data_4899 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4899 _Entry.Title ; SMN Tudor Domain Structure and its Interaction with the Sm Proteins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-11-15 _Entry.Accession_date 2000-11-15 _Entry.Last_release_date 2001-05-03 _Entry.Original_release_date 2001-05-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Philipp Selenko . . . 4899 2 Remco Sprangers . . . 4899 3 Gunter Stier . . . 4899 4 Dirk Buehler . . . 4899 5 Utz Fischer . . . 4899 6 Michael Sattler . . . 4899 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4899 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 4899 '15N chemical shifts' 61 4899 '1H chemical shifts' 373 4899 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-05-03 2000-11-15 original author . 4899 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4899 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20577270 _Citation.DOI . _Citation.PubMed_ID 11135666 _Citation.Full_citation . _Citation.Title 'SMN Tudor Domain Structure and its Interaction with the Sm Proteins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 27 _Citation.Page_last 31 _Citation.Year 2001 _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 Philipp Selenko . . . 4899 1 2 Remco Sprangers . . . 4899 1 3 Gunter Stier . . . 4899 1 4 Dirk Buehler . . . 4899 1 5 Utz Fischer . . . 4899 1 6 Michael Sattler . . . 4899 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SMA 4899 1 'Sm interacting protein' 4899 1 SMN 4899 1 splicing 4899 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4899 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 96088118 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation.Status . _Citation.Type . _Citation.Journal_abbrev 'J Biomol NMR.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _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 277 _Citation.Page_last 293 _Citation.Year 1995 _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 F. Delaglio . . . 4899 2 2 S. Grzesiek . . . 4899 2 3 G. Vuister . W. . 4899 2 4 G. Zhu . . . 4899 2 5 J. Pfeifer . . . 4899 2 6 A. Bax . . . 4899 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4899 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. ; _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _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 1 _Citation.Page_last 10 _Citation.Year 1995 _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 C. Bartels . . . 4899 3 2 T.-H. Xia . . . 4899 3 3 Martin Billeter . . . 4899 3 4 Peter Guntert . . . 4899 3 5 Kurt Wuthrich . . . 4899 3 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID software 4899 3 'spectrum analysis' 4899 3 stop_ save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4899 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98437621 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Crystallography & NMR system: A new software suite for macromolecular structure determination. ; _Citation.Status . _Citation.Type . _Citation.Journal_abbrev 'Acta Crystallogr., Sect. D: Biol. Crystallogr.' _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue . _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 905 _Citation.Page_last 921 _Citation.Year 1998 _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 A. Brunger . T. . 4899 4 2 P. Adams . D. . 4899 4 3 G. Clore . M. . 4899 4 4 W. DeLano . L. . 4899 4 5 P. Gros . . . 4899 4 6 R. Grosse-Kunstleve . W. . 4899 4 7 J. Jiang . S. . 4899 4 8 J. Kuszewski . . . 4899 4 9 M. Nilges . . . 4899 4 10 N. Pannu . S. . 4899 4 11 R. Read . J. . 4899 4 12 L. Rice . M. . 4899 4 13 T. Simonson . . . 4899 4 14 G. Warren . L. . 4899 4 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Structure analysis' 4899 4 'Structure calculation' 4899 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_tudor _Assembly.Sf_category assembly _Assembly.Sf_framecode system_tudor _Assembly.Entry_ID 4899 _Assembly.ID 1 _Assembly.Name 'SMN tudor domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4899 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 tudor 1 $tudor . . . native . . . . . 4899 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1G5V . . . . . 'residue number of the PBD are 78 higher as of the shifts deposited' 4899 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'SMN tudor domain' system 4899 1 tudor abbreviation 4899 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Involved in splicing' 4899 1 'Mutations cause SMA' 4899 1 'Sm protein interaction' 4899 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tudor _Entity.Sf_category entity _Entity.Sf_framecode tudor _Entity.Entry_ID 4899 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Survival of Motor Neurons protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMKKNTAASLQQWKVGDKC SAIWSEDGCIYPATIASIDF KRETCVVVYTGYGNREEQNL SDLLSPICEVANNIEQNAQE NENESQVSTDE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 91 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10049.0 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; only residues 90 to 145 are folded. a n terminal H6-GST tag has been cleaved of with TEV construct contains residues 82 to 169 of the SMN protein ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18005 . A . . . . . 70.33 64 100.00 100.00 2.17e-39 . . . . 4899 1 2 no BMRB 18007 . A . . . . . 70.33 64 100.00 100.00 2.17e-39 . . . . 4899 1 3 no PDB 1G5V . "Solution Structure Of The Tudor Domain Of The Human Smn Protein" . . . . . 96.70 88 100.00 100.00 2.01e-56 . . . . 4899 1 4 no PDB 1MHN . "High Resolution Crystal Structure Of The Smn Tudor Domain" . . . . . 64.84 59 100.00 100.00 6.60e-36 . . . . 4899 1 5 no PDB 4A4E . "Solution Structure Of Smn Tudor Domain In Complex With Symmetrically Dimethylated Arginine" . . . . . 70.33 64 100.00 100.00 2.17e-39 . . . . 4899 1 6 no PDB 4A4G . "Solution Structure Of Smn Tudor Domain In Complex With Asymmetrically Dimethylated Arginine" . . . . . 70.33 64 100.00 100.00 2.17e-39 . . . . 4899 1 7 no PDB 4QQ6 . "Crystal Structure Of Tudor Domain Of Smn1 In Complex With A Small Organic Molecule" . . . . . 72.53 67 100.00 100.00 8.42e-41 . . . . 4899 1 8 no DBJ BAF82358 . "unnamed protein product [Homo sapiens]" . . . . . 98.90 282 97.78 98.89 7.37e-56 . . . . 4899 1 9 no DBJ BAJ21116 . "survival of motor neuron 1, telomeric [synthetic construct]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 10 no EMBL CAH89989 . "hypothetical protein [Pongo abelii]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 11 no GB AAA64505 . "putative open reading frame; duplicate of the functional spinal muscular atrophy gene, cDNA clone BCD514, GenBank Accession Num" . . . . . 98.90 293 97.78 98.89 1.48e-55 . . . . 4899 1 12 no GB AAA66242 . "survival motor neuron [Homo sapiens]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 13 no GB AAC50473 . "survival motor neuron [Homo sapiens]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 14 no GB AAC52048 . "survival motor neuron protein SMN [Homo sapiens]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 15 no GB AAC62262 . "survival of motor neuron 1 product [Homo sapiens]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 16 no REF NP_000335 . "survival motor neuron protein isoform d [Homo sapiens]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 17 no REF NP_001124942 . "survival motor neuron protein [Pongo abelii]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 18 no REF NP_001284644 . "survival motor neuron protein isoform a [Homo sapiens]" . . . . . 