA . 17452 1 218 . 1 1 21 21 THR HB H 1 4.5264 0.02 . 1 . . . . 21 THR HB . 17452 1 219 . 1 1 21 21 THR HG21 H 1 1.4892 0.02 . 1 . . . . 21 THR HG21 . 17452 1 220 . 1 1 21 21 THR HG22 H 1 1.4892 0.02 . 1 . . . . 21 THR HG21 . 17452 1 221 . 1 1 21 21 THR HG23 H 1 1.4892 0.02 . 1 . . . . 21 THR HG21 . 17452 1 222 . 1 1 21 21 THR CA C 13 66.8876 0.2 . 1 . . . . 21 THR CA . 17452 1 223 . 1 1 21 21 THR CB C 13 68.3772 0.2 . 1 . . . . 21 THR CB . 17452 1 224 . 1 1 21 21 THR CG2 C 13 21.9387 0.2 . 1 . . . . 21 THR CG2 . 17452 1 225 . 1 1 21 21 THR N N 15 113.2834 0.2 . 1 . . . . 21 THR N . 17452 1 226 . 1 1 22 22 PHE H H 1 8.8310 0.02 . 1 . . . . 22 PHE HN . 17452 1 227 . 1 1 22 22 PHE HA H 1 4.3398 0.02 . 1 . . . . 22 PHE HA . 17452 1 228 . 1 1 22 22 PHE HB2 H 1 3.2110 0.02 . 2 . . . . 22 PHE HB1 . 17452 1 229 . 1 1 22 22 PHE HB3 H 1 3.3750 0.02 . 2 . . . . 22 PHE HB2 . 17452 1 230 . 1 1 22 22 PHE HD1 H 1 7.1810 0.02 . 3 . . . . 22 PHE HD1 . 17452 1 231 . 1 1 22 22 PHE CA C 13 61.8000 0.2 . 1 . . . . 22 PHE CA . 17452 1 232 . 1 1 22 22 PHE CB C 13 39.0330 0.2 . 1 . . . . 22 PHE CB . 17452 1 233 . 1 1 22 22 PHE CD1 C 13 132.6660 0.2 . 1 . . . . 22 PHE CD1 . 17452 1 234 . 1 1 22 22 PHE N N 15 125.5350 0.2 . 1 . . . . 22 PHE N . 17452 1 235 . 1 1 23 23 GLN H H 1 7.8750 0.02 . 1 . . . . 23 GLN HN . 17452 1 236 . 1 1 23 23 GLN HA H 1 3.7577 0.02 . 1 . . . . 23 GLN HA . 17452 1 237 . 1 1 23 23 GLN HB2 H 1 2.2540 0.02 . 2 . . . . 23 GLN HB1 . 17452 1 238 . 1 1 23 23 GLN HB3 H 1 2.0935 0.02 . 2 . . . . 23 GLN HB2 . 17452 1 239 . 1 1 23 23 GLN HG2 H 1 2.6591 0.02 . 2 . . . . 23 GLN HG1 . 17452 1 240 . 1 1 23 23 GLN HG3 H 1 2.7540 0.02 . 2 . . . . 23 GLN HG2 . 17452 1 241 . 1 1 23 23 GLN HE21 H 1 7.0772 0.02 . 2 . . . . 23 GLN HE21 . 17452 1 242 . 1 1 23 23 GLN HE22 H 1 7.9036 0.02 . 2 . . . . 23 GLN HE22 . 17452 1 243 . 1 1 23 23 GLN CA C 13 57.5422 0.2 . 1 . . . . 23 GLN CA . 17452 1 244 . 1 1 23 23 GLN CB C 13 28.2005 0.2 . 1 . . . . 23 GLN CB . 17452 1 245 . 1 1 23 23 GLN CG C 13 33.7130 0.2 . 1 . . . . 23 GLN CG . 17452 1 246 . 1 1 23 23 GLN N N 15 112.2920 0.2 . 1 . . . . 23 GLN N . 17452 1 247 . 1 1 23 23 GLN NE2 N 15 113.3460 0.2 . 1 . . . . 23 GLN NE2 . 17452 1 248 . 1 1 24 24 ARG H H 1 7.3874 0.02 . 1 . . . . 24 ARG HN . 17452 1 249 . 1 1 24 24 ARG HA H 1 4.3324 0.02 . 1 . . . . 24 ARG HA . 17452 1 250 . 1 1 24 24 ARG HB2 H 1 1.9019 0.02 . 2 . . . . 24 ARG HB1 . 17452 1 251 . 1 1 24 24 ARG HB3 H 1 1.9619 0.02 . 2 . . . . 24 ARG HB2 . 17452 1 252 . 1 1 24 24 ARG HG2 H 1 1.6504 0.02 . 2 . . . . 24 ARG HG1 . 17452 1 253 . 1 1 24 24 ARG HG3 H 1 1.7667 0.02 . 2 . . . . 24 ARG HG2 . 17452 1 254 . 1 1 24 24 ARG HD2 H 1 3.2194 0.02 . 2 . . . . 24 ARG HD2 . 17452 1 255 . 1 1 24 24 ARG HE H 1 7.2500 0.02 . 1 . . . . 24 ARG HE . 17452 1 256 . 1 1 24 24 ARG CA C 13 57.1618 0.2 . 1 . . . . 24 ARG CA . 17452 1 257 . 1 1 24 24 ARG CB C 13 31.6326 0.2 . 1 . . . . 24 ARG CB . 17452 1 258 . 1 1 24 24 ARG CG C 13 27.6765 0.2 . 1 . . . . 24 ARG CG . 17452 1 259 . 1 1 24 24 ARG CD C 13 43.4908 0.2 . 1 . . . . 24 ARG CD . 17452 1 260 . 1 1 24 24 ARG N N 15 116.6386 0.2 . 1 . . . . 24 ARG N . 17452 1 261 . 1 1 24 24 ARG NE N 15 84.5400 0.2 . 1 . . . . 24 ARG NE . 17452 1 262 . 1 1 25 25 ASN H H 1 8.1641 0.02 . 1 . . . . 25 ASN HN . 17452 1 263 . 1 1 25 25 ASN HA H 1 4.4642 0.02 . 1 . . . . 25 ASN HA . 17452 1 264 . 1 1 25 25 ASN HB2 H 1 2.7550 0.02 . 2 . . . . 25 ASN HB1 . 17452 1 265 . 1 1 25 25 ASN HB3 H 1 2.7137 0.02 . 2 . . . . 25 ASN HB2 . 17452 1 266 . 1 1 25 25 ASN HD21 H 1 6.6170 0.02 . 2 . . . . 25 ASN HD21 . 17452 1 267 . 1 1 25 25 ASN HD22 H 1 7.5090 0.02 . 2 . . . . 25 ASN HD22 . 17452 1 268 . 1 1 25 25 ASN CA C 13 53.9134 0.2 . 1 . . . . 25 ASN CA . 17452 1 269 . 1 1 25 25 ASN CB C 13 38.4651 0.2 . 1 . . . . 25 ASN CB . 17452 1 270 . 1 1 25 25 ASN N N 15 118.9591 0.2 . 1 . . . . 25 ASN N . 17452 1 271 . 1 1 25 25 ASN ND2 N 15 108.6260 0.2 . 1 . . . . 25 ASN ND2 . 17452 1 272 . 1 1 26 26 ARG H H 1 8.4133 0.02 . 1 . . . . 26 ARG HN . 17452 1 273 . 1 1 26 26 ARG HA H 1 3.8001 0.02 . 1 . . . . 26 ARG HA . 17452 1 274 . 1 1 26 26 ARG HB2 H 1 1.2760 0.02 . 2 . . . . 26 ARG HB1 . 17452 1 275 . 1 1 26 26 ARG HB3 H 1 0.9018 0.02 . 2 . . . . 26 ARG HB2 . 17452 1 276 . 1 1 26 26 ARG HG2 H 1 0.9430 0.02 . 2 . . . . 26 ARG HG1 . 17452 1 277 . 1 1 26 26 ARG HG3 H 1 -0.2960 0.02 . 2 . . . . 26 ARG HG2 . 17452 1 278 . 1 1 26 26 ARG HD2 H 1 1.5900 0.02 . 2 . . . . 26 ARG HD1 . 17452 1 279 . 1 1 26 26 ARG HD3 H 1 1.6600 0.02 . 2 . . . . 26 ARG HD2 . 17452 1 280 . 1 1 26 26 ARG HE H 1 6.3400 0.02 . 1 . . . . 26 ARG HE . 17452 1 281 . 1 1 26 26 ARG CA C 13 57.7467 0.2 . 1 . . . . 26 ARG CA . 17452 1 282 . 1 1 26 26 ARG CB C 13 31.1109 0.2 . 1 . . . . 26 ARG CB . 17452 1 283 . 1 1 26 26 ARG CG C 13 27.4040 0.2 . 1 . . . . 26 ARG CG . 17452 1 284 . 1 1 26 26 ARG CD C 13 42.6320 0.2 . 1 . . . . 26 ARG CD . 17452 1 285 . 1 1 26 26 ARG N N 15 121.4639 0.2 . 1 . . . . 26 ARG N . 17452 1 286 . 1 1 26 26 ARG NE N 15 83.6250 0.2 . 1 . . . . 26 ARG NE . 17452 1 287 . 1 1 27 27 TYR H H 1 7.7397 0.02 . 1 . . . . 27 TYR HN . 17452 1 288 . 1 1 27 27 TYR HA H 1 4.6277 0.02 . 1 . . . . 27 TYR HA . 17452 1 289 . 