data_5343 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5343 _Entry.Title ; 1H, 13C, 15N Assignment of Neocarzinostatin Apo-Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-04-12 _Entry.Accession_date 2002-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _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 Frederick Muskett . W. . 5343 2 Rhys Stoneman . . . 5343 3 Stephen Caddick . . . 5343 4 Derek Woolfson . N. . 5343 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5343 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 643 5343 '13C chemical shifts' 386 5343 '15N chemical shifts' 118 5343 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 . . 2006-04-05 . update author 'addition of carbon shifts' 5343 2 . . 2002-09-05 . original author 'original release' 5343 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5343 'Neocarzinostatin Apo-Protein' 5343 BMRB 5344 'Apo-Protein Bound to a Synthetic Chromophore' 5343 BMRB 6888 'Apo-Protein Bound to a Flavone' 5343 stop_ save_ ############### # Citations # ############### save_reference_citation _Citation.Sf_category citations _Citation.Sf_framecode reference_citation _Citation.Entry_ID 5343 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12269815 _Citation.Full_citation . _Citation.Title ; Solution structure of a novel chromoprotein derived from apo-neocarzinostatin and a synthetic chromophore. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 39 _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 11731 _Citation.Page_last 11739 _Citation.Year 2002 _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 Michael Urbaniak . D. . 5343 1 2 Frederick Muskett . W. . 5343 1 3 M. Finucane . D. . 5343 1 4 Stephen Caddick . . . 5343 1 5 Derek Woolfson . N. . 5343 1 stop_ save_ save_Primary_publication _Citation.Sf_category citations _Citation.Sf_framecode Primary_publication _Citation.Entry_ID 5343 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'To be announced' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Rhys Stoneman . . . 5343 2 2 Frederick Muskett . W. . 5343 2 3 Stephen Caddick . . . 5343 2 4 Derek Woolfson . N. . 5343 2 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5343 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8369747 _Citation.Full_citation ; N. Sakata, S. Minamitani, T. Kanbe, M. Hori, M. Hirama, and K. Edo, The amino acid sequence of neocarzinostatin apoprotein deduced from the base sequence of the gene. Biol. Pharm. Bull., 1993, 16, 26. ; _Citation.Title ; The amino acid sequence of neocarzinostatin apoprotein deduced from the base sequence of the gene. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biol. Pharm, Bull.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _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 26 _Citation.Page_last 28 _Citation.Year 1993 _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 N. Sakata . . . 5343 3 2 S. Minamitani . . . 5343 3 3 T. Kanbe . . . 5343 3 4 M. Hori . . . 5343 3 5 M. Hamada . . . 5343 3 6 K. Edo . . . 5343 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 5343 _Assembly.ID 1 _Assembly.Name 'Neocarzinostatin apo-protein' _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 disulfide bound' _Assembly.Molecular_mass 12213 _Assembly.Enzyme_commission_number . _Assembly.Details monomer _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5343 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 'Neocarzinostatin apo-protein' 1 $Neocarzinostatin_apo-protein . . . native yes . . . . 5343 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 46 46 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . 5343 1 2 disulfide single . 1 . 1 CYS 97 97 SG . 1 . 1 CYS 102 102 SG . . . . . . . . . . 5343 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 1NOA . . . . . . 5343 1 . PDB 1NCO . . . . . . 5343 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Neocarzinostatin apo-protein' system 5343 1 'Neocarzinostatin apo-protein' abbreviation 5343 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Protein component of the antitumour antibiotic Neocarzinostatin' 5343 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neocarzinostatin_apo-protein _Entity.Sf_category entity _Entity.Sf_framecode Neocarzinostatin_apo-protein _Entity.Entry_ID 5343 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Neocarzinostatin _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 ; HHHHHHLQGAAPTATVTPSS GLSDGTVVKVAGAGLQAGTA YDVGQCAWVDTGVLACNPAD FSSVTADANGSASTSLTVRR SFEGFLFDGTRWGTVDCTTA ACQVGLSDAAGNGPEGVAIS FN ; _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12213 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1766 . neocarzinostatin . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5343 1 2 no BMRB 5344 . apoNCS . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5343 1 3 no BMRB 5969 . NCS . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5343 1 4 no BMRB 6888 . Neocarzinostatin_apo-protein . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5343 1 5 no BMRB 695 . neocarzinostatin . . . . . 92.62 113 99.12 100.00 3.54e-71 . . . . 5343 1 6 no PDB 1J5H . "Solution Structure Of Apo-Neocarzinostatin" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5343 1 7 no PDB 1J5I . "Solution Structure Of A Novel Chromoprotein Derived From Apo-Neocarzinostatin And A Synthetic Chromophore" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5343 1 8 no PDB 1NCO . "Structure Of The Antitumor Protein-Chromophore Complex Neocarzinostatin" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5343 1 9 no PDB 1NOA . "Crystal Structure Of Apo-Neocarzinostatin At 0.15 Nm Resolution" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5343 1 10 no PDB 1O5P . "Solution Structure Of Holo-Neocarzinostatin" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5343 1 11 no PDB 2G0K . "Solution Structure Of Neocarzinostatin Apo-Protein" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5343 1 12 no PDB 2G0L . "Solution Structure Of Neocarzinostatin Apo-Protein With Bound Flavone" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 5343 1 13 no DBJ BAA01764 . "neocarzinostatin preapoprotein [Streptomyces carzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 5343 1 14 no DBJ BAB83894 . "neocarzinostatin apoprotein [synthetic construct]" . . . . . 