98.90 282 97.78 98.89 7.37e-56 . . . . 4899 1 19 no REF NP_059107 . "survival motor neuron protein isoform d [Homo sapiens]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 20 no REF NP_075012 . "survival motor neuron protein isoform b [Homo sapiens]" . . . . . 98.90 262 97.78 98.89 1.89e-55 . . . . 4899 1 21 no SP Q16637 . "RecName: Full=Survival motor neuron protein; AltName: Full=Component of gems 1; AltName: Full=Gemin-1 [Homo sapiens]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 22 no SP Q5RE18 . "RecName: Full=Survival motor neuron protein [Pongo abelii]" . . . . . 98.90 294 97.78 98.89 1.47e-55 . . . . 4899 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SMN abbreviation 4899 1 'Survival of Motor Neurons protein' common 4899 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 4899 1 2 . ALA . 4899 1 3 . MET . 4899 1 4 . LYS . 4899 1 5 . LYS . 4899 1 6 . ASN . 4899 1 7 . THR . 4899 1 8 . ALA . 4899 1 9 . ALA . 4899 1 10 . SER . 4899 1 11 . LEU . 4899 1 12 . GLN . 4899 1 13 . GLN . 4899 1 14 . TRP . 4899 1 15 . LYS . 4899 1 16 . VAL . 4899 1 17 . GLY . 4899 1 18 . ASP . 4899 1 19 . LYS . 4899 1 20 . CYS . 4899 1 21 . SER . 4899 1 22 . ALA . 4899 1 23 . ILE . 4899 1 24 . TRP . 4899 1 25 . SER . 4899 1 26 . GLU . 4899 1 27 . ASP . 4899 1 28 . GLY . 4899 1 29 . CYS . 4899 1 30 . ILE . 4899 1 31 . TYR . 4899 1 32 . PRO . 4899 1 33 . ALA . 4899 1 34 . THR . 4899 1 35 . ILE . 4899 1 36 . ALA . 4899 1 37 . SER . 4899 1 38 . ILE . 4899 1 39 . ASP . 4899 1 40 . PHE . 4899 1 41 . LYS . 4899 1 42 . ARG . 4899 1 43 . GLU . 4899 1 44 . THR . 4899 1 45 . CYS . 4899 1 46 . VAL . 4899 1 47 . VAL . 4899 1 48 . VAL . 4899 1 49 . TYR . 4899 1 50 . THR . 4899 1 51 . GLY . 4899 1 52 . TYR . 4899 1 53 . GLY . 4899 1 54 . ASN . 4899 1 55 . ARG . 4899 1 56 . GLU . 4899 1 57 . GLU . 4899 1 58 . GLN . 4899 1 59 . ASN . 4899 1 60 . LEU . 4899 1 61 . SER . 4899 1 62 . ASP . 4899 1 63 . LEU . 4899 1 64 . LEU . 4899 1 65 . SER . 4899 1 66 . PRO . 4899 1 67 . ILE . 4899 1 68 . CYS . 4899 1 69 . GLU . 4899 1 70 . VAL . 4899 1 71 . ALA . 4899 1 72 . ASN . 4899 1 73 . ASN . 4899 1 74 . ILE . 4899 1 75 . GLU . 4899 1 76 . GLN . 4899 1 77 . ASN . 4899 1 78 . ALA . 4899 1 79 . GLN . 4899 1 80 . GLU . 4899 1 81 . ASN . 4899 1 82 . GLU . 4899 1 83 . ASN . 4899 1 84 . GLU . 4899 1 85 . SER . 4899 1 86 . GLN . 4899 1 87 . VAL . 4899 1 88 . SER . 4899 1 89 . THR . 4899 1 90 . ASP . 4899 1 91 . GLU . 4899 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4899 1 . ALA 2 2 4899 1 . MET 3 3 4899 1 . LYS 4 4 4899 1 . LYS 5 5 4899 1 . ASN 6 6 4899 1 . THR 7 7 4899 1 . ALA 8 8 4899 1 . ALA 9 9 4899 1 . SER 10 10 4899 1 . LEU 11 11 4899 1 . GLN 12 12 4899 1 . GLN 13 13 4899 1 . TRP 14 14 4899 1 . LYS 15 15 4899 1 . VAL 16 16 4899 1 . GLY 17 17 4899 1 . ASP 18 18 4899 1 . LYS 19 19 4899 1 . CYS 20 20 4899 1 . SER 21 21 4899 1 . ALA 22 22 4899 1 . ILE 23 23 4899 1 . TRP 24 24 4899 1 . SER 25 25 4899 1 . GLU 26 26 4899 1 . ASP 27 27 4899 1 . GLY 28 28 4899 1 . CYS 29 29 4899 1 . ILE 30 30 4899 1 . TYR 31 31 4899 1 . PRO 32 32 4899 1 . ALA 33 33 4899 1 . THR 34 34 4899 1 . ILE 35 35 4899 1 . ALA 36 36 4899 1 . SER 37 37 4899 1 . ILE 38 38 4899 1 . ASP 39 39 4899 1 . PHE 40 40 4899 1 . LYS 41 41 4899 1 . ARG 42 42 4899 1 . GLU 43 43 4899 1 . THR 44 44 4899 1 . CYS 45 45 4899 1 . VAL 46 46 4899 1 . VAL 47 47 4899 1 . VAL 48 48 4899 1 . TYR 49 49 4899 1 . THR 50 50 4899 1 . GLY 51 51 4899 1 . TYR 52 52 4899 1 . GLY 53 53 4899 1 . ASN 54 54 4899 1 . ARG 55 55 4899 1 . GLU 56 56 4899 1 . GLU 57 57 4899 1 . GLN 58 58 4899 1 . ASN 59 59 4899 1 . LEU 60 60 4899 1 . SER 61 61 4899 1 . ASP 62 62 4899 1 . LEU 63 63 4899 1 . LEU 64 64 4899 1 . SER 65 65 4899 1 . PRO 66 66 4899 1 . ILE 67 67 4899 1 . CYS 68 68 4899 1 . GLU 69 69 4899 1 . VAL 70 70 4899 1 . ALA 71 71 4899 1 . ASN 72 72 4899 1 . ASN 73 73 4899 1 . ILE 74 74 4899 1 . GLU 75 75 4899 1 . GLN 76 76 4899 1 . ASN 77 77 4899 1 . ALA 78 78 4899 1 . GLN 79 79 4899 1 . GLU 80 80 4899 1 . ASN 81 81 4899 1 . GLU 82 82 4899 1 . ASN 83 83 4899 1 . GLU 84 84 4899 1 . SER 85 85 4899 1 . GLN 86 86 4899 1 . VAL 87 87 4899 1 . SER 88 88 4899 1 . THR 89 89 4899 1 . ASP 90 90 4899 1 . GLU 91 91 4899 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4899 _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 $tudor . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4899 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 4899 _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 $tudor . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET9d . . . . . . 4899 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4899 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Survival of Motor Neurons protein' '[U-100% 15N]' . . 1 $tudor . . 1.0 . . mM . . . . 4899 1 2 'sodium chloride' . . . . . . . 20 . . mM . . . . 4899 1 3 'phosphate buffer' . . . . . . . 30 . . mM . . . . 4899 1 4 H2O . . . . . . . 95 . . % . . . . 4899 1 5 D2O . . . . . . . 5 . . % . . . . 4899 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4899 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Survival of Motor Neurons protein' '[U-100% 13C; U-100% 15N]' . . 1 $tudor . . 1.0 . . mM . . . . 4899 2 2 'sodium chloride' . . . . . . . 20 . . mM . . . . 4899 2 3 'phosphate buffer' . . . . . . . 30 . . mM . . . . 4899 2 4 H2O . . . . . . . 95 . . % . . . . 4899 2 5 D2O . . . . . . . 5 . . % . . . . 4899 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4899 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Survival of Motor Neurons protein' '[U-100% 13C; U-100% 15N]' . . 1 $tudor . . 1.0 . . mM . . . . 4899 3 2 'sodium chloride' . . . . . . . 20 . . mM . . . . 4899 3 3 'phosphate buffer' . . . . . . . 30 . . mM . . . . 4899 3 4 D2O . . . . . . . 100 . . % . . . . 4899 3 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_sample_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_sample_1 _Sample_condition_list.Entry_ID 4899 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 0 n/a 4899 1 pressure 1 . atm 4899 1 temperature 295 2 K 4899 1 stop_ save_ save_Cond_sample_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_sample_2 _Sample_condition_list.Entry_ID 4899 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 0 n/a 4899 2 pressure 1 . atm 4899 2 temperature 295 2 K 4899 2 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4899 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'recording experiments' 4899 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4899 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'processing spectra' 4899 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4899 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4899 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 4899 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4899 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 4899 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculations' 4899 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref_3 4899 4 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 4899 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4899 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4899 _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 DRX . 