1 1 27 27 TYR HB2 H 1 2.5570 0.02 . 2 . . . . 27 TYR HB1 . 17452 1 290 . 1 1 27 27 TYR HB3 H 1 3.1053 0.02 . 2 . . . . 27 TYR HB2 . 17452 1 291 . 1 1 27 27 TYR HD1 H 1 7.0580 0.02 . 3 . . . . 27 TYR HD1 . 17452 1 292 . 1 1 27 27 TYR HD2 H 1 7.0580 0.02 . 3 . . . . 27 TYR HD2 . 17452 1 293 . 1 1 27 27 TYR HE1 H 1 6.7840 0.02 . 3 . . . . 27 TYR HE1 . 17452 1 294 . 1 1 27 27 TYR HE2 H 1 6.7840 0.02 . 3 . . . . 27 TYR HE2 . 17452 1 295 . 1 1 27 27 TYR CA C 13 55.7422 0.2 . 1 . . . . 27 TYR CA . 17452 1 296 . 1 1 27 27 TYR CB C 13 39.1200 0.2 . 1 . . . . 27 TYR CB . 17452 1 297 . 1 1 27 27 TYR CD1 C 13 133.4630 0.2 . 1 . . . . 27 TYR CD1 . 17452 1 298 . 1 1 27 27 TYR CD2 C 13 133.4630 0.2 . 1 . . . . 27 TYR CD2 . 17452 1 299 . 1 1 27 27 TYR CE1 C 13 118.0438 0.2 . 1 . . . . 27 TYR CE1 . 17452 1 300 . 1 1 27 27 TYR CE2 C 13 118.0438 0.2 . 1 . . . . 27 TYR CE2 . 17452 1 301 . 1 1 27 27 TYR N N 15 114.1838 0.2 . 1 . . . . 27 TYR N . 17452 1 302 . 1 1 29 29 ASP H H 1 8.6504 0.02 . 1 . . . . 29 ASP HN . 17452 1 303 . 1 1 29 29 ASP HA H 1 4.4512 0.02 . 1 . . . . 29 ASP HA . 17452 1 304 . 1 1 29 29 ASP HB2 H 1 2.8084 0.02 . 2 . . . . 29 ASP HB1 . 17452 1 305 . 1 1 29 29 ASP HB3 H 1 3.2183 0.02 . 2 . . . . 29 ASP HB2 . 17452 1 306 . 1 1 29 29 ASP CA C 13 52.5503 0.2 . 1 . . . . 29 ASP CA . 17452 1 307 . 1 1 29 29 ASP CB C 13 40.5199 0.2 . 1 . . . . 29 ASP CB . 17452 1 308 . 1 1 29 29 ASP N N 15 119.1900 0.2 . 1 . . . . 29 ASP N . 17452 1 309 . 1 1 30 30 MET H H 1 8.6503 0.02 . 1 . . . . 30 MET HN . 17452 1 310 . 1 1 30 30 MET HA H 1 3.8337 0.02 . 1 . . . . 30 MET HA . 17452 1 311 . 1 1 30 30 MET HB2 H 1 2.5780 0.02 . 2 . . . . 30 MET HB1 . 17452 1 312 . 1 1 30 30 MET HB3 H 1 2.4300 0.02 . 2 . . . . 30 MET HB2 . 17452 1 313 . 1 1 30 30 MET HG2 H 1 2.0670 0.02 . 2 . . . . 30 MET HG1 . 17452 1 314 . 1 1 30 30 MET HG3 H 1 2.1080 0.02 . 2 . . . . 30 MET HG2 . 17452 1 315 . 1 1 30 30 MET HE1 H 1 2.0400 0.02 . 1 . . . . 30 MET HE1 . 17452 1 316 . 1 1 30 30 MET HE2 H 1 2.0400 0.02 . 1 . . . . 30 MET HE1 . 17452 1 317 . 1 1 30 30 MET HE3 H 1 2.0400 0.02 . 1 . . . . 30 MET HE1 . 17452 1 318 . 1 1 30 30 MET CA C 13 60.4279 0.2 . 1 . . . . 30 MET CA . 17452 1 319 . 1 1 30 30 MET CB C 13 32.0807 0.2 . 1 . . . . 30 MET CB . 17452 1 320 . 1 1 30 30 MET CG C 13 32.1140 0.2 . 1 . . . . 30 MET CG . 17452 1 321 . 1 1 30 30 MET CE C 13 17.7300 0.2 . 1 . . . . 30 MET CE . 17452 1 322 . 1 1 30 30 MET N N 15 119.1120 0.2 . 1 . . . . 30 MET N . 17452 1 323 . 1 1 31 31 SER H H 1 8.3609 0.02 . 1 . . . . 31 SER HN . 17452 1 324 . 1 1 31 31 SER HA H 1 4.2172 0.02 . 1 . . . . 31 SER HA . 17452 1 325 . 1 1 31 31 SER HB2 H 1 3.8818 0.02 . 2 . . . . 31 SER HB2 . 17452 1 326 . 1 1 31 31 SER CA C 13 61.7206 0.2 . 1 . . . . 31 SER CA . 17452 1 327 . 1 1 31 31 SER CB C 13 62.4307 0.2 . 1 . . . . 31 SER CB . 17452 1 328 . 1 1 31 31 SER N N 15 113.2205 0.2 . 1 . . . . 31 SER N . 17452 1 329 . 1 1 32 32 THR H H 1 8.4272 0.02 . 1 . . . . 32 THR HN . 17452 1 330 . 1 1 32 32 THR HA H 1 3.9787 0.02 . 1 . . . . 32 THR HA . 17452 1 331 . 1 1 32 32 THR HB H 1 4.1505 0.02 . 1 . . . . 32 THR HB . 17452 1 332 . 1 1 32 32 THR HG21 H 1 1.1367 0.02 . 1 . . . . 32 THR HG21 . 17452 1 333 . 1 1 32 32 THR HG22 H 1 1.1367 0.02 . 1 . . . . 32 THR HG21 . 17452 1 334 . 1 1 32 32 THR HG23 H 1 1.1367 0.02 . 1 . . . . 32 THR HG21 . 17452 1 335 . 1 1 32 32 THR CA C 13 67.1160 0.2 . 1 . . . . 32 THR CA . 17452 1 336 . 1 1 32 32 THR CB C 13 67.3370 0.2 . 1 . . . . 32 THR CB . 17452 1 337 . 1 1 32 32 THR CG2 C 13 20.9417 0.2 . 1 . . . . 32 THR CG2 . 17452 1 338 . 1 1 32 32 THR N N 15 120.7583 0.2 . 1 . . . . 32 THR N . 17452 1 339 . 1 1 33 33 ARG H H 1 8.9201 0.02 . 1 . . . . 33 ARG HN . 17452 1 340 . 1 1 33 33 ARG HA H 1 3.8500 0.02 . 1 . . . . 33 ARG HA . 17452 1 341 . 1 1 33 33 ARG HB2 H 1 2.5700 0.02 . 2 . . . . 33 ARG HB1 . 17452 1 342 . 1 1 33 33 ARG HB3 H 1 2.4500 0.02 . 2 . . . . 33 ARG HB2 . 17452 1 343 . 1 1 33 33 ARG HG2 H 1 2.1000 0.02 . 2 . . . . 33 ARG HG2 . 17452 1 344 . 1 1 33 33 ARG HE H 1 9.4100 0.02 . 1 . . . . 33 ARG HE . 17452 1 345 . 1 1 33 33 ARG CA C 13 61.2260 0.2 . 1 . . . . 33 ARG CA . 17452 1 346 . 1 1 33 33 ARG CB C 13 32.1582 0.2 . 1 . . . . 33 ARG CB . 17452 1 347 . 1 1 33 33 ARG CG C 13 29.7000 0.2 . 1 . . . . 33 ARG CG . 17452 1 348 . 1 1 33 33 ARG N N 15 120.8075 0.2 . 1 . . . . 33 ARG N . 17452 1 349 . 1 1 33 33 ARG NE N 15 80.7380 0.2 . 1 . . . . 33 ARG NE . 17452 1 350 . 1 1 34 34 GLU H H 1 8.5566 0.02 . 1 . . . . 34 GLU HN . 17452 1 351 . 1 1 34 34 GLU HA H 1 3.9679 0.02 . 1 . . . . 34 GLU HA . 17452 1 352 . 1 1 34 34 GLU HB2 H 1 2.0239 0.02 . 2 . . . . 34 GLU HB1 . 17452 1 353 . 1 1 34 34 GLU HB3 H 1 2.3024 0.02 . 2 . . . . 34 GLU HB2 . 17452 1 354 . 1 1 34 34 GLU HG2 H 1 2.5438 0.02 . 2 . . . . 34 GLU HG1 . 17452 1 355 . 1 1 34 34 GLU HG3 H 1 2.2051 0.02 . 2 . . . . 34 GLU HG2 . 17452 1 356 . 1 1 34 34 GLU CA C 13 59.9422 0.2 . 1 . . . . 34 GLU CA . 17452 1 357 . 1 1 34 34 GLU CB C 13 29.3783 0.2 . 1 . . . . 34 GLU CB . 17452 1 358 . 1 1 34 34 GLU CG C 13 36.6855 0.2 . 1 . . . . 34 GLU CG . 17452 1 359 . 1 1 34 34 GLU N N 15 118.5868 0.2 . 1 . . . . 34 GLU N . 17452 1 360 . 1 1 35 35 GLU H H 1 7.6560 0.02 . 