data_18813 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18813 _Entry.Title ; The solution structure of human PHF1 in complex with H3K36me3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-30 _Entry.Accession_date 2012-10-30 _Entry.Last_release_date . _Entry.Original_release_date . _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 Jikui Song . . . 18813 2 Dinshaw Patel . J. . 18813 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18813 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'H3K36me3 binding' . 18813 'Tudor Domain' . 18813 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18813 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 239 18813 '15N chemical shifts' 61 18813 '1H chemical shifts' 428 18813 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-18 2012-10-30 update BMRB 'update entry citation' 18813 1 . . 2012-01-15 2012-10-30 original author 'original release' 18813 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M0O 'BMRB Entry Tracking System' 18813 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 18813 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23273982 _Citation.Full_citation . _Citation.Title 'An H3K36 Methylation-Engaging Tudor Motif of Polycomb-like Proteins Mediates PRC2 Complex Targeting.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full 'Molecular cell' _Citation.Journal_volume 49 _Citation.Journal_issue 3 _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 571 _Citation.Page_last 582 _Citation.Year 2013 _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 Ling Cai . . . 18813 1 2 Scott Rothbart . B. . 18813 1 3 Rui Lu . . . 18813 1 4 Bowen Xu . . . 18813 1 5 Wei-Yi Chen . . . 18813 1 6 Ashutosh Tripathy . . . 18813 1 7 Shira Rockowitz . . . 18813 1 8 Deyou Zheng . . . 18813 1 9 Dinshaw Patel . J. . 18813 1 10 'C. David' Allis . . . 18813 1 11 Brian Strahl . D. . 18813 1 12 Jikui Song . . . 18813 1 13 'Gang Greg' Wang . . . 18813 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18813 _Assembly.ID 1 _Assembly.Name 'human PHF1 in complex with H3K36me3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human PHF1' 1 $entity_1 A . yes native no no . . . 18813 1 2 H3K36me3 2 $entity_2 B . yes native no no . . . 18813 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 18813 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SRLSRSGASSLWDPASPAPT SGPRPRLWEGQDVLARWTDG LLYLGTIKKVDSAREVCLVQ FEDDSQFLVLWKDISPAAL ; _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 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8737.930 _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 PDB 2E5P . "Solution Structure Of The Tudor Domain Of Phd Finger Protein 1 (Phf1 Protein)" . . . . . 69.62 68 100.00 100.00 1.84e-30 . . . . 18813 1 2 no PDB 2M0O . "The Solution Structure Of Human Phf1 In Complex With H3k36me3" . . . . . 100.00 79 100.00 100.00 2.66e-47 . . . . 18813 1 3 no PDB 4HCZ . "Phf1 Tudor In Complex With H3k36me3" . . . . . 70.89 58 100.00 100.00 1.23e-30 . . . . 18813 1 4 no DBJ BAA25074 . "Tctex-3 [Mus musculus]" . . . . . 98.73 580 97.44 97.44 8.05e-42 . . . . 18813 1 5 no DBJ BAE00455 . "unnamed protein product [Macaca fascicularis]" . . . . . 98.73 393 98.72 98.72 1.42e-43 . . . . 18813 1 6 no DBJ BAG58363 . "unnamed protein product [Homo sapiens]" . . . . . 98.73 419 100.00 100.00 3.18e-44 . . . . 18813 1 7 no DBJ BAH14870 . "unnamed protein product [Homo sapiens]" . . . . . 98.73 419 100.00 100.00 3.18e-44 . . . . 18813 1 8 no DBJ BAK62078 . "PHD finger protein 1 [Pan troglodytes]" . . . . . 98.73 567 100.00 100.00 1.56e-43 . . . . 18813 1 9 no EMBL CAA16158 . "cICK0721Q.4.1 (PHD finger protein 2 (variant 1)) [Homo sapiens]" . . . . . 98.73 457 100.00 100.00 6.72e-44 . . . . 18813 1 10 no EMBL CAA16159 . "cICK0721Q.4.2 (PHD finger protein 2 (variant 2)) [Homo sapiens]" . . . . . 98.73 567 100.00 100.00 1.67e-43 . . . . 18813 1 11 no EMBL CAC38366 . "PHD finger protein 1 [Homo sapiens]" . . . . . 98.73 567 100.00 100.00 1.67e-43 . . . . 18813 1 12 no EMBL CAC38367 . "PHD finger protein 1 [Homo sapiens]" . . . . . 98.73 457 100.00 100.00 6.72e-44 . . . . 18813 1 13 no EMBL CAE83917 . "PHD finger protein 1 [Rattus norvegicus]" . . . . . 98.73 560 97.44 97.44 5.56e-42 . . . . 18813 1 14 no GB AAC13273 . "PHD finger protein 2 [Homo sapiens]" . . . . . 98.73 567 100.00 100.00 1.67e-43 . . . . 18813 1 15 no GB AAC52062 . "PHF1 [Homo sapiens]" . . . . . 98.73 457 100.00 100.00 6.72e-44 . . . . 18813 1 16 no GB AAD00518 . "polycomblike 1 [Mus musculus]" . . . . . 98.73 559 97.44 97.44 7.53e-42 . . . . 18813 1 17 no GB AAH08834 . "PHD finger protein 1 [Homo sapiens]" . . . . . 98.73 567 100.00 100.00 1.67e-43 . . . . 18813 1 18 no GB AAH83843 . "Phf1 protein [Rattus norvegicus]" . . . . . 98.73 412 97.44 97.44 2.07e-42 . . . . 18813 1 19 no REF NP_001092384 . "PHD finger protein 1 [Bos taurus]" . . . . . 98.73 567 97.44 97.44 3.30e-42 . . . . 18813 1 20 no REF NP_001244355 . "PHD finger protein 1 [Macaca mulatta]" . . . . . 98.73 567 98.72 98.72 6.28e-43 . . . . 18813 1 21 no REF NP_001267246 . "PHD finger protein 1 [Pan troglodytes]" . . . . . 98.73 567 100.00 100.00 1.56e-43 . . . . 18813 1 22 no REF NP_001289326 . "PHD finger protein 1 isoform 2 [Mus musculus]" . . . . . 98.73 558 97.44 97.44 7.34e-42 . . . . 18813 1 23 no REF NP_002627 . "PHD finger protein 1 isoform a [Homo sapiens]" . . . . . 98.73 457 100.00 100.00 6.72e-44 . . . . 18813 1 24 no SP O43189 . "RecName: Full=PHD finger protein 1; Short=Protein PHF1; Short=hPHF1; AltName: Full=Polycomb-like protein 1; Short=hPCl1" . . . . . 98.73 567 100.00 100.00 1.77e-43 . . . . 18813 1 25 no SP Q9Z1B8 . "RecName: Full=PHD finger protein 1; Short=Protein PHF1; AltName: Full=Polycomb-like protein 1; Short=mPCl1; AltName: Full=T-com" . . . . . 98.73 559 97.44 97.44 7.38e-42 . . . . 18813 1 26 no TPG DAA16680 . "TPA: PHD finger protein 1 [Bos taurus]" . . . . . 98.73 567 97.44 97.44 3.44e-42 . . . . 18813 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 5 SER . 18813 1 2 6 ARG . 18813 1 3 7 LEU . 18813 1 4 8 SER . 18813 1 5 9 ARG . 18813 1 6 10 SER . 18813 1 7 11 GLY . 18813 1 8 12 ALA . 18813 1 9 13 SER . 18813 1 10 14 SER . 18813 1 11 15 LEU . 18813 1 12 16 TRP . 18813 1 13 17 ASP . 18813 1 14 18 PRO . 18813 1 15 19 ALA . 18813 1 16 20 SER . 18813 1 17 21 PRO . 18813 1 18 22 ALA . 18813 1 19 23 PRO . 18813 1 20 24 THR . 18813 1 21 25 SER . 18813 1 22 26 GLY . 18813 1 23 27 PRO . 18813 1 24 28 ARG . 18813 1 25 29 PRO . 18813 1 26 30 ARG . 18813 1 27 31 LEU . 18813 1 28 32 TRP . 18813 1 29 33 GLU . 18813 1 30 34 GLY . 18813 1 31 35 GLN . 18813 1 32 36 ASP . 18813 1 33 37 VAL . 18813 1 34 38 LEU . 18813 1 35 39 ALA . 18813 1 36 40 ARG . 18813 1 37 41 TRP . 18813 1 38 42 THR . 18813 1 39 43 ASP . 18813 1 40 44 GLY . 18813 1 41 45 LEU . 18813 1 42 46 LEU . 18813 1 43 47 TYR . 18813 1 44 48 LEU . 18813 1 45 49 GLY . 18813 1 46 50 THR . 18813 1 47 51 ILE . 18813 1 48 52 LYS . 18813 1 49 53 LYS . 18813 1 50 54 VAL . 18813 1 51 55 ASP . 18813 1 52 56 SER . 18813 1 53 57 ALA . 18813 1 54 58 ARG . 18813 1 55 59 GLU . 18813 1 56 60 VAL . 18813 1 57 61 CYS . 18813 1 58 62 LEU . 18813 1 59 63 VAL . 18813 1 60 64 GLN . 18813 1 61 65 PHE . 18813 1 62 66 GLU . 18813 1 63 67 ASP . 18813 1 64 68 ASP . 18813 1 65 69 SER . 18813 1 66 70 GLN . 18813 1 67 71 PHE . 18813 1 68 72 LEU . 18813 1 69 73 VAL . 18813 1 70 74 LEU . 18813 1 71 75 TRP . 18813 1 72 76 LYS . 18813 1 73 77 ASP . 18813 1 74 78 ILE . 18813 1 75 79 SER . 18813 1 76 80 PRO . 18813 1 77 81 ALA . 18813 1 78 82 ALA . 18813 1 79 83 LEU . 18813 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 . SER 1 1 18813 1 . ARG 2 2 18813 1 . LEU 3 3 18813 1 . SER 4 4 18813 1 . ARG 5 5 18813 1 . SER 6 6 18813 1 . GLY 7 7 18813 1 . ALA 8 8 18813 1 . SER 9 9 18813 1 . SER 10 10 18813 1 . LEU 11 11 18813 1 . TRP 12 12 18813 1 . ASP 13 13 18813 1 . PRO 14 14 18813 1 . ALA 15 15 18813 1 . SER 16 16 18813 1 . PRO 17 17 18813 1 . ALA 18 18 18813 1 . PRO 19 19 18813 1 . THR 20 20 18813 1 . SER 21 21 18813 1 . GLY 22 22 18813 1 . PRO 23 23 18813 1 . ARG 24 24 18813 1 . PRO 25 25 18813 1 . ARG 26 26 18813 1 . LEU 27 27 18813 1 . TRP 28 28 18813 1 . GLU 29 29 18813 1 . GLY 30 30 18813 1 . GLN 31 31 18813 1 . ASP 32 32 18813 1 . VAL 33 33 18813 1 . LEU 34 34 18813 1 . ALA 35 35 18813 1 . ARG 36 36 18813 1 . TRP 37 37 18813 1 . THR 38 38 18813 1 . ASP 39 39 18813 1 . GLY 40 40 18813 1 . LEU 41 41 18813 1 . LEU 42 42 18813 1 . TYR 43 43 18813 1 . LEU 44 44 18813 1 . GLY 45 45 18813 1 . THR 46 46 18813 1 . ILE 47 47 18813 1 . LYS 48 48 18813 1 . LYS 49 49 18813 1 . VAL 50 50 18813 1 . ASP 51 51 18813 1 . SER 52 52 18813 1 . ALA 53 53 18813 1 . ARG 54 54 18813 1 . GLU 55 55 18813 1 . VAL 56 56 18813 1 . CYS 57 57 18813 1 . LEU 58 58 18813 1 . VAL 59 59 18813 1 . GLN 60 60 18813 1 . PHE 61 61 18813 1 . GLU 62 62 18813 1 . ASP 63 63 18813 1 . ASP 64 64 18813 1 . SER 65 65 18813 1 . GLN 66 66 18813 1 . PHE 67 67 18813 1 . LEU 68 68 18813 1 . VAL 69 69 18813 1 . LEU 70 70 18813 1 . TRP 71 71 18813 1 . LYS 72 72 18813 1 . ASP 73 73 18813 1 . ILE 74 74 18813 1 . SER 75 75 18813 1 . PRO 76 76 18813 1 . ALA 77 77 18813 1 . ALA 78 78 18813 1 . LEU 79 79 18813 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 18813 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ATGGVXKPHRY _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1259.513 _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 1 331 ALA . 