500 . . . 4899 1 2 spectrometer_2 Bruker DRX . 600 . . . 4899 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 4899 _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 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4899 1 2 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4899 1 3 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4899 1 4 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4899 1 5 'H(C)CH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4899 1 6 'CCH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4899 1 7 '15N edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4899 1 8 '13C edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4899 1 9 'IPAP (dipolar couplings)' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4899 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4899 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Wishart, et al. (1995), J Biol NMR, 6, 135-140' 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 protons . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4899 1 H 1 H2O protons . . . . ppm 4.81 internal direct . . . . . . . . . . 4899 1 N 15 DSS protons . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4899 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4899 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_sample_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; 78 must be added to every residue number in the chemical shift file to get the residue number in the protein ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4899 1 . . 2 $sample_2 . 4899 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 12 12 GLN N N 15 116.636 0.02 . 1 . . . . . . . . 4899 1 2 . 1 1 12 12 GLN H H 1 8.047 0.02 . 1 . . . . . . . . 4899 1 3 . 1 1 12 12 GLN CA C 13 55.500 0.02 . 1 . . . . . . . . 4899 1 4 . 1 1 12 12 GLN HA H 1 4.164 0.02 . 1 . . . . . . . . 4899 1 5 . 1 1 12 12 GLN CB C 13 28.620 0.02 . 1 . . . . . . . . 4899 1 6 . 1 1 12 12 GLN HB2 H 1 1.957 0.02 . 1 . . . . . . . . 4899 1 7 . 1 1 12 12 GLN HB3 H 1 1.961 0.004 . 1 . . . . . . . . 4899 1 8 . 1 1 12 12 GLN CG C 13 32.585 0.02 . 1 . . . . . . . . 4899 1 9 . 1 1 12 12 GLN HG2 H 1 1.694 0.006 . 2 . . . . . . . . 4899 1 10 . 1 1 12 12 GLN NE2 N 15 109.698 0.02 . 1 . . . . . . . . 4899 1 11 . 1 1 12 12 GLN HE21 H 1 7.381 0.02 . 1 . . . . . . . . 4899 1 12 . 1 1 12 12 GLN HE22 H 1 6.803 0.02 . 1 . . . . . . . . 4899 1 13 . 1 1 13 13 GLN N N 15 119.051 0.02 . 1 . . . . . . . . 4899 1 14 . 1 1 13 13 GLN H H 1 8.201 0.02 . 1 . . . . . . . . 4899 1 15 . 1 1 13 13 GLN CA C 13 55.135 0.02 . 1 . . . . . . . . 4899 1 16 . 1 1 13 13 GLN HA H 1 4.299 0.02 . 1 . . . . . . . . 4899 1 17 . 1 1 13 13 GLN CB C 13 28.724 0.02 . 1 . . . . . . . . 4899 1 18 . 1 1 13 13 GLN HB2 H 1 2.125 0.007 . 1 . . . . . . . . 4899 1 19 . 1 1 13 13 GLN HB3 H 1 1.846 0.002 . 1 . . . . . . . . 4899 1 20 . 1 1 13 13 GLN CG C 13 33.105 0.02 . 1 . . . . . . . . 4899 1 21 . 1 1 13 13 GLN HG2 H 1 1.939 0.02 . 1 . . . . . . . . 4899 1 22 . 1 1 13 13 GLN HG3 H 1 1.950 0.02 . 1 . . . . . . . . 4899 1 23 . 1 1 13 13 GLN NE2 N 15 109.945 0.02 . 1 . . . . . . . . 4899 1 24 . 1 1 13 13 GLN HE21 H 1 7.614 0.02 . 1 . . . . . . . . 4899 1 25 . 1 1 13 13 GLN HE22 H 1 6.899 0.02 . 1 . . . . . . . . 4899 1 26 . 1 1 14 14 TRP N N 15 120.015 0.02 . 1 . . . . . . . . 4899 1 27 . 1 1 14 14 TRP H H 1 7.821 0.02 . 1 . . . . . . . . 4899 1 28 . 1 1 14 14 TRP CA C 13 56.510 0.02 . 1 . . . . . . . . 4899 1 29 . 1 1 14 14 TRP HA H 1 4.832 0.001 . 1 . . . . . . . . 4899 1 30 . 1 1 14 14 TRP CB C 13 31.890 0.02 . 1 . . . . . . . . 4899 1 31 . 1 1 14 14 TRP HB2 H 1 3.073 0.007 . 1 . . . . . . . . 4899 1 32 . 1 1 14 14 TRP HB3 H 1 2.857 0.02 . 1 . . . . . . . . 4899 1 33 . 1 1 14 14 TRP CD1 C 13 126.9198 0.02 . 1 . . . . . . . . 4899 1 34 . 1 1 14 14 TRP CE3 C 13 121.7428 0.02 . 1 . . . . . . . . 4899 1 35 . 1 1 14 14 TRP NE1 N 15 125.757 0.02 . 1 . . . . . . . . 4899 1 36 . 1 1 14 14 TRP HD1 H 1 7.259 0.003 . 1 . . . . . . . . 4899 1 37 . 1 1 14 14 TRP HE3 H 1 7.974 0.001 . 1 . . . . . . . . 4899 1 38 . 1 1 14 14 TRP CZ3 C 13 121.7428 0.02 . 3 . . . . . . . . 4899 1 39 . 1 1 14 14 TRP CZ2 C 13 113.9778 0.02 . 3 . . . . . . . . 4899 1 40 . 1 1 14 14 TRP HE1 H 1 10.158 0.02 . 1 . . . . . . . . 4899 1 41 . 1 1 14 14 TRP HZ3 H 1 7.305 0.007 . 1 . . . . . . . . 4899 1 42 . 1 1 14 14 TRP CH2 C 13 124.3318 0.02 . 1 . . . . . . . . 4899 1 43 . 1 1 14 14 TRP HZ2 H 1 7.101 0.02 . 1 . . . . . . . . 4899 1 44 . 1 1 14 14 TRP HH2 H 1 7.105 0.003 . 1 . . . . . . . . 4899 1 45 . 1 1 15 15 LYS N N 15 117.489 0.02 . 1 . . . . . . . . 4899 1 46 . 1 1 15 15 LYS H H 1 9.015 0.02 . 1 . . . . . . . . 4899 1 47 . 1 1 15 15 LYS CA C 13 54.015 0.02 . 1 . . . . . . . . 4899 1 48 . 1 1 15 15 LYS HA H 1 4.726 0.02 . 1 . . . . . . . . 4899 1 49 . 1 1 15 15 LYS CB C 13 35.360 0.02 . 1 . . . . . . . . 4899 1 50 . 1 1 15 15 LYS HB2 H 1 1.881 0.02 . 1 . . . . . . . . 4899 1 51 . 1 1 15 15 LYS HB3 H 1 1.806 0.02 . 1 . . . . . . . . 4899 1 52 . 1 1 15 15 LYS CG C 13 23.235 0.02 . 1 . . . . . . . . 4899 1 53 . 1 1 15 15 LYS HG2 H 1 1.411 0.02 . 1 . . . . . . . . 4899 1 54 . 1 1 15 15 LYS HG3 H 1 1.653 0.001 . 1 . . . . . . . . 4899 1 55 . 1 1 15 15 LYS CD C 13 28.726 0.02 . 1 . . . . . . . . 4899 1 56 . 1 1 15 15 LYS HD2 H 1 1.768 0.02 . 2 . . . . . . . . 4899 1 57 . 1 1 15 15 LYS CE C 13 41.490 0.02 . 1 . . . . . . . . 4899 1 58 . 1 1 15 15 LYS HE2 H 1 3.106 0.02 . 2 . . . . . . . . 4899 1 59 . 1 1 16 16 VAL N N 15 118.081 0.02 . 1 . . . . . . . . 4899 1 60 . 1 1 16 16 VAL H H 1 8.567 0.02 . 1 . . . . . . . . 4899 1 61 . 1 1 16 16 VAL CA C 13 65.800 0.02 . 1 . . . . . . . . 4899 1 62 . 1 1 16 16 VAL HA H 1 3.203 0.001 . 1 . . . . . . . . 4899 1 63 . 1 1 16 16 VAL CB C 13 30.881 0.02 . 1 . . . . . . . . 4899 1 64 . 1 1 16 16 VAL HB H 1 1.935 0.004 . 1 . . . . . . . . 4899 1 65 . 1 1 16 16 VAL HG11 H 1 1.017 0.002 . 1 . . . . . . . . 4899 1 66 . 1 1 16 16 VAL HG12 H 1 1.017 0.002 . 1 . . . . . . . . 4899 1 67 . 1 1 16 16 VAL HG13 H 1 1.017 0.002 . 1 . . . . . . . . 4899 1 68 . 1 1 16 16 VAL HG21 H 1 0.917 0.002 . 1 . . . . . . . . 4899 1 69 . 1 1 16 16 VAL HG22 H 1 0.917 0.002 . 1 . . . . . . . . 4899 1 70 . 1 1 16 16 VAL HG23 H 1 0.917 0.002 . 1 . . . . . . . . 4899 1 71 . 1 1 16 16 VAL CG1 C 13 23.383 0.02 . 1 . . . . . . . . 4899 1 72 . 1 1 16 16 VAL CG2 C 13 21.083 0.02 . 1 . . . . . . . . 4899 1 73 . 1 1 17 17 GLY N N 15 113.949 0.02 . 1 . . . . . . . . 4899 1 74 . 1 1 17 17 GLY H H 1 9.036 0.02 . 1 . . . . . . . . 4899 1 75 . 1 1 17 17 GLY CA C 13 44.149 0.02 . 1 . . . . . . . . 4899 1 76 . 1 1 17 17 GLY HA2 H 1 4.486 0.006 . 1 . . . . . . . . 4899 1 77 . 1 1 17 17 GLY HA3 H 1 3.598 0.007 . 1 . . . . . . . . 4899 1 78 . 1 1 18 18 ASP N N 15 118.309 0.02 . 1 . . . . . . . . 4899 1 79 . 1 1 18 18 ASP H H 1 8.146 0.02 . 1 . . . . . . . . 4899 1 80 . 1 1 18 18 ASP CA C 13 55.338 0.02 . 1 . . . . . . . . 4899 1 81 . 