92.62 150 100.00 100.00 8.69e-72 . . . . 5343 1 15 no GB AAB28103 . "neocarzinostatin apoprotein [Streptomyces carzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 5343 1 16 no GB AAM77994 . "neocarzinostatin apoprotein [Streptomyces carzinostaticus subsp. neocarzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 5343 1 17 no SP P0A3R9 . "RecName: Full=Neocarzinostatin; Short=NCS; AltName: Full=Mitomalcin; Short=MMC; Flags: Precursor [Streptomyces carzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 5343 1 18 no SP P0A3S0 . "RecName: Full=Neocarzinostatin; Short=NCS; AltName: Full=Mitomalcin; Short=MMC [Streptomyces malayensis]" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 5343 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Neocarzinostatin common 5343 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 -9 HIS . 5343 1 2 -8 HIS . 5343 1 3 -7 HIS . 5343 1 4 -6 HIS . 5343 1 5 -5 HIS . 5343 1 6 -4 HIS . 5343 1 7 -3 LEU . 5343 1 8 -2 GLN . 5343 1 9 -1 GLY . 5343 1 10 1 ALA . 5343 1 11 2 ALA . 5343 1 12 3 PRO . 5343 1 13 4 THR . 5343 1 14 5 ALA . 5343 1 15 6 THR . 5343 1 16 7 VAL . 5343 1 17 8 THR . 5343 1 18 9 PRO . 5343 1 19 10 SER . 5343 1 20 11 SER . 5343 1 21 12 GLY . 5343 1 22 13 LEU . 5343 1 23 14 SER . 5343 1 24 15 ASP . 5343 1 25 16 GLY . 5343 1 26 17 THR . 5343 1 27 18 VAL . 5343 1 28 19 VAL . 5343 1 29 20 LYS . 5343 1 30 21 VAL . 5343 1 31 22 ALA . 5343 1 32 23 GLY . 5343 1 33 24 ALA . 5343 1 34 25 GLY . 5343 1 35 26 LEU . 5343 1 36 27 GLN . 5343 1 37 28 ALA . 5343 1 38 29 GLY . 5343 1 39 30 THR . 5343 1 40 31 ALA . 5343 1 41 32 TYR . 5343 1 42 33 ASP . 5343 1 43 34 VAL . 5343 1 44 35 GLY . 5343 1 45 36 GLN . 5343 1 46 37 CYS . 5343 1 47 38 ALA . 5343 1 48 39 TRP . 5343 1 49 40 VAL . 5343 1 50 41 ASP . 5343 1 51 42 THR . 5343 1 52 43 GLY . 5343 1 53 44 VAL . 5343 1 54 45 LEU . 5343 1 55 46 ALA . 5343 1 56 47 CYS . 5343 1 57 48 ASN . 5343 1 58 49 PRO . 5343 1 59 50 ALA . 5343 1 60 51 ASP . 5343 1 61 52 PHE . 5343 1 62 53 SER . 5343 1 63 54 SER . 5343 1 64 55 VAL . 5343 1 65 56 THR . 5343 1 66 57 ALA . 5343 1 67 58 ASP . 5343 1 68 59 ALA . 5343 1 69 60 ASN . 5343 1 70 61 GLY . 5343 1 71 62 SER . 5343 1 72 63 ALA . 5343 1 73 64 SER . 5343 1 74 65 THR . 5343 1 75 66 SER . 5343 1 76 67 LEU . 5343 1 77 68 THR . 5343 1 78 69 VAL . 5343 1 79 70 ARG . 5343 1 80 71 ARG . 5343 1 81 72 SER . 5343 1 82 73 PHE . 5343 1 83 74 GLU . 5343 1 84 75 GLY . 5343 1 85 76 PHE . 5343 1 86 77 LEU . 5343 1 87 78 PHE . 5343 1 88 79 ASP . 5343 1 89 80 GLY . 5343 1 90 81 THR . 5343 1 91 82 ARG . 5343 1 92 83 TRP . 5343 1 93 84 GLY . 5343 1 94 85 THR . 5343 1 95 86 VAL . 5343 1 96 87 ASP . 5343 1 97 88 CYS . 5343 1 98 89 THR . 5343 1 99 90 THR . 5343 1 100 91 ALA . 5343 1 101 92 ALA . 5343 1 102 93 CYS . 5343 1 103 94 GLN . 5343 1 104 95 VAL . 5343 1 105 96 GLY . 5343 1 106 97 LEU . 5343 1 107 98 SER . 5343 1 108 99 ASP . 5343 1 109 100 ALA . 5343 1 110 101 ALA . 5343 1 111 102 GLY . 5343 1 112 103 ASN . 5343 1 113 104 GLY . 5343 1 114 105 PRO . 5343 1 115 106 GLU . 5343 1 116 107 GLY . 5343 1 117 108 VAL . 5343 1 118 109 ALA . 5343 1 119 110 ILE . 5343 1 120 111 SER . 5343 1 121 112 PHE . 5343 1 122 113 ASN . 5343 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 . HIS 1 1 5343 1 . HIS 2 2 5343 1 . HIS 3 3 5343 1 . HIS 4 4 5343 1 . HIS 5 5 5343 1 . HIS 6 6 5343 1 . LEU 7 7 5343 1 . GLN 8 8 5343 1 . GLY 9 9 5343 1 . ALA 10 10 5343 1 . ALA 11 11 5343 1 . PRO 12 12 5343 1 . THR 13 13 5343 1 . ALA 14 14 5343 1 . THR 15 15 5343 1 . VAL 16 16 5343 1 . THR 17 17 5343 1 . PRO 18 18 5343 1 . SER 19 19 5343 1 . SER 20 20 5343 1 . GLY 21 21 5343 1 . LEU 22 22 5343 1 . SER 23 23 5343 1 . ASP 24 24 5343 1 . GLY 25 25 5343 1 . THR 26 26 5343 1 . VAL 27 27 5343 1 . VAL 28 28 5343 1 . LYS 29 29 5343 1 . VAL 30 30 5343 1 . ALA 31 31 5343 1 . GLY 32 32 5343 1 . ALA 33 33 5343 1 . GLY 34 34 5343 1 . LEU 35 35 5343 1 . GLN 36 36 5343 1 . ALA 37 37 5343 1 . GLY 38 38 5343 1 . THR 39 39 5343 1 . ALA 40 40 5343 1 . TYR 41 41 5343 1 . ASP 42 42 5343 1 . VAL 43 43 5343 1 . GLY 44 44 5343 1 . GLN 45 45 5343 1 . CYS 46 46 5343 1 . ALA 47 47 5343 1 . TRP 48 48 5343 1 . VAL 49 49 5343 1 . ASP 50 50 5343 1 . THR 51 51 5343 1 . GLY 52 52 5343 1 . VAL 53 53 5343 1 . LEU 54 54 5343 1 . ALA 55 55 5343 1 . CYS 56 56 5343 1 . ASN 57 57 5343 1 . PRO 58 58 5343 1 . ALA 59 59 5343 1 . ASP 60 60 5343 1 . PHE 61 61 5343 1 . SER 62 62 5343 1 . SER 63 63 5343 1 . VAL 64 64 5343 1 . THR 65 65 5343 1 . ALA 66 66 5343 1 . ASP 67 67 5343 1 . ALA 68 68 5343 1 . ASN 69 69 5343 1 . GLY 70 70 5343 1 . SER 71 71 5343 1 . ALA 72 72 5343 1 . SER 73 73 5343 1 . THR 74 74 5343 1 . SER 75 75 5343 1 . LEU 76 76 5343 1 . THR 77 77 5343 1 . VAL 78 78 5343 1 . ARG 79 79 5343 1 . ARG 80 80 5343 1 . SER 81 81 5343 1 . PHE 82 82 5343 1 . GLU 83 83 5343 1 . GLY 84 84 5343 1 . PHE 85 85 5343 1 . LEU 86 86 5343 1 . PHE 87 87 5343 1 . ASP 88 88 5343 1 . GLY 89 89 5343 1 . THR 90 90 5343 1 . ARG 91 91 5343 1 . TRP 92 92 5343 1 . GLY 93 93 5343 1 . THR 94 94 5343 1 . VAL 95 95 5343 1 . ASP 96 96 5343 1 . CYS 97 97 5343 1 . THR 98 98 5343 1 . THR 99 99 5343 1 . ALA 100 100 5343 1 . ALA 101 101 5343 1 . CYS 102 102 5343 1 . GLN 103 103 5343 1 . VAL 104 104 5343 1 . GLY 105 105 5343 1 . LEU 106 106 5343 1 . SER 107 107 5343 1 . ASP 108 108 5343 1 . ALA 109 109 5343 1 . ALA 110 110 5343 1 . GLY 111 111 5343 1 . ASN 112 112 5343 1 . GLY 113 113 5343 1 . PRO 114 114 5343 1 . GLU 115 115 5343 1 . GLY 116 116 5343 1 . VAL 117 117 5343 1 . ALA 118 118 5343 1 . ILE 119 119 5343 1 . SER 120 120 5343 1 . PHE 121 121 5343 1 . ASN 122 122 5343 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 5343 _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 $Neocarzinostatin_apo-protein . 1897 organism . 'Streptomyces carzinostaticus' 'Streptomyces carzinostaticus' . . Bacteria 'Not applicable' Streptomyces carzinostaticus . . . . . . . . . . . . . . . . . . . . . 