18813 2 2 332 THR . 18813 2 3 333 GLY . 18813 2 4 334 GLY . 18813 2 5 335 VAL . 18813 2 6 336 M3L . 18813 2 7 337 LYS . 18813 2 8 338 PRO . 18813 2 9 339 HIS . 18813 2 10 340 ARG . 18813 2 11 341 TYR . 18813 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 . ALA 1 1 18813 2 . THR 2 2 18813 2 . GLY 3 3 18813 2 . GLY 4 4 18813 2 . VAL 5 5 18813 2 . M3L 6 6 18813 2 . LYS 7 7 18813 2 . PRO 8 8 18813 2 . HIS 9 9 18813 2 . ARG 10 10 18813 2 . TYR 11 11 18813 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 18813 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18813 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18813 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 18813 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PRSF-Duet . . . . . . 18813 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18813 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_M3L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_M3L _Chem_comp.Entry_ID 18813 _Chem_comp.ID M3L _Chem_comp.Provenance PDB _Chem_comp.Name N-TRIMETHYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code M3L _Chem_comp.PDB_code M3L _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code M3L _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H21 N2 O2' _Chem_comp.Formula_weight 189.275 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1IRV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C[N+](C)(C)CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 18813 M3L C[N+](C)(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18813 M3L C[N+](C)(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 18813 M3L C[N+](C)(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 18813 M3L InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 InChI InChI 1.03 18813 M3L MXNRLFUSFKVQSK-QMMMGPOBSA-O InChIKey InChI 1.03 18813 M3L O=C(O)C(N)CCCC[N+](C)(C)C SMILES ACDLabs 10.04 18813 M3L stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID [(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18813 M3L N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 18813 M3L stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -2.814 . 12.539 . 13.256 . 2.673 -1.806 -0.237 1 . 18813 M3L CA CA CA CA . C . . S 0 . . . 1 no no . . . . -3.102 . 11.614 . 14.365 . 2.588 -0.365 -0.509 2 . 18813 M3L CB CB CB CB . C . . N 0 . . . 1 no no . . . . -4.189 . 12.119 . 15.335 . 1.322 0.202 0.136 3 . 18813 M3L CG CG CG CG . C . . N 0 . . . 1 no no . . . . -3.880 . 13.549 . 15.831 . 0.090 -0.410 -0.535 4 . 18813 M3L CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.441 . 13.558 . 17.321 . -1.176 0.157 0.110 5 . 18813 M3L CE CE CE CE . C . . N 0 . . . 1 no no . . . . -3.694 . 14.657 . 18.071 . -2.408 -0.455 -0.560 6 . 18813 M3L NZ NZ NZ NZ . N . . N 1 . . . 1 no no . . . . -4.572 . 15.283 . 19.112 . -3.623 0.090 0.059 7 . 18813 M3L C C C C . C . . N 0 . . . 1 no no . . . . -3.379 . 10.187 . 13.922 . 3.798 0.327 0.065 8 . 18813 M3L O O O O . O . . N 0 . . . 1 no no . . . . -3.248 . 9.276 . 14.755 . 4.447 -0.211 0.930 9 . 18813 M3L OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -3.767 . 10.077 . 12.705 . 4.153 1.541 -0.384 10 . 18813 M3L CM1 CM1 CM1 CM1 . C . . N 0 . . . 1 no no . . . . -4.397 . 14.369 . 20.286 . -3.648 1.549 -0.111 11 . 18813 M3L CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 no no . . . . -4.155 . 16.639 . 19.590 . -3.632 -0.237 1.491 12 . 18813 M3L CM3 CM3 CM3 CM3 . C . . N 0 . . . 1 no no . . . . -5.970 . 15.303 . 18.583 . -4.806 -0.498 -0.585 13 . 18813 M3L H H H 1HN . H . . N 0 . . . 1 no no . . . . -2.094 . 12.204 . 12.614 . 2.704 -1.910 0.766 14 . 18813 M3L H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -2.573 . 13.463 . 13.613 . 1.802 -2.211 -0.544 15 . 18813 M3L HA HA HA HA . H . . N 0 . . . 1 no no . . . . -2.146 . 11.591 . 14.939 . 2.553 -0.200 -1.586 16 . 18813 M3L HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -5.204 . 12.054 . 14.880 . 1.304 1.285 0.010 17 . 18813 M3L HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -4.337 . 11.414 . 16.186 . 1.315 -0.040 1.198 18 . 18813 M3L HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . -2.809 . 13.847 . 15.739 . 0.109 -1.492 -0.409 19 . 18813 M3L HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . -4.284 . 14.359 . 15.181 . 0.097 -0.167 -1.598 20 . 18813 M3L HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . -5.549 . 13.668 . 17.371 . -1.194 1.240 -0.016 21 . 18813 M3L HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . -4.374 . 12.563 . 17.820 . -1.182 -0.085 1.173 22 . 18813 M3L HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . -2.739 . 14.282 . 18.507 . -2.389 -1.537 -0.435 23 . 18813 M3L HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . -3.272 . 15.418 . 17.374 . -2.401 -0.212 -1.623 24 . 18813 M3L HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -3.940 . 9.184 . 12.428 . 4.929 1.985 -0.016 25 . 18813 M3L HM11 HM11 HM11 1HM1 . H . . N 0 . . . 0 no no . . . . -5.050 . 14.834 . 21.060 . -2.771 1.985 0.367 26 . 18813 M3L HM12 HM12 HM12 2HM1 . H . . N 0 . . . 0 no no . . . . -4.612 . 13.295 . 20.077 . -3.641 1.791 -1.173 27 . 18813 M3L HM13 HM13 HM13 3HM1 . H . . N 0 . . . 0 no no . . . . -3.339 . 14.210 . 20.601 . -4.550 1.953 0.349 28 . 18813 M3L HM21 HM21 HM21 1HM2 . H . . N 0 . . . 0 no no . . . . -4.808 . 17.104 . 20.364 . -4.534 0.167 1.950 29 . 18813 M3L HM22 HM22 HM22 2HM2 . H . . N 0 . . . 0 no no . . . . -3.101 . 16.605 . 19.953 . -3.614 -1.320 1.616 30 . 18813 M3L HM23 HM23 HM23 3HM2 . H . . N 0 . . . 0 no no . . . . -4.045 . 17.329 . 18.721 . -2.755 0.199 1.968 31 . 18813 M3L HM31 HM31 HM31 1HM3 . H . . N 0 . . . 0 no no . . . . -6.623 . 15.768 . 19.357 . -4.799 -0.255 -1.648 32 . 18813 M3L HM32 HM32 HM32 2HM3 . H . . N 0 . . . 0 no no . . . . -6.049 . 15.806 . 17.591 . -4.788 -1.581 -0.459 33 . 18813 M3L HM33 HM33 HM33 3HM3 . H . . N 0 . . . 0 no no . . . . -6.326 . 14.295 . 18.266 . -5.708 -0.094 -0.126 34 . 18813 M3L stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 18813 M3L 2 . SING N H no N 2 . 18813 M3L 3 . SING N H2 no N 3 . 18813 M3L 4 . SING CA CB no N 4 . 18813 M3L 5 . SING CA C no N 5 . 18813 M3L 6 . SING CA HA no N 6 . 18813 M3L 7 . SING CB CG no N 7 . 18813 M3L 8 . SING CB HB2 no N 8 . 18813 M3L 9 . SING CB HB3 no N 9 . 18813 M3L 10 . SING CG CD no N 10 . 18813 M3L 11 . SING CG HG2 no N 11 . 18813 M3L 12 . SING CG HG3 no N 12 . 18813 M3L 13 . SING CD CE no N 13 . 18813 M3L 14 . SING CD HD2 no N 14 . 18813 M3L 15 . SING CD HD3 no N 15 . 18813 M3L 16 . SING CE NZ no N 16 . 18813 M3L 17 . SING CE HE2 no N 17 . 18813 M3L 18 . SING CE HE3 no N 18 . 18813 M3L 19 . SING NZ CM1 no N 19 . 18813 M3L 20 . SING NZ CM2 no N 20 . 18813 M3L 21 . SING NZ CM3 no N 21 . 18813 M3L 22 . DOUB C O no N 22 . 18813 M3L 23 . SING C OXT no N 23 . 18813 M3L 24 . SING OXT HXT no N 24 . 18813 M3L 25 . SING CM1 HM11 no N 25 . 18813 M3L 26 . SING CM1 HM12 no N 26 . 18813 M3L 27 . SING CM1 HM13 no N 27 . 18813 M3L 28 . SING CM2 HM21 no N 28 . 18813 M3L 29 . SING CM2 HM22 no N 29 . 18813 M3L 30 . SING CM2 HM23 no N 30 . 18813 M3L 31 . SING CM3 HM31 no N 31 . 18813 M3L 32 . SING CM3 HM32 no N 32 . 18813 M3L 33 . SING CM3 HM33 no N 33 . 18813 M3L stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18813 _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 'human PHF1' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . . 0.3 0.5 mM . . . . 18813 1 2 H3K36me3 'natural abundance' . . 2 $entity_2 . . . 0.6 1.0 mM . . . . 18813 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 18813 _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' 50 . mM 18813 1 pH 7.0 . pH 18813 1 pressure 1 . atm 18813 1 temperature 273 . K 18813 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18813 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18813 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18813 1 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 18813 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18813 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18813 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18813 _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 Bruker DMX . 