1 1 18 18 ASP HA H 1 4.709 0.006 . 1 . . . . . . . . 4899 1 82 . 1 1 18 18 ASP CB C 13 41.314 0.02 . 1 . . . . . . . . 4899 1 83 . 1 1 18 18 ASP HB2 H 1 3.287 0.02 . 1 . . . . . . . . 4899 1 84 . 1 1 18 18 ASP HB3 H 1 2.983 0.02 . 1 . . . . . . . . 4899 1 85 . 1 1 19 19 LYS N N 15 116.386 0.02 . 1 . . . . . . . . 4899 1 86 . 1 1 19 19 LYS H H 1 8.459 0.02 . 1 . . . . . . . . 4899 1 87 . 1 1 19 19 LYS CA C 13 55.590 0.02 . 1 . . . . . . . . 4899 1 88 . 1 1 19 19 LYS HA H 1 4.951 0.02 . 1 . . . . . . . . 4899 1 89 . 1 1 19 19 LYS CB C 13 32.659 0.02 . 1 . . . . . . . . 4899 1 90 . 1 1 19 19 LYS HB2 H 1 2.188 0.005 . 1 . . . . . . . . 4899 1 91 . 1 1 19 19 LYS HB3 H 1 1.850 0.02 . 1 . . . . . . . . 4899 1 92 . 1 1 19 19 LYS CG C 13 25.164 0.02 . 1 . . . . . . . . 4899 1 93 . 1 1 19 19 LYS HG2 H 1 1.791 0.02 . 1 . . . . . . . . 4899 1 94 . 1 1 19 19 LYS HG3 H 1 1.617 0.02 . 1 . . . . . . . . 4899 1 95 . 1 1 19 19 LYS CD C 13 28.801 0.02 . 1 . . . . . . . . 4899 1 96 . 1 1 19 19 LYS HD2 H 1 1.803 0.02 . 2 . . . . . . . . 4899 1 97 . 1 1 19 19 LYS CE C 13 41.935 0.02 . 1 . . . . . . . . 4899 1 98 . 1 1 19 19 LYS HE2 H 1 3.063 0.02 . 2 . . . . . . . . 4899 1 99 . 1 1 20 20 CYS N N 15 112.897 0.02 . 1 . . . . . . . . 4899 1 100 . 1 1 20 20 CYS H H 1 8.946 0.02 . 1 . . . . . . . . 4899 1 101 . 1 1 20 20 CYS CA C 13 55.664 0.02 . 1 . . . . . . . . 4899 1 102 . 1 1 20 20 CYS HA H 1 5.064 0.001 . 1 . . . . . . . . 4899 1 103 . 1 1 20 20 CYS CB C 13 31.769 0.02 . 1 . . . . . . . . 4899 1 104 . 1 1 20 20 CYS HB2 H 1 2.858 0.001 . 1 . . . . . . . . 4899 1 105 . 1 1 20 20 CYS HB3 H 1 2.854 0.001 . 1 . . . . . . . . 4899 1 106 . 1 1 21 21 SER N N 15 113.068 0.02 . 1 . . . . . . . . 4899 1 107 . 1 1 21 21 SER H H 1 8.594 0.02 . 1 . . . . . . . . 4899 1 108 . 1 1 21 21 SER CA C 13 58.484 0.02 . 1 . . . . . . . . 4899 1 109 . 1 1 21 21 SER HA H 1 5.254 0.003 . 1 . . . . . . . . 4899 1 110 . 1 1 21 21 SER CB C 13 64.868 0.02 . 1 . . . . . . . . 4899 1 111 . 1 1 21 21 SER HB2 H 1 3.694 0.006 . 1 . . . . . . . . 4899 1 112 . 1 1 21 21 SER HB3 H 1 3.561 0.002 . 1 . . . . . . . . 4899 1 113 . 1 1 22 22 ALA N N 15 120.873 0.02 . 1 . . . . . . . . 4899 1 114 . 1 1 22 22 ALA H H 1 9.035 0.02 . 1 . . . . . . . . 4899 1 115 . 1 1 22 22 ALA CA C 13 50.446 0.02 . 1 . . . . . . . . 4899 1 116 . 1 1 22 22 ALA HA H 1 4.866 0.001 . 1 . . . . . . . . 4899 1 117 . 1 1 22 22 ALA HB1 H 1 1.226 0.002 . 1 . . . . . . . . 4899 1 118 . 1 1 22 22 ALA HB2 H 1 1.226 0.002 . 1 . . . . . . . . 4899 1 119 . 1 1 22 22 ALA HB3 H 1 1.226 0.002 . 1 . . . . . . . . 4899 1 120 . 1 1 22 22 ALA CB C 13 21.897 0.02 . 1 . . . . . . . . 4899 1 121 . 1 1 23 23 ILE N N 15 118.748 0.02 . 1 . . . . . . . . 4899 1 122 . 1 1 23 23 ILE H H 1 8.993 0.02 . 1 . . . . . . . . 4899 1 123 . 1 1 23 23 ILE CA C 13 60.413 0.02 . 1 . . . . . . . . 4899 1 124 . 1 1 23 23 ILE HA H 1 4.436 0.02 . 1 . . . . . . . . 4899 1 125 . 1 1 23 23 ILE CB C 13 37.854 0.02 . 1 . . . . . . . . 4899 1 126 . 1 1 23 23 ILE HB H 1 1.841 0.02 . 1 . . . . . . . . 4899 1 127 . 1 1 23 23 ILE HG21 H 1 0.668 0.02 . 1 . . . . . . . . 4899 1 128 . 1 1 23 23 ILE HG22 H 1 0.668 0.02 . 1 . . . . . . . . 4899 1 129 . 1 1 23 23 ILE HG23 H 1 0.668 0.02 . 1 . . . . . . . . 4899 1 130 . 1 1 23 23 ILE CG2 C 13 17.150 0.02 . 1 . . . . . . . . 4899 1 131 . 1 1 23 23 ILE CG1 C 13 28.875 0.02 . 1 . . . . . . . . 4899 1 132 . 1 1 23 23 ILE HG12 H 1 1.566 0.002 . 2 . . . . . . . . 4899 1 133 . 1 1 23 23 ILE HD11 H 1 0.901 0.02 . 1 . . . . . . . . 4899 1 134 . 1 1 23 23 ILE HD12 H 1 0.901 0.02 . 1 . . . . . . . . 4899 1 135 . 1 1 23 23 ILE HD13 H 1 0.901 0.02 . 1 . . . . . . . . 4899 1 136 . 1 1 23 23 ILE CD1 C 13 13.355 0.02 . 1 . . . . . . . . 4899 1 137 . 1 1 24 24 TRP N N 15 129.869 0.02 . 1 . . . . . . . . 4899 1 138 . 1 1 24 24 TRP H H 1 9.101 0.02 . 1 . . . . . . . . 4899 1 139 . 1 1 24 24 TRP CA C 13 54.254 0.02 . 1 . . . . . . . . 4899 1 140 . 1 1 24 24 TRP HA H 1 5.398 0.02 . 1 . . . . . . . . 4899 1 141 . 1 1 24 24 TRP CB C 13 29.404 0.02 . 1 . . . . . . . . 4899 1 142 . 1 1 24 24 TRP HB2 H 1 3.787 0.006 . 1 . . . . . . . . 4899 1 143 . 1 1 24 24 TRP HB3 H 1 2.506 0.02 . 1 . . . . . . . . 4899 1 144 . 1 1 24 24 TRP CD1 C 13 124.8488 0.02 . 1 . . . . . . . . 4899 1 145 . 1 1 24 24 TRP CE3 C 13 121.2248 0.02 . 1 . . . . . . . . 4899 1 146 . 1 1 24 24 TRP NE1 N 15 125.098 0.02 . 1 . . . . . . . . 4899 1 147 . 1 1 24 24 TRP HD1 H 1 7.669 0.001 . 1 . . . . . . . . 4899 1 148 . 1 1 24 24 TRP HE3 H 1 7.378 0.02 . 1 . . . . . . . . 4899 1 149 . 1 1 24 24 TRP CZ3 C 13 121.2248 0.02 . 1 . . . . . . . . 4899 1 150 . 1 1 24 24 TRP CZ2 C 13 113.9778 0.02 . 1 . . . . . . . . 4899 1 151 . 1 1 24 24 TRP HE1 H 1 9.992 0.02 . 1 . . . . . . . . 4899 1 152 . 1 1 24 24 TRP HZ3 H 1 6.618 0.02 . 1 . . . . . . . . 4899 1 153 . 1 1 24 24 TRP CH2 C 13 124.3318 0.02 . 1 . . . . . . . . 4899 1 154 . 1 1 24 24 TRP HZ2 H 1 7.118 0.003 . 1 . . . . . . . . 4899 1 155 . 1 1 24 24 TRP HH2 H 1 6.851 0.003 . 1 . . . . . . . . 4899 1 156 . 1 1 25 25 SER N N 15 124.182 0.02 . 1 . . . . . . . . 4899 1 157 . 1 1 25 25 SER H H 1 9.552 0.02 . 1 . . . . . . . . 4899 1 158 . 1 1 25 25 SER CA C 13 61.106 0.02 . 1 . . . . . . . . 4899 1 159 . 1 1 25 25 SER HA H 1 3.977 0.007 . 1 . . . . . . . . 4899 1 160 . 1 1 25 25 SER CB C 13 61.933 0.02 . 1 . . . . . . . . 4899 1 161 . 1 1 25 25 SER HB2 H 1 3.781 0.006 . 1 . . . . . . . . 4899 1 162 . 1 1 25 25 SER HB3 H 1 3.781 0.006 . 1 . . . . . . . . 4899 1 163 . 1 1 26 26 GLU N N 15 115.353 0.02 . 1 . . . . . . . . 4899 1 164 . 1 1 26 26 GLU H H 1 5.460 0.02 . 1 . . . . . . . . 4899 1 165 . 1 1 26 26 GLU CA C 13 58.039 0.02 . 1 . . . . . . . . 4899 1 166 . 1 1 26 26 GLU HA H 1 3.614 0.02 . 1 . . . . . . . . 4899 1 167 . 1 1 26 26 GLU CB C 13 27.910 0.02 . 1 . . . . . . . . 4899 1 168 . 1 1 26 26 GLU HB2 H 1 0.390 0.02 . 1 . . . . . . . . 4899 1 169 . 1 1 26 26 GLU HB3 H 1 -0.049 0.006 . 1 . . . . . . . . 4899 1 170 . 1 1 26 26 GLU CG C 13 35.405 0.02 . 1 . . . . . . . . 4899 1 171 . 1 1 26 26 GLU HG2 H 1 1.632 0.006 . 1 . . . . . . . . 4899 1 172 . 1 1 26 26 GLU HG3 H 1 1.546 0.006 . 1 . . . . . . . . 4899 1 173 . 1 1 27 27 ASP N N 15 109.745 0.02 . 1 . . . . . . . . 4899 1 174 . 1 1 27 27 ASP H H 1 6.583 0.02 . 1 . . . . . . . . 4899 1 175 . 1 1 27 27 ASP CA C 13 52.261 0.02 . 1 . . . . . . . . 4899 1 176 . 1 1 27 27 ASP HA H 1 4.701 0.02 . 1 . . . . . . . . 4899 1 177 . 1 1 27 27 ASP CB C 13 42.108 0.02 . 1 . . . . . . . . 4899 1 178 . 1 1 27 27 ASP HB2 H 1 3.086 0.02 . 1 . . . . . . . . 4899 1 179 . 1 1 27 27 ASP HB3 H 1 2.316 0.02 . 1 . . . . . . . . 4899 1 180 . 1 1 28 28 GLY N N 15 107.604 0.02 . 1 . . . . . . . . 4899 1 181 . 1 1 28 28 GLY H H 1 8.820 0.02 . 1 . . . . . . . . 4899 1 182 . 1 1 28 28 GLY CA C 13 46.231 0.02 . 1 . . . . . . . . 4899 1 183 . 1 1 28 28 GLY HA2 H 1 4.038 0.006 . 1 . . . . . . . . 4899 1 184 . 1 1 28 28 GLY HA3 H 1 3.659 0.007 . 1 . . . . . . . . 4899 1 185 . 1 1 29 29 CYS N N 15 117.698 0.02 . 1 . . . . . . . . 4899 1 186 . 1 1 29 29 CYS H H 1 8.779 0.02 . 1 . . . . . . . . 4899 1 187 . 1 1 29 29 CYS CA C 13 58.550 0.02 . 1 . . . . . . . . 4899 1 188 . 1 1 29 29 CYS HA H 1 4.598 0.007 . 1 . . . . . . . . 4899 1 189 . 1 1 29 29 CYS CB C 13 28.448 0.02 . 1 . . . . . . . . 