1 . . . . 35 GLU HN . 17452 1 361 . 1 1 35 35 GLU HA H 1 3.9641 0.02 . 1 . . . . 35 GLU HA . 17452 1 362 . 1 1 35 35 GLU HB2 H 1 2.1587 0.02 . 2 . . . . 35 GLU HB1 . 17452 1 363 . 1 1 35 35 GLU HB3 H 1 1.9889 0.02 . 2 . . . . 35 GLU HB2 . 17452 1 364 . 1 1 35 35 GLU HG2 H 1 2.0100 0.02 . 2 . . . . 35 GLU HG1 . 17452 1 365 . 1 1 35 35 GLU HG3 H 1 2.3000 0.02 . 2 . . . . 35 GLU HG2 . 17452 1 366 . 1 1 35 35 GLU CA C 13 59.8000 0.2 . 1 . . . . 35 GLU CA . 17452 1 367 . 1 1 35 35 GLU CB C 13 29.4100 0.2 . 1 . . . . 35 GLU CB . 17452 1 368 . 1 1 35 35 GLU CG C 13 36.4000 0.2 . 1 . . . . 35 GLU CG . 17452 1 369 . 1 1 35 35 GLU N N 15 121.1987 0.2 . 1 . . . . 35 GLU N . 17452 1 370 . 1 1 36 36 ILE H H 1 8.4400 0.02 . 1 . . . . 36 ILE HN . 17452 1 371 . 1 1 36 36 ILE HA H 1 3.6000 0.02 . 1 . . . . 36 ILE HA . 17452 1 372 . 1 1 36 36 ILE HB H 1 1.8700 0.02 . 1 . . . . 36 ILE HB . 17452 1 373 . 1 1 36 36 ILE HG12 H 1 1.1500 0.02 . 2 . . . . 36 ILE HG11 . 17452 1 374 . 1 1 36 36 ILE HG13 H 1 1.8900 0.02 . 2 . . . . 36 ILE HG12 . 17452 1 375 . 1 1 36 36 ILE HG21 H 1 0.9300 0.02 . 1 . . . . 36 ILE HG21 . 17452 1 376 . 1 1 36 36 ILE HG22 H 1 0.9300 0.02 . 1 . . . . 36 ILE HG21 . 17452 1 377 . 1 1 36 36 ILE HG23 H 1 0.9300 0.02 . 1 . . . . 36 ILE HG21 . 17452 1 378 . 1 1 36 36 ILE HD11 H 1 0.8290 0.02 . 1 . . . . 36 ILE HD11 . 17452 1 379 . 1 1 36 36 ILE HD12 H 1 0.8290 0.02 . 1 . . . . 36 ILE HD11 . 17452 1 380 . 1 1 36 36 ILE HD13 H 1 0.8290 0.02 . 1 . . . . 36 ILE HD11 . 17452 1 381 . 1 1 36 36 ILE CA C 13 64.7300 0.2 . 1 . . . . 36 ILE CA . 17452 1 382 . 1 1 36 36 ILE CB C 13 38.6200 0.2 . 1 . . . . 36 ILE CB . 17452 1 383 . 1 1 36 36 ILE CG1 C 13 28.4300 0.2 . 1 . . . . 36 ILE CG1 . 17452 1 384 . 1 1 36 36 ILE CG2 C 13 18.4400 0.2 . 1 . . . . 36 ILE CG2 . 17452 1 385 . 1 1 36 36 ILE CD1 C 13 14.9430 0.2 . 1 . . . . 36 ILE CD1 . 17452 1 386 . 1 1 36 36 ILE N N 15 119.7300 0.2 . 1 . . . . 36 ILE N . 17452 1 387 . 1 1 37 37 ALA H H 1 8.5222 0.02 . 1 . . . . 37 ALA HN . 17452 1 388 . 1 1 37 37 ALA HA H 1 3.6500 0.02 . 1 . . . . 37 ALA HA . 17452 1 389 . 1 1 37 37 ALA HB1 H 1 1.3470 0.02 . 1 . . . . 37 ALA HB1 . 17452 1 390 . 1 1 37 37 ALA HB2 H 1 1.3470 0.02 . 1 . . . . 37 ALA HB1 . 17452 1 391 . 1 1 37 37 ALA HB3 H 1 1.3470 0.02 . 1 . . . . 37 ALA HB1 . 17452 1 392 . 1 1 37 37 ALA CA C 13 55.7391 0.2 . 1 . . . . 37 ALA CA . 17452 1 393 . 1 1 37 37 ALA CB C 13 16.9882 0.2 . 1 . . . . 37 ALA CB . 17452 1 394 . 1 1 37 37 ALA N N 15 124.1469 0.2 . 1 . . . . 37 ALA N . 17452 1 395 . 1 1 38 38 VAL H H 1 7.7896 0.02 . 1 . . . . 38 VAL HN . 17452 1 396 . 1 1 38 38 VAL HA H 1 3.7895 0.02 . 1 . . . . 38 VAL HA . 17452 1 397 . 1 1 38 38 VAL HB H 1 2.2271 0.02 . 1 . . . . 38 VAL HB . 17452 1 398 . 1 1 38 38 VAL HG11 H 1 1.1347 0.02 . 2 . . . . 38 VAL HG11 . 17452 1 399 . 1 1 38 38 VAL HG12 H 1 1.1347 0.02 . 2 . . . . 38 VAL HG11 . 17452 1 400 . 1 1 38 38 VAL HG13 H 1 1.1347 0.02 . 2 . . . . 38 VAL HG11 . 17452 1 401 . 1 1 38 38 VAL HG21 H 1 0.9436 0.02 . 2 . . . . 38 VAL HG21 . 17452 1 402 . 1 1 38 38 VAL HG22 H 1 0.9436 0.02 . 2 . . . . 38 VAL HG21 . 17452 1 403 . 1 1 38 38 VAL HG23 H 1 0.9436 0.02 . 2 . . . . 38 VAL HG21 . 17452 1 404 . 1 1 38 38 VAL CA C 13 66.5691 0.2 . 1 . . . . 38 VAL CA . 17452 1 405 . 1 1 38 38 VAL CB C 13 31.5954 0.2 . 1 . . . . 38 VAL CB . 17452 1 406 . 1 1 38 38 VAL CG1 C 13 22.8552 0.2 . 2 . . . . 38 VAL CG1 . 17452 1 407 . 1 1 38 38 VAL CG2 C 13 21.1930 0.2 . 2 . . . . 38 VAL CG2 . 17452 1 408 . 1 1 38 38 VAL N N 15 118.3859 0.2 . 1 . . . . 38 VAL N . 17452 1 409 . 1 1 39 39 TRP H H 1 8.1076 0.02 . 1 . . . . 39 TRP HN . 17452 1 410 . 1 1 39 39 TRP HA H 1 4.6087 0.02 . 1 . . . . 39 TRP HA . 17452 1 411 . 1 1 39 39 TRP HB2 H 1 3.3890 0.02 . 2 . . . . 39 TRP HB1 . 17452 1 412 . 1 1 39 39 TRP HB3 H 1 3.4688 0.02 . 2 . . . . 39 TRP HB2 . 17452 1 413 . 1 1 39 39 TRP HD1 H 1 7.1258 0.02 . 1 . . . . 39 TRP HD1 . 17452 1 414 . 1 1 39 39 TRP HE1 H 1 10.2004 0.02 . 1 . . . . 39 TRP HE1 . 17452 1 415 . 1 1 39 39 TRP HE3 H 1 7.5600 0.02 . 1 . . . . 39 TRP HE3 . 17452 1 416 . 1 1 39 39 TRP HZ2 H 1 7.4443 0.02 . 1 . . . . 39 TRP HZ2 . 17452 1 417 . 1 1 39 39 TRP HZ3 H 1 7.1069 0.02 . 1 . . . . 39 TRP HZ3 . 17452 1 418 . 1 1 39 39 TRP HH2 H 1 7.1824 0.02 . 1 . . . . 39 TRP HH2 . 17452 1 419 . 1 1 39 39 TRP CA C 13 59.1122 0.2 . 1 . . . . 39 TRP CA . 17452 1 420 . 1 1 39 39 TRP CB C 13 29.9268 0.2 . 1 . . . . 39 TRP CB . 17452 1 421 . 1 1 39 39 TRP CD1 C 13 126.3718 0.2 . 1 . . . . 39 TRP CD1 . 17452 1 422 . 1 1 39 39 TRP CE3 C 13 120.7339 0.2 . 1 . . . . 39 TRP CE3 . 17452 1 423 . 1 1 39 39 TRP CZ2 C 13 114.5909 0.2 . 1 . . . . 39 TRP CZ2 . 17452 1 424 . 1 1 39 39 TRP CZ3 C 13 121.9522 0.2 . 1 . . . . 39 TRP CZ3 . 17452 1 425 . 1 1 39 39 TRP CH2 C 13 124.6204 0.2 . 1 . . . . 39 TRP CH2 . 17452 1 426 . 1 1 39 39 TRP N N 15 120.2171 0.2 . 1 . . . . 39 TRP N . 17452 1 427 . 1 1 39 39 TRP NE1 N 15 128.8106 0.2 . 1 . . . . 39 TRP NE1 . 17452 1 428 . 1 1 40 40 THR H H 1 7.9821 0.02 . 1 . . . . 40 THR HN . 17452 1 429 . 1 1 40 40 THR HA H 1 4.3594 0.02 . 1 . . . . 40 THR HA . 17452 1 430 . 1 1 40 40 THR HB H 1 4.2552 0.02 . 1 . . . . 40 THR HB . 17452 1 431 . 1 1 40 40 THR HG21 H 1 1.1997 0.02 . 