900 . . . 18813 1 2 spectrometer_2 Bruker DMX . 700 . . . 18813 1 3 spectrometer_3 Bruker DMX . 600 . . . 18813 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 18813 _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 '3D 1H-13C NOESY aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18813 1 2 '3D 1H-13C NOESY aromatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18813 1 3 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18813 1 4 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18813 1 5 '3D HBHA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18813 1 6 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18813 1 7 '3D HCCH-TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18813 1 8 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18813 1 9 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18813 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18813 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $X-PLOR_NIH _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18813 _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 na indirect 0.251449530 . . . . . . . . . 18813 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18813 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18813 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 18813 _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 2 '3D 1H-13C NOESY aromatic' . . . 18813 1 4 '3D HNCACB' . . . 18813 1 5 '3D HBHA(CO)NH' . . . 18813 1 6 '3D CBCA(CO)NH' . . . 18813 1 7 '3D HCCH-TOCSY' . . . 18813 1 8 '2D 1H-1H NOESY' . . . 18813 1 9 '3D 1H-15N NOESY' . . . 18813 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 6 6 SER HA H 1 4.519 0.05 . 1 . . . . 10 S HA . 18813 1 2 . 1 1 6 6 SER HB2 H 1 3.854 0.05 . 2 . . . . 10 S HB2 . 18813 1 3 . 1 1 7 7 GLY H H 1 8.207 0.05 . 1 . . . . 11 G H . 18813 1 4 . 1 1 7 7 GLY CA C 13 44.545 0.15 . 1 . . . . 11 G CA . 18813 1 5 . 1 1 7 7 GLY N N 15 110.610 0.15 . 1 . . . . 11 G N . 18813 1 6 . 1 1 10 10 SER HA H 1 4.419 0.05 . 1 . . . . 14 S HA . 18813 1 7 . 1 1 10 10 SER HB2 H 1 3.801 0.05 . 2 . . . . 14 S HB2 . 18813 1 8 . 1 1 10 10 SER CA C 13 58.413 0.15 . 1 . . . . 14 S CA . 18813 1 9 . 1 1 10 10 SER CB C 13 63.879 0.15 . 1 . . . . 14 S CB . 18813 1 10 . 1 1 11 11 LEU H H 1 8.084 0.05 . 1 . . . . 15 L H . 18813 1 11 . 1 1 11 11 LEU HA H 1 4.248 0.05 . 1 . . . . 15 L HA . 18813 1 12 . 1 1 11 11 LEU HB2 H 1 1.399 0.05 . 2 . . . . 15 L HB2 . 18813 1 13 . 1 1 11 11 LEU C C 13 176.667 0.15 . 1 . . . . 15 L C . 18813 1 14 . 1 1 11 11 LEU CA C 13 55.550 0.15 . 1 . . . . 15 L CA . 18813 1 15 . 1 1 11 11 LEU CB C 13 42.257 0.15 . 1 . . . . 15 L CB . 18813 1 16 . 1 1 11 11 LEU N N 15 123.421 0.15 . 1 . . . . 15 L N . 18813 1 17 . 1 1 14 14 PRO HA H 1 4.183 0.05 . 1 . . . . 18 P HA . 18813 1 18 . 1 1 14 14 PRO HB2 H 1 1.922 0.05 . 2 . . . . 18 P HB2 . 18813 1 19 . 1 1 14 14 PRO HB3 H 1 2.229 0.05 . 2 . . . . 18 P HB3 . 18813 1 20 . 1 1 14 14 PRO C C 13 176.735 0.15 . 1 . . . . 18 P C . 18813 1 21 . 1 1 14 14 PRO CA C 13 63.490 0.15 . 1 . . . . 18 P CA . 18813 1 22 . 1 1 14 14 PRO CB C 13 31.985 0.15 . 1 . . . . 18 P CB . 18813 1 23 . 1 1 15 15 ALA H H 1 8.242 0.05 . 1 . . . . 19 A H . 18813 1 24 . 1 1 15 15 ALA HA H 1 4.277 0.05 . 1 . . . . 19 A HA . 18813 1 25 . 1 1 15 15 ALA HB1 H 1 1.348 0.05 . 1 . . . . 19 A QB . 18813 1 26 . 1 1 15 15 ALA HB2 H 1 1.348 0.05 . 1 . . . . 19 A QB . 18813 1 27 . 1 1 15 15 ALA HB3 H 1 1.348 0.05 . 1 . . . . 19 A QB . 18813 1 28 . 1 1 15 15 ALA C C 13 177.686 0.15 . 1 . . . . 19 A C . 18813 1 29 . 1 1 15 15 ALA CA C 13 52.438 0.15 . 1 . . . . 19 A CA . 18813 1 30 . 1 1 15 15 ALA CB C 13 19.164 0.15 . 1 . . . . 19 A CB . 18813 1 31 . 1 1 15 15 ALA N N 15 122.156 0.15 . 1 . . . . 19 A N . 18813 1 32 . 1 1 16 16 SER H H 1 7.916 0.05 . 1 . . . . 20 S H . 18813 1 33 . 1 1 16 16 SER HB2 H 1 3.855 0.05 . 2 . . . . 20 S HB2 . 18813 1 34 . 1 1 16 16 SER HB3 H 1 3.784 0.05 . 2 . . . . 20 S HB3 . 18813 1 35 . 1 1 16 16 SER CA C 13 56.508 0.15 . 1 . . . . 20 S CA . 18813 1 36 . 1 1 16 16 SER CB C 13 63.579 0.15 . 1 . . . . 20 S CB . 18813 1 37 . 1 1 16 16 SER N N 15 116.002 0.15 . 1 . . . . 20 S N . 18813 1 38 . 1 1 17 17 PRO HA H 1 4.410 0.05 . 1 . . . . 21 P HA . 18813 1 39 . 1 1 17 17 PRO HB2 H 1 1.884 0.05 . 2 . . . . 21 P HB2 . 18813 1 40 . 1 1 17 17 PRO HB3 H 1 2.242 0.05 . 2 . . . . 21 P HB3 . 18813 1 41 . 1 1 17 17 PRO C C 13 176.324 0.15 . 1 . . . . 21 P C . 18813 1 42 . 1 1 17 17 PRO CA C 13 62.968 0.15 . 1 . . . . 21 P CA . 18813 1 43 . 1 1 17 17 PRO CB C 13 31.971 0.15 . 1 . . . . 21 P CB . 18813 1 44 . 1 1 18 18 ALA H H 1 8.295 0.05 . 1 . . . . 22 A H . 18813 1 45 . 1 1 18 18 ALA CA C 13 50.533 0.15 . 1 . . . . 22 A CA . 18813 1 46 . 1 1 18 18 ALA CB C 13 17.935 0.15 . 1 . . . . 22 A CB . 18813 1 47 . 1 1 18 18 ALA N N 15 125.657 0.15 . 1 . . . . 22 A N . 18813 1 48 . 1 1 19 19 PRO HA H 1 4.473 0.05 . 1 . . . . 23 P HA . 18813 1 49 . 1 1 19 19 PRO HB2 H 1 1.907 0.05 . 2 . . . . 23 P HB2 . 18813 1 50 . 1 1 19 19 PRO HB3 H 1 2.278 0.05 . 2 . . . . 23 P HB3 . 18813 1 51 . 1 1 19 19 PRO C C 13 177.255 0.15 . 1 . . . . 23 P C . 18813 1 52 . 1 1 19 19 PRO CA C 13 63.211 0.15 . 1 . . . . 23 P CA . 18813 1 53 . 1 1 19 19 PRO CB C 13 31.877 0.15 . 1 . . . . 23 P CB . 18813 1 54 . 1 1 20 20 THR H H 1 8.203 0.05 . 1 . . . . 24 T H . 18813 1 55 . 1 1 20 20 THR HA H 1 4.326 0.05 . 1 . . . . 24 T HA . 18813 1 56 . 1 1 20 20 THR CA C 13 61.854 0.15 . 1 . . . . 24 T CA . 18813 1 57 . 1 1 20 20 THR CB C 13 69.860 0.15 . 1 . . . . 24 T CB . 18813 1 58 . 1 1 20 20 THR N N 15 113.523 0.15 . 1 . . . . 24 T N . 18813 1 59 . 1 1 21 21 SER H H 1 8.227 0.05 . 1 . . . . 25 S H . 18813 1 60 . 1 1 21 21 SER N N 15 117.288 0.15 . 1 . . . . 25 S N . 18813 1 61 . 1 1 23 23 PRO CA C 13 63.077 0.15 . 1 . . . . 27 P CA . 18813 1 62 . 1 1 23 23 PRO CB C 13 32.026 0.15 . 1 . . . . 27 P CB . 18813 1 63 . 1 1 24 24 ARG H H 1 8.410 0.05 . 1 . . . . 28 R H . 18813 1 64 . 1 1 24 24 ARG CA C 13 53.977 0.15 . 1 . . . . 28 R CA . 18813 1 65 . 1 1 24 24 ARG CB C 13 30.221 0.15 . 1 . . . . 28 R CB . 18813 1 66 . 1 1 24 24 ARG N N 15 122.692 0.15 . 1 . . . . 28 R N . 18813 1 67 . 1 1 25 25 PRO HA H 1 4.393 0.05 . 1 . . . . 29 P HA . 18813 1 68 . 1 1 25 25 PRO HB2 H 1 2.231 0.05 . 2 . . . . 29 P HB2 . 18813 1 69 . 1 1 25 25 PRO HB3 H 1 1.849 0.05 . 2 . . . . 29 P HB3 . 18813 1 70 . 1 1 25 25 PRO C C 13 175.983 0.15 . 1 . . . . 29 P C . 18813 1 71 . 1 1 26 26 ARG H H 1 8.309 0.05 . 1 . . . . 30 R H . 18813 1 72 . 1 1 26 26 ARG HA H 1 4.119 0.05 . 1 . . . . 30 R HA . 18813 1 73 . 1 1 26 26 ARG HB2 H 1 1.684 0.05 . 2 . . . . 30 R HB2 . 18813 1 74 . 1 1 26 26 ARG C C 13 174.974 0.15 . 1 . . . . 30 R C . 18813 1 75 . 1 1 26 26 ARG CA C 13 57.101 0.15 . 1 . . . . 30 R CA . 18813 1 76 . 1 1 26 26 ARG CB C 13 30.956 0.15 . 1 . . . . 30 R CB . 18813 1 77 . 1 1 26 26 ARG N N 15 121.295 0.15 . 1 . . . . 30 R N . 18813 1 78 . 1 1 27 27 LEU H H 1 7.098 0.05 . 1 . . . . 31 L H . 18813 1 79 . 1 1 27 27 LEU HA H 1 5.248 0.05 . 1 . . . . 31 L HA . 18813 1 80 . 1 1 27 27 LEU HB2 H 1 0.850 0.05 . 2 . . . . 31 L HB2 . 18813 1 81 . 1 1 27 27 LEU HG H 1 0.843 0.05 . 1 . . . . 31 L HG . 18813 1 82 . 1 1 27 27 LEU HD11 H 1 0.376 0.05 . 2 . . . . 31 L QD1 . 18813 1 83 . 1 1 27 27 LEU HD12 H 1 0.376 0.05 . 2 . . . . 31 L QD1 . 18813 1 84 . 1 1 27 27 LEU HD13 H 1 0.376 0.05 . 2 . . . . 31 L QD1 . 18813 1 85 . 1 1 27 27 LEU HD21 H 1 -0.212 0.05 . 2 . . . . 31 L QD2 . 18813 1 86 . 1 1 27 27 LEU HD22 H 1 -0.212 0.05 . 2 . . . . 31 L QD2 . 18813 1 87 . 1 1 27 27 LEU HD23 H 1 -0.212 0.05 . 2 . . . . 31 L QD2 . 18813 1 88 . 1 1 27 27 LEU C C 13 176.663 0.15 . 1 . . . . 31 L C . 18813 1 89 . 1 1 27 27 LEU CA C 13 52.712 0.15 . 1 . . . . 31 L CA . 18813 1 90 . 1 1 27 27 LEU CB C 13 44.300 0.15 . 1 . . . . 31 L CB . 18813 1 91 . 1 1 27 27 LEU CG C 13 26.717 0.15 . 1 . . . . 31 L CG . 18813 1 92 . 1 1 27 27 LEU CD1 C 13 22.661 0.15 . 2 . . . . 31 L CD1 . 18813 1 93 . 1 1 27 27 LEU CD2 C 13 25.083 0.15 . 2 . . . . 31 L CD2 . 18813 1 94 . 1 1 27 27 LEU N N 15 118.922 0.15 . 1 . . . . 31 L N . 18813 1 95 . 1 1 28 28 TRP H H 1 7.526 0.05 . 1 . . . . 32 W H . 18813 1 96 . 1 1 28 28 TRP HA H 1 4.759 0.05 . 1 . . . . 32 W HA . 18813 1 97 . 1 1 28 28 TRP HB2 H 1 3.115 0.05 . 2 . . . . 32 W HB2 . 18813 1 98 . 1 1 28 28 TRP HB3 H 1 3.253 0.05 . 2 . . . . 32 W HB3 . 18813 1 99 . 1 1 28 28 TRP HD1 H 1 7.002 0.05 . 4 . . . . 32 W HD1 . 18813 1 100 . 1 1 28 28 TRP HE1 H 1 10.104 0.05 . 1 . . . . 32 W HE1 . 18813 1 101 . 1 1 28 28 TRP HE3 H 1 7.181 0.05 . 4 . . . . 32 W HE3 . 18813 1 102 . 1 1 28 28 TRP HZ2 H 1 7.184 0.05 . 4 . . . . 32 W HZ2 . 18813 1 103 . 1 1 28 28 TRP C C 13 173.685 0.15 . 1 . . . . 32 W C . 18813 1 104 . 1 1 28 28 TRP CA C 13 55.691 0.15 . 1 . . . . 32 W CA . 18813 1 105 . 1 1 28 28 TRP CB C 13 30.920 0.15 . 1 . . . . 