5343 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 5343 _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 $Neocarzinostatin_apo-protein . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli HB2151 . . . . . . . . . . . . . . . . . . . 'plasmid pCANTABB' . . 5343 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5343 _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 Neocarzinostatin '[U-13C; U-15N]' . . 1 $Neocarzinostatin_apo-protein . . 1 . . mM . . . . 5343 1 2 'phosphate buffer' . . . . . . . 25 . . mM . . . . 5343 1 3 'sodium azide' . . . . . . . 0.005 . . '% w/w' . . . . 5343 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 5343 _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 5.0 0.1 pH 5343 1 temperature 308 0.5 K 5343 1 'ionic strength' 50 1 mM 5343 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 5343 _Software.ID 1 _Software.Name NMRpipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5343 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 5343 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5343 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 5343 _Software.ID 3 _Software.Name Sparky _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 5343 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 5343 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 5343 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5343 _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 600MHz_spectrometer Varian Inova . 600 . . . 5343 1 2 500MHz_spectrometer Varian UnityPlus . 500 . . . 5343 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 5343 _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 '1H15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 2 '1H1H15N TOCSYHSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 3 '1H1H15N NOESYHSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 4 '1H13C15N CBCANH' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 5 '1H13C15N CBCA(CO)NH' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 6 '1H13C13C HCCHTOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 7 '1H13C13C HNCO' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 8 '1H1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 9 '1H1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 10 '1H1H15N HNHA' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 11 '1H1H15N HNHB' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 5343 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H15N HSQC' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H1H15N TOCSYHSQC' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H1H15N NOESYHSQC' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H13C15N CBCANH' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H13C15N CBCA(CO)NH' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H13C13C HCCHTOCSY' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H13C13C HNCO' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H1H TOCSY' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H1H NOESY' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '1H1H15N HNHA' _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5343 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '1H1H15N HNHB' _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 . _NMR_spec_expt.Software_label . _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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 5343 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5343 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5343 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5343 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 5343 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5343 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 5343 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 10 10 ALA H H 1 8.05 0.05 . 1 . . . . . . . . 5343 1 2 . 1 1 10 10 ALA HA H 1 4.34 0.05 . 1 . . . . . . . . 5343 1 3 . 1 1 10 10 ALA HB1 H 1 1.35 0.05 . 1 . . . . . . . . 5343 1 4 . 1 1 10 10 ALA HB2 H 1 1.35 0.05 . 1 . . . . . . . . 5343 1 5 . 1 1 10 10 ALA HB3 H 1 1.35 0.05 . 1 . . . . . . . . 5343 1 6 . 1 1 10 10 ALA C C 13 176.7 0.1 . 1 . . . . . . . . 5343 1 7 . 1 1 10 10 ALA CA C 13 52.2 0.1 . 1 . . . . . . . . 5343 1 8 . 1 1 10 10 ALA CB C 13 19.8 0.1 . 1 . . . . . . . . 5343 1 9 . 1 1 10 10 ALA N N 15 124.2 0.1 . 1 . . . . . . . . 5343 1 10 . 1 1 11 11 ALA H H 1 8.23 0.05 . 1 . . . . . . . . 5343 1 11 . 1 1 11 11 ALA HA H 1 4.602 0.05 . 1 . . . . . . . . 5343 1 12 . 1 1 11 11 ALA HB1 H 1 4.59 0.05 . 1 . . . . . . . . 5343 1 13 . 1 1 11 11 ALA HB2 H 1 4.59 0.05 . 1 . . . . . . . . 5343 1 14 . 1 1 11 11 ALA HB3 H 1 4.59 0.05 . 1 . . . . . . . . 5343 1 15 . 1 1 11 11 ALA CA C 13 50.4 0.1 . 1 . . . . . . . . 5343 1 16 . 1 1 11 11 ALA CB C 13 18.7 0.1 . 1 . . . . . . . . 5343 1 17 . 1 1 11 11 ALA N N 15 124.9 0.1 . 1 . . . . . . . . 5343 1 18 . 1 1 12 12 PRO HA H 1 4.53 0.05 . 1 . . . . . . . . 5343 1 19 . 1 1 12 12 PRO HB2 H 1 2.10 0.05 . 2 . . . . . . . . 5343 1 20 . 1 1 12 12 PRO HB3 H 1 1.93 0.05 . 2 . . . . . . . . 5343 1 21 . 1 1 12 12 PRO HG2 H 1 1.94 0.05 . 2 . . . . . . . . 5343 1 22 . 1 1 12 12 PRO HG3 H 1 1.60 0.05 . 2 . . . . . . . . 5343 1 23 . 1 1 12 12 PRO HD2 H 1 3.83 0.05 . 2 . . . . . . . . 5343 1 24 . 1 1 12 12 PRO HD3 H 1 3.02 0.05 . 2 . . . . . . . . 5343 1 25 . 1 1 12 12 PRO C C 13 176.6 0.1 . 1 . . . . . . . . 5343 1 26 . 1 1 12 12 PRO CA C 13 62.7 0.1 . 1 . . . . . . . . 5343 1 27 . 1 1 12 12 PRO CB C 13 32.5 0.1 . 1 . . . . . . . . 5343 1 28 . 1 1 12 12 PRO CG C 13 27.6 0.1 . 1 . . . . . . . . 5343 1 29 . 1 1 12 12 PRO CD C 13 49.3 0.1 . 1 . . . . . . . . 5343 1 30 . 1 1 13 13 THR H H 1 8.80 0.05 . 1 . . . . . . . . 5343 1 31 . 1 1 13 13 THR HA H 1 4.08 0.05 . 1 . . . . . . . . 5343 1 32 . 1 1 13 13 THR HB H 1 4.66 0.05 . 1 . . . . . . . . 5343 1 33 . 1 1 13 13 THR HG21 H 1 1.13 0.05 . 1 . . . . . . . . 5343 1 34 . 1 1 13 13 THR HG22 H 1 1.13 0.05 . 1 . . . . . . . . 5343 1 35 . 1 1 13 13 THR HG23 H 1 1.13 0.05 . 1 . . . . . . . . 