1 . . . . 40 THR HG21 . 17452 1 432 . 1 1 40 40 THR HG22 H 1 1.1997 0.02 . 1 . . . . 40 THR HG21 . 17452 1 433 . 1 1 40 40 THR HG23 H 1 1.1997 0.02 . 1 . . . . 40 THR HG21 . 17452 1 434 . 1 1 40 40 THR CA C 13 61.6984 0.2 . 1 . . . . 40 THR CA . 17452 1 435 . 1 1 40 40 THR CB C 13 71.0704 0.2 . 1 . . . . 40 THR CB . 17452 1 436 . 1 1 40 40 THR CG2 C 13 22.4589 0.2 . 1 . . . . 40 THR CG2 . 17452 1 437 . 1 1 40 40 THR N N 15 104.6757 0.2 . 1 . . . . 40 THR N . 17452 1 438 . 1 1 41 41 ASN H H 1 7.9136 0.02 . 1 . . . . 41 ASN HN . 17452 1 439 . 1 1 41 41 ASN HA H 1 4.5076 0.02 . 1 . . . . 41 ASN HA . 17452 1 440 . 1 1 41 41 ASN HB2 H 1 3.2306 0.02 . 2 . . . . 41 ASN HB1 . 17452 1 441 . 1 1 41 41 ASN HB3 H 1 2.8574 0.02 . 2 . . . . 41 ASN HB2 . 17452 1 442 . 1 1 41 41 ASN HD21 H 1 6.8615 0.02 . 2 . . . . 41 ASN HD21 . 17452 1 443 . 1 1 41 41 ASN HD22 H 1 7.5013 0.02 . 2 . . . . 41 ASN HD22 . 17452 1 444 . 1 1 41 41 ASN CA C 13 54.7858 0.2 . 1 . . . . 41 ASN CA . 17452 1 445 . 1 1 41 41 ASN CB C 13 37.3724 0.2 . 1 . . . . 41 ASN CB . 17452 1 446 . 1 1 41 41 ASN N N 15 118.9267 0.2 . 1 . . . . 41 ASN N . 17452 1 447 . 1 1 41 41 ASN ND2 N 15 112.1047 0.2 . 1 . . . . 41 ASN ND2 . 17452 1 448 . 1 1 42 42 LEU H H 1 8.6521 0.02 . 1 . . . . 42 LEU HN . 17452 1 449 . 1 1 42 42 LEU HA H 1 5.0252 0.02 . 1 . . . . 42 LEU HA . 17452 1 450 . 1 1 42 42 LEU HB2 H 1 1.4596 0.02 . 2 . . . . 42 LEU HB1 . 17452 1 451 . 1 1 42 42 LEU HB3 H 1 1.6793 0.02 . 2 . . . . 42 LEU HB2 . 17452 1 452 . 1 1 42 42 LEU HG H 1 1.6830 0.02 . 1 . . . . 42 LEU HG . 17452 1 453 . 1 1 42 42 LEU HD11 H 1 0.8930 0.02 . 2 . . . . 42 LEU HD11 . 17452 1 454 . 1 1 42 42 LEU HD12 H 1 0.8930 0.02 . 2 . . . . 42 LEU HD11 . 17452 1 455 . 1 1 42 42 LEU HD13 H 1 0.8930 0.02 . 2 . . . . 42 LEU HD11 . 17452 1 456 . 1 1 42 42 LEU HD21 H 1 1.1130 0.02 . 2 . . . . 42 LEU HD21 . 17452 1 457 . 1 1 42 42 LEU HD22 H 1 1.1130 0.02 . 2 . . . . 42 LEU HD21 . 17452 1 458 . 1 1 42 42 LEU HD23 H 1 1.1130 0.02 . 2 . . . . 42 LEU HD21 . 17452 1 459 . 1 1 42 42 LEU CA C 13 53.0207 0.2 . 1 . . . . 42 LEU CA . 17452 1 460 . 1 1 42 42 LEU CB C 13 46.9927 0.2 . 1 . . . . 42 LEU CB . 17452 1 461 . 1 1 42 42 LEU CG C 13 27.0300 0.2 . 1 . . . . 42 LEU CG . 17452 1 462 . 1 1 42 42 LEU CD1 C 13 26.0070 0.2 . 2 . . . . 42 LEU CD1 . 17452 1 463 . 1 1 42 42 LEU CD2 C 13 23.9090 0.2 . 2 . . . . 42 LEU CD2 . 17452 1 464 . 1 1 42 42 LEU N N 15 119.9961 0.2 . 1 . . . . 42 LEU N . 17452 1 465 . 1 1 43 43 THR H H 1 7.0648 0.02 . 1 . . . . 43 THR HN . 17452 1 466 . 1 1 43 43 THR HA H 1 4.6949 0.02 . 1 . . . . 43 THR HA . 17452 1 467 . 1 1 43 43 THR HB H 1 4.7112 0.02 . 1 . . . . 43 THR HB . 17452 1 468 . 1 1 43 43 THR HG21 H 1 1.3336 0.02 . 1 . . . . 43 THR HG21 . 17452 1 469 . 1 1 43 43 THR HG22 H 1 1.3336 0.02 . 1 . . . . 43 THR HG21 . 17452 1 470 . 1 1 43 43 THR HG23 H 1 1.3336 0.02 . 1 . . . . 43 THR HG21 . 17452 1 471 . 1 1 43 43 THR CA C 13 59.3912 0.2 . 1 . . . . 43 THR CA . 17452 1 472 . 1 1 43 43 THR CB C 13 71.5571 0.2 . 1 . . . . 43 THR CB . 17452 1 473 . 1 1 43 43 THR CG2 C 13 22.2956 0.2 . 1 . . . . 43 THR CG2 . 17452 1 474 . 1 1 43 43 THR N N 15 106.5212 0.2 . 1 . . . . 43 THR N . 17452 1 475 . 1 1 44 44 GLU H H 1 9.4649 0.02 . 1 . . . . 44 GLU HN . 17452 1 476 . 1 1 44 44 GLU HA H 1 3.6062 0.02 . 1 . . . . 44 GLU HA . 17452 1 477 . 1 1 44 44 GLU HB2 H 1 1.9500 0.02 . 2 . . . . 44 GLU HB1 . 17452 1 478 . 1 1 44 44 GLU HB3 H 1 2.3340 0.02 . 2 . . . . 44 GLU HB2 . 17452 1 479 . 1 1 44 44 GLU HG2 H 1 2.6640 0.02 . 2 . . . . 44 GLU HG1 . 17452 1 480 . 1 1 44 44 GLU HG3 H 1 2.1180 0.02 . 2 . . . . 44 GLU HG2 . 17452 1 481 . 1 1 44 44 GLU CA C 13 61.5531 0.2 . 1 . . . . 44 GLU CA . 17452 1 482 . 1 1 44 44 GLU CB C 13 28.4470 0.2 . 1 . . . . 44 GLU CB . 17452 1 483 . 1 1 44 44 GLU CG C 13 37.4120 0.2 . 1 . . . . 44 GLU CG . 17452 1 484 . 1 1 44 44 GLU N N 15 124.0186 0.2 . 1 . . . . 44 GLU N . 17452 1 485 . 1 1 45 45 ALA H H 1 8.4300 0.02 . 1 . . . . 45 ALA HN . 17452 1 486 . 1 1 45 45 ALA HA H 1 3.9948 0.02 . 1 . . . . 45 ALA HA . 17452 1 487 . 1 1 45 45 ALA HB1 H 1 1.4730 0.02 . 1 . . . . 45 ALA HB1 . 17452 1 488 . 1 1 45 45 ALA HB2 H 1 1.4730 0.02 . 1 . . . . 45 ALA HB1 . 17452 1 489 . 1 1 45 45 ALA HB3 H 1 1.4730 0.02 . 1 . . . . 45 ALA HB1 . 17452 1 490 . 1 1 45 45 ALA CA C 13 55.6450 0.2 . 1 . . . . 45 ALA CA . 17452 1 491 . 1 1 45 45 ALA CB C 13 18.6390 0.2 . 1 . . . . 45 ALA CB . 17452 1 492 . 1 1 45 45 ALA N N 15 119.6470 0.2 . 1 . . . . 45 ALA N . 17452 1 493 . 1 1 46 46 ARG H H 1 7.6318 0.02 . 1 . . . . 46 ARG HN . 17452 1 494 . 1 1 46 46 ARG HA H 1 4.3088 0.02 . 1 . . . . 46 ARG HA . 17452 1 495 . 1 1 46 46 ARG HB2 H 1 2.1410 0.02 . 2 . . . . 46 ARG HB1 . 17452 1 496 . 1 1 46 46 ARG HB3 H 1 2.2896 0.02 . 2 . . . . 46 ARG HB2 . 17452 1 497 . 1 1 46 46 ARG HG2 H 1 1.9681 0.02 . 2 . . . . 46 ARG HG1 . 17452 1 498 . 1 1 46 46 ARG HG3 H 1 2.1313 0.02 . 2 . . . . 46 ARG HG2 . 17452 1 499 . 1 1 46 46 ARG HD2 H 1 3.3840 0.02 . 2 . . . . 46 ARG HD1 . 17452 1 500 . 1 1 46 46 ARG HD3 H 1 3.4420 0.02 . 2 . . . . 46 ARG HD2 . 17452 1 501 . 1 1 46 46 ARG HE H 1 7.4230 0.02 . 1 . . . . 46 ARG HE . 17452 1 502 . 1 1 46 46 ARG CA C 13 59.0800 0.2 . 