32 W CB . 18813 1 106 . 1 1 28 28 TRP CE3 C 13 121.197 0.15 . 4 . . . . 32 W CE3 . 18813 1 107 . 1 1 28 28 TRP N N 15 116.897 0.15 . 1 . . . . 32 W N . 18813 1 108 . 1 1 29 29 GLU H H 1 8.714 0.05 . 1 . . . . 33 E H . 18813 1 109 . 1 1 29 29 GLU HA H 1 3.562 0.05 . 1 . . . . 33 E HA . 18813 1 110 . 1 1 29 29 GLU HB2 H 1 1.962 0.05 . 2 . . . . 33 E HB2 . 18813 1 111 . 1 1 29 29 GLU HG2 H 1 2.149 0.05 . 2 . . . . 33 E HG2 . 18813 1 112 . 1 1 29 29 GLU HG3 H 1 2.324 0.05 . 2 . . . . 33 E HG3 . 18813 1 113 . 1 1 29 29 GLU C C 13 177.057 0.15 . 1 . . . . 33 E C . 18813 1 114 . 1 1 29 29 GLU CA C 13 58.792 0.15 . 1 . . . . 33 E CA . 18813 1 115 . 1 1 29 29 GLU CB C 13 30.161 0.15 . 1 . . . . 33 E CB . 18813 1 116 . 1 1 29 29 GLU N N 15 118.641 0.15 . 1 . . . . 33 E N . 18813 1 117 . 1 1 30 30 GLY H H 1 9.189 0.05 . 1 . . . . 34 G H . 18813 1 118 . 1 1 30 30 GLY HA2 H 1 4.423 0.05 . 2 . . . . 34 G HA2 . 18813 1 119 . 1 1 30 30 GLY HA3 H 1 3.528 0.05 . 2 . . . . 34 G HA3 . 18813 1 120 . 1 1 30 30 GLY CA C 13 44.612 0.15 . 1 . . . . 34 G CA . 18813 1 121 . 1 1 30 30 GLY N N 15 112.950 0.15 . 1 . . . . 34 G N . 18813 1 122 . 1 1 31 31 GLN H H 1 7.346 0.05 . 1 . . . . 35 Q H . 18813 1 123 . 1 1 31 31 GLN HA H 1 3.726 0.05 . 1 . . . . 35 Q HA . 18813 1 124 . 1 1 31 31 GLN HB2 H 1 1.596 0.05 . 2 . . . . 35 Q HB2 . 18813 1 125 . 1 1 31 31 GLN HB3 H 1 0.242 0.05 . 2 . . . . 35 Q HB3 . 18813 1 126 . 1 1 31 31 GLN HG2 H 1 1.799 0.05 . 2 . . . . 35 Q HG2 . 18813 1 127 . 1 1 31 31 GLN HG3 H 1 1.574 0.05 . 2 . . . . 35 Q HG3 . 18813 1 128 . 1 1 31 31 GLN HE21 H 1 6.184 0.05 . 2 . . . . 35 Q HE21 . 18813 1 129 . 1 1 31 31 GLN HE22 H 1 5.727 0.05 . 2 . . . . 35 Q HE22 . 18813 1 130 . 1 1 31 31 GLN C C 13 175.411 0.15 . 1 . . . . 35 Q C . 18813 1 131 . 1 1 31 31 GLN CA C 13 56.011 0.15 . 1 . . . . 35 Q CA . 18813 1 132 . 1 1 31 31 GLN CB C 13 30.614 0.15 . 1 . . . . 35 Q CB . 18813 1 133 . 1 1 31 31 GLN CG C 13 32.066 0.15 . 1 . . . . 35 Q CG . 18813 1 134 . 1 1 31 31 GLN N N 15 123.766 0.15 . 1 . . . . 35 Q N . 18813 1 135 . 1 1 32 32 ASP H H 1 8.413 0.05 . 1 . . . . 36 D H . 18813 1 136 . 1 1 32 32 ASP HA H 1 5.309 0.05 . 1 . . . . 36 D HA . 18813 1 137 . 1 1 32 32 ASP HB2 H 1 2.444 0.05 . 2 . . . . 36 D HB2 . 18813 1 138 . 1 1 32 32 ASP HB3 H 1 2.531 0.05 . 2 . . . . 36 D HB3 . 18813 1 139 . 1 1 32 32 ASP C C 13 176.142 0.15 . 1 . . . . 36 D C . 18813 1 140 . 1 1 32 32 ASP CA C 13 54.075 0.15 . 1 . . . . 36 D CA . 18813 1 141 . 1 1 32 32 ASP CB C 13 41.012 0.15 . 1 . . . . 36 D CB . 18813 1 142 . 1 1 32 32 ASP N N 15 125.487 0.15 . 1 . . . . 36 D N . 18813 1 143 . 1 1 33 33 VAL H H 1 9.105 0.05 . 1 . . . . 37 V H . 18813 1 144 . 1 1 33 33 VAL HA H 1 4.753 0.05 . 1 . . . . 37 V HA . 18813 1 145 . 1 1 33 33 VAL HB H 1 1.997 0.05 . 1 . . . . 37 V HB . 18813 1 146 . 1 1 33 33 VAL HG11 H 1 0.436 0.05 . 2 . . . . 37 V QG1 . 18813 1 147 . 1 1 33 33 VAL HG12 H 1 0.436 0.05 . 2 . . . . 37 V QG1 . 18813 1 148 . 1 1 33 33 VAL HG13 H 1 0.436 0.05 . 2 . . . . 37 V QG1 . 18813 1 149 . 1 1 33 33 VAL HG21 H 1 0.351 0.05 . 2 . . . . 37 V QG2 . 18813 1 150 . 1 1 33 33 VAL HG22 H 1 0.351 0.05 . 2 . . . . 37 V QG2 . 18813 1 151 . 1 1 33 33 VAL HG23 H 1 0.351 0.05 . 2 . . . . 37 V QG2 . 18813 1 152 . 1 1 33 33 VAL C C 13 173.563 0.15 . 1 . . . . 37 V C . 18813 1 153 . 1 1 33 33 VAL CA C 13 59.163 0.15 . 1 . . . . 37 V CA . 18813 1 154 . 1 1 33 33 VAL CB C 13 36.253 0.15 . 1 . . . . 37 V CB . 18813 1 155 . 1 1 33 33 VAL CG1 C 13 21.984 0.15 . 2 . . . . 37 V CG1 . 18813 1 156 . 1 1 33 33 VAL CG2 C 13 16.492 0.15 . 2 . . . . 37 V CG2 . 18813 1 157 . 1 1 33 33 VAL N N 15 115.943 0.15 . 1 . . . . 37 V N . 18813 1 158 . 1 1 34 34 LEU H H 1 8.719 0.05 . 1 . . . . 38 L H . 18813 1 159 . 1 1 34 34 LEU HA H 1 4.860 0.05 . 1 . . . . 38 L HA . 18813 1 160 . 1 1 34 34 LEU HB2 H 1 1.054 0.05 . 2 . . . . 38 L HB2 . 18813 1 161 . 1 1 34 34 LEU HB3 H 1 1.594 0.05 . 2 . . . . 38 L HB3 . 18813 1 162 . 1 1 34 34 LEU HG H 1 1.298 0.05 . 1 . . . . 38 L HG . 18813 1 163 . 1 1 34 34 LEU HD11 H 1 0.638 0.05 . 2 . . . . 38 L QD1 . 18813 1 164 . 1 1 34 34 LEU HD12 H 1 0.638 0.05 . 2 . . . . 38 L QD1 . 18813 1 165 . 1 1 34 34 LEU HD13 H 1 0.638 0.05 . 2 . . . . 38 L QD1 . 18813 1 166 . 1 1 34 34 LEU HD21 H 1 0.400 0.05 . 2 . . . . 38 L QD2 . 18813 1 167 . 1 1 34 34 LEU HD22 H 1 0.400 0.05 . 2 . . . . 38 L QD2 . 18813 1 168 . 1 1 34 34 LEU HD23 H 1 0.400 0.05 . 2 . . . . 38 L QD2 . 18813 1 169 . 1 1 34 34 LEU C C 13 175.494 0.15 . 1 . . . . 38 L C . 18813 1 170 . 1 1 34 34 LEU CA C 13 53.572 0.15 . 1 . . . . 38 L CA . 18813 1 171 . 1 1 34 34 LEU CB C 13 43.627 0.15 . 1 . . . . 38 L CB . 18813 1 172 . 1 1 34 34 LEU CG C 13 26.970 0.15 . 1 . . . . 38 L CG . 18813 1 173 . 1 1 34 34 LEU CD1 C 13 25.379 0.15 . 2 . . . . 38 L CD1 . 18813 1 174 . 1 1 34 34 LEU CD2 C 13 23.015 0.15 . 2 . . . . 38 L CD2 . 18813 1 175 . 1 1 34 34 LEU N N 15 118.802 0.15 . 1 . . . . 38 L N . 18813 1 176 . 1 1 35 35 ALA H H 1 9.358 0.05 . 1 . . . . 39 A H . 18813 1 177 . 1 1 35 35 ALA HA H 1 5.418 0.05 . 1 . . . . 39 A HA . 18813 1 178 . 1 1 35 35 ALA HB1 H 1 1.469 0.05 . 1 . . . . 39 A QB . 18813 1 179 . 1 1 35 35 ALA HB2 H 1 1.469 0.05 . 1 . . . . 39 A QB . 18813 1 180 . 1 1 35 35 ALA HB3 H 1 1.469 0.05 . 1 . . . . 39 A QB . 18813 1 181 . 1 1 35 35 ALA C C 13 175.921 0.15 . 1 . . . . 39 A C . 18813 1 182 . 1 1 35 35 ALA CA C 13 49.446 0.15 . 1 . . . . 39 A CA . 18813 1 183 . 1 1 35 35 ALA CB C 13 21.877 0.15 . 1 . . . . 39 A CB . 18813 1 184 . 1 1 35 35 ALA N N 15 125.457 0.15 . 1 . . . . 39 A N . 18813 1 185 . 1 1 36 36 ARG H H 1 8.942 0.05 . 1 . . . . 40 R H . 18813 1 186 . 1 1 36 36 ARG HA H 1 4.863 0.05 . 1 . . . . 40 R HA . 18813 1 187 . 1 1 36 36 ARG HB2 H 1 1.668 0.05 . 2 . . . . 40 R HB2 . 18813 1 188 . 1 1 36 36 ARG HB3 H 1 1.905 0.05 . 2 . . . . 40 R HB3 . 18813 1 189 . 1 1 36 36 ARG HG2 H 1 1.451 0.05 . 2 . . . . 40 R HG2 . 18813 1 190 . 1 1 36 36 ARG HG3 H 1 1.794 0.05 . 2 . . . . 40 R HG3 . 18813 1 191 . 1 1 36 36 ARG HD2 H 1 3.177 0.05 . 2 . . . . 40 R HD2 . 18813 1 192 . 1 1 36 36 ARG C C 13 175.333 0.15 . 1 . . . . 40 R C . 18813 1 193 . 1 1 36 36 ARG CA C 13 55.978 0.15 . 1 . . . . 40 R CA . 18813 1 194 . 1 1 36 36 ARG CB C 13 30.418 0.15 . 1 . . . . 40 R CB . 18813 1 195 . 1 1 36 36 ARG CG C 13 27.152 0.15 . 1 . . . . 40 R CG . 18813 1 196 . 1 1 36 36 ARG CD C 13 43.050 0.15 . 1 . . . . 40 R CD . 18813 1 197 . 1 1 36 36 ARG N N 15 125.000 0.15 . 1 . . . . 40 R N . 18813 1 198 . 1 1 37 37 TRP H H 1 9.057 0.05 . 1 . . . . 41 W H . 18813 1 199 . 1 1 37 37 TRP HA H 1 5.161 0.05 . 1 . . . . 41 W HA . 18813 1 200 . 1 1 37 37 TRP HB2 H 1 3.004 0.05 . 2 . . . . 41 W HB2 . 18813 1 201 . 1 1 37 37 TRP HB3 H 1 3.995 0.05 . 2 . . . . 41 W HB3 . 18813 1 202 . 1 1 37 37 TRP HD1 H 1 6.988 0.05 . 4 . . . . 41 W HD1 . 18813 1 203 . 1 1 37 37 TRP HE3 H 1 7.385 0.05 . 4 . . . . 41 W HE3 . 18813 1 204 . 1 1 37 37 TRP CA C 13 54.474 0.15 . 1 . . . . 41 W CA . 18813 1 205 . 1 1 37 37 TRP CB C 13 31.281 0.15 . 1 . . . . 41 W CB . 18813 1 206 . 1 1 37 37 TRP N N 15 128.368 0.15 . 1 . . . . 41 W N . 18813 1 207 . 1 1 38 38 THR H H 1 6.019 0.05 . 1 . . . . 42 T H . 18813 1 208 . 1 1 38 38 THR HA H 1 3.752 0.05 . 1 . . . . 42 T HA . 18813 1 209 . 1 1 38 38 THR HB H 1 3.815 0.05 . 1 . . . . 42 T HB . 18813 1 210 . 1 1 38 38 THR HG21 H 1 0.631 0.05 . 1 . . . . 42 T QG2 . 18813 1 211 . 1 1 38 38 THR HG22 H 1 0.631 0.05 . 1 . . . . 42 T QG2 . 18813 1 212 . 1 1 38 38 THR HG23 H 1 0.631 0.05 . 1 . . . . 42 T QG2 . 18813 1 213 . 1 1 38 38 THR C C 13 174.329 0.15 . 1 . . . . 42 T C . 18813 1 214 . 1 1 38 38 THR CA C 13 63.780 0.15 . 1 . . . . 42 T CA . 18813 1 215 . 1 1 38 38 THR CB C 13 67.625 0.15 . 1 . . . . 42 T CB . 18813 1 216 . 1 1 38 38 THR CG2 C 13 21.673 0.15 . 1 . . . . 42 T CG2 . 18813 1 217 . 1 1 39 39 ASP H H 1 7.548 0.05 . 1 . . . . 43 D H . 18813 1 218 . 1 1 39 39 ASP HA H 1 4.475 0.05 . 1 . . . . 43 D HA . 18813 1 219 . 1 1 39 39 ASP HB2 H 1 2.693 0.05 . 2 . . . . 43 D HB2 . 18813 1 220 . 1 1 39 39 ASP HB3 H 1 3.060 0.05 . 2 . . . . 43 D HB3 . 18813 1 221 . 1 1 39 39 ASP C C 13 176.713 0.15 . 1 . . . . 43 D C . 18813 1 222 . 1 1 39 39 ASP CA C 13 53.198 0.15 . 1 . . . . 43 D CA . 18813 1 223 . 1 1 39 39 ASP CB C 13 40.236 0.15 . 1 . . . . 43 D CB . 18813 1 224 . 1 1 39 39 ASP N N 15 118.841 0.15 . 1 . . . . 43 D N . 18813 1 225 . 1 1 40 40 GLY H H 1 8.246 0.05 . 1 . . . . 44 G H . 18813 1 226 . 1 1 40 40 GLY HA2 H 1 3.637 0.05 . 2 . . . . 44 G HA2 . 18813 1 227 . 1 1 40 40 GLY HA3 H 1 4.228 0.05 . 2 . . . . 44 G HA3 . 18813 1 228 . 1 1 40 40 GLY C C 13 173.657 0.15 . 1 . . . . 44 G C . 18813 1 229 . 1 1 40 40 GLY CA C 13 45.331 0.15 . 1 . . . . 44 G CA . 18813 1 230 . 1 1 40 40 GLY N N 15 107.903 0.15 . 1 . . . . 44 G N . 18813 1 231 . 1 1 41 41 LEU H H 1 8.393 0.05 . 1 . . . . 45 L H . 18813 1 232 . 1 1 41 41 LEU HA H 1 4.600 0.05 . 