4899 1 190 . 1 1 29 29 CYS HB2 H 1 3.262 0.02 . 1 . . . . . . . . 4899 1 191 . 1 1 29 29 CYS HB3 H 1 2.641 0.02 . 1 . . . . . . . . 4899 1 192 . 1 1 30 30 ILE N N 15 118.170 0.02 . 1 . . . . . . . . 4899 1 193 . 1 1 30 30 ILE H H 1 8.084 0.02 . 1 . . . . . . . . 4899 1 194 . 1 1 30 30 ILE CA C 13 61.327 0.02 . 1 . . . . . . . . 4899 1 195 . 1 1 30 30 ILE HA H 1 4.407 0.02 . 1 . . . . . . . . 4899 1 196 . 1 1 30 30 ILE CB C 13 38.759 0.02 . 1 . . . . . . . . 4899 1 197 . 1 1 30 30 ILE HB H 1 1.514 0.02 . 1 . . . . . . . . 4899 1 198 . 1 1 30 30 ILE HG21 H 1 0.789 0.001 . 1 . . . . . . . . 4899 1 199 . 1 1 30 30 ILE HG22 H 1 0.789 0.001 . 1 . . . . . . . . 4899 1 200 . 1 1 30 30 ILE HG23 H 1 0.789 0.001 . 1 . . . . . . . . 4899 1 201 . 1 1 30 30 ILE CG2 C 13 18.708 0.02 . 1 . . . . . . . . 4899 1 202 . 1 1 30 30 ILE CG1 C 13 29.073 0.02 . 1 . . . . . . . . 4899 1 203 . 1 1 30 30 ILE HG12 H 1 1.651 0.02 . 1 . . . . . . . . 4899 1 204 . 1 1 30 30 ILE HG13 H 1 0.794 0.02 . 1 . . . . . . . . 4899 1 205 . 1 1 30 30 ILE HD11 H 1 0.860 0.02 . 1 . . . . . . . . 4899 1 206 . 1 1 30 30 ILE HD12 H 1 0.860 0.02 . 1 . . . . . . . . 4899 1 207 . 1 1 30 30 ILE HD13 H 1 0.860 0.02 . 1 . . . . . . . . 4899 1 208 . 1 1 30 30 ILE CD1 C 13 13.614 0.02 . 1 . . . . . . . . 4899 1 209 . 1 1 31 31 TYR N N 15 123.821 0.02 . 1 . . . . . . . . 4899 1 210 . 1 1 31 31 TYR H H 1 9.324 0.02 . 1 . . . . . . . . 4899 1 211 . 1 1 31 31 TYR CA C 13 55.993 0.02 . 1 . . . . . . . . 4899 1 212 . 1 1 31 31 TYR HA H 1 5.072 0.004 . 1 . . . . . . . . 4899 1 213 . 1 1 31 31 TYR CB C 13 42.347 0.02 . 1 . . . . . . . . 4899 1 214 . 1 1 31 31 TYR HB2 H 1 3.344 0.001 . 1 . . . . . . . . 4899 1 215 . 1 1 31 31 TYR HB3 H 1 2.776 0.02 . 1 . . . . . . . . 4899 1 216 . 1 1 31 31 TYR CD1 C 13 133.1318 0.02 . 3 . . . . . . . . 4899 1 217 . 1 1 31 31 TYR HD1 H 1 7.142 0.003 . 3 . . . . . . . . 4899 1 218 . 1 1 31 31 TYR CE1 C 13 118.1188 0.02 . 3 . . . . . . . . 4899 1 219 . 1 1 31 31 TYR HE1 H 1 7.349 0.004 . 3 . . . . . . . . 4899 1 220 . 1 1 32 32 PRO CD C 13 50.840 0.02 . 1 . . . . . . . . 4899 1 221 . 1 1 32 32 PRO CA C 13 62.538 0.02 . 1 . . . . . . . . 4899 1 222 . 1 1 32 32 PRO HA H 1 4.976 0.001 . 1 . . . . . . . . 4899 1 223 . 1 1 32 32 PRO CB C 13 32.511 0.02 . 1 . . . . . . . . 4899 1 224 . 1 1 32 32 PRO HB2 H 1 2.599 0.02 . 1 . . . . . . . . 4899 1 225 . 1 1 32 32 PRO HB3 H 1 2.133 0.006 . 1 . . . . . . . . 4899 1 226 . 1 1 32 32 PRO CG C 13 27.242 0.02 . 1 . . . . . . . . 4899 1 227 . 1 1 32 32 PRO HG2 H 1 2.369 0.02 . 1 . . . . . . . . 4899 1 228 . 1 1 32 32 PRO HG3 H 1 2.208 0.001 . 1 . . . . . . . . 4899 1 229 . 1 1 32 32 PRO HD2 H 1 4.158 0.02 . 1 . . . . . . . . 4899 1 230 . 1 1 32 32 PRO HD3 H 1 4.009 0.006 . 1 . . . . . . . . 4899 1 231 . 1 1 33 33 ALA N N 15 122.141 0.02 . 1 . . . . . . . . 4899 1 232 . 1 1 33 33 ALA H H 1 8.968 0.02 . 1 . . . . . . . . 4899 1 233 . 1 1 33 33 ALA CA C 13 50.889 0.02 . 1 . . . . . . . . 4899 1 234 . 1 1 33 33 ALA HA H 1 5.218 0.003 . 1 . . . . . . . . 4899 1 235 . 1 1 33 33 ALA HB1 H 1 0.915 0.002 . 1 . . . . . . . . 4899 1 236 . 1 1 33 33 ALA HB2 H 1 0.915 0.002 . 1 . . . . . . . . 4899 1 237 . 1 1 33 33 ALA HB3 H 1 0.915 0.002 . 1 . . . . . . . . 4899 1 238 . 1 1 33 33 ALA CB C 13 23.161 0.02 . 1 . . . . . . . . 4899 1 239 . 1 1 34 34 THR N N 15 108.216 0.02 . 1 . . . . . . . . 4899 1 240 . 1 1 34 34 THR H H 1 8.044 0.02 . 1 . . . . . . . . 4899 1 241 . 1 1 34 34 THR CA C 13 59.949 0.02 . 1 . . . . . . . . 4899 1 242 . 1 1 34 34 THR HA H 1 5.208 0.001 . 1 . . . . . . . . 4899 1 243 . 1 1 34 34 THR CB C 13 71.598 0.02 . 1 . . . . . . . . 4899 1 244 . 1 1 34 34 THR HB H 1 3.682 0.02 . 1 . . . . . . . . 4899 1 245 . 1 1 34 34 THR HG21 H 1 1.104 0.001 . 1 . . . . . . . . 4899 1 246 . 1 1 34 34 THR HG22 H 1 1.104 0.001 . 1 . . . . . . . . 4899 1 247 . 1 1 34 34 THR HG23 H 1 1.104 0.001 . 1 . . . . . . . . 4899 1 248 . 1 1 34 34 THR CG2 C 13 21.528 0.02 . 1 . . . . . . . . 4899 1 249 . 1 1 35 35 ILE N N 15 119.503 0.02 . 1 . . . . . . . . 4899 1 250 . 1 1 35 35 ILE H H 1 8.306 0.02 . 1 . . . . . . . . 4899 1 251 . 1 1 35 35 ILE CA C 13 63.060 0.02 . 1 . . . . . . . . 4899 1 252 . 1 1 35 35 ILE HA H 1 3.945 0.001 . 1 . . . . . . . . 4899 1 253 . 1 1 35 35 ILE CB C 13 37.883 0.02 . 1 . . . . . . . . 4899 1 254 . 1 1 35 35 ILE HB H 1 1.929 0.02 . 1 . . . . . . . . 4899 1 255 . 1 1 35 35 ILE HG21 H 1 0.647 0.001 . 1 . . . . . . . . 4899 1 256 . 1 1 35 35 ILE HG22 H 1 0.647 0.001 . 1 . . . . . . . . 4899 1 257 . 1 1 35 35 ILE HG23 H 1 0.647 0.001 . 1 . . . . . . . . 4899 1 258 . 1 1 35 35 ILE CG2 C 13 18.783 0.02 . 1 . . . . . . . . 4899 1 259 . 1 1 35 35 ILE CG1 C 13 27.603 0.010 . 1 . . . . . . . . 4899 1 260 . 1 1 35 35 ILE HG12 H 1 1.621 0.001 . 1 . . . . . . . . 4899 1 261 . 1 1 35 35 ILE HG13 H 1 0.552 0.02 . 1 . . . . . . . . 4899 1 262 . 1 1 35 35 ILE HD11 H 1 0.609 0.005 . 1 . . . . . . . . 4899 1 263 . 1 1 35 35 ILE HD12 H 1 0.609 0.005 . 1 . . . . . . . . 4899 1 264 . 1 1 35 35 ILE HD13 H 1 0.609 0.005 . 1 . . . . . . . . 4899 1 265 . 1 1 35 35 ILE CD1 C 13 14.701 0.02 . 1 . . . . . . . . 4899 1 266 . 1 1 36 36 ALA N N 15 131.347 0.02 . 1 . . . . . . . . 4899 1 267 . 1 1 36 36 ALA H H 1 9.571 0.02 . 1 . . . . . . . . 4899 1 268 . 1 1 36 36 ALA CA C 13 53.024 0.02 . 1 . . . . . . . . 4899 1 269 . 1 1 36 36 ALA HA H 1 4.463 0.003 . 1 . . . . . . . . 4899 1 270 . 1 1 36 36 ALA HB1 H 1 1.277 0.002 . 1 . . . . . . . . 4899 1 271 . 1 1 36 36 ALA HB2 H 1 1.277 0.002 . 1 . . . . . . . . 4899 1 272 . 1 1 36 36 ALA HB3 H 1 1.277 0.002 . 1 . . . . . . . . 4899 1 273 . 1 1 36 36 ALA CB C 13 19.819 0.02 . 1 . . . . . . . . 4899 1 274 . 1 1 37 37 SER N N 15 107.079 0.02 . 1 . . . . . . . . 4899 1 275 . 1 1 37 37 SER H H 1 7.627 0.02 . 1 . . . . . . . . 4899 1 276 . 1 1 37 37 SER CA C 13 57.343 0.02 . 1 . . . . . . . . 4899 1 277 . 1 1 37 37 SER HA H 1 4.420 0.002 . 1 . . . . . . . . 4899 1 278 . 1 1 37 37 SER CB C 13 63.245 0.02 . 1 . . . . . . . . 4899 1 279 . 1 1 37 37 SER HB2 H 1 3.768 0.006 . 1 . . . . . . . . 4899 1 280 . 1 1 37 37 SER HB3 H 1 3.666 0.006 . 1 . . . . . . . . 4899 1 281 . 1 1 38 38 ILE N N 15 117.664 0.02 . 1 . . . . . . . . 4899 1 282 . 1 1 38 38 ILE H H 1 8.462 0.02 . 1 . . . . . . . . 4899 1 283 . 1 1 38 38 ILE CA C 13 61.244 0.02 . 1 . . . . . . . . 4899 1 284 . 1 1 38 38 ILE HA H 1 4.203 0.02 . 1 . . . . . . . . 4899 1 285 . 1 1 38 38 ILE CB C 13 42.678 0.02 . 1 . . . . . . . . 4899 1 286 . 1 1 38 38 ILE HB H 1 1.051 0.02 . 1 . . . . . . . . 4899 1 287 . 1 1 38 38 ILE HG21 H 1 0.083 0.003 . 1 . . . . . . . . 4899 1 288 . 1 1 38 38 ILE HG22 H 1 0.083 0.003 . 1 . . . . . . . . 4899 1 289 . 1 1 38 38 ILE HG23 H 1 0.083 0.003 . 1 . . . . . . . . 4899 1 290 . 1 1 38 38 ILE CG2 C 13 15.814 0.02 . 1 . . . . . . . . 4899 1 291 . 1 1 38 38 ILE CG1 C 13 29.097 0.02 . 1 . . . . . . . . 4899 1 292 . 1 1 38 38 ILE HG12 H 1 1.237 0.02 . 1 . . . . . . . . 4899 1 293 . 1 1 38 38 ILE HG13 H 1 0.507 0.02 . 1 . . . . . . . . 4899 1 294 . 1 1 38 38 ILE HD11 H 1 0.707 0.002 . 1 . . . . . . . . 4899 1 295 . 1 1 38 38 ILE HD12 H 1 0.707 0.002 . 1 . . . . . . . . 4899 1 296 . 1 1 38 38 ILE HD13 H 1 0.707 0.002 . 1 . . . . . . . . 4899 1 297 . 1 1 38 38 ILE CD1 C 13 14.033 0.02 . 1 . . . . . . . . 