1 . . . . 46 ARG CA . 17452 1 503 . 1 1 46 46 ARG CB C 13 31.7498 0.2 . 1 . . . . 46 ARG CB . 17452 1 504 . 1 1 46 46 ARG CG C 13 27.9324 0.2 . 1 . . . . 46 ARG CG . 17452 1 505 . 1 1 46 46 ARG CD C 13 43.4830 0.2 . 1 . . . . 46 ARG CD . 17452 1 506 . 1 1 46 46 ARG N N 15 116.7254 0.2 . 1 . . . . 46 ARG N . 17452 1 507 . 1 1 46 46 ARG NE N 15 85.7160 0.2 . 1 . . . . 46 ARG NE . 17452 1 508 . 1 1 47 47 VAL H H 1 7.9702 0.02 . 1 . . . . 47 VAL HN . 17452 1 509 . 1 1 47 47 VAL HA H 1 3.7590 0.02 . 1 . . . . 47 VAL HA . 17452 1 510 . 1 1 47 47 VAL HB H 1 2.4301 0.02 . 1 . . . . 47 VAL HB . 17452 1 511 . 1 1 47 47 VAL HG11 H 1 1.0353 0.02 . 2 . . . . 47 VAL HG11 . 17452 1 512 . 1 1 47 47 VAL HG12 H 1 1.0353 0.02 . 2 . . . . 47 VAL HG11 . 17452 1 513 . 1 1 47 47 VAL HG13 H 1 1.0353 0.02 . 2 . . . . 47 VAL HG11 . 17452 1 514 . 1 1 47 47 VAL HG21 H 1 1.1566 0.02 . 2 . . . . 47 VAL HG21 . 17452 1 515 . 1 1 47 47 VAL HG22 H 1 1.1566 0.02 . 2 . . . . 47 VAL HG21 . 17452 1 516 . 1 1 47 47 VAL HG23 H 1 1.1566 0.02 . 2 . . . . 47 VAL HG21 . 17452 1 517 . 1 1 47 47 VAL CA C 13 67.2482 0.2 . 1 . . . . 47 VAL CA . 17452 1 518 . 1 1 47 47 VAL CB C 13 32.6212 0.2 . 1 . . . . 47 VAL CB . 17452 1 519 . 1 1 47 47 VAL CG1 C 13 23.3383 0.2 . 2 . . . . 47 VAL CG1 . 17452 1 520 . 1 1 47 47 VAL CG2 C 13 22.1831 0.2 . 2 . . . . 47 VAL CG2 . 17452 1 521 . 1 1 47 47 VAL N N 15 119.6923 0.2 . 1 . . . . 47 VAL N . 17452 1 522 . 1 1 48 48 ARG H H 1 9.4101 0.02 . 1 . . . . 48 ARG HN . 17452 1 523 . 1 1 48 48 ARG HA H 1 3.8932 0.02 . 1 . . . . 48 ARG HA . 17452 1 524 . 1 1 48 48 ARG HB2 H 1 2.1277 0.02 . 2 . . . . 48 ARG HB1 . 17452 1 525 . 1 1 48 48 ARG HB3 H 1 2.2464 0.02 . 2 . . . . 48 ARG HB2 . 17452 1 526 . 1 1 48 48 ARG HG2 H 1 1.5485 0.02 . 2 . . . . 48 ARG HG1 . 17452 1 527 . 1 1 48 48 ARG HG3 H 1 1.7401 0.02 . 2 . . . . 48 ARG HG2 . 17452 1 528 . 1 1 48 48 ARG HD2 H 1 3.3503 0.02 . 2 . . . . 48 ARG HD1 . 17452 1 529 . 1 1 48 48 ARG HD3 H 1 3.4349 0.02 . 2 . . . . 48 ARG HD2 . 17452 1 530 . 1 1 48 48 ARG HE H 1 8.2800 0.02 . 1 . . . . 48 ARG HE . 17452 1 531 . 1 1 48 48 ARG CA C 13 60.7627 0.2 . 1 . . . . 48 ARG CA . 17452 1 532 . 1 1 48 48 ARG CB C 13 30.5244 0.2 . 1 . . . . 48 ARG CB . 17452 1 533 . 1 1 48 48 ARG CG C 13 25.9730 0.2 . 1 . . . . 48 ARG CG . 17452 1 534 . 1 1 48 48 ARG CD C 13 43.4115 0.2 . 1 . . . . 48 ARG CD . 17452 1 535 . 1 1 48 48 ARG N N 15 121.6223 0.2 . 1 . . . . 48 ARG N . 17452 1 536 . 1 1 48 48 ARG NE N 15 82.4360 0.2 . 1 . . . . 48 ARG NE . 17452 1 537 . 1 1 49 49 VAL H H 1 8.1906 0.02 . 1 . . . . 49 VAL HN . 17452 1 538 . 1 1 49 49 VAL HA H 1 3.6120 0.02 . 1 . . . . 49 VAL HA . 17452 1 539 . 1 1 49 49 VAL HG11 H 1 1.2063 0.02 . 2 . . . . 49 VAL HG11 . 17452 1 540 . 1 1 49 49 VAL HG12 H 1 1.2063 0.02 . 2 . . . . 49 VAL HG11 . 17452 1 541 . 1 1 49 49 VAL HG13 H 1 1.2063 0.02 . 2 . . . . 49 VAL HG11 . 17452 1 542 . 1 1 49 49 VAL HG21 H 1 1.1961 0.02 . 2 . . . . 49 VAL HG21 . 17452 1 543 . 1 1 49 49 VAL HG22 H 1 1.1961 0.02 . 2 . . . . 49 VAL HG21 . 17452 1 544 . 1 1 49 49 VAL HG23 H 1 1.1961 0.02 . 2 . . . . 49 VAL HG21 . 17452 1 545 . 1 1 49 49 VAL CA C 13 67.0733 0.2 . 1 . . . . 49 VAL CA . 17452 1 546 . 1 1 49 49 VAL CB C 13 33.7247 0.2 . 1 . . . . 49 VAL CB . 17452 1 547 . 1 1 49 49 VAL CG1 C 13 24.3158 0.2 . 2 . . . . 49 VAL CG1 . 17452 1 548 . 1 1 49 49 VAL CG2 C 13 22.5507 0.2 . 2 . . . . 49 VAL CG2 . 17452 1 549 . 1 1 49 49 VAL N N 15 121.0892 0.2 . 1 . . . . 49 VAL N . 17452 1 550 . 1 1 50 50 TRP H H 1 8.4268 0.02 . 1 . . . . 50 TRP HN . 17452 1 551 . 1 1 50 50 TRP HA H 1 4.8686 0.02 . 1 . . . . 50 TRP HA . 17452 1 552 . 1 1 50 50 TRP HB2 H 1 3.2669 0.02 . 2 . . . . 50 TRP HB1 . 17452 1 553 . 1 1 50 50 TRP HB3 H 1 3.4646 0.02 . 2 . . . . 50 TRP HB2 . 17452 1 554 . 1 1 50 50 TRP HD1 H 1 7.0583 0.02 . 1 . . . . 50 TRP HD1 . 17452 1 555 . 1 1 50 50 TRP HE1 H 1 9.3585 0.02 . 1 . . . . 50 TRP HE1 . 17452 1 556 . 1 1 50 50 TRP HZ2 H 1 7.1442 0.02 . 1 . . . . 50 TRP HZ2 . 17452 1 557 . 1 1 50 50 TRP HZ3 H 1 5.5700 0.02 . 1 . . . . 50 TRP HZ3 . 17452 1 558 . 1 1 50 50 TRP HH2 H 1 6.4169 0.02 . 1 . . . . 50 TRP HH2 . 17452 1 559 . 1 1 50 50 TRP CA C 13 62.6058 0.2 . 1 . . . . 50 TRP CA . 17452 1 560 . 1 1 50 50 TRP CB C 13 28.1982 0.2 . 1 . . . . 50 TRP CB . 17452 1 561 . 1 1 50 50 TRP CD1 C 13 128.7300 0.2 . 1 . . . . 50 TRP CD1 . 17452 1 562 . 1 1 50 50 TRP CZ2 C 13 113.7400 0.2 . 1 . . . . 50 TRP CZ2 . 17452 1 563 . 1 1 50 50 TRP CZ3 C 13 120.6000 0.2 . 1 . . . . 50 TRP CZ3 . 17452 1 564 . 1 1 50 50 TRP CH2 C 13 123.0200 0.2 . 1 . . . . 50 TRP CH2 . 17452 1 565 . 1 1 50 50 TRP N N 15 122.4889 0.2 . 1 . . . . 50 TRP N . 17452 1 566 . 1 1 50 50 TRP NE1 N 15 129.0350 0.2 . 1 . . . . 50 TRP NE1 . 17452 1 567 . 1 1 51 51 PHE H H 1 9.1071 0.02 . 1 . . . . 51 PHE HN . 17452 1 568 . 1 1 51 51 PHE HA H 1 3.7077 0.02 . 1 . . . . 51 PHE HA . 17452 1 569 . 1 1 51 51 PHE HB2 H 1 3.2761 0.02 . 2 . . . . 51 PHE HB1 . 17452 1 570 . 1 1 51 51 PHE HB3 H 1 3.3023 0.02 . 2 . . . . 51 PHE HB2 . 17452 1 571 . 1 1 51 51 PHE HD1 H 1 7.8242 0.02 . 3 . . . . 51 PHE HD1 . 17452 1 572 . 1 1 51 51 PHE HD2 H 1 7.8242 0.02 . 3 . . . . 51 PHE HD2 . 17452 1 573 . 1 1 51 51 PHE HE1 H 1 7.6100 0.02 . 