1 . . . . 45 L HA . 18813 1 233 . 1 1 41 41 LEU HB2 H 1 1.089 0.05 . 2 . . . . 45 L HB2 . 18813 1 234 . 1 1 41 41 LEU HB3 H 1 2.039 0.05 . 2 . . . . 45 L HB3 . 18813 1 235 . 1 1 41 41 LEU HG H 1 1.368 0.05 . 1 . . . . 45 L HG . 18813 1 236 . 1 1 41 41 LEU HD11 H 1 0.822 0.05 . 2 . . . . 45 L QD1 . 18813 1 237 . 1 1 41 41 LEU HD12 H 1 0.822 0.05 . 2 . . . . 45 L QD1 . 18813 1 238 . 1 1 41 41 LEU HD13 H 1 0.822 0.05 . 2 . . . . 45 L QD1 . 18813 1 239 . 1 1 41 41 LEU HD21 H 1 0.770 0.05 . 2 . . . . 45 L QD2 . 18813 1 240 . 1 1 41 41 LEU HD22 H 1 0.770 0.05 . 2 . . . . 45 L QD2 . 18813 1 241 . 1 1 41 41 LEU HD23 H 1 0.770 0.05 . 2 . . . . 45 L QD2 . 18813 1 242 . 1 1 41 41 LEU C C 13 174.774 0.15 . 1 . . . . 45 L C . 18813 1 243 . 1 1 41 41 LEU CA C 13 53.487 0.15 . 1 . . . . 45 L CA . 18813 1 244 . 1 1 41 41 LEU CB C 13 41.730 0.15 . 1 . . . . 45 L CB . 18813 1 245 . 1 1 41 41 LEU CD1 C 13 25.510 0.15 . 2 . . . . 45 L CD1 . 18813 1 246 . 1 1 41 41 LEU CD2 C 13 22.451 0.15 . 2 . . . . 45 L CD2 . 18813 1 247 . 1 1 41 41 LEU N N 15 123.389 0.15 . 1 . . . . 45 L N . 18813 1 248 . 1 1 42 42 LEU H H 1 8.063 0.05 . 1 . . . . 46 L H . 18813 1 249 . 1 1 42 42 LEU HA H 1 5.044 0.05 . 1 . . . . 46 L HA . 18813 1 250 . 1 1 42 42 LEU HB2 H 1 1.112 0.05 . 2 . . . . 46 L HB2 . 18813 1 251 . 1 1 42 42 LEU HB3 H 1 1.817 0.05 . 2 . . . . 46 L HB3 . 18813 1 252 . 1 1 42 42 LEU HG H 1 1.627 0.05 . 1 . . . . 46 L HG . 18813 1 253 . 1 1 42 42 LEU HD11 H 1 0.685 0.05 . 2 . . . . 46 L QD1 . 18813 1 254 . 1 1 42 42 LEU HD12 H 1 0.685 0.05 . 2 . . . . 46 L QD1 . 18813 1 255 . 1 1 42 42 LEU HD13 H 1 0.685 0.05 . 2 . . . . 46 L QD1 . 18813 1 256 . 1 1 42 42 LEU HD21 H 1 0.846 0.05 . 2 . . . . 46 L QD2 . 18813 1 257 . 1 1 42 42 LEU HD22 H 1 0.846 0.05 . 2 . . . . 46 L QD2 . 18813 1 258 . 1 1 42 42 LEU HD23 H 1 0.846 0.05 . 2 . . . . 46 L QD2 . 18813 1 259 . 1 1 42 42 LEU C C 13 176.146 0.15 . 1 . . . . 46 L C . 18813 1 260 . 1 1 42 42 LEU CA C 13 53.555 0.15 . 1 . . . . 46 L CA . 18813 1 261 . 1 1 42 42 LEU CB C 13 44.512 0.15 . 1 . . . . 46 L CB . 18813 1 262 . 1 1 42 42 LEU CD1 C 13 23.483 0.15 . 2 . . . . 46 L CD1 . 18813 1 263 . 1 1 42 42 LEU CD2 C 13 25.602 0.15 . 2 . . . . 46 L CD2 . 18813 1 264 . 1 1 42 42 LEU N N 15 118.025 0.15 . 1 . . . . 46 L N . 18813 1 265 . 1 1 43 43 TYR H H 1 8.839 0.05 . 1 . . . . 47 Y H . 18813 1 266 . 1 1 43 43 TYR HA H 1 4.744 0.05 . 1 . . . . 47 Y HA . 18813 1 267 . 1 1 43 43 TYR HB2 H 1 2.557 0.05 . 2 . . . . 47 Y HB2 . 18813 1 268 . 1 1 43 43 TYR HB3 H 1 3.189 0.05 . 2 . . . . 47 Y HB3 . 18813 1 269 . 1 1 43 43 TYR HD1 H 1 6.903 0.05 . 4 . . . . 47 Y HD1 . 18813 1 270 . 1 1 43 43 TYR C C 13 174.820 0.15 . 1 . . . . 47 Y C . 18813 1 271 . 1 1 43 43 TYR CA C 13 57.106 0.15 . 1 . . . . 47 Y CA . 18813 1 272 . 1 1 43 43 TYR CB C 13 42.610 0.15 . 1 . . . . 47 Y CB . 18813 1 273 . 1 1 43 43 TYR CD1 C 13 133.729 0.15 . 4 . . . . 47 Y CD1 . 18813 1 274 . 1 1 43 43 TYR N N 15 118.063 0.15 . 1 . . . . 47 Y N . 18813 1 275 . 1 1 44 44 LEU H H 1 9.134 0.05 . 1 . . . . 48 L H . 18813 1 276 . 1 1 44 44 LEU HA H 1 4.900 0.05 . 1 . . . . 48 L HA . 18813 1 277 . 1 1 44 44 LEU HB2 H 1 1.383 0.05 . 2 . . . . 48 L HB2 . 18813 1 278 . 1 1 44 44 LEU HB3 H 1 1.753 0.05 . 2 . . . . 48 L HB3 . 18813 1 279 . 1 1 44 44 LEU HG H 1 1.535 0.05 . 1 . . . . 48 L HG . 18813 1 280 . 1 1 44 44 LEU HD11 H 1 0.831 0.05 . 2 . . . . 48 L QD1 . 18813 1 281 . 1 1 44 44 LEU HD12 H 1 0.831 0.05 . 2 . . . . 48 L QD1 . 18813 1 282 . 1 1 44 44 LEU HD13 H 1 0.831 0.05 . 2 . . . . 48 L QD1 . 18813 1 283 . 1 1 44 44 LEU C C 13 176.600 0.15 . 1 . . . . 48 L C . 18813 1 284 . 1 1 44 44 LEU CA C 13 55.248 0.15 . 1 . . . . 48 L CA . 18813 1 285 . 1 1 44 44 LEU CB C 13 43.206 0.15 . 1 . . . . 48 L CB . 18813 1 286 . 1 1 44 44 LEU CD1 C 13 24.175 0.15 . 2 . . . . 48 L CD1 . 18813 1 287 . 1 1 44 44 LEU N N 15 124.866 0.15 . 1 . . . . 48 L N . 18813 1 288 . 1 1 45 45 GLY H H 1 9.185 0.05 . 1 . . . . 49 G H . 18813 1 289 . 1 1 45 45 GLY HA2 H 1 2.989 0.05 . 2 . . . . 49 G HA2 . 18813 1 290 . 1 1 45 45 GLY HA3 H 1 4.638 0.05 . 2 . . . . 49 G HA3 . 18813 1 291 . 1 1 45 45 GLY C C 13 171.682 0.15 . 1 . . . . 49 G C . 18813 1 292 . 1 1 45 45 GLY CA C 13 45.113 0.15 . 1 . . . . 49 G CA . 18813 1 293 . 1 1 45 45 GLY N N 15 112.027 0.15 . 1 . . . . 49 G N . 18813 1 294 . 1 1 46 46 THR H H 1 8.542 0.05 . 1 . . . . 50 T H . 18813 1 295 . 1 1 46 46 THR HA H 1 5.238 0.05 . 1 . . . . 50 T HA . 18813 1 296 . 1 1 46 46 THR HB H 1 3.550 0.05 . 1 . . . . 50 T HB . 18813 1 297 . 1 1 46 46 THR HG21 H 1 1.018 0.05 . 1 . . . . 50 T QG2 . 18813 1 298 . 1 1 46 46 THR HG22 H 1 1.018 0.05 . 1 . . . . 50 T QG2 . 18813 1 299 . 1 1 46 46 THR HG23 H 1 1.018 0.05 . 1 . . . . 50 T QG2 . 18813 1 300 . 1 1 46 46 THR C C 13 174.815 0.15 . 1 . . . . 50 T C . 18813 1 301 . 1 1 46 46 THR CA C 13 60.547 0.15 . 1 . . . . 50 T CA . 18813 1 302 . 1 1 46 46 THR CB C 13 71.981 0.15 . 1 . . . . 50 T CB . 18813 1 303 . 1 1 46 46 THR CG2 C 13 21.363 0.15 . 1 . . . . 50 T CG2 . 18813 1 304 . 1 1 46 46 THR N N 15 115.417 0.15 . 1 . . . . 50 T N . 18813 1 305 . 1 1 47 47 ILE H H 1 8.718 0.05 . 1 . . . . 51 I H . 18813 1 306 . 1 1 47 47 ILE HA H 1 3.809 0.05 . 1 . . . . 51 I HA . 18813 1 307 . 1 1 47 47 ILE HB H 1 2.140 0.05 . 1 . . . . 51 I HB . 18813 1 308 . 1 1 47 47 ILE HG12 H 1 1.625 0.05 . 2 . . . . 51 I HG12 . 18813 1 309 . 1 1 47 47 ILE HG13 H 1 0.781 0.05 . 2 . . . . 51 I HG13 . 18813 1 310 . 1 1 47 47 ILE HG21 H 1 0.630 0.05 . 1 . . . . 51 I QG2 . 18813 1 311 . 1 1 47 47 ILE HG22 H 1 0.630 0.05 . 1 . . . . 51 I QG2 . 18813 1 312 . 1 1 47 47 ILE HG23 H 1 0.630 0.05 . 1 . . . . 51 I QG2 . 18813 1 313 . 1 1 47 47 ILE HD11 H 1 0.773 0.05 . 1 . . . . 51 I QD1 . 18813 1 314 . 1 1 47 47 ILE HD12 H 1 0.773 0.05 . 1 . . . . 51 I QD1 . 18813 1 315 . 1 1 47 47 ILE HD13 H 1 0.773 0.05 . 1 . . . . 51 I QD1 . 18813 1 316 . 1 1 47 47 ILE C C 13 176.312 0.15 . 1 . . . . 51 I C . 18813 1 317 . 1 1 47 47 ILE CA C 13 63.181 0.15 . 1 . . . . 51 I CA . 18813 1 318 . 1 1 47 47 ILE CB C 13 37.011 0.15 . 1 . . . . 51 I CB . 18813 1 319 . 1 1 47 47 ILE CG1 C 13 28.451 0.15 . 1 . . . . 51 I CG1 . 18813 1 320 . 1 1 47 47 ILE CG2 C 13 19.336 0.15 . 1 . . . . 51 I CG2 . 18813 1 321 . 1 1 47 47 ILE CD1 C 13 14.722 0.15 . 1 . . . . 51 I CD1 . 18813 1 322 . 1 1 47 47 ILE N N 15 125.736 0.15 . 1 . . . . 51 I N . 18813 1 323 . 1 1 48 48 LYS H H 1 9.406 0.05 . 1 . . . . 52 K H . 18813 1 324 . 1 1 48 48 LYS HA H 1 4.590 0.05 . 1 . . . . 52 K HA . 18813 1 325 . 1 1 48 48 LYS HB2 H 1 1.440 0.05 . 2 . . . . 52 K HB2 . 18813 1 326 . 1 1 48 48 LYS HB3 H 1 1.724 0.05 . 2 . . . . 52 K HB3 . 18813 1 327 . 1 1 48 48 LYS HG2 H 1 1.411 0.05 . 2 . . . . 52 K HG2 . 18813 1 328 . 1 1 48 48 LYS C C 13 176.199 0.15 . 1 . . . . 52 K C . 18813 1 329 . 1 1 48 48 LYS CA C 13 54.585 0.15 . 1 . . . . 52 K CA . 18813 1 330 . 1 1 48 48 LYS CB C 13 32.357 0.15 . 1 . . . . 52 K CB . 18813 1 331 . 1 1 48 48 LYS CG C 13 23.758 0.15 . 1 . . . . 52 K CG . 18813 1 332 . 1 1 48 48 LYS N N 15 128.114 0.15 . 1 . . . . 52 K N . 18813 1 333 . 1 1 49 49 LYS H H 1 7.380 0.05 . 1 . . . . 53 K H . 18813 1 334 . 1 1 49 49 LYS HA H 1 4.646 0.05 . 1 . . . . 53 K HA . 18813 1 335 . 1 1 49 49 LYS HB2 H 1 1.637 0.05 . 2 . . . . 53 K HB2 . 18813 1 336 . 1 1 49 49 LYS HG2 H 1 1.287 0.05 . 2 . . . . 53 K HG2 . 18813 1 337 . 1 1 49 49 LYS HD2 H 1 1.677 0.05 . 2 . . . . 53 K HD2 . 18813 1 338 . 1 1 49 49 LYS HE2 H 1 2.928 0.05 . 2 . . . . 53 K HE2 . 18813 1 339 . 1 1 49 49 LYS C C 13 174.789 0.15 . 1 . . . . 53 K C . 18813 1 340 . 1 1 49 49 LYS CA C 13 55.587 0.15 . 1 . . . . 53 K CA . 18813 1 341 . 1 1 49 49 LYS CB C 13 37.016 0.15 . 1 . . . . 53 K CB . 18813 1 342 . 1 1 49 49 LYS CG C 13 24.853 0.15 . 1 . . . . 53 K CG . 18813 1 343 . 1 1 49 49 LYS CD C 13 28.772 0.15 . 1 . . . . 53 K CD . 18813 1 344 . 1 1 49 49 LYS CE C 13 42.152 0.15 . 1 . . . . 53 K CE . 18813 1 345 . 1 1 49 49 LYS N N 15 116.526 0.15 . 1 . . . . 53 K N . 18813 1 346 . 1 1 50 50 VAL H H 1 9.547 0.05 . 1 . . . . 54 V H . 18813 1 347 . 1 1 50 50 VAL HA H 1 4.501 0.05 . 1 . . . . 54 V HA . 18813 1 348 . 1 1 50 50 VAL HB H 1 2.227 0.05 . 1 . . . . 54 V HB . 18813 1 349 . 1 1 50 50 VAL HG11 H 1 1.174 0.05 . 2 . . . . 54 V QG1 . 18813 1 350 . 1 1 50 50 VAL HG12 H 1 1.174 0.05 . 2 . . . . 54 V QG1 . 18813 1 351 . 1 1 50 50 VAL HG13 H 1 1.174 0.05 . 2 . . . . 54 V QG1 . 18813 1 352 . 1 1 50 50 VAL HG21 H 1 0.841 0.05 . 2 . . . . 54 V QG2 . 18813 1 353 . 1 1 50 50 VAL HG22 H 1 0.841 0.05 . 2 . . . . 54 V QG2 . 18813 1 354 . 1 1 50 50 VAL HG23 H 1 0.841 0.05 . 2 . . . . 54 V QG2 . 18813 1 355 . 1 1 50 50 VAL C C 13 174.378 0.15 . 1 . . . . 54 V C . 18813 1 356 . 1 1 50 50 VAL CA C 13 62.428 0.15 . 1 . . . . 54 V CA . 18813 1 357 . 1 1 50 50 VAL CB C 13 34.101 0.15 . 1 . . . . 54 V CB . 18813 1 358 . 1 1 50 50 VAL CG1 C 13 22.336 0.15 . 