4899 1 298 . 1 1 39 39 ASP N N 15 124.375 0.02 . 1 . . . . . . . . 4899 1 299 . 1 1 39 39 ASP H H 1 8.703 0.02 . 1 . . . . . . . . 4899 1 300 . 1 1 39 39 ASP CA C 13 51.715 0.02 . 1 . . . . . . . . 4899 1 301 . 1 1 39 39 ASP HA H 1 4.791 0.02 . 1 . . . . . . . . 4899 1 302 . 1 1 39 39 ASP CB C 13 40.590 0.02 . 1 . . . . . . . . 4899 1 303 . 1 1 39 39 ASP HB2 H 1 3.192 0.02 . 1 . . . . . . . . 4899 1 304 . 1 1 39 39 ASP HB3 H 1 2.210 0.02 . 1 . . . . . . . . 4899 1 305 . 1 1 40 40 PHE N N 15 120.138 0.02 . 1 . . . . . . . . 4899 1 306 . 1 1 40 40 PHE H H 1 8.710 0.02 . 1 . . . . . . . . 4899 1 307 . 1 1 40 40 PHE CA C 13 61.687 0.02 . 1 . . . . . . . . 4899 1 308 . 1 1 40 40 PHE HA H 1 4.142 0.02 . 1 . . . . . . . . 4899 1 309 . 1 1 40 40 PHE CB C 13 38.678 0.02 . 1 . . . . . . . . 4899 1 310 . 1 1 40 40 PHE HB2 H 1 3.331 0.02 . 1 . . . . . . . . 4899 1 311 . 1 1 40 40 PHE HB3 H 1 2.977 0.02 . 1 . . . . . . . . 4899 1 312 . 1 1 40 40 PHE CD1 C 13 131.5788 0.02 . 3 . . . . . . . . 4899 1 313 . 1 1 40 40 PHE HD1 H 1 7.410 0.02 . 3 . . . . . . . . 4899 1 314 . 1 1 40 40 PHE CE1 C 13 131.5788 0.02 . 3 . . . . . . . . 4899 1 315 . 1 1 40 40 PHE HE1 H 1 7.487 0.02 . 3 . . . . . . . . 4899 1 316 . 1 1 40 40 PHE CZ C 13 130.5438 0.02 . 1 . . . . . . . . 4899 1 317 . 1 1 40 40 PHE HZ H 1 7.495 0.001 . 1 . . . . . . . . 4899 1 318 . 1 1 41 41 LYS N N 15 116.544 0.02 . 1 . . . . . . . . 4899 1 319 . 1 1 41 41 LYS H H 1 8.322 0.02 . 1 . . . . . . . . 4899 1 320 . 1 1 41 41 LYS CA C 13 58.484 0.02 . 1 . . . . . . . . 4899 1 321 . 1 1 41 41 LYS HA H 1 4.294 0.02 . 1 . . . . . . . . 4899 1 322 . 1 1 41 41 LYS CB C 13 31.695 0.02 . 1 . . . . . . . . 4899 1 323 . 1 1 41 41 LYS HB2 H 1 2.020 0.02 . 1 . . . . . . . . 4899 1 324 . 1 1 41 41 LYS HB3 H 1 2.022 0.002 . 1 . . . . . . . . 4899 1 325 . 1 1 41 41 LYS CG C 13 24.645 0.02 . 1 . . . . . . . . 4899 1 326 . 1 1 41 41 LYS HG2 H 1 1.578 0.02 . 1 . . . . . . . . 4899 1 327 . 1 1 41 41 LYS HG3 H 1 1.465 0.006 . 1 . . . . . . . . 4899 1 328 . 1 1 41 41 LYS CD C 13 28.726 0.02 . 1 . . . . . . . . 4899 1 329 . 1 1 41 41 LYS HD2 H 1 1.760 0.006 . 2 . . . . . . . . 4899 1 330 . 1 1 41 41 LYS CE C 13 41.497 0.02 . 1 . . . . . . . . 4899 1 331 . 1 1 41 41 LYS HE2 H 1 3.061 0.02 . 2 . . . . . . . . 4899 1 332 . 1 1 42 42 ARG N N 15 114.036 0.02 . 1 . . . . . . . . 4899 1 333 . 1 1 42 42 ARG H H 1 7.623 0.02 . 1 . . . . . . . . 4899 1 334 . 1 1 42 42 ARG CA C 13 56.183 0.02 . 1 . . . . . . . . 4899 1 335 . 1 1 42 42 ARG HA H 1 4.241 0.02 . 1 . . . . . . . . 4899 1 336 . 1 1 42 42 ARG CB C 13 30.878 0.02 . 1 . . . . . . . . 4899 1 337 . 1 1 42 42 ARG HB2 H 1 1.957 0.002 . 1 . . . . . . . . 4899 1 338 . 1 1 42 42 ARG HB3 H 1 1.469 0.003 . 1 . . . . . . . . 4899 1 339 . 1 1 42 42 ARG CG C 13 28.059 0.02 . 1 . . . . . . . . 4899 1 340 . 1 1 42 42 ARG HG2 H 1 1.694 0.001 . 1 . . . . . . . . 4899 1 341 . 1 1 42 42 ARG HG3 H 1 1.547 0.002 . 1 . . . . . . . . 4899 1 342 . 1 1 42 42 ARG CD C 13 42.974 0.02 . 1 . . . . . . . . 4899 1 343 . 1 1 42 42 ARG HD2 H 1 3.225 0.003 . 1 . . . . . . . . 4899 1 344 . 1 1 42 42 ARG HD3 H 1 3.167 0.02 . 1 . . . . . . . . 4899 1 345 . 1 1 43 43 GLU N N 15 112.530 0.02 . 1 . . . . . . . . 4899 1 346 . 1 1 43 43 GLU H H 1 8.161 0.02 . 1 . . . . . . . . 4899 1 347 . 1 1 43 43 GLU CA C 13 57.519 0.02 . 1 . . . . . . . . 4899 1 348 . 1 1 43 43 GLU HA H 1 3.754 0.006 . 1 . . . . . . . . 4899 1 349 . 1 1 43 43 GLU CB C 13 26.203 0.02 . 1 . . . . . . . . 4899 1 350 . 1 1 43 43 GLU HB2 H 1 2.501 0.006 . 1 . . . . . . . . 4899 1 351 . 1 1 43 43 GLU HB3 H 1 2.215 0.006 . 1 . . . . . . . . 4899 1 352 . 1 1 43 43 GLU CG C 13 36.592 0.02 . 1 . . . . . . . . 4899 1 353 . 1 1 43 43 GLU HG2 H 1 2.221 0.006 . 1 . . . . . . . . 4899 1 354 . 1 1 43 43 GLU HG3 H 1 1.561 0.006 . 1 . . . . . . . . 4899 1 355 . 1 1 44 44 THR N N 15 107.014 0.02 . 1 . . . . . . . . 4899 1 356 . 1 1 44 44 THR H H 1 7.991 0.02 . 1 . . . . . . . . 4899 1 357 . 1 1 44 44 THR CA C 13 58.945 0.02 . 1 . . . . . . . . 4899 1 358 . 1 1 44 44 THR HA H 1 5.135 0.02 . 1 . . . . . . . . 4899 1 359 . 1 1 44 44 THR CB C 13 72.502 0.02 . 1 . . . . . . . . 4899 1 360 . 1 1 44 44 THR HB H 1 4.180 0.02 . 1 . . . . . . . . 4899 1 361 . 1 1 44 44 THR HG21 H 1 1.107 0.006 . 1 . . . . . . . . 4899 1 362 . 1 1 44 44 THR HG22 H 1 1.107 0.006 . 1 . . . . . . . . 4899 1 363 . 1 1 44 44 THR HG23 H 1 1.107 0.006 . 1 . . . . . . . . 4899 1 364 . 1 1 44 44 THR CG2 C 13 21.009 0.02 . 1 . . . . . . . . 4899 1 365 . 1 1 45 45 CYS N N 15 111.585 0.02 . 1 . . . . . . . . 4899 1 366 . 1 1 45 45 CYS H H 1 9.450 0.02 . 1 . . . . . . . . 4899 1 367 . 1 1 45 45 CYS CA C 13 54.874 0.02 . 1 . . . . . . . . 4899 1 368 . 1 1 45 45 CYS HA H 1 5.186 0.001 . 1 . . . . . . . . 4899 1 369 . 1 1 45 45 CYS CB C 13 32.168 0.02 . 1 . . . . . . . . 4899 1 370 . 1 1 45 45 CYS HB2 H 1 3.123 0.005 . 1 . . . . . . . . 4899 1 371 . 1 1 45 45 CYS HB3 H 1 2.673 0.001 . 1 . . . . . . . . 4899 1 372 . 1 1 46 46 VAL N N 15 116.236 0.02 . 1 . . . . . . . . 4899 1 373 . 1 1 46 46 VAL H H 1 8.045 0.02 . 1 . . . . . . . . 4899 1 374 . 1 1 46 46 VAL CA C 13 61.605 0.02 . 1 . . . . . . . . 4899 1 375 . 1 1 46 46 VAL HA H 1 4.552 0.02 . 1 . . . . . . . . 4899 1 376 . 1 1 46 46 VAL CB C 13 32.520 0.02 . 1 . . . . . . . . 4899 1 377 . 1 1 46 46 VAL HB H 1 1.924 0.02 . 1 . . . . . . . . 4899 1 378 . 1 1 46 46 VAL HG11 H 1 0.711 0.003 . 1 . . . . . . . . 4899 1 379 . 1 1 46 46 VAL HG12 H 1 0.711 0.003 . 1 . . . . . . . . 4899 1 380 . 1 1 46 46 VAL HG13 H 1 0.711 0.003 . 1 . . . . . . . . 4899 1 381 . 1 1 46 46 VAL HG21 H 1 0.797 0.006 . 1 . . . . . . . . 4899 1 382 . 1 1 46 46 VAL HG22 H 1 0.797 0.006 . 1 . . . . . . . . 4899 1 383 . 1 1 46 46 VAL HG23 H 1 0.797 0.006 . 1 . . . . . . . . 4899 1 384 . 1 1 46 46 VAL CG1 C 13 20.789 0.02 . 1 . . . . . . . . 4899 1 385 . 1 1 46 46 VAL CG2 C 13 21.157 0.02 . 1 . . . . . . . . 4899 1 386 . 1 1 47 47 VAL N N 15 116.632 0.02 . 1 . . . . . . . . 4899 1 387 . 1 1 47 47 VAL H H 1 8.631 0.02 . 1 . . . . . . . . 4899 1 388 . 1 1 47 47 VAL CA C 13 57.742 0.02 . 1 . . . . . . . . 4899 1 389 . 1 1 47 47 VAL HA H 1 5.009 0.001 . 1 . . . . . . . . 4899 1 390 . 1 1 47 47 VAL CB C 13 33.546 0.02 . 1 . . . . . . . . 4899 1 391 . 1 1 47 47 VAL HB H 1 1.386 0.02 . 1 . . . . . . . . 4899 1 392 . 1 1 47 47 VAL HG11 H 1 0.473 0.02 . 1 . . . . . . . . 4899 1 393 . 1 1 47 47 VAL HG12 H 1 0.473 0.02 . 1 . . . . . . . . 4899 1 394 . 1 1 47 47 VAL HG13 H 1 0.473 0.02 . 1 . . . . . . . . 4899 1 395 . 1 1 47 47 VAL HG21 H 1 0.259 0.02 . 1 . . . . . . . . 4899 1 396 . 1 1 47 47 VAL HG22 H 1 0.259 0.02 . 1 . . . . . . . . 4899 1 397 . 1 1 47 47 VAL HG23 H 1 0.259 0.02 . 1 . . . . . . . . 4899 1 398 . 1 1 47 47 VAL CG1 C 13 22.716 0.02 . 1 . . . . . . . . 4899 1 399 . 1 1 47 47 VAL CG2 C 13 17.521 0.02 . 1 . . . . . . . . 4899 1 400 . 1 1 48 48 VAL N N 15 116.097 0.02 . 1 . . . . . . . . 4899 1 401 . 1 1 48 48 VAL H H 1 8.423 0.02 . 1 . . . . . . . . 4899 1 402 . 1 1 48 48 VAL CA C 13 59.236 0.02 . 1 . . . . . . . . 4899 1 403 . 1 1 48 48 VAL HA H 1 4.471 0.02 . 1 . . . . . . . . 4899 1 404 . 1 1 48 48 VAL CB C 13 33.126 0.02 . 1 . . . . . . . . 4899 1 405 . 1 1 48 48 VAL HB H 1 1.735 0.02 . 1 . . . . . . . . 4899 1 406 . 1 1 48 48 VAL HG11 H 1 0.723 0.02 . 