3 . . . . 51 PHE HE1 . 17452 1 574 . 1 1 51 51 PHE HE2 H 1 7.6100 0.02 . 3 . . . . 51 PHE HE2 . 17452 1 575 . 1 1 51 51 PHE CA C 13 63.7350 0.2 . 1 . . . . 51 PHE CA . 17452 1 576 . 1 1 51 51 PHE CB C 13 39.2254 0.2 . 1 . . . . 51 PHE CB . 17452 1 577 . 1 1 51 51 PHE CD1 C 13 131.9400 0.2 . 1 . . . . 51 PHE CD1 . 17452 1 578 . 1 1 51 51 PHE CD2 C 13 131.9400 0.2 . 1 . . . . 51 PHE CD2 . 17452 1 579 . 1 1 51 51 PHE CE1 C 13 131.9400 0.2 . 1 . . . . 51 PHE CE1 . 17452 1 580 . 1 1 51 51 PHE CE2 C 13 131.9400 0.2 . 1 . . . . 51 PHE CE2 . 17452 1 581 . 1 1 51 51 PHE N N 15 118.2171 0.2 . 1 . . . . 51 PHE N . 17452 1 582 . 1 1 52 52 LYS H H 1 7.9059 0.02 . 1 . . . . 52 LYS HN . 17452 1 583 . 1 1 52 52 LYS HA H 1 3.9700 0.02 . 1 . . . . 52 LYS HA . 17452 1 584 . 1 1 52 52 LYS HB2 H 1 2.0000 0.02 . 2 . . . . 52 LYS HB1 . 17452 1 585 . 1 1 52 52 LYS HB3 H 1 2.2000 0.02 . 2 . . . . 52 LYS HB2 . 17452 1 586 . 1 1 52 52 LYS CA C 13 60.6340 0.2 . 1 . . . . 52 LYS CA . 17452 1 587 . 1 1 52 52 LYS CB C 13 33.2040 0.2 . 1 . . . . 52 LYS CB . 17452 1 588 . 1 1 52 52 LYS N N 15 120.7705 0.2 . 1 . . . . 52 LYS N . 17452 1 589 . 1 1 53 53 ASN H H 1 8.6260 0.02 . 1 . . . . 53 ASN HN . 17452 1 590 . 1 1 53 53 ASN HA H 1 4.5206 0.02 . 1 . . . . 53 ASN HA . 17452 1 591 . 1 1 53 53 ASN HB2 H 1 2.6233 0.02 . 2 . . . . 53 ASN HB1 . 17452 1 592 . 1 1 53 53 ASN HB3 H 1 2.9438 0.02 . 2 . . . . 53 ASN HB2 . 17452 1 593 . 1 1 53 53 ASN HD21 H 1 9.1565 0.02 . 2 . . . . 53 ASN HD21 . 17452 1 594 . 1 1 53 53 ASN HD22 H 1 8.5562 0.02 . 2 . . . . 53 ASN HD22 . 17452 1 595 . 1 1 53 53 ASN CA C 13 56.1372 0.2 . 1 . . . . 53 ASN CA . 17452 1 596 . 1 1 53 53 ASN CB C 13 37.9169 0.2 . 1 . . . . 53 ASN CB . 17452 1 597 . 1 1 53 53 ASN N N 15 119.0924 0.2 . 1 . . . . 53 ASN N . 17452 1 598 . 1 1 53 53 ASN ND2 N 15 123.6229 0.2 . 1 . . . . 53 ASN ND2 . 17452 1 599 . 1 1 54 54 ARG H H 1 8.8491 0.02 . 1 . . . . 54 ARG HN . 17452 1 600 . 1 1 54 54 ARG HA H 1 3.6626 0.02 . 1 . . . . 54 ARG HA . 17452 1 601 . 1 1 54 54 ARG HB2 H 1 -0.5010 0.02 . 2 . . . . 54 ARG HB1 . 17452 1 602 . 1 1 54 54 ARG HB3 H 1 0.6420 0.02 . 2 . . . . 54 ARG HB2 . 17452 1 603 . 1 1 54 54 ARG HG2 H 1 -0.6060 0.02 . 2 . . . . 54 ARG HG1 . 17452 1 604 . 1 1 54 54 ARG HG3 H 1 -0.2460 0.02 . 2 . . . . 54 ARG HG2 . 17452 1 605 . 1 1 54 54 ARG HD2 H 1 2.4110 0.02 . 2 . . . . 54 ARG HD1 . 17452 1 606 . 1 1 54 54 ARG HD3 H 1 2.1590 0.02 . 2 . . . . 54 ARG HD2 . 17452 1 607 . 1 1 54 54 ARG HE H 1 9.8000 0.02 . 1 . . . . 54 ARG HE . 17452 1 608 . 1 1 54 54 ARG CA C 13 56.8987 0.2 . 1 . . . . 54 ARG CA . 17452 1 609 . 1 1 54 54 ARG CB C 13 27.4029 0.2 . 1 . . . . 54 ARG CB . 17452 1 610 . 1 1 54 54 ARG CG C 13 24.1820 0.2 . 1 . . . . 54 ARG CG . 17452 1 611 . 1 1 54 54 ARG CD C 13 40.5100 0.2 . 1 . . . . 54 ARG CD . 17452 1 612 . 1 1 54 54 ARG N N 15 125.3482 0.2 . 1 . . . . 54 ARG N . 17452 1 613 . 1 1 54 54 ARG NE N 15 89.9290 0.2 . 1 . . . . 54 ARG NE . 17452 1 614 . 1 1 55 55 ARG H H 1 8.6064 0.02 . 1 . . . . 55 ARG HN . 17452 1 615 . 1 1 55 55 ARG HA H 1 4.2700 0.02 . 1 . . . . 55 ARG HA . 17452 1 616 . 1 1 55 55 ARG HB2 H 1 2.2484 0.02 . 2 . . . . 55 ARG HB2 . 17452 1 617 . 1 1 55 55 ARG HG2 H 1 1.9916 0.02 . 2 . . . . 55 ARG HG2 . 17452 1 618 . 1 1 55 55 ARG HD2 H 1 2.6130 0.02 . 2 . . . . 55 ARG HD1 . 17452 1 619 . 1 1 55 55 ARG HD3 H 1 2.5800 0.02 . 2 . . . . 55 ARG HD2 . 17452 1 620 . 1 1 55 55 ARG HE H 1 7.6936 0.02 . 1 . . . . 55 ARG HE . 17452 1 621 . 1 1 55 55 ARG CA C 13 61.2868 0.2 . 1 . . . . 55 ARG CA . 17452 1 622 . 1 1 55 55 ARG CB C 13 31.6497 0.2 . 1 . . . . 55 ARG CB . 17452 1 623 . 1 1 55 55 ARG CD C 13 43.1860 0.2 . 1 . . . . 55 ARG CD . 17452 1 624 . 1 1 55 55 ARG N N 15 120.0044 0.2 . 1 . . . . 55 ARG N . 17452 1 625 . 1 1 55 55 ARG NE N 15 83.6300 0.2 . 1 . . . . 55 ARG NE . 17452 1 626 . 1 1 56 56 ALA H H 1 7.2386 0.02 . 1 . . . . 56 ALA HN . 17452 1 627 . 1 1 56 56 ALA HA H 1 4.3336 0.02 . 1 . . . . 56 ALA HA . 17452 1 628 . 1 1 56 56 ALA HB1 H 1 1.6087 0.02 . 1 . . . . 56 ALA HB1 . 17452 1 629 . 1 1 56 56 ALA HB2 H 1 1.6087 0.02 . 1 . . . . 56 ALA HB1 . 17452 1 630 . 1 1 56 56 ALA HB3 H 1 1.6087 0.02 . 1 . . . . 56 ALA HB1 . 17452 1 631 . 1 1 56 56 ALA CA C 13 55.5652 0.2 . 1 . . . . 56 ALA CA . 17452 1 632 . 1 1 56 56 ALA CB C 13 18.0663 0.2 . 1 . . . . 56 ALA CB . 17452 1 633 . 1 1 56 56 ALA N N 15 121.3726 0.2 . 1 . . . . 56 ALA N . 17452 1 634 . 1 1 57 57 LYS H H 1 7.6153 0.02 . 1 . . . . 57 LYS HN . 17452 1 635 . 1 1 57 57 LYS HA H 1 4.0564 0.02 . 1 . . . . 57 LYS HA . 17452 1 636 . 1 1 57 57 LYS HB2 H 1 1.8000 0.02 . 2 . . . . 57 LYS HB2 . 17452 1 637 . 1 1 57 57 LYS HG2 H 1 1.2390 0.02 . 2 . . . . 57 LYS HG1 . 17452 1 638 . 1 1 57 57 LYS HG3 H 1 1.4700 0.02 . 2 . . . . 57 LYS HG2 . 17452 1 639 . 1 1 57 57 LYS HD2 H 1 1.4980 0.02 . 2 . . . . 57 LYS HD1 . 17452 1 640 . 1 1 57 57 LYS HD3 H 1 1.7020 0.02 . 2 . . . . 57 LYS HD2 . 17452 1 641 . 1 1 57 57 LYS HE2 H 1 2.8440 0.02 . 2 . . . . 57 LYS HE2 . 17452 1 642 . 1 1 57 57 LYS CA C 13 59.6420 0.2 . 1 . . . . 57 LYS CA . 17452 1 643 . 1 1 57 57 LYS CB C 13 32.9784 0.2 . 1 . . . . 57 LYS CB . 17452 1 644 . 1 1 57 57 LYS CG C 13 25.0750 0.2 . 1 . . . . 