2 . . . . 54 V CG1 . 18813 1 359 . 1 1 50 50 VAL CG2 C 13 21.498 0.15 . 2 . . . . 54 V CG2 . 18813 1 360 . 1 1 50 50 VAL N N 15 126.337 0.15 . 1 . . . . 54 V N . 18813 1 361 . 1 1 51 51 ASP H H 1 8.752 0.05 . 1 . . . . 55 D H . 18813 1 362 . 1 1 51 51 ASP HA H 1 5.133 0.05 . 1 . . . . 55 D HA . 18813 1 363 . 1 1 51 51 ASP HB2 H 1 2.364 0.05 . 2 . . . . 55 D HB2 . 18813 1 364 . 1 1 51 51 ASP HB3 H 1 3.099 0.05 . 2 . . . . 55 D HB3 . 18813 1 365 . 1 1 51 51 ASP C C 13 176.760 0.15 . 1 . . . . 55 D C . 18813 1 366 . 1 1 51 51 ASP CA C 13 52.720 0.15 . 1 . . . . 55 D CA . 18813 1 367 . 1 1 51 51 ASP CB C 13 41.776 0.15 . 1 . . . . 55 D CB . 18813 1 368 . 1 1 51 51 ASP N N 15 127.468 0.15 . 1 . . . . 55 D N . 18813 1 369 . 1 1 52 52 SER H H 1 9.100 0.05 . 1 . . . . 56 S H . 18813 1 370 . 1 1 52 52 SER HA H 1 4.462 0.05 . 1 . . . . 56 S HA . 18813 1 371 . 1 1 52 52 SER HB2 H 1 4.133 0.05 . 2 . . . . 56 S HB2 . 18813 1 372 . 1 1 52 52 SER C C 13 174.823 0.15 . 1 . . . . 56 S C . 18813 1 373 . 1 1 52 52 SER CA C 13 60.561 0.15 . 1 . . . . 56 S CA . 18813 1 374 . 1 1 52 52 SER CB C 13 63.165 0.15 . 1 . . . . 56 S CB . 18813 1 375 . 1 1 52 52 SER N N 15 120.605 0.15 . 1 . . . . 56 S N . 18813 1 376 . 1 1 53 53 ALA H H 1 8.276 0.05 . 1 . . . . 57 A H . 18813 1 377 . 1 1 53 53 ALA HA H 1 4.247 0.05 . 1 . . . . 57 A HA . 18813 1 378 . 1 1 53 53 ALA HB1 H 1 1.476 0.05 . 1 . . . . 57 A QB . 18813 1 379 . 1 1 53 53 ALA HB2 H 1 1.476 0.05 . 1 . . . . 57 A QB . 18813 1 380 . 1 1 53 53 ALA HB3 H 1 1.476 0.05 . 1 . . . . 57 A QB . 18813 1 381 . 1 1 53 53 ALA C C 13 179.458 0.15 . 1 . . . . 57 A C . 18813 1 382 . 1 1 53 53 ALA CA C 13 54.422 0.15 . 1 . . . . 57 A CA . 18813 1 383 . 1 1 53 53 ALA CB C 13 18.483 0.15 . 1 . . . . 57 A CB . 18813 1 384 . 1 1 53 53 ALA N N 15 124.749 0.15 . 1 . . . . 57 A N . 18813 1 385 . 1 1 54 54 ARG H H 1 7.391 0.05 . 1 . . . . 58 R H . 18813 1 386 . 1 1 54 54 ARG HA H 1 4.109 0.05 . 1 . . . . 58 R HA . 18813 1 387 . 1 1 54 54 ARG HB2 H 1 1.296 0.05 . 2 . . . . 58 R HB2 . 18813 1 388 . 1 1 54 54 ARG HB3 H 1 1.756 0.05 . 2 . . . . 58 R HB3 . 18813 1 389 . 1 1 54 54 ARG HD2 H 1 3.069 0.05 . 2 . . . . 58 R HD2 . 18813 1 390 . 1 1 54 54 ARG C C 13 174.663 0.15 . 1 . . . . 58 R C . 18813 1 391 . 1 1 54 54 ARG CA C 13 55.423 0.15 . 1 . . . . 58 R CA . 18813 1 392 . 1 1 54 54 ARG CB C 13 31.840 0.15 . 1 . . . . 58 R CB . 18813 1 393 . 1 1 54 54 ARG CD C 13 43.507 0.15 . 1 . . . . 58 R CD . 18813 1 394 . 1 1 54 54 ARG N N 15 114.760 0.15 . 1 . . . . 58 R N . 18813 1 395 . 1 1 55 55 GLU H H 1 7.189 0.05 . 1 . . . . 59 E H . 18813 1 396 . 1 1 55 55 GLU HA H 1 1.571 0.05 . 1 . . . . 59 E HA . 18813 1 397 . 1 1 55 55 GLU HB2 H 1 1.792 0.05 . 2 . . . . 59 E HB2 . 18813 1 398 . 1 1 55 55 GLU HB3 H 1 1.047 0.05 . 2 . . . . 59 E HB3 . 18813 1 399 . 1 1 55 55 GLU HG2 H 1 1.597 0.05 . 2 . . . . 59 E HG2 . 18813 1 400 . 1 1 55 55 GLU HG3 H 1 0.788 0.05 . 2 . . . . 59 E HG3 . 18813 1 401 . 1 1 55 55 GLU C C 13 175.062 0.15 . 1 . . . . 59 E C . 18813 1 402 . 1 1 55 55 GLU CA C 13 56.705 0.15 . 1 . . . . 59 E CA . 18813 1 403 . 1 1 55 55 GLU CB C 13 25.496 0.15 . 1 . . . . 59 E CB . 18813 1 404 . 1 1 55 55 GLU CG C 13 36.434 0.15 . 1 . . . . 59 E CG . 18813 1 405 . 1 1 55 55 GLU N N 15 115.955 0.15 . 1 . . . . 59 E N . 18813 1 406 . 1 1 56 56 VAL H H 1 7.453 0.05 . 1 . . . . 60 V H . 18813 1 407 . 1 1 56 56 VAL HA H 1 5.117 0.05 . 1 . . . . 60 V HA . 18813 1 408 . 1 1 56 56 VAL HB H 1 1.861 0.05 . 1 . . . . 60 V HB . 18813 1 409 . 1 1 56 56 VAL HG11 H 1 0.817 0.05 . 2 . . . . 60 V QG1 . 18813 1 410 . 1 1 56 56 VAL HG12 H 1 0.817 0.05 . 2 . . . . 60 V QG1 . 18813 1 411 . 1 1 56 56 VAL HG13 H 1 0.817 0.05 . 2 . . . . 60 V QG1 . 18813 1 412 . 1 1 56 56 VAL C C 13 175.746 0.15 . 1 . . . . 60 V C . 18813 1 413 . 1 1 56 56 VAL CA C 13 59.254 0.15 . 1 . . . . 60 V CA . 18813 1 414 . 1 1 56 56 VAL CB C 13 37.042 0.15 . 1 . . . . 60 V CB . 18813 1 415 . 1 1 56 56 VAL CG1 C 13 21.592 0.15 . 2 . . . . 60 V CG1 . 18813 1 416 . 1 1 56 56 VAL N N 15 111.441 0.15 . 1 . . . . 60 V N . 18813 1 417 . 1 1 57 57 CYS H H 1 9.391 0.05 . 1 . . . . 61 C H . 18813 1 418 . 1 1 57 57 CYS HA H 1 5.396 0.05 . 1 . . . . 61 C HA . 18813 1 419 . 1 1 57 57 CYS HB2 H 1 2.507 0.05 . 2 . . . . 61 C HB2 . 18813 1 420 . 1 1 57 57 CYS HB3 H 1 2.962 0.05 . 2 . . . . 61 C HB3 . 18813 1 421 . 1 1 57 57 CYS C C 13 172.997 0.15 . 1 . . . . 61 C C . 18813 1 422 . 1 1 57 57 CYS CA C 13 57.111 0.15 . 1 . . . . 61 C CA . 18813 1 423 . 1 1 57 57 CYS CB C 13 32.631 0.15 . 1 . . . . 61 C CB . 18813 1 424 . 1 1 57 57 CYS N N 15 118.835 0.15 . 1 . . . . 61 C N . 18813 1 425 . 1 1 58 58 LEU H H 1 8.674 0.05 . 1 . . . . 62 L H . 18813 1 426 . 1 1 58 58 LEU HA H 1 4.764 0.05 . 1 . . . . 62 L HA . 18813 1 427 . 1 1 58 58 LEU HB2 H 1 1.275 0.05 . 2 . . . . 62 L HB2 . 18813 1 428 . 1 1 58 58 LEU HB3 H 1 1.745 0.05 . 2 . . . . 62 L HB3 . 18813 1 429 . 1 1 58 58 LEU HD11 H 1 0.742 0.05 . 2 . . . . 62 L QD1 . 18813 1 430 . 1 1 58 58 LEU HD12 H 1 0.742 0.05 . 2 . . . . 62 L QD1 . 18813 1 431 . 1 1 58 58 LEU HD13 H 1 0.742 0.05 . 2 . . . . 62 L QD1 . 18813 1 432 . 1 1 58 58 LEU CA C 13 54.947 0.15 . 1 . . . . 62 L CA . 18813 1 433 . 1 1 58 58 LEU CB C 13 43.781 0.15 . 1 . . . . 62 L CB . 18813 1 434 . 1 1 58 58 LEU CD1 C 13 22.892 0.15 . 2 . . . . 62 L CD1 . 18813 1 435 . 1 1 58 58 LEU N N 15 125.001 0.15 . 1 . . . . 62 L N . 18813 1 436 . 1 1 59 59 VAL H H 1 9.162 0.05 . 1 . . . . 63 V H . 18813 1 437 . 1 1 59 59 VAL HA H 1 4.329 0.05 . 1 . . . . 63 V HA . 18813 1 438 . 1 1 59 59 VAL HB H 1 1.708 0.05 . 1 . . . . 63 V HB . 18813 1 439 . 1 1 59 59 VAL HG11 H 1 0.637 0.05 . 2 . . . . 63 V QG1 . 18813 1 440 . 1 1 59 59 VAL HG12 H 1 0.637 0.05 . 2 . . . . 63 V QG1 . 18813 1 441 . 1 1 59 59 VAL HG13 H 1 0.637 0.05 . 2 . . . . 63 V QG1 . 18813 1 442 . 1 1 59 59 VAL HG21 H 1 -0.178 0.05 . 2 . . . . 63 V QG2 . 18813 1 443 . 1 1 59 59 VAL HG22 H 1 -0.178 0.05 . 2 . . . . 63 V QG2 . 18813 1 444 . 1 1 59 59 VAL HG23 H 1 -0.178 0.05 . 2 . . . . 63 V QG2 . 18813 1 445 . 1 1 59 59 VAL C C 13 172.896 0.15 . 1 . . . . 63 V C . 18813 1 446 . 1 1 59 59 VAL CA C 13 61.228 0.15 . 1 . . . . 63 V CA . 18813 1 447 . 1 1 59 59 VAL CB C 13 34.245 0.15 . 1 . . . . 63 V CB . 18813 1 448 . 1 1 59 59 VAL CG1 C 13 22.624 0.15 . 2 . . . . 63 V CG1 . 18813 1 449 . 1 1 59 59 VAL CG2 C 13 21.143 0.15 . 2 . . . . 63 V CG2 . 18813 1 450 . 1 1 59 59 VAL N N 15 130.948 0.15 . 1 . . . . 63 V N . 18813 1 451 . 1 1 60 60 GLN H H 1 8.713 0.05 . 1 . . . . 64 Q H . 18813 1 452 . 1 1 60 60 GLN HA H 1 5.388 0.05 . 1 . . . . 64 Q HA . 18813 1 453 . 1 1 60 60 GLN HB2 H 1 1.727 0.05 . 2 . . . . 64 Q HB2 . 18813 1 454 . 1 1 60 60 GLN HB3 H 1 1.907 0.05 . 2 . . . . 64 Q HB3 . 18813 1 455 . 1 1 60 60 GLN HG2 H 1 2.102 0.05 . 2 . . . . 64 Q HG2 . 18813 1 456 . 1 1 60 60 GLN HG3 H 1 2.512 0.05 . 2 . . . . 64 Q HG3 . 18813 1 457 . 1 1 60 60 GLN HE21 H 1 7.660 0.05 . 2 . . . . 64 Q HE21 . 18813 1 458 . 1 1 60 60 GLN HE22 H 1 6.798 0.05 . 2 . . . . 64 Q HE22 . 18813 1 459 . 1 1 60 60 GLN C C 13 176.083 0.15 . 1 . . . . 64 Q C . 18813 1 460 . 1 1 60 60 GLN CA C 13 53.442 0.15 . 1 . . . . 64 Q CA . 18813 1 461 . 1 1 60 60 GLN CB C 13 31.788 0.15 . 1 . . . . 64 Q CB . 18813 1 462 . 1 1 60 60 GLN CG C 13 33.868 0.15 . 1 . . . . 64 Q CG . 18813 1 463 . 1 1 60 60 GLN N N 15 125.317 0.15 . 1 . . . . 64 Q N . 18813 1 464 . 1 1 61 61 PHE H H 1 9.101 0.05 . 1 . . . . 65 F H . 18813 1 465 . 1 1 61 61 PHE HA H 1 4.986 0.05 . 1 . . . . 65 F HA . 18813 1 466 . 1 1 61 61 PHE HB2 H 1 2.939 0.05 . 2 . . . . 65 F HB2 . 18813 1 467 . 1 1 61 61 PHE HB3 H 1 3.528 0.05 . 2 . . . . 65 F HB3 . 18813 1 468 . 1 1 61 61 PHE HD1 H 1 7.383 0.05 . 4 . . . . 65 F HD1 . 18813 1 469 . 1 1 61 61 PHE HE1 H 1 7.170 0.05 . 4 . . . . 65 F HE1 . 18813 1 470 . 1 1 61 61 PHE HZ H 1 6.862 0.05 . 4 . . . . 65 F HZ . 18813 1 471 . 1 1 61 61 PHE C C 13 177.435 0.15 . 1 . . . . 65 F C . 18813 1 472 . 1 1 61 61 PHE CA C 13 58.748 0.15 . 1 . . . . 65 F CA . 18813 1 473 . 1 1 61 61 PHE CB C 13 39.745 0.15 . 1 . . . . 65 F CB . 18813 1 474 . 1 1 61 61 PHE CD1 C 13 132.850 0.15 . 4 . . . . 65 F CD1 . 18813 1 475 . 1 1 61 61 PHE CE1 C 13 131.015 0.15 . 4 . . . . 65 F CE1 . 18813 1 476 . 1 1 61 61 PHE CZ C 13 128.198 0.15 . 4 . . . . 65 F CZ . 18813 1 477 . 1 1 61 61 PHE N N 15 126.899 0.15 . 1 . . . . 65 F N . 18813 1 478 . 1 1 62 62 GLU H H 1 9.778 0.05 . 1 . . . . 66 E H . 18813 1 479 . 1 1 62 62 GLU HA H 1 4.145 0.05 . 1 . . . . 66 E HA . 18813 1 480 . 1 1 62 62 GLU HB2 H 1 2.169 0.05 . 2 . . . . 66 E HB2 . 18813 1 481 . 1 1 62 62 GLU HB3 H 1 2.213 0.05 . 2 . . . . 66 E HB3 . 18813 1 482 . 1 1 62 62 GLU HG2 H 1 2.312 0.05 . 2 . . . . 66 E HG2 . 18813 1 483 . 1 1 62 62 GLU HG3 H 1 2.575 0.05 . 2 . . . . 66 E HG3 . 18813 1 484 . 1 1 62 62 GLU C C 13 175.818 0.15 . 1 . . . . 66 E C . 18813 1 485 . 