1 . . . . . . . . 4899 1 407 . 1 1 48 48 VAL HG12 H 1 0.723 0.02 . 1 . . . . . . . . 4899 1 408 . 1 1 48 48 VAL HG13 H 1 0.723 0.02 . 1 . . . . . . . . 4899 1 409 . 1 1 48 48 VAL HG21 H 1 0.721 0.001 . 1 . . . . . . . . 4899 1 410 . 1 1 48 48 VAL HG22 H 1 0.721 0.001 . 1 . . . . . . . . 4899 1 411 . 1 1 48 48 VAL HG23 H 1 0.721 0.001 . 1 . . . . . . . . 4899 1 412 . 1 1 48 48 VAL CG1 C 13 20.085 0.02 . 1 . . . . . . . . 4899 1 413 . 1 1 48 48 VAL CG2 C 13 20.085 0.02 . 1 . . . . . . . . 4899 1 414 . 1 1 49 49 TYR N N 15 126.566 0.02 . 1 . . . . . . . . 4899 1 415 . 1 1 49 49 TYR H H 1 8.631 0.02 . 1 . . . . . . . . 4899 1 416 . 1 1 49 49 TYR CA C 13 59.367 0.02 . 1 . . . . . . . . 4899 1 417 . 1 1 49 49 TYR HA H 1 4.552 0.002 . 1 . . . . . . . . 4899 1 418 . 1 1 49 49 TYR CB C 13 37.210 0.02 . 1 . . . . . . . . 4899 1 419 . 1 1 49 49 TYR HB2 H 1 2.857 0.02 . 1 . . . . . . . . 4899 1 420 . 1 1 49 49 TYR HB3 H 1 2.549 0.02 . 1 . . . . . . . . 4899 1 421 . 1 1 49 49 TYR CD1 C 13 132.0968 0.02 . 1 . . . . . . . . 4899 1 422 . 1 1 49 49 TYR HD1 H 1 6.665 0.003 . 1 . . . . . . . . 4899 1 423 . 1 1 49 49 TYR CE1 C 13 117.0838 0.02 . 1 . . . . . . . . 4899 1 424 . 1 1 49 49 TYR HE1 H 1 6.478 0.001 . 1 . . . . . . . . 4899 1 425 . 1 1 50 50 THR N N 15 120.847 0.02 . 1 . . . . . . . . 4899 1 426 . 1 1 50 50 THR H H 1 8.630 0.02 . 1 . . . . . . . . 4899 1 427 . 1 1 50 50 THR CA C 13 64.681 0.02 . 1 . . . . . . . . 4899 1 428 . 1 1 50 50 THR HA H 1 3.885 0.02 . 1 . . . . . . . . 4899 1 429 . 1 1 50 50 THR CB C 13 68.935 0.02 . 1 . . . . . . . . 4899 1 430 . 1 1 50 50 THR HB H 1 3.956 0.002 . 1 . . . . . . . . 4899 1 431 . 1 1 50 50 THR HG21 H 1 1.264 0.002 . 1 . . . . . . . . 4899 1 432 . 1 1 50 50 THR HG22 H 1 1.264 0.002 . 1 . . . . . . . . 4899 1 433 . 1 1 50 50 THR HG23 H 1 1.264 0.002 . 1 . . . . . . . . 4899 1 434 . 1 1 50 50 THR CG2 C 13 22.156 0.02 . 1 . . . . . . . . 4899 1 435 . 1 1 51 51 GLY N N 15 111.779 0.02 . 1 . . . . . . . . 4899 1 436 . 1 1 51 51 GLY H H 1 9.222 0.02 . 1 . . . . . . . . 4899 1 437 . 1 1 51 51 GLY CA C 13 45.827 0.02 . 1 . . . . . . . . 4899 1 438 . 1 1 51 51 GLY HA2 H 1 4.001 0.02 . 1 . . . . . . . . 4899 1 439 . 1 1 51 51 GLY HA3 H 1 3.500 0.02 . 1 . . . . . . . . 4899 1 440 . 1 1 52 52 TYR N N 15 116.262 0.02 . 1 . . . . . . . . 4899 1 441 . 1 1 52 52 TYR H H 1 7.878 0.02 . 1 . . . . . . . . 4899 1 442 . 1 1 52 52 TYR CA C 13 58.632 0.02 . 1 . . . . . . . . 4899 1 443 . 1 1 52 52 TYR HA H 1 4.475 0.002 . 1 . . . . . . . . 4899 1 444 . 1 1 52 52 TYR CB C 13 39.487 0.02 . 1 . . . . . . . . 4899 1 445 . 1 1 52 52 TYR HB2 H 1 3.122 0.006 . 1 . . . . . . . . 4899 1 446 . 1 1 52 52 TYR HB3 H 1 2.536 0.02 . 1 . . . . . . . . 4899 1 447 . 1 1 52 52 TYR CD1 C 13 132.6148 0.02 . 3 . . . . . . . . 4899 1 448 . 1 1 52 52 TYR HD1 H 1 6.937 0.002 . 3 . . . . . . . . 4899 1 449 . 1 1 52 52 TYR CE1 C 13 118.1188 0.02 . 3 . . . . . . . . 4899 1 450 . 1 1 52 52 TYR HE1 H 1 6.822 0.003 . 3 . . . . . . . . 4899 1 451 . 1 1 53 53 GLY N N 15 102.991 0.02 . 1 . . . . . . . . 4899 1 452 . 1 1 53 53 GLY H H 1 8.186 0.02 . 1 . . . . . . . . 4899 1 453 . 1 1 53 53 GLY CA C 13 45.720 0.02 . 1 . . . . . . . . 4899 1 454 . 1 1 53 53 GLY HA2 H 1 4.073 0.02 . 1 . . . . . . . . 4899 1 455 . 1 1 53 53 GLY HA3 H 1 3.679 0.02 . 1 . . . . . . . . 4899 1 456 . 1 1 54 54 ASN N N 15 113.547 0.02 . 1 . . . . . . . . 4899 1 457 . 1 1 54 54 ASN H H 1 8.136 0.02 . 1 . . . . . . . . 4899 1 458 . 1 1 54 54 ASN CA C 13 53.080 0.02 . 1 . . . . . . . . 4899 1 459 . 1 1 54 54 ASN HA H 1 4.689 0.02 . 1 . . . . . . . . 4899 1 460 . 1 1 54 54 ASN CB C 13 37.429 0.02 . 1 . . . . . . . . 4899 1 461 . 1 1 54 54 ASN HB2 H 1 2.729 0.02 . 1 . . . . . . . . 4899 1 462 . 1 1 54 54 ASN HB3 H 1 2.621 0.002 . 1 . . . . . . . . 4899 1 463 . 1 1 54 54 ASN ND2 N 15 110.768 0.02 . 1 . . . . . . . . 4899 1 464 . 1 1 54 54 ASN HD21 H 1 7.588 0.02 . 1 . . . . . . . . 4899 1 465 . 1 1 54 54 ASN HD22 H 1 5.685 0.02 . 1 . . . . . . . . 4899 1 466 . 1 1 55 55 ARG N N 15 115.051 0.02 . 1 . . . . . . . . 4899 1 467 . 1 1 55 55 ARG H H 1 8.577 0.02 . 1 . . . . . . . . 4899 1 468 . 1 1 55 55 ARG CA C 13 53.769 0.02 . 1 . . . . . . . . 4899 1 469 . 1 1 55 55 ARG HA H 1 5.753 0.02 . 1 . . . . . . . . 4899 1 470 . 1 1 55 55 ARG CB C 13 33.946 0.02 . 1 . . . . . . . . 4899 1 471 . 1 1 55 55 ARG HB2 H 1 1.621 0.02 . 1 . . . . . . . . 4899 1 472 . 1 1 55 55 ARG HB3 H 1 1.620 0.001 . 1 . . . . . . . . 4899 1 473 . 1 1 55 55 ARG CG C 13 26.500 0.02 . 1 . . . . . . . . 4899 1 474 . 1 1 55 55 ARG HG2 H 1 1.565 0.001 . 2 . . . . . . . . 4899 1 475 . 1 1 55 55 ARG CD C 13 43.568 0.02 . 1 . . . . . . . . 4899 1 476 . 1 1 55 55 ARG HD2 H 1 3.172 0.006 . 1 . . . . . . . . 4899 1 477 . 1 1 55 55 ARG HD3 H 1 2.974 0.006 . 1 . . . . . . . . 4899 1 478 . 1 1 56 56 GLU N N 15 115.862 0.02 . 1 . . . . . . . . 4899 1 479 . 1 1 56 56 GLU H H 1 8.478 0.02 . 1 . . . . . . . . 4899 1 480 . 1 1 56 56 GLU CA C 13 55.595 0.02 . 1 . . . . . . . . 4899 1 481 . 1 1 56 56 GLU HA H 1 4.699 0.02 . 1 . . . . . . . . 4899 1 482 . 1 1 56 56 GLU CB C 13 33.743 0.02 . 1 . . . . . . . . 4899 1 483 . 1 1 56 56 GLU HB2 H 1 2.311 0.001 . 1 . . . . . . . . 4899 1 484 . 1 1 56 56 GLU HB3 H 1 2.313 0.002 . 1 . . . . . . . . 4899 1 485 . 1 1 56 56 GLU CG C 13 35.099 0.02 . 1 . . . . . . . . 4899 1 486 . 1 1 56 56 GLU HG2 H 1 2.552 0.02 . 1 . . . . . . . . 4899 1 487 . 1 1 56 56 GLU HG3 H 1 2.459 0.02 . 1 . . . . . . . . 4899 1 488 . 1 1 57 57 GLU N N 15 121.476 0.02 . 1 . . . . . . . . 4899 1 489 . 1 1 57 57 GLU H H 1 8.747 0.02 . 1 . . . . . . . . 4899 1 490 . 1 1 57 57 GLU CA C 13 55.428 0.02 . 1 . . . . . . . . 4899 1 491 . 1 1 57 57 GLU HA H 1 5.348 0.001 . 1 . . . . . . . . 4899 1 492 . 1 1 57 57 GLU CB C 13 30.796 0.02 . 1 . . . . . . . . 4899 1 493 . 1 1 57 57 GLU HB2 H 1 2.018 0.02 . 1 . . . . . . . . 4899 1 494 . 1 1 57 57 GLU HB3 H 1 1.943 0.02 . 1 . . . . . . . . 4899 1 495 . 1 1 57 57 GLU CG C 13 37.429 0.02 . 1 . . . . . . . . 4899 1 496 . 1 1 57 57 GLU HG2 H 1 2.320 0.02 . 1 . . . . . . . . 4899 1 497 . 1 1 57 57 GLU HG3 H 1 2.124 0.004 . 1 . . . . . . . . 4899 1 498 . 1 1 58 58 GLN N N 15 120.228 0.02 . 1 . . . . . . . . 4899 1 499 . 1 1 58 58 GLN H H 1 9.184 0.02 . 1 . . . . . . . . 4899 1 500 . 1 1 58 58 GLN CA C 13 53.342 0.02 . 1 . . . . . . . . 4899 1 501 . 1 1 58 58 GLN HA H 1 4.604 0.002 . 1 . . . . . . . . 4899 1 502 . 1 1 58 58 GLN CB C 13 31.583 0.02 . 1 . . . . . . . . 4899 1 503 . 1 1 58 58 GLN HB2 H 1 2.208 0.02 . 1 . . . . . . . . 4899 1 504 . 1 1 58 58 GLN HB3 H 1 1.271 0.02 . 1 . . . . . . . . 4899 1 505 . 1 1 58 58 GLN CG C 13 32.179 0.02 . 1 . . . . . . . . 4899 1 506 . 1 1 58 58 GLN HG2 H 1 1.919 0.004 . 2 . . . . . . . . 4899 1 507 . 1 1 58 58 GLN NE2 N 15 109.203 0.02 . 1 . . . . . . . . 4899 1 508 . 1 1 58 58 GLN HE21 H 1 7.183 0.02 . 1 . . . . . . . . 4899 1 509 . 1 1 58 58 GLN HE22 H 1 6.687 0.02 . 1 . . . . . . . . 4899 1 510 . 1 1 59 59 ASN N N 15 116.945 0.02 . 1 . . . . . . . . 4899 1 511 . 1 1 59 59 ASN H H 1 9.297 0.02 . 1 . . . . . . . . 4899 1 512 . 1 1 59 59 ASN CA C 13 53.404 0.02 . 1 . . . . . . . . 4899 1 513 . 1 1 59 59 ASN HA H 1 4.884 0.003 . 1 . . . . . . . . 4899 1 514 . 1 1 59 59 ASN CB C 13 37.623 0.02 . 1 . . . . . . . . 