57 LYS CG . 17452 1 645 . 1 1 57 57 LYS CD C 13 30.0420 0.2 . 1 . . . . 57 LYS CD . 17452 1 646 . 1 1 57 57 LYS CE C 13 41.9760 0.2 . 1 . . . . 57 LYS CE . 17452 1 647 . 1 1 57 57 LYS N N 15 120.1043 0.2 . 1 . . . . 57 LYS N . 17452 1 648 . 1 1 58 58 TRP H H 1 8.3737 0.02 . 1 . . . . 58 TRP HN . 17452 1 649 . 1 1 58 58 TRP HA H 1 4.5324 0.02 . 1 . . . . 58 TRP HA . 17452 1 650 . 1 1 58 58 TRP HB2 H 1 1.8619 0.02 . 2 . . . . 58 TRP HB1 . 17452 1 651 . 1 1 58 58 TRP HB3 H 1 2.0005 0.02 . 2 . . . . 58 TRP HB2 . 17452 1 652 . 1 1 58 58 TRP HD1 H 1 7.4718 0.02 . 1 . . . . 58 TRP HD1 . 17452 1 653 . 1 1 58 58 TRP HE1 H 1 10.3400 0.02 . 1 . . . . 58 TRP HE1 . 17452 1 654 . 1 1 58 58 TRP HE3 H 1 7.6970 0.02 . 1 . . . . 58 TRP HE3 . 17452 1 655 . 1 1 58 58 TRP HZ2 H 1 7.4621 0.02 . 1 . . . . 58 TRP HZ2 . 17452 1 656 . 1 1 58 58 TRP HZ3 H 1 7.1780 0.02 . 1 . . . . 58 TRP HZ3 . 17452 1 657 . 1 1 58 58 TRP HH2 H 1 7.2473 0.02 . 1 . . . . 58 TRP HH2 . 17452 1 658 . 1 1 58 58 TRP CA C 13 60.5769 0.2 . 1 . . . . 58 TRP CA . 17452 1 659 . 1 1 58 58 TRP CB C 13 29.4999 0.2 . 1 . . . . 58 TRP CB . 17452 1 660 . 1 1 58 58 TRP CD1 C 13 127.6051 0.2 . 1 . . . . 58 TRP CD1 . 17452 1 661 . 1 1 58 58 TRP CE3 C 13 119.7640 0.2 . 1 . . . . 58 TRP CE3 . 17452 1 662 . 1 1 58 58 TRP CZ2 C 13 114.6751 0.2 . 1 . . . . 58 TRP CZ2 . 17452 1 663 . 1 1 58 58 TRP CZ3 C 13 121.9980 0.2 . 1 . . . . 58 TRP CZ3 . 17452 1 664 . 1 1 58 58 TRP CH2 C 13 124.8600 0.2 . 1 . . . . 58 TRP CH2 . 17452 1 665 . 1 1 58 58 TRP N N 15 120.9717 0.2 . 1 . . . . 58 TRP N . 17452 1 666 . 1 1 58 58 TRP NE1 N 15 130.2945 0.2 . 1 . . . . 58 TRP NE1 . 17452 1 667 . 1 1 59 59 ARG H H 1 8.4262 0.02 . 1 . . . . 59 ARG HN . 17452 1 668 . 1 1 59 59 ARG HA H 1 3.8570 0.02 . 1 . . . . 59 ARG HA . 17452 1 669 . 1 1 59 59 ARG HB2 H 1 2.1837 0.02 . 2 . . . . 59 ARG HB1 . 17452 1 670 . 1 1 59 59 ARG HB3 H 1 1.9390 0.02 . 2 . . . . 59 ARG HB2 . 17452 1 671 . 1 1 59 59 ARG HG2 H 1 1.9988 0.02 . 2 . . . . 59 ARG HG1 . 17452 1 672 . 1 1 59 59 ARG HG3 H 1 2.1573 0.02 . 2 . . . . 59 ARG HG2 . 17452 1 673 . 1 1 59 59 ARG HD2 H 1 3.5889 0.02 . 2 . . . . 59 ARG HD1 . 17452 1 674 . 1 1 59 59 ARG HD3 H 1 3.3296 0.02 . 2 . . . . 59 ARG HD2 . 17452 1 675 . 1 1 59 59 ARG HE H 1 7.5109 0.02 . 1 . . . . 59 ARG HE . 17452 1 676 . 1 1 59 59 ARG CA C 13 59.6546 0.2 . 1 . . . . 59 ARG CA . 17452 1 677 . 1 1 59 59 ARG CB C 13 31.4543 0.2 . 1 . . . . 59 ARG CB . 17452 1 678 . 1 1 59 59 ARG CG C 13 29.3580 0.2 . 1 . . . . 59 ARG CG . 17452 1 679 . 1 1 59 59 ARG CD C 13 44.1232 0.2 . 1 . . . . 59 ARG CD . 17452 1 680 . 1 1 59 59 ARG N N 15 117.5978 0.2 . 1 . . . . 59 ARG N . 17452 1 681 . 1 1 59 59 ARG NE N 15 85.9296 0.2 . 1 . . . . 59 ARG NE . 17452 1 682 . 1 1 60 60 LYS H H 1 7.7324 0.02 . 1 . . . . 60 LYS HN . 17452 1 683 . 1 1 60 60 LYS HA H 1 4.1998 0.02 . 1 . . . . 60 LYS HA . 17452 1 684 . 1 1 60 60 LYS HB2 H 1 1.9494 0.02 . 2 . . . . 60 LYS HB2 . 17452 1 685 . 1 1 60 60 LYS HG2 H 1 1.5140 0.02 . 2 . . . . 60 LYS HG1 . 17452 1 686 . 1 1 60 60 LYS HG3 H 1 1.6190 0.02 . 2 . . . . 60 LYS HG2 . 17452 1 687 . 1 1 60 60 LYS HD2 H 1 1.7018 0.02 . 2 . . . . 60 LYS HD2 . 17452 1 688 . 1 1 60 60 LYS HE2 H 1 3.0000 0.02 . 2 . . . . 60 LYS HE2 . 17452 1 689 . 1 1 60 60 LYS CA C 13 57.9237 0.2 . 1 . . . . 60 LYS CA . 17452 1 690 . 1 1 60 60 LYS CB C 13 33.0096 0.2 . 1 . . . . 60 LYS CB . 17452 1 691 . 1 1 60 60 LYS CG C 13 25.1507 0.2 . 1 . . . . 60 LYS CG . 17452 1 692 . 1 1 60 60 LYS CD C 13 29.0572 0.2 . 1 . . . . 60 LYS CD . 17452 1 693 . 1 1 60 60 LYS CE C 13 42.1770 0.2 . 1 . . . . 60 LYS CE . 17452 1 694 . 1 1 60 60 LYS N N 15 118.0000 0.2 . 1 . . . . 60 LYS N . 17452 1 695 . 1 1 61 61 ARG H H 1 7.9857 0.02 . 1 . . . . 61 ARG HN . 17452 1 696 . 1 1 61 61 ARG HA H 1 4.3560 0.02 . 1 . . . . 61 ARG HA . 17452 1 697 . 1 1 61 61 ARG HB2 H 1 1.8243 0.02 . 2 . . . . 61 ARG HB1 . 17452 1 698 . 1 1 61 61 ARG HB3 H 1 1.8869 0.02 . 2 . . . . 61 ARG HB2 . 17452 1 699 . 1 1 61 61 ARG HG2 H 1 1.6191 0.02 . 2 . . . . 61 ARG HG1 . 17452 1 700 . 1 1 61 61 ARG HG3 H 1 1.5978 0.02 . 2 . . . . 61 ARG HG2 . 17452 1 701 . 1 1 61 61 ARG HD2 H 1 3.0442 0.02 . 2 . . . . 61 ARG HD1 . 17452 1 702 . 1 1 61 61 ARG HD3 H 1 3.1006 0.02 . 2 . . . . 61 ARG HD2 . 17452 1 703 . 1 1 61 61 ARG HE H 1 7.5200 0.02 . 1 . . . . 61 ARG HE . 17452 1 704 . 1 1 61 61 ARG CA C 13 56.3431 0.2 . 1 . . . . 61 ARG CA . 17452 1 705 . 1 1 61 61 ARG CB C 13 31.0966 0.2 . 1 . . . . 61 ARG CB . 17452 1 706 . 1 1 61 61 ARG CG C 13 27.0621 0.2 . 1 . . . . 61 ARG CG . 17452 1 707 . 1 1 61 61 ARG CD C 13 43.1649 0.2 . 1 . . . . 61 ARG CD . 17452 1 708 . 1 1 61 61 ARG N N 15 116.5801 0.2 . 1 . . . . 61 ARG N . 17452 1 709 . 1 1 61 61 ARG NE N 15 87.3300 0.2 . 1 . . . . 61 ARG NE . 17452 1 710 . 1 1 62 62 GLU H H 1 8.0888 0.02 . 1 . . . . 62 GLU HN . 17452 1 711 . 1 1 62 62 GLU HA H 1 3.9776 0.02 . 1 . . . . 62 GLU HA . 17452 1 712 . 1 1 62 62 GLU HB2 H 1 1.8061 0.02 . 2 . . . . 62 GLU HB2 . 17452 1 713 . 1 1 62 62 GLU HG2 H 1 2.0130 0.02 . 2 . . . . 62 GLU HG2 . 17452 1 714 . 1 1 62 62 GLU CA C 13 56.8002 0.2 . 1 . . . . 62 GLU CA . 17452 1 715 . 1 1 62 62 GLU CB C 13 30.1218 0.2 . 1 . . . . 62 GLU CB . 17452 1 716 . 