1 1 62 62 GLU CA C 13 59.901 0.15 . 1 . . . . 66 E CA . 18813 1 486 . 1 1 62 62 GLU CB C 13 31.003 0.15 . 1 . . . . 66 E CB . 18813 1 487 . 1 1 62 62 GLU CG C 13 37.954 0.15 . 1 . . . . 66 E CG . 18813 1 488 . 1 1 62 62 GLU N N 15 119.848 0.15 . 1 . . . . 66 E N . 18813 1 489 . 1 1 63 63 ASP H H 1 7.934 0.05 . 1 . . . . 67 D H . 18813 1 490 . 1 1 63 63 ASP HA H 1 4.492 0.05 . 1 . . . . 67 D HA . 18813 1 491 . 1 1 63 63 ASP HB2 H 1 2.302 0.05 . 2 . . . . 67 D HB2 . 18813 1 492 . 1 1 63 63 ASP HB3 H 1 3.076 0.05 . 2 . . . . 67 D HB3 . 18813 1 493 . 1 1 63 63 ASP C C 13 176.079 0.15 . 1 . . . . 67 D C . 18813 1 494 . 1 1 63 63 ASP CA C 13 52.954 0.15 . 1 . . . . 67 D CA . 18813 1 495 . 1 1 63 63 ASP CB C 13 40.342 0.15 . 1 . . . . 67 D CB . 18813 1 496 . 1 1 63 63 ASP N N 15 115.699 0.15 . 1 . . . . 67 D N . 18813 1 497 . 1 1 64 64 ASP H H 1 8.236 0.05 . 1 . . . . 68 D H . 18813 1 498 . 1 1 64 64 ASP HA H 1 4.250 0.05 . 1 . . . . 68 D HA . 18813 1 499 . 1 1 64 64 ASP HB2 H 1 2.866 0.05 . 2 . . . . 68 D HB2 . 18813 1 500 . 1 1 64 64 ASP HB3 H 1 3.144 0.05 . 2 . . . . 68 D HB3 . 18813 1 501 . 1 1 64 64 ASP C C 13 175.086 0.15 . 1 . . . . 68 D C . 18813 1 502 . 1 1 64 64 ASP CA C 13 57.122 0.15 . 1 . . . . 68 D CA . 18813 1 503 . 1 1 64 64 ASP CB C 13 38.728 0.15 . 1 . . . . 68 D CB . 18813 1 504 . 1 1 64 64 ASP N N 15 113.566 0.15 . 1 . . . . 68 D N . 18813 1 505 . 1 1 65 65 SER H H 1 8.067 0.05 . 1 . . . . 69 S H . 18813 1 506 . 1 1 65 65 SER HA H 1 4.142 0.05 . 1 . . . . 69 S HA . 18813 1 507 . 1 1 65 65 SER HB2 H 1 3.846 0.05 . 2 . . . . 69 S HB2 . 18813 1 508 . 1 1 65 65 SER C C 13 173.471 0.15 . 1 . . . . 69 S C . 18813 1 509 . 1 1 65 65 SER CA C 13 59.606 0.15 . 1 . . . . 69 S CA . 18813 1 510 . 1 1 65 65 SER CB C 13 63.982 0.15 . 1 . . . . 69 S CB . 18813 1 511 . 1 1 65 65 SER N N 15 117.657 0.15 . 1 . . . . 69 S N . 18813 1 512 . 1 1 66 66 GLN H H 1 8.014 0.05 . 1 . . . . 70 Q H . 18813 1 513 . 1 1 66 66 GLN HA H 1 5.797 0.05 . 1 . . . . 70 Q HA . 18813 1 514 . 1 1 66 66 GLN HB2 H 1 1.638 0.05 . 2 . . . . 70 Q HB2 . 18813 1 515 . 1 1 66 66 GLN HB3 H 1 1.727 0.05 . 2 . . . . 70 Q HB3 . 18813 1 516 . 1 1 66 66 GLN HG2 H 1 2.363 0.05 . 2 . . . . 70 Q HG2 . 18813 1 517 . 1 1 66 66 GLN HG3 H 1 1.847 0.05 . 2 . . . . 70 Q HG3 . 18813 1 518 . 1 1 66 66 GLN HE21 H 1 6.624 0.05 . 2 . . . . 70 Q HE21 . 18813 1 519 . 1 1 66 66 GLN HE22 H 1 7.509 0.05 . 2 . . . . 70 Q HE22 . 18813 1 520 . 1 1 66 66 GLN C C 13 175.146 0.15 . 1 . . . . 70 Q C . 18813 1 521 . 1 1 66 66 GLN CA C 13 54.174 0.15 . 1 . . . . 70 Q CA . 18813 1 522 . 1 1 66 66 GLN CB C 13 31.854 0.15 . 1 . . . . 70 Q CB . 18813 1 523 . 1 1 66 66 GLN CG C 13 33.830 0.15 . 1 . . . . 70 Q CG . 18813 1 524 . 1 1 66 66 GLN N N 15 117.461 0.15 . 1 . . . . 70 Q N . 18813 1 525 . 1 1 67 67 PHE H H 1 8.734 0.05 . 1 . . . . 71 F H . 18813 1 526 . 1 1 67 67 PHE HA H 1 4.933 0.05 . 1 . . . . 71 F HA . 18813 1 527 . 1 1 67 67 PHE HB2 H 1 2.803 0.05 . 2 . . . . 71 F HB2 . 18813 1 528 . 1 1 67 67 PHE HB3 H 1 3.571 0.05 . 2 . . . . 71 F HB3 . 18813 1 529 . 1 1 67 67 PHE HD1 H 1 7.349 0.05 . 4 . . . . 71 F HD1 . 18813 1 530 . 1 1 67 67 PHE HE1 H 1 7.170 0.05 . 4 . . . . 71 F HE1 . 18813 1 531 . 1 1 67 67 PHE CA C 13 56.906 0.15 . 1 . . . . 71 F CA . 18813 1 532 . 1 1 67 67 PHE CB C 13 45.107 0.15 . 1 . . . . 71 F CB . 18813 1 533 . 1 1 67 67 PHE CD1 C 13 132.259 0.15 . 4 . . . . 71 F CD1 . 18813 1 534 . 1 1 67 67 PHE N N 15 118.756 0.15 . 1 . . . . 71 F N . 18813 1 535 . 1 1 68 68 LEU H H 1 8.917 0.05 . 1 . . . . 72 L H . 18813 1 536 . 1 1 68 68 LEU HA H 1 5.089 0.05 . 1 . . . . 72 L HA . 18813 1 537 . 1 1 68 68 LEU HB2 H 1 1.239 0.05 . 2 . . . . 72 L HB2 . 18813 1 538 . 1 1 68 68 LEU HB3 H 1 1.879 0.05 . 2 . . . . 72 L HB3 . 18813 1 539 . 1 1 68 68 LEU HG H 1 1.705 0.05 . 1 . . . . 72 L HG . 18813 1 540 . 1 1 68 68 LEU HD11 H 1 0.796 0.05 . 2 . . . . 72 L QD1 . 18813 1 541 . 1 1 68 68 LEU HD12 H 1 0.796 0.05 . 2 . . . . 72 L QD1 . 18813 1 542 . 1 1 68 68 LEU HD13 H 1 0.796 0.05 . 2 . . . . 72 L QD1 . 18813 1 543 . 1 1 68 68 LEU HD21 H 1 0.945 0.05 . 2 . . . . 72 L QD2 . 18813 1 544 . 1 1 68 68 LEU HD22 H 1 0.945 0.05 . 2 . . . . 72 L QD2 . 18813 1 545 . 1 1 68 68 LEU HD23 H 1 0.945 0.05 . 2 . . . . 72 L QD2 . 18813 1 546 . 1 1 68 68 LEU C C 13 176.899 0.15 . 1 . . . . 72 L C . 18813 1 547 . 1 1 68 68 LEU CA C 13 54.762 0.15 . 1 . . . . 72 L CA . 18813 1 548 . 1 1 68 68 LEU CB C 13 42.246 0.15 . 1 . . . . 72 L CB . 18813 1 549 . 1 1 68 68 LEU CD2 C 13 23.009 0.15 . 2 . . . . 72 L CD2 . 18813 1 550 . 1 1 68 68 LEU N N 15 123.439 0.15 . 1 . . . . 72 L N . 18813 1 551 . 1 1 69 69 VAL H H 1 9.314 0.05 . 1 . . . . 73 V H . 18813 1 552 . 1 1 69 69 VAL HA H 1 4.437 0.05 . 1 . . . . 73 V HA . 18813 1 553 . 1 1 69 69 VAL HB H 1 1.911 0.05 . 1 . . . . 73 V HB . 18813 1 554 . 1 1 69 69 VAL HG11 H 1 1.343 0.05 . 2 . . . . 73 V QG1 . 18813 1 555 . 1 1 69 69 VAL HG12 H 1 1.343 0.05 . 2 . . . . 73 V QG1 . 18813 1 556 . 1 1 69 69 VAL HG13 H 1 1.343 0.05 . 2 . . . . 73 V QG1 . 18813 1 557 . 1 1 69 69 VAL HG21 H 1 1.156 0.05 . 2 . . . . 73 V QG2 . 18813 1 558 . 1 1 69 69 VAL HG22 H 1 1.156 0.05 . 2 . . . . 73 V QG2 . 18813 1 559 . 1 1 69 69 VAL HG23 H 1 1.156 0.05 . 2 . . . . 73 V QG2 . 18813 1 560 . 1 1 69 69 VAL C C 13 175.342 0.15 . 1 . . . . 73 V C . 18813 1 561 . 1 1 69 69 VAL CA C 13 61.171 0.15 . 1 . . . . 73 V CA . 18813 1 562 . 1 1 69 69 VAL CB C 13 36.232 0.15 . 1 . . . . 73 V CB . 18813 1 563 . 1 1 69 69 VAL CG1 C 13 22.707 0.15 . 2 . . . . 73 V CG1 . 18813 1 564 . 1 1 69 69 VAL CG2 C 13 21.465 0.15 . 2 . . . . 73 V CG2 . 18813 1 565 . 1 1 69 69 VAL N N 15 125.389 0.15 . 1 . . . . 73 V N . 18813 1 566 . 1 1 70 70 LEU H H 1 9.288 0.05 . 1 . . . . 74 L H . 18813 1 567 . 1 1 70 70 LEU HA H 1 4.645 0.05 . 1 . . . . 74 L HA . 18813 1 568 . 1 1 70 70 LEU HB2 H 1 1.900 0.05 . 2 . . . . 74 L HB2 . 18813 1 569 . 1 1 70 70 LEU HG H 1 1.950 0.05 . 1 . . . . 74 L HG . 18813 1 570 . 1 1 70 70 LEU HD11 H 1 0.987 0.05 . 2 . . . . 74 L QD1 . 18813 1 571 . 1 1 70 70 LEU HD12 H 1 0.987 0.05 . 2 . . . . 74 L QD1 . 18813 1 572 . 1 1 70 70 LEU HD13 H 1 0.987 0.05 . 2 . . . . 74 L QD1 . 18813 1 573 . 1 1 70 70 LEU C C 13 179.119 0.15 . 1 . . . . 74 L C . 18813 1 574 . 1 1 70 70 LEU CA C 13 56.138 0.15 . 1 . . . . 74 L CA . 18813 1 575 . 1 1 70 70 LEU CB C 13 42.169 0.15 . 1 . . . . 74 L CB . 18813 1 576 . 1 1 70 70 LEU CG C 13 27.594 0.15 . 1 . . . . 74 L CG . 18813 1 577 . 1 1 70 70 LEU CD1 C 13 25.810 0.15 . 2 . . . . 74 L CD1 . 18813 1 578 . 1 1 70 70 LEU N N 15 127.929 0.15 . 1 . . . . 74 L N . 18813 1 579 . 1 1 71 71 TRP H H 1 8.634 0.05 . 1 . . . . 75 W H . 18813 1 580 . 1 1 71 71 TRP HA H 1 4.291 0.05 . 1 . . . . 75 W HA . 18813 1 581 . 1 1 71 71 TRP HB2 H 1 3.197 0.05 . 2 . . . . 75 W HB2 . 18813 1 582 . 1 1 71 71 TRP HB3 H 1 3.303 0.05 . 2 . . . . 75 W HB3 . 18813 1 583 . 1 1 71 71 TRP HD1 H 1 6.702 0.05 . 4 . . . . 75 W HD1 . 18813 1 584 . 1 1 71 71 TRP HE1 H 1 8.205 0.05 . 1 . . . . 75 W HE1 . 18813 1 585 . 1 1 71 71 TRP HE3 H 1 7.533 0.05 . 4 . . . . 75 W HE3 . 18813 1 586 . 1 1 71 71 TRP HZ2 H 1 7.147 0.05 . 4 . . . . 75 W HH2 . 18813 1 587 . 1 1 71 71 TRP HZ3 H 1 7.221 0.05 . 4 . . . . 75 W HZ3 . 18813 1 588 . 1 1 71 71 TRP HH2 H 1 7.325 0.05 . 4 . . . . 75 W HZ2 . 18813 1 589 . 1 1 71 71 TRP C C 13 179.099 0.15 . 1 . . . . 75 W C . 18813 1 590 . 1 1 71 71 TRP CA C 13 59.411 0.15 . 1 . . . . 75 W CA . 18813 1 591 . 1 1 71 71 TRP CB C 13 28.939 0.15 . 1 . . . . 75 W CB . 18813 1 592 . 1 1 71 71 TRP CD1 C 13 122.541 0.15 . 4 . . . . 75 W CD1 . 18813 1 593 . 1 1 71 71 TRP CE3 C 13 121.368 0.15 . 4 . . . . 75 W CE3 . 18813 1 594 . 1 1 71 71 TRP CZ2 C 13 113.820 0.15 . 4 . . . . 75 W CH2 . 18813 1 595 . 1 1 71 71 TRP CZ3 C 13 123.093 0.15 . 4 . . . . 75 W CZ3 . 18813 1 596 . 1 1 71 71 TRP CH2 C 13 125.568 0.15 . 4 . . . . 75 W CZ2 . 18813 1 597 . 1 1 71 71 TRP N N 15 121.509 0.15 . 1 . . . . 75 W N . 18813 1 598 . 1 1 71 71 TRP NE1 N 15 125.191 0.15 . 1 . . . . 75 W NE1 . 18813 1 599 . 1 1 72 72 LYS H H 1 8.273 0.05 . 1 . . . . 76 K H . 18813 1 600 . 1 1 72 72 LYS HA H 1 4.323 0.05 . 1 . . . . 76 K HA . 18813 1 601 . 1 1 72 72 LYS HB2 H 1 1.914 0.05 . 2 . . . . 76 K HB2 . 18813 1 602 . 1 1 72 72 LYS HG2 H 1 1.336 0.05 . 2 . . . . 76 K HG2 . 18813 1 603 . 1 1 72 72 LYS HG3 H 1 1.452 0.05 . 2 . . . . 76 K HG3 . 18813 1 604 . 1 1 72 72 LYS HE2 H 1 2.979 0.05 . 2 . . . . 76 K HE2 . 18813 1 605 . 1 1 72 72 LYS HE3 H 1 3.023 0.05 . 2 . . . . 76 K HE3 . 18813 1 606 . 1 1 72 72 LYS C C 13 176.087 0.15 . 1 . . . . 76 K C . 18813 1 607 . 1 1 72 72 LYS CA C 13 58.338 0.15 . 1 . . . . 76 K CA . 18813 1 608 . 1 1 72 72 LYS CB C 13 31.440 0.15 . 1 . . . . 76 K CB . 18813 1 609 . 1 1 72 72 LYS CE C 13 42.187 0.15 . 1 . . . . 76 K CE . 18813 1 610 . 1 1 72 72 LYS N N 15 113.979 0.15 . 1 . . . . 76 K N . 18813 1 611 . 