5343 1 36 . 1 1 13 13 THR C C 13 172.1 0.1 . 1 . . . . . . . . 5343 1 37 . 1 1 13 13 THR CA C 13 61.0 0.1 . 1 . . . . . . . . 5343 1 38 . 1 1 13 13 THR CB C 13 72.7 0.1 . 1 . . . . . . . . 5343 1 39 . 1 1 13 13 THR CG2 C 13 21.9 0.1 . 1 . . . . . . . . 5343 1 40 . 1 1 13 13 THR N N 15 113.9 0.1 . 1 . . . . . . . . 5343 1 41 . 1 1 14 14 ALA H H 1 8.33 0.05 . 1 . . . . . . . . 5343 1 42 . 1 1 14 14 ALA HA H 1 5.482 0.05 . 1 . . . . . . . . 5343 1 43 . 1 1 14 14 ALA HB1 H 1 5.48 0.05 . 1 . . . . . . . . 5343 1 44 . 1 1 14 14 ALA HB2 H 1 5.48 0.05 . 1 . . . . . . . . 5343 1 45 . 1 1 14 14 ALA HB3 H 1 5.48 0.05 . 1 . . . . . . . . 5343 1 46 . 1 1 14 14 ALA C C 13 175.8 0.1 . 1 . . . . . . . . 5343 1 47 . 1 1 14 14 ALA CA C 13 50.6 0.1 . 1 . . . . . . . . 5343 1 48 . 1 1 14 14 ALA CB C 13 22.3 0.1 . 1 . . . . . . . . 5343 1 49 . 1 1 14 14 ALA N N 15 123.0 0.1 . 1 . . . . . . . . 5343 1 50 . 1 1 15 15 THR H H 1 8.88 0.05 . 1 . . . . . . . . 5343 1 51 . 1 1 15 15 THR HA H 1 4.77 0.05 . 1 . . . . . . . . 5343 1 52 . 1 1 15 15 THR HB H 1 4.05 0.05 . 1 . . . . . . . . 5343 1 53 . 1 1 15 15 THR HG21 H 1 1.16 0.05 . 1 . . . . . . . . 5343 1 54 . 1 1 15 15 THR HG22 H 1 1.16 0.05 . 1 . . . . . . . . 5343 1 55 . 1 1 15 15 THR HG23 H 1 1.16 0.05 . 1 . . . . . . . . 5343 1 56 . 1 1 15 15 THR C C 13 173.0 0.1 . 1 . . . . . . . . 5343 1 57 . 1 1 15 15 THR CA C 13 60.5 0.1 . 1 . . . . . . . . 5343 1 58 . 1 1 15 15 THR CB C 13 72.0 0.1 . 1 . . . . . . . . 5343 1 59 . 1 1 15 15 THR CG2 C 13 22.5 0.1 . 1 . . . . . . . . 5343 1 60 . 1 1 15 15 THR N N 15 111.9 0.1 . 1 . . . . . . . . 5343 1 61 . 1 1 16 16 VAL H H 1 8.49 0.05 . 1 . . . . . . . . 5343 1 62 . 1 1 16 16 VAL HA H 1 4.831 0.05 . 1 . . . . . . . . 5343 1 63 . 1 1 16 16 VAL HB H 1 1.696 0.05 . 1 . . . . . . . . 5343 1 64 . 1 1 16 16 VAL HG11 H 1 0.73 0.05 . 2 . . . . . . . . 5343 1 65 . 1 1 16 16 VAL HG12 H 1 0.73 0.05 . 2 . . . . . . . . 5343 1 66 . 1 1 16 16 VAL HG13 H 1 0.73 0.05 . 2 . . . . . . . . 5343 1 67 . 1 1 16 16 VAL HG21 H 1 0.63 0.05 . 2 . . . . . . . . 5343 1 68 . 1 1 16 16 VAL HG22 H 1 0.63 0.05 . 2 . . . . . . . . 5343 1 69 . 1 1 16 16 VAL HG23 H 1 0.63 0.05 . 2 . . . . . . . . 5343 1 70 . 1 1 16 16 VAL C C 13 174.5 0.1 . 1 . . . . . . . . 5343 1 71 . 1 1 16 16 VAL CA C 13 61.3 0.1 . 1 . . . . . . . . 5343 1 72 . 1 1 16 16 VAL CB C 13 35.1 0.1 . 1 . . . . . . . . 5343 1 73 . 1 1 16 16 VAL CG1 C 13 23.1 0.1 . 1 . . . . . . . . 5343 1 74 . 1 1 16 16 VAL CG2 C 13 21.2 0.1 . 1 . . . . . . . . 5343 1 75 . 1 1 16 16 VAL N N 15 124.3 0.1 . 1 . . . . . . . . 5343 1 76 . 1 1 17 17 THR H H 1 8.79 0.05 . 1 . . . . . . . . 5343 1 77 . 1 1 17 17 THR HA H 1 3.96 0.05 . 1 . . . . . . . . 5343 1 78 . 1 1 17 17 THR HB H 1 4.76 0.05 . 1 . . . . . . . . 5343 1 79 . 1 1 17 17 THR HG21 H 1 1.20 0.05 . 1 . . . . . . . . 5343 1 80 . 1 1 17 17 THR HG22 H 1 1.20 0.05 . 1 . . . . . . . . 5343 1 81 . 1 1 17 17 THR HG23 H 1 1.20 0.05 . 1 . . . . . . . . 5343 1 82 . 1 1 17 17 THR CA C 13 58.7 0.1 . 1 . . . . . . . . 5343 1 83 . 1 1 17 17 THR CB C 13 72.1 0.1 . 1 . . . . . . . . 5343 1 84 . 1 1 17 17 THR CG2 C 13 20.6 0.1 . 1 . . . . . . . . 5343 1 85 . 1 1 17 17 THR N N 15 120.7 0.1 . 1 . . . . . . . . 5343 1 86 . 1 1 18 18 PRO HA H 1 5.05 0.05 . 1 . . . . . . . . 5343 1 87 . 1 1 18 18 PRO HB2 H 1 2.61 0.05 . 2 . . . . . . . . 5343 1 88 . 1 1 18 18 PRO HB3 H 1 2.30 0.05 . 2 . . . . . . . . 5343 1 89 . 1 1 18 18 PRO HG2 H 1 2.04 0.05 . 2 . . . . . . . . 5343 1 90 . 1 1 18 18 PRO HG3 H 1 1.79 0.05 . 2 . . . . . . . . 5343 1 91 . 1 1 18 18 PRO HD2 H 1 3.78 0.05 . 2 . . . . . . . . 5343 1 92 . 1 1 18 18 PRO HD3 H 1 3.60 0.05 . 2 . . . . . . . . 5343 1 93 . 1 1 18 18 PRO C C 13 173.6 0.1 . 1 . . . . . . . . 5343 1 94 . 1 1 18 18 PRO CA C 13 63.9 0.1 . 1 . . . . . . . . 5343 1 95 . 1 1 18 18 PRO CB C 13 34.4 0.1 . 1 . . . . . . . . 5343 1 96 . 1 1 18 18 PRO CG C 13 25.4 0.1 . 1 . . . . . . . . 5343 1 97 . 1 1 18 18 PRO CD C 13 51.5 0.1 . 1 . . . . . . . . 5343 1 98 . 1 1 19 19 SER H H 1 8.41 0.05 . 1 . . . . . . . . 5343 1 99 . 1 1 19 19 SER HA H 1 4.62 0.05 . 1 . . . . . . . . 5343 1 100 . 1 1 19 19 SER HB2 H 1 4.32 0.05 . 2 . . . . . . . . 5343 1 101 . 1 1 19 19 SER HB3 H 1 3.75 0.05 . 2 . . . . . . . . 5343 1 102 . 1 1 19 19 SER C C 13 173.3 0.1 . 1 . . . . . . . . 5343 1 103 . 1 1 19 19 SER CA C 13 57.8 0.1 . 1 . . . . . . . . 5343 1 104 . 1 1 19 19 SER CB C 13 65.0 0.1 . 1 . . . . . . . . 5343 1 105 . 1 1 19 19 SER N N 15 105.1 0.1 . 1 . . . . . . . . 5343 1 106 . 1 1 20 20 SER H H 1 7.63 0.05 . 1 . . . . . . . . 5343 1 107 . 1 1 20 20 SER HA H 1 5.25 0.05 . 1 . . . . . . . . 5343 1 108 . 1 1 20 20 SER HB2 H 1 3.79 0.05 . 1 . . . . . . . . 5343 1 109 . 1 1 20 20 SER HB3 H 1 3.79 0.05 . 1 . . . . . . . . 5343 1 110 . 1 1 20 20 SER C C 13 173.8 0.1 . 1 . . . . . . . . 5343 1 111 . 1 1 20 20 SER CA C 13 56.4 0.1 . 1 . . . . . . . . 5343 1 112 . 1 1 20 20 SER CB C 13 65.4 0.1 . 1 . . . . . . . . 5343 1 113 . 1 1 20 20 SER N N 15 115.8 0.1 . 1 . . . . . . . . 5343 1 114 . 1 1 21 21 GLY H H 1 8.31 0.05 . 1 . . . . . . . . 5343 1 115 . 1 1 21 21 GLY HA2 H 1 3.81 0.05 . 2 . . . . . . . . 5343 1 116 . 1 1 21 21 GLY HA3 H 1 3.68 0.05 . 2 . . . . . . . . 5343 1 117 . 1 1 21 21 GLY C C 13 175.1 0.1 . 1 . . . . . . . . 5343 1 118 . 1 1 21 21 GLY CA C 13 46.5 0.1 . 1 . . . . . . . . 5343 1 119 . 1 1 21 21 GLY N N 15 110.8 0.1 . 1 . . . . . . . . 5343 1 120 . 1 1 22 22 LEU H H 1 7.80 0.05 . 1 . . . . . . . . 5343 1 121 . 1 1 22 22 LEU HA H 1 3.97 0.05 . 1 . . . . . . . . 5343 1 122 . 1 1 22 22 LEU HB2 H 1 0.66 0.05 . 1 . . . . . . . . 5343 1 123 . 1 1 22 22 LEU HB3 H 1 0.66 0.05 . 1 . . . . . . . . 5343 1 124 . 1 1 22 22 LEU HG H 1 0.22 0.05 . 1 . . . . . . . . 5343 1 125 . 1 1 22 22 LEU HD11 H 1 1.13 0.05 . 2 . . . . . . . . 5343 1 126 . 1 1 22 22 LEU HD12 H 1 1.13 0.05 . 2 . . . . . . . . 5343 1 127 . 1 1 22 22 LEU HD13 H 1 1.13 0.05 . 2 . . . . . . . . 5343 1 128 . 1 1 22 22 LEU HD21 H 1 0.47 0.05 . 2 . . . . . . . . 5343 1 129 . 1 1 22 22 LEU HD22 H 1 0.47 0.05 . 2 . . . . . . . . 5343 1 130 . 1 1 22 22 LEU HD23 H 1 0.47 0.05 . 2 . . . . . . . . 5343 1 131 . 1 1 22 22 LEU C C 13 175.9 0.1 . 