4899 1 515 . 1 1 59 59 ASN HB2 H 1 3.064 0.02 . 1 . . . . . . . . 4899 1 516 . 1 1 59 59 ASN HB3 H 1 2.663 0.02 . 1 . . . . . . . . 4899 1 517 . 1 1 60 60 LEU N N 15 122.786 0.02 . 1 . . . . . . . . 4899 1 518 . 1 1 60 60 LEU H H 1 8.501 0.02 . 1 . . . . . . . . 4899 1 519 . 1 1 60 60 LEU CA C 13 58.060 0.02 . 1 . . . . . . . . 4899 1 520 . 1 1 60 60 LEU HA H 1 3.747 0.02 . 1 . . . . . . . . 4899 1 521 . 1 1 60 60 LEU CB C 13 42.001 0.02 . 1 . . . . . . . . 4899 1 522 . 1 1 60 60 LEU HB2 H 1 1.750 0.006 . 1 . . . . . . . . 4899 1 523 . 1 1 60 60 LEU HB3 H 1 1.559 0.005 . 1 . . . . . . . . 4899 1 524 . 1 1 60 60 LEU CG C 13 27.465 0.02 . 1 . . . . . . . . 4899 1 525 . 1 1 60 60 LEU HG H 1 1.110 0.02 . 1 . . . . . . . . 4899 1 526 . 1 1 60 60 LEU HD11 H 1 0.837 0.003 . 1 . . . . . . . . 4899 1 527 . 1 1 60 60 LEU HD12 H 1 0.837 0.003 . 1 . . . . . . . . 4899 1 528 . 1 1 60 60 LEU HD13 H 1 0.837 0.003 . 1 . . . . . . . . 4899 1 529 . 1 1 60 60 LEU HD21 H 1 0.711 0.02 . 1 . . . . . . . . 4899 1 530 . 1 1 60 60 LEU HD22 H 1 0.711 0.02 . 1 . . . . . . . . 4899 1 531 . 1 1 60 60 LEU HD23 H 1 0.711 0.02 . 1 . . . . . . . . 4899 1 532 . 1 1 60 60 LEU CD1 C 13 25.164 0.02 . 1 . . . . . . . . 4899 1 533 . 1 1 60 60 LEU CD2 C 13 21.825 0.02 . 1 . . . . . . . . 4899 1 534 . 1 1 61 61 SER N N 15 108.271 0.02 . 1 . . . . . . . . 4899 1 535 . 1 1 61 61 SER H H 1 8.839 0.02 . 1 . . . . . . . . 4899 1 536 . 1 1 61 61 SER CA C 13 60.086 0.02 . 1 . . . . . . . . 4899 1 537 . 1 1 61 61 SER HA H 1 4.232 0.02 . 1 . . . . . . . . 4899 1 538 . 1 1 61 61 SER CB C 13 62.833 0.02 . 1 . . . . . . . . 4899 1 539 . 1 1 61 61 SER HB2 H 1 4.112 0.02 . 1 . . . . . . . . 4899 1 540 . 1 1 61 61 SER HB3 H 1 3.884 0.02 . 1 . . . . . . . . 4899 1 541 . 1 1 62 62 ASP N N 15 117.242 0.02 . 1 . . . . . . . . 4899 1 542 . 1 1 62 62 ASP H H 1 7.648 0.02 . 1 . . . . . . . . 4899 1 543 . 1 1 62 62 ASP CA C 13 54.440 0.02 . 1 . . . . . . . . 4899 1 544 . 1 1 62 62 ASP HA H 1 4.941 0.006 . 1 . . . . . . . . 4899 1 545 . 1 1 62 62 ASP CB C 13 41.119 0.02 . 1 . . . . . . . . 4899 1 546 . 1 1 62 62 ASP HB2 H 1 3.065 0.02 . 1 . . . . . . . . 4899 1 547 . 1 1 62 62 ASP HB3 H 1 2.876 0.02 . 1 . . . . . . . . 4899 1 548 . 1 1 63 63 LEU N N 15 117.610 0.02 . 1 . . . . . . . . 4899 1 549 . 1 1 63 63 LEU H H 1 7.147 0.02 . 1 . . . . . . . . 4899 1 550 . 1 1 63 63 LEU CA C 13 54.957 0.02 . 1 . . . . . . . . 4899 1 551 . 1 1 63 63 LEU HA H 1 4.167 0.02 . 1 . . . . . . . . 4899 1 552 . 1 1 63 63 LEU CB C 13 42.381 0.02 . 1 . . . . . . . . 4899 1 553 . 1 1 63 63 LEU HB2 H 1 1.620 0.02 . 1 . . . . . . . . 4899 1 554 . 1 1 63 63 LEU HB3 H 1 0.713 0.02 . 1 . . . . . . . . 4899 1 555 . 1 1 63 63 LEU CG C 13 25.780 0.02 . 1 . . . . . . . . 4899 1 556 . 1 1 63 63 LEU HG H 1 1.490 0.001 . 1 . . . . . . . . 4899 1 557 . 1 1 63 63 LEU HD11 H 1 -0.204 0.001 . 1 . . . . . . . . 4899 1 558 . 1 1 63 63 LEU HD12 H 1 -0.204 0.001 . 1 . . . . . . . . 4899 1 559 . 1 1 63 63 LEU HD13 H 1 -0.204 0.001 . 1 . . . . . . . . 4899 1 560 . 1 1 63 63 LEU HD21 H 1 0.297 0.001 . 1 . . . . . . . . 4899 1 561 . 1 1 63 63 LEU HD22 H 1 0.297 0.001 . 1 . . . . . . . . 4899 1 562 . 1 1 63 63 LEU HD23 H 1 0.297 0.001 . 1 . . . . . . . . 4899 1 563 . 1 1 63 63 LEU CD1 C 13 24.200 0.02 . 1 . . . . . . . . 4899 1 564 . 1 1 63 63 LEU CD2 C 13 21.528 0.02 . 1 . . . . . . . . 4899 1 565 . 1 1 64 64 LEU N N 15 119.184 0.02 . 1 . . . . . . . . 4899 1 566 . 1 1 64 64 LEU H H 1 8.504 0.02 . 1 . . . . . . . . 4899 1 567 . 1 1 64 64 LEU CA C 13 52.947 0.02 . 1 . . . . . . . . 4899 1 568 . 1 1 64 64 LEU HA H 1 4.966 0.02 . 1 . . . . . . . . 4899 1 569 . 1 1 64 64 LEU CB C 13 43.807 0.02 . 1 . . . . . . . . 4899 1 570 . 1 1 64 64 LEU HB2 H 1 1.684 0.001 . 1 . . . . . . . . 4899 1 571 . 1 1 64 64 LEU HB3 H 1 1.684 0.02 . 1 . . . . . . . . 4899 1 572 . 1 1 64 64 LEU CG C 13 27.094 0.02 . 1 . . . . . . . . 4899 1 573 . 1 1 64 64 LEU HG H 1 1.683 0.02 . 1 . . . . . . . . 4899 1 574 . 1 1 64 64 LEU HD11 H 1 0.888 0.02 . 1 . . . . . . . . 4899 1 575 . 1 1 64 64 LEU HD12 H 1 0.888 0.02 . 1 . . . . . . . . 4899 1 576 . 1 1 64 64 LEU HD13 H 1 0.888 0.02 . 1 . . . . . . . . 4899 1 577 . 1 1 64 64 LEU HD21 H 1 0.951 0.003 . 1 . . . . . . . . 4899 1 578 . 1 1 64 64 LEU HD22 H 1 0.951 0.003 . 1 . . . . . . . . 4899 1 579 . 1 1 64 64 LEU HD23 H 1 0.951 0.003 . 1 . . . . . . . . 4899 1 580 . 1 1 64 64 LEU CD1 C 13 25.449 0.02 . 1 . . . . . . . . 4899 1 581 . 1 1 64 64 LEU CD2 C 13 23.378 0.02 . 1 . . . . . . . . 4899 1 582 . 1 1 65 65 SER N N 15 112.987 0.02 . 1 . . . . . . . . 4899 1 583 . 1 1 65 65 SER H H 1 8.554 0.02 . 1 . . . . . . . . 4899 1 584 . 1 1 65 65 SER CA C 13 57.546 0.02 . 1 . . . . . . . . 4899 1 585 . 1 1 65 65 SER HA H 1 4.849 0.001 . 1 . . . . . . . . 4899 1 586 . 1 1 65 65 SER CB C 13 62.205 0.02 . 1 . . . . . . . . 4899 1 587 . 1 1 65 65 SER HB2 H 1 4.031 0.02 . 1 . . . . . . . . 4899 1 588 . 1 1 65 65 SER HB3 H 1 3.909 0.02 . 1 . . . . . . . . 4899 1 589 . 1 1 66 66 PRO CD C 13 50.298 0.02 . 1 . . . . . . . . 4899 1 590 . 1 1 66 66 PRO CA C 13 62.814 0.02 . 1 . . . . . . . . 4899 1 591 . 1 1 66 66 PRO HA H 1 4.401 0.007 . 1 . . . . . . . . 4899 1 592 . 1 1 66 66 PRO CB C 13 31.734 0.02 . 1 . . . . . . . . 4899 1 593 . 1 1 66 66 PRO HB2 H 1 2.057 0.02 . 1 . . . . . . . . 4899 1 594 . 1 1 66 66 PRO HB3 H 1 2.056 0.001 . 1 . . . . . . . . 4899 1 595 . 1 1 66 66 PRO CG C 13 27.519 0.02 . 1 . . . . . . . . 4899 1 596 . 1 1 66 66 PRO HG2 H 1 2.064 0.007 . 1 . . . . . . . . 4899 1 597 . 1 1 66 66 PRO HG3 H 1 1.993 0.006 . 1 . . . . . . . . 4899 1 598 . 1 1 66 66 PRO HD2 H 1 4.027 0.02 . 2 . . . . . . . . 4899 1 599 . 1 1 67 67 ILE N N 15 118.882 0.02 . 1 . . . . . . . . 4899 1 600 . 1 1 67 67 ILE H H 1 8.403 0.02 . 1 . . . . . . . . 4899 1 601 . 1 1 67 67 ILE CA C 13 61.026 0.02 . 1 . . . . . . . . 4899 1 602 . 1 1 67 67 ILE HA H 1 4.119 0.002 . 1 . . . . . . . . 4899 1 603 . 1 1 67 67 ILE CB C 13 38.428 0.02 . 1 . . . . . . . . 4899 1 604 . 1 1 67 67 ILE HB H 1 1.847 0.02 . 1 . . . . . . . . 4899 1 605 . 1 1 67 67 ILE HG21 H 1 0.917 0.02 . 1 . . . . . . . . 4899 1 606 . 1 1 67 67 ILE HG22 H 1 0.917 0.02 . 1 . . . . . . . . 4899 1 607 . 1 1 67 67 ILE HG23 H 1 0.917 0.02 . 1 . . . . . . . . 4899 1 608 . 1 1 67 67 ILE CG2 C 13 17.298 0.02 . 1 . . . . . . . . 4899 1 609 . 1 1 67 67 ILE CG1 C 13 26.871 0.02 . 1 . . . . . . . . 4899 1 610 . 1 1 67 67 ILE HG12 H 1 1.516 0.02 . 1 . . . . . . . . 4899 1 611 . 1 1 67 67 ILE HG13 H 1 1.190 0.02 . 1 . . . . . . . . 4899 1 612 . 1 1 67 67 ILE HD11 H 1 0.868 0.02 . 1 . . . . . . . . 4899 1 613 . 1 1 67 67 ILE HD12 H 1 0.868 0.02 . 1 . . . . . . . . 4899 1 614 . 1 1 67 67 ILE HD13 H 1 0.868 0.02 . 1 . . . . . . . . 4899 1 615 . 1 1 67 67 ILE CD1 C 13 12.564 0.02 . 1 . . . . . . . . 4899 1 616 . 1 1 68 68 CYS N N 15 122.007 0.02 . 1 . . . . . . . . 4899 1 617 . 1 1 68 68 CYS H H 1 8.528 0.02 . 1 . . . . . . . . 4899 1 618 . 1 1 68 68 CYS CA C 13 58.255 0.02 . 1 . . . . . . . . 4899 1 619 . 1 1 68 68 CYS HA H 1 4.497 0.006 . 1 . . . . . . . . 4899 1 620 . 1 1 68 68 CYS CB C 13 27.751 0.02 . 1 . . . . . . . . 4899 1 621 . 1 1 68 68 CYS HB2 H 1 2.913 0.006 . 1 . . . . . . . . 4899 1 622 . 1 1 68 68 CYS HB3 H 1 2.913 0.006 . 1 . . . . . . . . 4899 1 stop_ save_