1 1 73 73 ASP H H 1 7.954 0.05 . 1 . . . . 77 D H . 18813 1 612 . 1 1 73 73 ASP HA H 1 5.024 0.05 . 1 . . . . 77 D HA . 18813 1 613 . 1 1 73 73 ASP HB2 H 1 2.839 0.05 . 2 . . . . 77 D HB2 . 18813 1 614 . 1 1 73 73 ASP HB3 H 1 3.389 0.05 . 2 . . . . 77 D HB3 . 18813 1 615 . 1 1 73 73 ASP C C 13 174.603 0.15 . 1 . . . . 77 D C . 18813 1 616 . 1 1 73 73 ASP CA C 13 54.805 0.15 . 1 . . . . 77 D CA . 18813 1 617 . 1 1 73 73 ASP CB C 13 42.768 0.15 . 1 . . . . 77 D CB . 18813 1 618 . 1 1 73 73 ASP N N 15 119.992 0.15 . 1 . . . . 77 D N . 18813 1 619 . 1 1 74 74 ILE H H 1 7.716 0.05 . 1 . . . . 78 I H . 18813 1 620 . 1 1 74 74 ILE HA H 1 4.738 0.05 . 1 . . . . 78 I HA . 18813 1 621 . 1 1 74 74 ILE HB H 1 1.775 0.05 . 1 . . . . 78 I HB . 18813 1 622 . 1 1 74 74 ILE HG12 H 1 1.960 0.05 . 2 . . . . 78 I HG12 . 18813 1 623 . 1 1 74 74 ILE HG13 H 1 0.655 0.05 . 2 . . . . 78 I HG13 . 18813 1 624 . 1 1 74 74 ILE HG21 H 1 0.626 0.05 . 1 . . . . 78 I QG2 . 18813 1 625 . 1 1 74 74 ILE HG22 H 1 0.626 0.05 . 1 . . . . 78 I QG2 . 18813 1 626 . 1 1 74 74 ILE HG23 H 1 0.626 0.05 . 1 . . . . 78 I QG2 . 18813 1 627 . 1 1 74 74 ILE HD11 H 1 0.695 0.05 . 1 . . . . 78 I QD1 . 18813 1 628 . 1 1 74 74 ILE HD12 H 1 0.695 0.05 . 1 . . . . 78 I QD1 . 18813 1 629 . 1 1 74 74 ILE HD13 H 1 0.695 0.05 . 1 . . . . 78 I QD1 . 18813 1 630 . 1 1 74 74 ILE C C 13 174.944 0.15 . 1 . . . . 78 I C . 18813 1 631 . 1 1 74 74 ILE CA C 13 61.210 0.15 . 1 . . . . 78 I CA . 18813 1 632 . 1 1 74 74 ILE CB C 13 40.164 0.15 . 1 . . . . 78 I CB . 18813 1 633 . 1 1 74 74 ILE CG1 C 13 28.494 0.15 . 1 . . . . 78 I CG1 . 18813 1 634 . 1 1 74 74 ILE CG2 C 13 18.867 0.15 . 1 . . . . 78 I CG2 . 18813 1 635 . 1 1 74 74 ILE CD1 C 13 14.538 0.15 . 1 . . . . 78 I CD1 . 18813 1 636 . 1 1 74 74 ILE N N 15 121.009 0.15 . 1 . . . . 78 I N . 18813 1 637 . 1 1 75 75 SER H H 1 8.919 0.05 . 1 . . . . 79 S H . 18813 1 638 . 1 1 75 75 SER HA H 1 4.974 0.05 . 1 . . . . 79 S HA . 18813 1 639 . 1 1 75 75 SER HB2 H 1 3.668 0.05 . 2 . . . . 79 S HB2 . 18813 1 640 . 1 1 75 75 SER HB3 H 1 3.827 0.05 . 2 . . . . 79 S HB3 . 18813 1 641 . 1 1 75 75 SER CA C 13 55.362 0.15 . 1 . . . . 79 S CA . 18813 1 642 . 1 1 75 75 SER CB C 13 64.648 0.15 . 1 . . . . 79 S CB . 18813 1 643 . 1 1 75 75 SER N N 15 122.355 0.15 . 1 . . . . 79 S N . 18813 1 644 . 1 1 76 76 PRO HA H 1 4.259 0.05 . 1 . . . . 80 P HA . 18813 1 645 . 1 1 76 76 PRO HB2 H 1 1.835 0.05 . 2 . . . . 80 P HB2 . 18813 1 646 . 1 1 76 76 PRO HB3 H 1 2.247 0.05 . 2 . . . . 80 P HB3 . 18813 1 647 . 1 1 76 76 PRO HG2 H 1 1.777 0.05 . 2 . . . . 80 P HG2 . 18813 1 648 . 1 1 76 76 PRO HG3 H 1 2.068 0.05 . 2 . . . . 80 O HG3 . 18813 1 649 . 1 1 76 76 PRO HD2 H 1 3.649 0.05 . 2 . . . . 80 P HD2 . 18813 1 650 . 1 1 76 76 PRO C C 13 175.768 0.15 . 1 . . . . 80 P C . 18813 1 651 . 1 1 76 76 PRO CA C 13 63.462 0.15 . 1 . . . . 80 P CA . 18813 1 652 . 1 1 76 76 PRO CB C 13 32.152 0.15 . 1 . . . . 80 P CB . 18813 1 653 . 1 1 76 76 PRO CG C 13 27.808 0.15 . 1 . . . . 80 P CG . 18813 1 654 . 1 1 77 77 ALA H H 1 8.050 0.05 . 1 . . . . 81 A H . 18813 1 655 . 1 1 77 77 ALA HA H 1 4.132 0.05 . 1 . . . . 81 A HA . 18813 1 656 . 1 1 77 77 ALA HB1 H 1 1.058 0.05 . 1 . . . . 81 A QB . 18813 1 657 . 1 1 77 77 ALA HB2 H 1 1.058 0.05 . 1 . . . . 81 A QB . 18813 1 658 . 1 1 77 77 ALA HB3 H 1 1.058 0.05 . 1 . . . . 81 A QB . 18813 1 659 . 1 1 77 77 ALA C C 13 176.504 0.15 . 1 . . . . 81 A C . 18813 1 660 . 1 1 77 77 ALA CA C 13 52.474 0.15 . 1 . . . . 81 A CA . 18813 1 661 . 1 1 77 77 ALA CB C 13 18.782 0.15 . 1 . . . . 81 A CB . 18813 1 662 . 1 1 77 77 ALA N N 15 124.762 0.15 . 1 . . . . 81 A N . 18813 1 663 . 1 1 78 78 ALA H H 1 8.033 0.05 . 1 . . . . 82 A H . 18813 1 664 . 1 1 78 78 ALA HA H 1 4.402 0.05 . 1 . . . . 82 A HA . 18813 1 665 . 1 1 78 78 ALA HB1 H 1 1.337 0.05 . 1 . . . . 82 A QB . 18813 1 666 . 1 1 78 78 ALA HB2 H 1 1.337 0.05 . 1 . . . . 82 A QB . 18813 1 667 . 1 1 78 78 ALA HB3 H 1 1.337 0.05 . 1 . . . . 82 A QB . 18813 1 668 . 1 1 78 78 ALA C C 13 175.913 0.15 . 1 . . . . 82 A C . 18813 1 669 . 1 1 78 78 ALA CA C 13 51.960 0.15 . 1 . . . . 82 A CA . 18813 1 670 . 1 1 78 78 ALA CB C 13 19.164 0.15 . 1 . . . . 82 A CB . 18813 1 671 . 1 1 78 78 ALA N N 15 123.447 0.15 . 1 . . . . 82 A N . 18813 1 672 . 1 1 79 79 LEU H H 1 7.843 0.05 . 1 . . . . 83 L H . 18813 1 673 . 1 1 79 79 LEU CA C 13 56.817 0.15 . 1 . . . . 83 L CA . 18813 1 674 . 1 1 79 79 LEU CB C 13 43.310 0.15 . 1 . . . . 83 L CB . 18813 1 675 . 1 1 79 79 LEU N N 15 127.853 0.15 . 1 . . . . 83 L N . 18813 1 676 . 2 2 2 2 THR HA H 1 4.406 0.05 . 1 . . . . 332 V HA . 18813 1 677 . 2 2 3 3 GLY H H 1 8.656 0.05 . 1 . . . . 333 G H . 18813 1 678 . 2 2 3 3 GLY HA2 H 1 3.972 0.05 . 2 . . . . 333 G HA2 . 18813 1 679 . 2 2 3 3 GLY HA3 H 1 4.019 0.05 . 2 . . . . 333 G HA3 . 18813 1 680 . 2 2 4 4 GLY H H 1 8.265 0.05 . 1 . . . . 334 G H . 18813 1 681 . 2 2 4 4 GLY HA2 H 1 3.935 0.05 . 2 . . . . 334 G HA2 . 18813 1 682 . 2 2 4 4 GLY HA3 H 1 4.018 0.05 . 2 . . . . 334 G HA3 . 18813 1 683 . 2 2 5 5 VAL H H 1 7.975 0.05 . 1 . . . . 335 V H . 18813 1 684 . 2 2 5 5 VAL HA H 1 4.189 0.05 . 1 . . . . 335 V HA . 18813 1 685 . 2 2 5 5 VAL HB H 1 1.990 0.05 . 1 . . . . 335 V HB . 18813 1 686 . 2 2 5 5 VAL HG11 H 1 0.911 0.05 . 2 . . . . 335 V QG1 . 18813 1 687 . 2 2 5 5 VAL HG12 H 1 0.911 0.05 . 2 . . . . 335 V QG1 . 18813 1 688 . 2 2 5 5 VAL HG13 H 1 0.911 0.05 . 2 . . . . 335 V QG1 . 18813 1 689 . 2 2 6 6 M3L H H 1 8.548 0.05 . 1 . . . . 336 M3L H . 18813 1 690 . 2 2 6 6 M3L HA H 1 4.433 0.05 . 1 . . . . 336 M3L HA . 18813 1 691 . 2 2 6 6 M3L HB3 H 1 1.706 0.05 . 4 . . . . 336 M3L HB3 . 18813 1 692 . 2 2 6 6 M3L HD2 H 1 1.649 0.05 . 4 . . . . 336 M3L HD2 . 18813 1 693 . 2 2 6 6 M3L HE2 H 1 2.932 0.05 . 4 . . . . 336 M3L HE2 . 18813 1 694 . 2 2 6 6 M3L HG2 H 1 1.295 0.05 . 4 . . . . 336 M3L HG2 . 18813 1 695 . 2 2 6 6 M3L HG3 H 1 1.409 0.05 . 4 . . . . 336 M3L HG3 . 18813 1 696 . 2 2 6 6 M3L HM11 H 1 1.713 0.05 . 4 . . . . 336 M3L QM1 . 18813 1 697 . 2 2 6 6 M3L HM12 H 1 1.713 0.05 . 4 . . . . 336 M3L QM1 . 18813 1 698 . 2 2 6 6 M3L HM13 H 1 1.713 0.05 . 4 . . . . 336 M3L QM1 . 18813 1 699 . 2 2 6 6 M3L HM21 H 1 1.291 0.05 . 4 . . . . 336 M3L QM2 . 18813 1 700 . 2 2 6 6 M3L HM22 H 1 1.291 0.05 . 4 . . . . 336 M3L QM2 . 18813 1 701 . 2 2 6 6 M3L HM23 H 1 1.291 0.05 . 4 . . . . 336 M3L QM2 . 18813 1 702 . 2 2 7 7 LYS H H 1 8.681 0.05 . 1 . . . . 337 K H . 18813 1 703 . 2 2 7 7 LYS HA H 1 4.772 0.05 . 1 . . . . 337 K HA . 18813 1 704 . 2 2 7 7 LYS HB2 H 1 1.961 0.05 . 2 . . . . 337 K HB2 . 18813 1 705 . 2 2 7 7 LYS HD2 H 1 1.748 0.05 . 2 . . . . 337 K HD2 . 18813 1 706 . 2 2 7 7 LYS HE2 H 1 2.993 0.05 . 2 . . . . 337 K HE2 . 18813 1 707 . 2 2 8 8 PRO HA H 1 4.827 0.05 . 1 . . . . 338 P HA . 18813 1 708 . 2 2 8 8 PRO HB2 H 1 1.770 0.05 . 2 . . . . 338 P HB2 . 18813 1 709 . 2 2 8 8 PRO HB3 H 1 1.819 0.05 . 2 . . . . 338 P HB3 . 18813 1 710 . 2 2 8 8 PRO HG2 H 1 1.957 0.05 . 2 . . . . 338 P HG2 . 18813 1 711 . 2 2 8 8 PRO HD2 H 1 3.848 0.05 . 2 . . . . 338 P HD2 . 18813 1 712 . 2 2 8 8 PRO HD3 H 1 3.652 0.05 . 2 . . . . 338 P HD3 . 18813 1 713 . 2 2 9 9 HIS H H 1 8.773 0.05 . 1 . . . . 339 H H . 18813 1 714 . 2 2 9 9 HIS HA H 1 4.760 0.05 . 1 . . . . 339 H HA . 18813 1 715 . 2 2 9 9 HIS HB2 H 1 2.901 0.05 . 2 . . . . 339 H HB2 . 18813 1 716 . 2 2 9 9 HIS HD2 H 1 6.884 0.05 . 4 . . . . 339 H HD2 . 18813 1 717 . 2 2 9 9 HIS HE1 H 1 8.071 0.05 . 4 . . . . 339 H HE1 . 18813 1 718 . 2 2 10 10 ARG H H 1 8.042 0.05 . 1 . . . . 340 R H . 18813 1 719 . 2 2 10 10 ARG HA H 1 4.270 0.05 . 1 . . . . 340 R HA . 18813 1 720 . 2 2 10 10 ARG HB2 H 1 1.594 0.05 . 2 . . . . 340 R HB2 . 18813 1 721 . 2 2 10 10 ARG HB3 H 1 1.731 0.05 . 2 . . . . 340 R HB3 . 18813 1 722 . 2 2 10 10 ARG HG2 H 1 1.482 0.05 . 2 . . . . 340 R HG2 . 18813 1 723 . 2 2 10 10 ARG HD2 H 1 3.110 0.05 . 2 . . . . 340 R HD2 . 18813 1 724 . 2 2 11 11 TYR H H 1 7.717 0.05 . 1 . . . . 341 Y H . 18813 1 725 . 2 2 11 11 TYR HA H 1 4.309 0.05 . 1 . . . . 341 Y HA . 18813 1 726 . 2 2 11 11 TYR HB2 H 1 2.827 0.05 . 2 . . . . 341 Y HB2 . 18813 1 727 . 2 2 11 11 TYR HB3 H 1 3.056 0.05 . 2 . . . . 341 Y HB3 . 18813 1 728 . 2 2 11 11 TYR HD1 H 1 7.113 0.05 . 3 . . . . 341 Y HD1 . 18813 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 99 18813 1 1 101 18813 1 1 102 18813 1 2 106 18813 1 3 202 18813 1 3 203 18813 1 4 269 18813 1 5 273 18813 1 6 468 18813 1 6 469 18813 1 6 470 18813 1 7 474 18813 1 7 475 18813 1 7 476 18813 1 8 529 18813 1 8 530 18813 1 9 533 18813 1 10 583 18813 1 10 585 18813 1 10 586 18813 1 10 587 18813 1 10 588 18813 1 11 592 18813 1 11 593 18813 1 11 594 18813 1 11 595 18813 1 11 596 18813 1 12 691 18813 1 12 692 18813 1 12 693 18813 1 12 694 18813 1 12 695 18813 1 12 696 18813 1 12 697 18813 1 12 698 18813 1 12 699 18813 1 12 700 18813 1 12 701 18813 1 13 716 18813 1 13 717 18813 1 stop_ save_