1 . . . . . . . . 5343 1 132 . 1 1 22 22 LEU CA C 13 54.9 0.1 . 1 . . . . . . . . 5343 1 133 . 1 1 22 22 LEU CB C 13 42.5 0.1 . 1 . . . . . . . . 5343 1 134 . 1 1 22 22 LEU CG C 13 27.3 0.1 . 1 . . . . . . . . 5343 1 135 . 1 1 22 22 LEU CD1 C 13 26.8 0.1 . 1 . . . . . . . . 5343 1 136 . 1 1 22 22 LEU CD2 C 13 23.0 0.1 . 1 . . . . . . . . 5343 1 137 . 1 1 22 22 LEU N N 15 116.6 0.1 . 1 . . . . . . . . 5343 1 138 . 1 1 23 23 SER H H 1 7.54 0.05 . 1 . . . . . . . . 5343 1 139 . 1 1 23 23 SER HA H 1 5.08 0.05 . 1 . . . . . . . . 5343 1 140 . 1 1 23 23 SER HB2 H 1 3.97 0.05 . 2 . . . . . . . . 5343 1 141 . 1 1 23 23 SER HB3 H 1 3.79 0.05 . 2 . . . . . . . . 5343 1 142 . 1 1 23 23 SER C C 13 174.6 0.1 . 1 . . . . . . . . 5343 1 143 . 1 1 23 23 SER CA C 13 56.5 0.1 . 1 . . . . . . . . 5343 1 144 . 1 1 23 23 SER CB C 13 65.4 0.1 . 1 . . . . . . . . 5343 1 145 . 1 1 23 23 SER N N 15 112.9 0.1 . 1 . . . . . . . . 5343 1 146 . 1 1 24 24 ASP H H 1 9.05 0.05 . 1 . . . . . . . . 5343 1 147 . 1 1 24 24 ASP C C 13 177.2 0.1 . 1 . . . . . . . . 5343 1 148 . 1 1 24 24 ASP CA C 13 57.3 0.1 . 1 . . . . . . . . 5343 1 149 . 1 1 24 24 ASP CB C 13 42.3 0.1 . 1 . . . . . . . . 5343 1 150 . 1 1 24 24 ASP N N 15 122.5 0.1 . 1 . . . . . . . . 5343 1 151 . 1 1 25 25 GLY H H 1 8.79 0.05 . 1 . . . . . . . . 5343 1 152 . 1 1 25 25 GLY HA2 H 1 4.29 0.05 . 2 . . . . . . . . 5343 1 153 . 1 1 25 25 GLY HA3 H 1 3.60 0.05 . 2 . . . . . . . . 5343 1 154 . 1 1 25 25 GLY C C 13 174.2 0.1 . 1 . . . . . . . . 5343 1 155 . 1 1 25 25 GLY CA C 13 46.0 0.1 . 1 . . . . . . . . 5343 1 156 . 1 1 25 25 GLY N N 15 115.8 0.1 . 1 . . . . . . . . 5343 1 157 . 1 1 26 26 THR H H 1 7.60 0.05 . 1 . . . . . . . . 5343 1 158 . 1 1 26 26 THR HA H 1 3.94 0.05 . 1 . . . . . . . . 5343 1 159 . 1 1 26 26 THR HB H 1 4.10 0.05 . 1 . . . . . . . . 5343 1 160 . 1 1 26 26 THR HG21 H 1 1.22 0.05 . 1 . . . . . . . . 5343 1 161 . 1 1 26 26 THR HG22 H 1 1.22 0.05 . 1 . . . . . . . . 5343 1 162 . 1 1 26 26 THR HG23 H 1 1.22 0.05 . 1 . . . . . . . . 5343 1 163 . 1 1 26 26 THR C C 13 171.9 0.1 . 1 . . . . . . . . 5343 1 164 . 1 1 26 26 THR CA C 13 65.0 0.1 . 1 . . . . . . . . 5343 1 165 . 1 1 26 26 THR CB C 13 69.6 0.1 . 1 . . . . . . . . 5343 1 166 . 1 1 26 26 THR CG2 C 13 23.7 0.1 . 1 . . . . . . . . 5343 1 167 . 1 1 26 26 THR N N 15 118.0 0.1 . 1 . . . . . . . . 5343 1 168 . 1 1 27 27 VAL H H 1 8.23 0.05 . 1 . . . . . . . . 5343 1 169 . 1 1 27 27 VAL HA H 1 4.71 0.05 . 1 . . . . . . . . 5343 1 170 . 1 1 27 27 VAL HB H 1 1.97 0.05 . 1 . . . . . . . . 5343 1 171 . 1 1 27 27 VAL HG11 H 1 1.05 0.05 . 2 . . . . . . . . 5343 1 172 . 1 1 27 27 VAL HG12 H 1 1.05 0.05 . 2 . . . . . . . . 5343 1 173 . 1 1 27 27 VAL HG13 H 1 1.05 0.05 . 2 . . . . . . . . 5343 1 174 . 1 1 27 27 VAL HG21 H 1 0.88 0.05 . 2 . . . . . . . . 5343 1 175 . 1 1 27 27 VAL HG22 H 1 0.88 0.05 . 2 . . . . . . . . 5343 1 176 . 1 1 27 27 VAL HG23 H 1 0.88 0.05 . 2 . . . . . . . . 5343 1 177 . 1 1 27 27 VAL C C 13 176.5 0.1 . 1 . . . . . . . . 5343 1 178 . 1 1 27 27 VAL CA C 13 62.0 0.1 . 1 . . . . . . . . 5343 1 179 . 1 1 27 27 VAL CB C 13 32.2 0.1 . 1 . . . . . . . . 5343 1 180 . 1 1 27 27 VAL CG1 C 13 21.9 0.1 . 1 . . . . . . . . 5343 1 181 . 1 1 27 27 VAL CG2 C 13 23.0 0.1 . 1 . . . . . . . . 5343 1 182 . 1 1 27 27 VAL N N 15 126.3 0.1 . 1 . . . . . . . . 5343 1 183 . 1 1 28 28 VAL H H 1 9.23 0.05 . 1 . . . . . . . . 5343 1 184 . 1 1 28 28 VAL HA H 1 4.70 0.05 . 1 . . . . . . . . 5343 1 185 . 1 1 28 28 VAL HB H 1 2.04 0.05 . 1 . . . . . . . . 5343 1 186 . 1 1 28 28 VAL HG11 H 1 0.74 0.05 . 1 . . . . . . . . 5343 1 187 . 1 1 28 28 VAL HG12 H 1 0.74 0.05 . 1 . . . . . . . . 5343 1 188 . 1 1 28 28 VAL HG13 H 1 0.74 0.05 . 1 . . . . . . . . 5343 1 189 . 1 1 28 28 VAL HG21 H 1 0.74 0.05 . 1 . . . . . . . . 5343 1 190 . 1 1 28 28 VAL HG22 H 1 0.74 0.05 . 1 . . . . . . . . 5343 1 191 . 1 1 28 28 VAL HG23 H 1 0.74 0.05 . 1 . . . . . . . . 5343 1 192 . 1 1 28 28 VAL C C 13 174.4 0.1 . 1 . . . . . . . . 5343 1 193 . 1 1 28 28 VAL CA C 13 58.8 0.1 . 1 . . . . . . . . 5343 1 194 . 1 1 28 28 VAL CB C 13 33.5 0.1 . 1 . . . . . . . . 5343 1 195 . 1 1 28 28 VAL N N 15 122.4 0.1 . 1 . . . . . . . . 5343 1 196 . 1 1 29 29 LYS H H 1 8.53 0.05 . 1 . . . . . . . . 5343 1 197 . 1 1 29 29 LYS HA H 1 4.81 0.05 . 1 . . . . . . . . 5343 1 198 . 1 1 29 29 LYS HB2 H 1 1.87 0.05 . 2 . . . . . . . . 5343 1 199 . 1 1 29 29 LYS HB3 H 1 1.81 0.05 . 2 . . . . . . . . 5343 1 200 . 1 1 29 29 LYS HG2 H 1 1.46 0.05 . 2 . . . . . . . . 5343 1 201 . 1 1 29 29 LYS HG3 H 1 1.34 0.05 . 2 . . . . . . . . 5343 1 202 . 1 1 29 29 LYS HD2 H 1 1.65 0.05 . 1 . . . . . . . . 5343 1 203 . 1 1 29 29 LYS HD3 H 1 1.65 0.05 . 1 . . . . . . . . 5343 1 204 . 1 1 29 29 LYS HE2 H 1 2.93 0.05 . 1 . . . . . . . . 5343 1 205 . 1 1 29 29 LYS HE3 H 1 2.93 0.05 . 1 . . . . . . . . 5343 1 206 . 1 1 29 29 LYS C C 13 176.2 0.1 . 1 . . . . . . . . 5343 1 207 . 1 1 29 29 LYS CA C 13 55.3 0.1 . 1 . . . . . . . . 5343 1 208 . 1 1 29 29 LYS CB C 13 33.5 0.1 . 1 . . . . . . . . 5343 1 209 . 1 1 29 29 LYS CG C 13 25.1 0.1 . 1 . . . . . . . . 5343 1 210 . 1 1 29 29 LYS CD C 13 29.5 0.1 . 1 . . . . . . . . 5343 1 211 . 1 1 29 29 LYS CE C 13 42.5 0.1 . 1 . . . . . . . . 5343 1 212 . 1 1 29 29 LYS N N 15 121.1 0.1 . 1 . . . . . . . . 5343 1 213 . 1 1 30 30 VAL H H 1 8.89 0.05 . 1 . . . . . . . . 5343 1 214 . 1 1 30 30 VAL HA H 1 4.83 0.05 . 1 . . . . . . . . 5343 1 215 . 1 1 30 30 VAL HB H 1 1.70 0.05 . 1 . . . . . . . . 5343 1 216 . 1 1 30 30 VAL HG11 H 1 0.74 0.05 . 2 . . . . . . . . 5343 1 217 . 1 1 30 30 VAL HG12 H 1 0.74 0.05 . 2 . . . . . . . . 5343 1 218 . 1 1 30 30 VAL HG13 H 1 0.74 0.05 . 2 . . . . . . . . 5343 1 219 . 1 1 30 30 VAL HG21 H 1 0.66 0.05 . 2 . . . . . . . . 5343 1 220 . 1 1 30 30 VAL HG22 H 1 0.66 0.05 . 2 . . . . . . . . 5343 1 221 . 1 1 30 30 VAL HG23 H 1 0.66 0.05 . 2 . . . . . . . . 5343 1 222 . 1 1 30 30 VAL C C 13 173.7 0.1 . 1 . . . . . . . . 5343 1 223 . 1 1 30 30 VAL CA C 13 60.9 0.1 . 1 . . . . . . . . 5343 1 224 . 1 1 30 30 VAL CB C 13 33.6 0.1 . 1 . . . . . . . . 5343 1 225 . 1 1 30 30 VAL CG1 C 13 23.0 0.1 . 1 . . . . . . . . 