1 1 62 62 GLU CG C 13 36.6580 0.2 . 1 . . . . 62 GLU CG . 17452 1 717 . 1 1 62 62 GLU N N 15 119.4444 0.2 . 1 . . . . 62 GLU N . 17452 1 718 . 1 1 63 63 GLU H H 1 7.8040 0.02 . 1 . . . . 63 GLU HN . 17452 1 719 . 1 1 63 63 GLU HA H 1 3.7971 0.02 . 1 . . . . 63 GLU HA . 17452 1 720 . 1 1 63 63 GLU HB2 H 1 1.7308 0.02 . 2 . . . . 63 GLU HB1 . 17452 1 721 . 1 1 63 63 GLU HB3 H 1 1.3746 0.02 . 2 . . . . 63 GLU HB2 . 17452 1 722 . 1 1 63 63 GLU HG2 H 1 2.0455 0.02 . 2 . . . . 63 GLU HG1 . 17452 1 723 . 1 1 63 63 GLU HG3 H 1 1.8481 0.02 . 2 . . . . 63 GLU HG2 . 17452 1 724 . 1 1 63 63 GLU CA C 13 57.4392 0.2 . 1 . . . . 63 GLU CA . 17452 1 725 . 1 1 63 63 GLU CB C 13 30.0492 0.2 . 1 . . . . 63 GLU CB . 17452 1 726 . 1 1 63 63 GLU CG C 13 36.4078 0.2 . 1 . . . . 63 GLU CG . 17452 1 727 . 1 1 63 63 GLU N N 15 120.4179 0.2 . 1 . . . . 63 GLU N . 17452 1 728 . 1 1 64 64 PHE H H 1 7.7377 0.02 . 1 . . . . 64 PHE HN . 17452 1 729 . 1 1 64 64 PHE HA H 1 4.5699 0.02 . 1 . . . . 64 PHE HA . 17452 1 730 . 1 1 64 64 PHE HB2 H 1 3.0000 0.02 . 2 . . . . 64 PHE HB1 . 17452 1 731 . 1 1 64 64 PHE HB3 H 1 3.0213 0.02 . 2 . . . . 64 PHE HB2 . 17452 1 732 . 1 1 64 64 PHE HD1 H 1 7.0916 0.02 . 3 . . . . 64 PHE HD1 . 17452 1 733 . 1 1 64 64 PHE HD2 H 1 7.0916 0.02 . 3 . . . . 64 PHE HD2 . 17452 1 734 . 1 1 64 64 PHE HE1 H 1 7.3200 0.02 . 3 . . . . 64 PHE HE1 . 17452 1 735 . 1 1 64 64 PHE HE2 H 1 7.3200 0.02 . 3 . . . . 64 PHE HE2 . 17452 1 736 . 1 1 64 64 PHE CA C 13 56.9740 0.2 . 1 . . . . 64 PHE CA . 17452 1 737 . 1 1 64 64 PHE CB C 13 39.2344 0.2 . 1 . . . . 64 PHE CB . 17452 1 738 . 1 1 64 64 PHE CD1 C 13 131.6831 0.2 . 1 . . . . 64 PHE CD1 . 17452 1 739 . 1 1 64 64 PHE CD2 C 13 131.6831 0.2 . 1 . . . . 64 PHE CD2 . 17452 1 740 . 1 1 64 64 PHE CE1 C 13 131.6826 0.2 . 1 . . . . 64 PHE CE1 . 17452 1 741 . 1 1 64 64 PHE CE2 C 13 131.6826 0.2 . 1 . . . . 64 PHE CE2 . 17452 1 742 . 1 1 64 64 PHE N N 15 118.6904 0.2 . 1 . . . . 64 PHE N . 17452 1 743 . 1 1 65 65 ILE H H 1 7.8030 0.02 . 1 . . . . 65 ILE HN . 17452 1 744 . 1 1 65 65 ILE HA H 1 4.1084 0.02 . 1 . . . . 65 ILE HA . 17452 1 745 . 1 1 65 65 ILE HB H 1 1.7726 0.02 . 1 . . . . 65 ILE HB . 17452 1 746 . 1 1 65 65 ILE HG12 H 1 1.0859 0.02 . 2 . . . . 65 ILE HG11 . 17452 1 747 . 1 1 65 65 ILE HG13 H 1 1.3768 0.02 . 2 . . . . 65 ILE HG12 . 17452 1 748 . 1 1 65 65 ILE HG21 H 1 0.8220 0.02 . 1 . . . . 65 ILE HG21 . 17452 1 749 . 1 1 65 65 ILE HG22 H 1 0.8220 0.02 . 1 . . . . 65 ILE HG21 . 17452 1 750 . 1 1 65 65 ILE HG23 H 1 0.8220 0.02 . 1 . . . . 65 ILE HG21 . 17452 1 751 . 1 1 65 65 ILE HD11 H 1 0.8101 0.02 . 1 . . . . 65 ILE HD11 . 17452 1 752 . 1 1 65 65 ILE HD12 H 1 0.8101 0.02 . 1 . . . . 65 ILE HD11 . 17452 1 753 . 1 1 65 65 ILE HD13 H 1 0.8101 0.02 . 1 . . . . 65 ILE HD11 . 17452 1 754 . 1 1 65 65 ILE CA C 13 60.9411 0.2 . 1 . . . . 65 ILE CA . 17452 1 755 . 1 1 65 65 ILE CB C 13 38.5288 0.2 . 1 . . . . 65 ILE CB . 17452 1 756 . 1 1 65 65 ILE CG1 C 13 27.3232 0.2 . 1 . . . . 65 ILE CG1 . 17452 1 757 . 1 1 65 65 ILE CG2 C 13 17.3433 0.2 . 1 . . . . 65 ILE CG2 . 17452 1 758 . 1 1 65 65 ILE CD1 C 13 12.6280 0.2 . 1 . . . . 65 ILE CD1 . 17452 1 759 . 1 1 65 65 ILE N N 15 123.6899 0.2 . 1 . . . . 65 ILE N . 17452 1 760 . 1 1 66 66 VAL H H 1 8.2930 0.02 . 1 . . . . 66 VAL HN . 17452 1 761 . 1 1 66 66 VAL HA H 1 4.1748 0.02 . 1 . . . . 66 VAL HA . 17452 1 762 . 1 1 66 66 VAL HB H 1 2.0722 0.02 . 1 . . . . 66 VAL HB . 17452 1 763 . 1 1 66 66 VAL HG21 H 1 0.9694 0.02 . 2 . . . . 66 VAL HG21 . 17452 1 764 . 1 1 66 66 VAL HG22 H 1 0.9694 0.02 . 2 . . . . 66 VAL HG21 . 17452 1 765 . 1 1 66 66 VAL HG23 H 1 0.9694 0.02 . 2 . . . . 66 VAL HG21 . 17452 1 766 . 1 1 66 66 VAL CA C 13 62.2877 0.2 . 1 . . . . 66 VAL CA . 17452 1 767 . 1 1 66 66 VAL CB C 13 32.8445 0.2 . 1 . . . . 66 VAL CB . 17452 1 768 . 1 1 66 66 VAL CG2 C 13 21.0486 0.2 . 2 . . . . 66 VAL CG2 . 17452 1 769 . 1 1 66 66 VAL N N 15 125.9863 0.2 . 1 . . . . 66 VAL N . 17452 1 770 . 1 1 67 67 THR H H 1 8.3366 0.02 . 1 . . . . 67 THR HN . 17452 1 771 . 1 1 67 67 THR HA H 1 4.4130 0.02 . 1 . . . . 67 THR HA . 17452 1 772 . 1 1 67 67 THR HB H 1 4.2884 0.02 . 1 . . . . 67 THR HB . 17452 1 773 . 1 1 67 67 THR HG21 H 1 0.9859 0.02 . 1 . . . . 67 THR HG21 . 17452 1 774 . 1 1 67 67 THR HG22 H 1 0.9859 0.02 . 1 . . . . 67 THR HG21 . 17452 1 775 . 1 1 67 67 THR HG23 H 1 0.9859 0.02 . 1 . . . . 67 THR HG21 . 17452 1 776 . 1 1 67 67 THR CA C 13 61.3490 0.2 . 1 . . . . 67 THR CA . 17452 1 777 . 1 1 67 67 THR CB C 13 69.9992 0.2 . 1 . . . . 67 THR CB . 17452 1 778 . 1 1 67 67 THR CG2 C 13 20.8329 0.2 . 1 . . . . 67 THR CG2 . 17452 1 779 . 1 1 67 67 THR N N 15 118.8779 0.2 . 1 . . . . 67 THR N . 17452 1 780 . 1 1 68 68 ASP H H 1 7.9799 0.02 . 1 . . . . 68 ASP HN . 17452 1 781 . 1 1 68 68 ASP HA H 1 4.4095 0.02 . 1 . . . . 68 ASP HA . 17452 1 782 . 1 1 68 68 ASP HB2 H 1 2.6710 0.02 . 2 . . . . 68 ASP HB1 . 17452 1 783 . 1 1 68 68 ASP HB3 H 1 2.5558 0.02 . 2 . . . . 68 ASP HB2 . 17452 1 784 . 1 1 68 68 ASP CA C 13 56.0459 0.2 . 1 . . . . 68 ASP CA . 17452 1 785 . 1 1 68 68 ASP CB C 13 42.1259 0.2 . 1 . . . . 68 ASP CB . 17452 1 786 . 1 1 68 68 ASP N N 15 128.2929 0.2 . 1 . . . . 68 ASP N . 17452 1 stop_ save_