5343 1 226 . 1 1 30 30 VAL CG2 C 13 20.8 0.1 . 1 . . . . . . . . 5343 1 227 . 1 1 30 30 VAL N N 15 127.2 0.1 . 1 . . . . . . . . 5343 1 228 . 1 1 31 31 ALA H H 1 8.87 0.05 . 1 . . . . . . . . 5343 1 229 . 1 1 31 31 ALA HA H 1 5.28 0.05 . 1 . . . . . . . . 5343 1 230 . 1 1 31 31 ALA HB1 H 1 1.34 0.05 . 1 . . . . . . . . 5343 1 231 . 1 1 31 31 ALA HB2 H 1 1.34 0.05 . 1 . . . . . . . . 5343 1 232 . 1 1 31 31 ALA HB3 H 1 1.34 0.05 . 1 . . . . . . . . 5343 1 233 . 1 1 31 31 ALA C C 13 176.2 0.1 . 1 . . . . . . . . 5343 1 234 . 1 1 31 31 ALA CA C 13 50.4 0.1 . 1 . . . . . . . . 5343 1 235 . 1 1 31 31 ALA CB C 13 21.9 0.1 . 1 . . . . . . . . 5343 1 236 . 1 1 31 31 ALA N N 15 129.3 0.1 . 1 . . . . . . . . 5343 1 237 . 1 1 32 32 GLY H H 1 8.99 0.05 . 1 . . . . . . . . 5343 1 238 . 1 1 32 32 GLY HA2 H 1 5.27 0.05 . 2 . . . . . . . . 5343 1 239 . 1 1 32 32 GLY HA3 H 1 3.15 0.05 . 2 . . . . . . . . 5343 1 240 . 1 1 32 32 GLY C C 13 171.6 0.1 . 1 . . . . . . . . 5343 1 241 . 1 1 32 32 GLY CA C 13 43.9 0.1 . 1 . . . . . . . . 5343 1 242 . 1 1 32 32 GLY N N 15 106.9 0.1 . 1 . . . . . . . . 5343 1 243 . 1 1 33 33 ALA H H 1 8.75 0.05 . 1 . . . . . . . . 5343 1 244 . 1 1 33 33 ALA HA H 1 4.95 0.05 . 1 . . . . . . . . 5343 1 245 . 1 1 33 33 ALA HB1 H 1 1.28 0.05 . 1 . . . . . . . . 5343 1 246 . 1 1 33 33 ALA HB2 H 1 1.28 0.05 . 1 . . . . . . . . 5343 1 247 . 1 1 33 33 ALA HB3 H 1 1.28 0.05 . 1 . . . . . . . . 5343 1 248 . 1 1 33 33 ALA C C 13 176.4 0.1 . 1 . . . . . . . . 5343 1 249 . 1 1 33 33 ALA CA C 13 51.1 0.1 . 1 . . . . . . . . 5343 1 250 . 1 1 33 33 ALA CB C 13 22.4 0.1 . 1 . . . . . . . . 5343 1 251 . 1 1 33 33 ALA N N 15 125.9 0.1 . 1 . . . . . . . . 5343 1 252 . 1 1 34 34 GLY H H 1 8.80 0.05 . 1 . . . . . . . . 5343 1 253 . 1 1 34 34 GLY HA2 H 1 5.02 0.05 . 2 . . . . . . . . 5343 1 254 . 1 1 34 34 GLY HA3 H 1 3.39 0.05 . 2 . . . . . . . . 5343 1 255 . 1 1 34 34 GLY C C 13 175.2 0.1 . 1 . . . . . . . . 5343 1 256 . 1 1 34 34 GLY CA C 13 46.6 0.1 . 1 . . . . . . . . 5343 1 257 . 1 1 34 34 GLY N N 15 108.0 0.1 . 1 . . . . . . . . 5343 1 258 . 1 1 35 35 LEU H H 1 8.84 0.05 . 1 . . . . . . . . 5343 1 259 . 1 1 35 35 LEU HA H 1 4.09 0.05 . 1 . . . . . . . . 5343 1 260 . 1 1 35 35 LEU HB2 H 1 1.27 0.05 . 2 . . . . . . . . 5343 1 261 . 1 1 35 35 LEU HB3 H 1 1.16 0.05 . 2 . . . . . . . . 5343 1 262 . 1 1 35 35 LEU HG H 1 0.07 0.05 . 1 . . . . . . . . 5343 1 263 . 1 1 35 35 LEU HD11 H 1 0.12 0.05 . 2 . . . . . . . . 5343 1 264 . 1 1 35 35 LEU HD12 H 1 0.12 0.05 . 2 . . . . . . . . 5343 1 265 . 1 1 35 35 LEU HD13 H 1 0.12 0.05 . 2 . . . . . . . . 5343 1 266 . 1 1 35 35 LEU HD21 H 1 0.07 0.05 . 2 . . . . . . . . 5343 1 267 . 1 1 35 35 LEU HD22 H 1 0.07 0.05 . 2 . . . . . . . . 5343 1 268 . 1 1 35 35 LEU HD23 H 1 0.07 0.05 . 2 . . . . . . . . 5343 1 269 . 1 1 35 35 LEU C C 13 175.1 0.1 . 1 . . . . . . . . 5343 1 270 . 1 1 35 35 LEU CA C 13 53.1 0.1 . 1 . . . . . . . . 5343 1 271 . 1 1 35 35 LEU CB C 13 40.7 0.1 . 1 . . . . . . . . 5343 1 272 . 1 1 35 35 LEU CG C 13 26.2 0.1 . 1 . . . . . . . . 5343 1 273 . 1 1 35 35 LEU CD1 C 13 20.8 0.1 . 1 . . . . . . . . 5343 1 274 . 1 1 35 35 LEU N N 15 118.3 0.1 . 1 . . . . . . . . 5343 1 275 . 1 1 36 36 GLN H H 1 8.02 0.05 . 1 . . . . . . . . 5343 1 276 . 1 1 36 36 GLN HA H 1 4.26 0.05 . 1 . . . . . . . . 5343 1 277 . 1 1 36 36 GLN HB2 H 1 2.12 0.05 . 2 . . . . . . . . 5343 1 278 . 1 1 36 36 GLN HB3 H 1 2.02 0.05 . 2 . . . . . . . . 5343 1 279 . 1 1 36 36 GLN HG2 H 1 2.37 0.05 . 1 . . . . . . . . 5343 1 280 . 1 1 36 36 GLN HG3 H 1 2.37 0.05 . 1 . . . . . . . . 5343 1 281 . 1 1 36 36 GLN HE21 H 1 7.57 0.05 . 2 . . . . . . . . 5343 1 282 . 1 1 36 36 GLN HE22 H 1 6.84 0.05 . 2 . . . . . . . . 5343 1 283 . 1 1 36 36 GLN C C 13 175.5 0.1 . 1 . . . . . . . . 5343 1 284 . 1 1 36 36 GLN CA C 13 55.7 0.1 . 1 . . . . . . . . 5343 1 285 . 1 1 36 36 GLN CB C 13 28.9 0.1 . 1 . . . . . . . . 5343 1 286 . 1 1 36 36 GLN CG C 13 34.9 0.1 . 1 . . . . . . . . 5343 1 287 . 1 1 36 36 GLN N N 15 118.8 0.1 . 1 . . . . . . . . 5343 1 288 . 1 1 36 36 GLN NE2 N 15 113.2 0.1 . 1 . . . . . . . . 5343 1 289 . 1 1 37 37 ALA H H 1 8.36 0.05 . 1 . . . . . . . . 5343 1 290 . 1 1 37 37 ALA HA H 1 4.03 0.05 . 1 . . . . . . . . 5343 1 291 . 1 1 37 37 ALA HB1 H 1 1.37 0.05 . 1 . . . . . . . . 5343 1 292 . 1 1 37 37 ALA HB2 H 1 1.37 0.05 . 1 . . . . . . . . 5343 1 293 . 1 1 37 37 ALA HB3 H 1 1.37 0.05 . 1 . . . . . . . . 5343 1 294 . 1 1 37 37 ALA C C 13 179.3 0.1 . 1 . . . . . . . . 5343 1 295 . 1 1 37 37 ALA CA C 13 53.8 0.1 . 1 . . . . . . . . 5343 1 296 . 1 1 37 37 ALA CB C 13 19.8 0.1 . 1 . . . . . . . . 5343 1 297 . 1 1 37 37 ALA N N 15 129.796 0.1 . 1 . . . . . . . . 5343 1 298 . 1 1 38 38 GLY H H 1 7.88 0.05 . 1 . . . . . . . . 5343 1 299 . 1 1 38 38 GLY HA2 H 1 4.18 0.05 . 2 . . . . . . . . 5343 1 300 . 1 1 38 38 GLY HA3 H 1 3.71 0.05 . 2 . . . . . . . . 5343 1 301 . 1 1 38 38 GLY C C 13 174.0 0.1 . 1 . . . . . . . . 5343 1 302 . 1 1 38 38 GLY CA C 13 46.0 0.1 . 1 . . . . . . . . 5343 1 303 . 1 1 38 38 GLY N N 15 110.5 0.1 . 1 . . . . . . . . 5343 1 304 . 1 1 39 39 THR H H 1 7.91 0.05 . 1 . . . . . . . . 5343 1 305 . 1 1 39 39 THR HA H 1 4.34 0.05 . 1 . . . . . . . . 5343 1 306 . 1 1 39 39 THR HB H 1 4.30 0.05 . 1 . . . . . . . . 5343 1 307 . 1 1 39 39 THR HG21 H 1 0.93 0.05 . 1 . . . . . . . . 5343 1 308 . 1 1 39 39 THR HG22 H 1 0.93 0.05 . 1 . . . . . . . . 5343 1 309 . 1 1 39 39 THR HG23 H 1 0.93 0.05 . 1 . . . . . . . . 5343 1 310 . 1 1 39 39 THR C C 13 172.0 0.1 . 1 . . . . . . . . 5343 1 311 . 1 1 39 39 THR CA C 13 63.5 0.1 . 1 . . . . . . . . 5343 1 312 . 1 1 39 39 THR CB C 13 70.0 0.1 . 1 . . . . . . . . 5343 1 313 . 1 1 39 39 THR CG2 C 13 22.5 0.1 . 1 . . . . . . . . 5343 1 314 . 1 1 39 39 THR N N 15 118.5 0.1 . 1 . . . . . . . . 5343 1 315 . 1 1 40 40 ALA H H 1 8.31 0.05 . 1 . . . . . . . . 5343 1 316 . 1 1 40 40 ALA HA H 1 4.93 0.05 . 1 . . . . . . . . 5343 1 317 . 1 1 40 40 ALA HB1 H 1 1.29 0.05 . 1 . . . . . . . . 5343 1 318 . 1 1 40 40 ALA HB2 H 1 1.29 0.05 . 1 . . . . . . . . 5343 1 319 . 1 1 40 40 ALA HB3 H 1 1.29 0.05 . 1 . . . . . . . . 5343 1 320 . 1 1 40 40 ALA C C 13 176.5 0.1 . 1 . . . . . . . . 5343 1 321 . 1 1 40 40 ALA CA C 13 51.5 0.1 . 1 . . . . . . . . 5343 1 322 . 1 1 40 40 ALA CB C 13 19.2 0.1 . 1 . . . . . . . . 5343 1 323 . 1 1 40 40 ALA N N 15 128.8 0.1 . 1 . . . . . . . . 5343 1 324 . 1 1 41 41 TYR H H 1 9.26 0.05 . 1 . . . . . . . . 5343 1 325 . 1 1 41 41 TYR HA H 1 4.53 0.05 . 1 . . . . . . . . 5343 1 326 . 1 1 41 41 TYR HB2 H 1 2.45 0.05 . 1 . . . . . . . . 5343 1 327 . 1 1 41 41 TYR HB3 H 1 2.45 0.05 . 1 . . . . . . . . 5343 1 328 . 1 1 41 41 TYR HD1 H 1 6.79 0.05 . 1 . . . . . . . . 5343 1 329 . 1 1 41 41 TYR HD2 H 1 6.79 0.05 . 1 . . . . . . . . 5343 1 330 . 1 1 41 41 TYR C C 13 175.1 0.1 . 1 . . . . . . . . 5343 1 331 . 1 1 41 41 TYR CA C 13 57.3 0.1 . 1 . . . . . . . . 5343 1 332 . 1 1 41 41 TYR CB C 13 41.5 0.1 . 1 . . . . . . . . 5343 1 333 . 1 1 41 41 TYR N N 15 120.0 0.1 . 1 . . . . . . . . 5343 1 334 . 1 1 42 42 ASP H H 1 8.99 0.05 . 1 . . . . . . . . 5343 1 335 . 1 1 42 42 ASP HA H 1 5.06 0.05 . 1 . . . . . . . . 5343 1 336 . 1 1 42 42 ASP HB2 H 1 2.45 0.05 . 2 . . . . . . . . 5343 1 337 . 1 1 42 42 ASP HB3 H 1 2.10 0.05 . 2 . . . . . . . . 5343 1 338 . 1 1 42 42 ASP C C 13 175.6 0.1 . 1 . . . . . . . . 5343 1 339 . 1 1 42 42 ASP CA C 13 54.2 0.1 . 1 . . . . . . . . 5343 1 340 . 1 1 42 42 ASP CB C 13 41.8 0.1 . 1 . . . . . . . . 5343 1 341 . 1 1 42 42 ASP N N 15 121.5 0.1 . 1 . . . . . . . . 5343 1 342 . 1 1 43 43 VAL H H 1 8.72 0.05 . 1 . . . . . . . . 5343 1 343 . 1 1 43 43 VAL HA H 1 4.81 0.05 . 1 . . . . . . . . 5343 1 344 . 1 1 43 43 VAL HB H 1 1.91 0.05 . 1 . . . . . . . . 5343 1 345 . 1 1 43 43 VAL HG11 H 1 0.75 0.05 . 2 . . . . . . . . 5343 1 346 . 1 1 43 43 VAL HG12 H 1 0.75 0.05 . 2 . . . . . . . . 5343 1 347 . 1 1 43 43 VAL HG13 H 1 0.75 0.05 . 2 . . . . . . . . 5343 1 348 . 1 1 43 43 VAL HG21 H 1 0.72 0.05 . 2 . . . . . . . . 5343 1 349 . 1 1 43 43 VAL HG22 H 1 0.72 0.05 . 2 . . . . . . . . 5343 1 350 . 1 1 43 43 VAL HG23 H 1 0.72 0.05 . 2 . . . . . . . . 5343 1 351 . 1 1 43 43 VAL C C 13 174.2 0.1 . 1 . . . . . . . . 5343 1 352 . 1 1 43 43 VAL CA C 13 60.5 0.1 . 1 . . . . . . . . 5343 1 353 . 1 1 43 43 VAL CB C 13 32.5 0.1 . 1 . . . . . . . . 5343 1 354 . 1 1 43 43 VAL CG1 C 13 21.9 0.1 . 1 . . . . . . . . 5343 1 355 . 1 1 43 43 VAL CG2 C 13 22.4 0.1 . 1 . . . . . . . . 5343 1 356 . 1 1 43 43 VAL N N 15 125.3 0.1 . 1 . . . . . . . . 5343 1 357 . 1 1 44 44 GLY H H 1 7.92 0.05 . 1 . . . . . . . . 5343 1 358 . 1 1 44 44 GLY HA2 H 1 4.49 0.05 . 2 . . . . . . . . 5343 1 359 . 1 1 44 44 GLY HA3 H 1 3.20 0.05 . 2 . . . . . . . . 5343 1 360 . 1 1 44 44 GLY C C 13 170.6 0.1 . 1 . . . . . . . . 5343 1 361 . 1 1 44 44 GLY CA C 13 46.0 0.1 . 1 . . . . . . . . 5343 1 362 . 1 1 44 44 GLY N N 15 109.2 0.1 . 1 . . . . . . . . 5343 1 363 . 1 1 45 45 GLN H H 1 9.37 0.05 . 1 . . . . . . . . 5343 1 364 . 1 1 45 45 GLN HA H 1 5.31 0.05 . 1 . . . . . . . . 5343 1 365 . 1 1 45 45 GLN HB2 H 1 1.98 0.05 . 2 . . . . . . . . 5343 1 366 . 1 1 45 45 GLN HB3 H 1 1.75 0.05 . 2 . . . . . . . . 5343 1 367 . 1 1 45 45 GLN HG2 H 1 2.42 0.05 . 2 . . . . . . . . 5343 1 368 . 1 1 45 45 GLN HG3 H 1 2.12 0.05 . 2 . . . . . . . . 5343 1 369 . 1 1 45 45 GLN HE21 H 1 9.46 0.05 . 2 . . . . . . . . 5343 1 370 . 1 1 45 45 GLN HE22 H 1 6.05 0.05 . 2 . . . . . . . . 5343 1 371 . 1 1 45 45 GLN C C 13 174.5 0.1 . 1 . . . . . . . . 5343 1 372 . 1 1 45 45 GLN CA C 13 53.4 0.1 . 1 . . . . . . . . 5343 1 373 . 1 1 45 45 GLN CB C 13 30.7 0.1 . 1 . . . . . . . . 5343 1 374 . 1 1 45 45 GLN CG C 13 33.8 0.1 . 1 . . . . . . . . 5343 1 375 . 1 1 45 45 GLN N N 15 122.8 0.1 . 1 . . . . . . . . 5343 1 376 . 1 1 45 45 GLN NE2 N 15 113.1 0.1 . 1 . . . . . . . . 5343 1 377 . 1 1 46 46 CYS H H 1 8.87 0.05 . 1 . . . . . . . . 5343 1 378 . 1 1 46 46 CYS HA H 1 5.61 0.05 . 1 . . . . . . . . 5343 1 379 . 1 1 46 46 CYS HB2 H 1 2.85 0.05 . 2 . . . . . . . . 5343 1 380 . 1 1 46 46 CYS HB3 H 1 2.63 0.05 . 2 . . . . . . . . 5343 1 381 . 1 1 46 46 CYS C C 13 171.9 0.1 . 1 . . . . . . . . 5343 1 382 . 1 1 46 46 CYS CA C 13 56.2 0.1 . 1 . . . . . . . . 5343 1 383 . 1 1 46 46 CYS CB C 13 53.3 0.1 . 1 . . . . . . . . 5343 1 384 . 1 1 46 46 CYS N N 15 122.8 0.1 . 1 . . . . . . . . 5343 1 385 . 1 1 47 47 ALA H H 1 9.36 0.05 . 1 . . . . . . . . 5343 1 386 . 1 1 47 47 ALA HA H 1 4.93 0.05 . 1 . . . . . . . . 5343 1 387 . 1 1 47 47 ALA HB1 H 1 1.30 0.05 . 1 . . . . . . . . 5343 1 388 . 1 1 47 47 ALA HB2 H 1 1.30 0.05 . 1 . . . . . . . . 5343 1 389 . 1 1 47 47 ALA HB3 H 1 1.30 0.05 . 1 . . . . . . . . 5343 1 390 . 1 1 47 47 ALA C C 13 175.9 0.1 . 1 . . . . . . . . 5343 1 391 . 1 1 47 47 ALA CA C 13 51.4 0.1 . 1 . . . . . . . . 5343 1 392 . 1 1 47 47 ALA CB C 13 24.6 0.1 . 1 . . . . . . . . 5343 1 393 . 1 1 47 47 ALA N N 15 122.1 0.1 . 1 . . . . . . . . 5343 1 394 . 1 1 48 48 TRP H H 1 8.33 0.05 . 1 . . . . . . . . 5343 1 395 . 1 1 48 48 TRP HA H 1 5.02 0.05 . 1 . . . . . . . . 5343 1 396 . 1 1 48 48 TRP HB2 H 1 3.16 0.05 . 1 . . . . . . . . 5343 1 397 . 1 1 48 48 TRP HB3 H 1 3.16 0.05 . 1 . . . . . . . . 5343 1 398 . 1 1 48 48 TRP HD1 H 1 7.20 0.05 . 1 . . . . . . . . 5343 1 399 . 1 1 48 48 TRP HE1 H 1 9.72 0.05 . 1 . . . . . . . . 5343 1 400 . 1 1 48 48 TRP HZ2 H 1 7.47 0.05 . 1 . . . . . . . . 5343 1 401 . 1 1 48 48 TRP C C 13 176.8 0.1 . 1 . . . . . . . . 5343 1 402 . 1 1 48 48 TRP CA C 13 56.4 0.1 . 1 . . . . . . . . 5343 1 403 . 1 1 48 48 TRP CB C 13 28.2 0.1 . 1 . . . . . . . . 5343 1 404 . 1 1 48 48 TRP N N 15 123.4 0.1 . 1 . . . . . . . . 5343 1 405 . 1 1 48 48 TRP NE1 N 15 128.6 0.1 . 1 . . . . . . . . 5343 1 406 . 1 1 49 49 VAL H H 1 8.26 0.05 . 1 . . . . . . . . 5343 1 407 . 1 1 49 49 VAL HA H 1 4.25 0.05 . 1 . . . . . . . . 5343 1 408 . 1 1 49 49 VAL HB H 1 1.49 0.05 . 1 . . . . . . . . 5343 1 409 . 1 1 49 49 VAL HG11 H 1 0.11 0.05 . 2 . . . . . . . . 5343 1 410 . 1 1 49 49 VAL HG12 H 1 0.11 0.05 . 2 . . . . . . . . 5343 1 411 . 1 1 49 49 VAL HG13 H 1 0.11 0.05 . 2 . . . . . . . . 5343 1 412 . 1 1 49 49 VAL HG21 H 1 -0.49 0.05 . 2 . . . . . . . . 5343 1 413 . 1 1 49 49 VAL HG22 H 1 -0.49 0.05 . 2 . . . . . . . . 5343 1 414 . 1 1 49 49 VAL HG23 H 1 -0.49 0.05 . 2 . . . . . . . . 5343 1 415 . 1 1 49 49 VAL C C 13 175.4 0.1 . 1 . . . . . . . . 5343 1 416 . 1 1 49 49 VAL CA C 13 61.4 0.1 . 1 . . . . . . . . 5343 1 417 . 1 1 49 49 VAL CB C 13 32.5 0.1 . 1 . . . . . . . . 5343 1 418 . 1 1 49 49 VAL CG1 C 13 23.0 0.1 . 1 . . . . . . . . 5343 1 419 . 1 1 49 49 VAL CG2 C 13 17.5 0.1 . 1 . . . . . . . . 5343 1 420 . 1 1 49 49 VAL N N 15 119.3 0.1 . 1 . . . . . . . . 5343 1 421 . 1 1 50 50 ASP H H 1 8.36 0.05 . 1 . . . . . . . . 5343 1 422 . 1 1 50 50 ASP HA H 1 4.64 0.05 . 1 . . . . . . . . 5343 1 423 . 1 1 50 50 ASP HB2 H 1 2.85 0.05 . 2 . . . . . . . . 5343 1 424 . 1 1 50 50 ASP HB3 H 1 2.55 0.05 . 2 . . . . . . . . 5343 1 425 . 1 1 50 50 ASP C C 13 176.3 0.1 . 1 . . . . . . . . 5343 1 426 . 1 1 50 50 ASP CA C 13 53.2 0.1 . 1 . . . . . . . . 5343 1 427 . 1 1 50 50 ASP CB C 13 42.4 0.1 . 1 . . . . . . . . 5343 1 428 . 1 1 50 50 ASP N N 15 118.9 0.1 . 1 . . . . . . . . 5343 1 429 . 1 1 51 51 THR H H 1 8.81 0.05 . 1 . . . . . . . . 5343 1 430 . 1 1 51 51 THR HA H 1 4.18 0.05 . 1 . . . . . . . . 5343 1 431 . 1 1 51 51 THR HB H 1 3.94 0.05 . 1 . . . . . . . . 5343 1 432 . 1 1 51 51 THR HG21 H 1 1.23 0.05 . 1 . . . . . . . . 5343 1 433 . 1 1 51 51 THR HG22 H 1 1.23 0.05 . 1 . . . . . . . . 5343 1 434 . 1 1 51 51 THR HG23 H 1 1.23 0.05 . 1 . . . . . . . . 5343 1 435 . 1 1 51 51 THR C C 13 175.7 0.1 . 1 . . . . . . . . 5343 1 436 . 1 1 51 51 THR CA C 13 64.3 0.1 . 1 . . . . . . . . 5343 1 437 . 1 1 51 51 THR CB C 13 68.5 0.1 . 1 . . . . . . . . 5343 1 438 . 1 1 51 51 THR N N 15 114.1 0.1 . 1 . . . . . . . . 5343 1 439 . 1 1 52 52 GLY H H 1 8.85 0.05 . 1 . . . . . . . . 5343 1 440 . 1 1 52 52 GLY HA2 H 1 4.14 0.05 . 2 . . . . . . . . 5343 1 441 . 1 1 52 52 GLY HA3 H 1 4.71 0.05 . 2 . . . . . . . . 5343 1 442 . 1 1 52 52 GLY C C 13 174.1 0.1 . 1 . . . . . . . . 5343 1 443 . 1 1 52 52 GLY CA C 13 46.5 0.1 . 1 . . . . . . . . 5343 1 444 . 1 1 52 52 GLY N N 15 114.812 0.1 . 1 . . . . . . . . 5343 1 445 . 1 1 53 53 VAL H H 1 8.01 0.05 . 1 . . . . . . . . 5343 1 446 . 1 1 53 53 VAL HA H 1 4.34 0.05 . 1 . . . . . . . . 5343 1 447 . 1 1 53 53 VAL HB H 1 1.71 0.05 . 1 . . . . . . . . 5343 1 448 . 1 1 53 53 VAL HG11 H 1 0.86 0.05 . 2 . . . . . . . . 5343 1 449 . 1 1 53 53 VAL HG12 H 1 0.86 0.05 . 2 . . . . . . . . 5343 1 450 . 1 1 53 53 VAL HG13 H 1 0.86 0.05 . 2 . . . . . . . . 5343 1 451 . 1 1 53 53 VAL HG21 H 1 0.67 0.05 . 2 . . . . . . . . 5343 1 452 . 1 1 53 53 VAL HG22 H 1 0.67 0.05 . 2 . . . . . . . . 5343 1 453 . 1 1 53 53 VAL HG23 H 1 0.67 0.05 . 2 . . . . . . . . 5343 1 454 . 1 1 53 53 VAL C C 13 172.9 0.1 . 1 . . . . . . . . 5343 1 455 . 1 1 53 53 VAL CA C 13 62.3 0.1 . 1 . . . . . . . . 5343 1 456 . 1 1 53 53 VAL CB C 13 34.2 0.1 . 1 . . . . . . . . 5343 1 457 . 1 1 53 53 VAL CG1 C 13 20.8 0.1 . 1 . . . . . . . . 5343 1 458 . 1 1 53 53 VAL CG2 C 13 22.4 0.1 . 1 . . . . . . . . 5343 1 459 . 1 1 53 53 VAL N N 15 120.7 0.1 . 1 . . . . . . . . 5343 1 460 . 1 1 54 54 LEU H H 1 7.94 0.05 . 1 . . . . . . . . 5343 1 461 . 1 1 54 54 LEU HA H 1 4.48 0.05 . 1 . . . . . . . . 5343 1 462 . 1 1 54 54 LEU HB2 H 1 1.17 0.05 . 2 . . . . . . . . 5343 1 463 . 1 1 54 54 LEU HB3 H 1 0.70 0.05 . 2 . . . . . . . . 5343 1 464 . 1 1 54 54 LEU HG H 1 0.72 0.05 . 1 . . . . . . . . 5343 1 465 . 1 1 54 54 LEU HD11 H 1 -0.10 0.05 . 2 . . . . . . . . 5343 1 466 . 1 1 54 54 LEU HD12 H 1 -0.10 0.05 . 2 . . . . . . . . 5343 1 467 . 1 1 54 54 LEU HD13 H 1 -0.10 0.05 . 2 . . . . . . . . 5343 1 468 . 1 1 54 54 LEU HD21 H 1 -0.22 0.05 . 2 . . . . . . . . 5343 1 469 . 1 1 54 54 LEU HD22 H 1 -0.22 0.05 . 2 . . . . . . . . 5343 1 470 . 1 1 54 54 LEU HD23 H 1 -0.22 0.05 . 2 . . . . . . . . 5343 1 471 . 1 1 54 54 LEU C C 13 175.5 0.1 . 1 . . . . . . . . 5343 1 472 . 1 1 54 54 LEU CA C 13 53.3 0.1 . 1 . . . . . . . . 5343 1 473 . 1 1 54 54 LEU CB C 13 44.0 0.1 . 1 . . . . . . . . 5343 1 474 . 1 1 54 54 LEU CG C 13 26.8 0.1 . 1 . . . . . . . . 5343 1 475 . 1 1 54 54 LEU CD1 C 13 24.6 0.1 . 1 . . . . . . . . 5343 1 476 . 1 1 54 54 LEU CD2 C 13 23.5 0.1 . 1 . . . . . . . . 5343 1 477 . 1 1 54 54 LEU N N 15 127.9 0.1 . 1 . . . . . . . . 5343 1 478 . 1 1 55 55 ALA H H 1 8.74 0.05 . 1 . . . . . . . . 5343 1 479 . 1 1 55 55 ALA HA H 1 4.89 0.05 . 1 . . . . . . . . 5343 1 480 . 1 1 55 55 ALA HB1 H 1 0.90 0.05 . 1 . . . . . . . . 5343 1 481 . 1 1 55 55 ALA HB2 H 1 0.90 0.05 . 1 . . . . . . . . 5343 1 482 . 1 1 55 55 ALA HB3 H 1 0.90 0.05 . 1 . . . . . . . . 5343 1 483 . 1 1 55 55 ALA C C 13 177.6 0.1 . 1 . . . . . . . . 5343 1 484 . 1 1 55 55 ALA CA C 13 50.1 0.1 . 1 . . . . . . . . 5343 1 485 . 1 1 55 55 ALA CB C 13 21.8 0.1 . 1 . . . . . . . . 5343 1 486 . 1 1 55 55 ALA N N 15 125.7 0.1 . 1 . . . . . . . . 5343 1 487 . 1 1 56 56 CYS H H 1 9.26 0.05 . 1 . . . . . . . . 5343 1 488 . 1 1 56 56 CYS HA H 1 5.62 0.05 . 1 . . . . . . . . 5343 1 489 . 1 1 56 56 CYS HB2 H 1 3.39 0.05 . 2 . . . . . . . . 5343 1 490 . 1 1 56 56 CYS HB3 H 1 3.12 0.05 . 2 . . . . . . . . 5343 1 491 . 1 1 56 56 CYS C C 13 173.8 0.1 . 1 . . . . . . . . 5343 1 492 . 1 1 56 56 CYS CA C 13 56.9 0.1 . 1 . . . . . . . . 5343 1 493 . 1 1 56 56 CYS CB C 13 48.6 0.1 . 1 . . . . . . . . 5343 1 494 . 1 1 56 56 CYS N N 15 119.0 0.1 . 1 . . . . . . . . 5343 1 495 . 1 1 57 57 ASN H H 1 7.79 0.05 . 1 . . . . . . . . 5343 1 496 . 1 1 57 57 ASN HA H 1 5.47 0.05 . 1 . . . . . . . . 5343 1 497 . 1 1 57 57 ASN HB2 H 1 2.41 0.05 . 2 . . . . . . . . 5343 1 498 . 1 1 57 57 ASN HB3 H 1 1.28 0.05 . 2 . . . . . . . . 5343 1 499 . 1 1 57 57 ASN HD21 H 1 8.76 0.05 . 2 . . . . . . . . 5343 1 500 . 1 1 57 57 ASN HD22 H 1 7.28 0.05 . 2 . . . . . . . . 5343 1 501 . 1 1 57 57 ASN CA C 13 50.4 0.1 . 1 . . . . . . . . 5343 1 502 . 1 1 57 57 ASN CB C 13 38.1 0.1 . 1 . . . . . . . . 5343 1 503 . 1 1 57 57 ASN N N 15 115.7 0.1 . 1 . . . . . . . . 5343 1 504 . 1 1 57 57 ASN ND2 N 15 117.3 0.1 . 1 . . . . . . . . 5343 1 505 . 1 1 58 58 PRO HB2 H 1 1.65 0.05 . 2 . . . . . . . . 5343 1 506 . 1 1 58 58 PRO HB3 H 1 1.49 0.05 . 2 . . . . . . . . 5343 1 507 . 1 1 58 58 PRO HG2 H 1 1.65 0.05 . 2 . . . . . . . . 5343 1 508 . 1 1 58 58 PRO HG3 H 1 1.49 0.05 . 2 . . . . . . . . 5343 1 509 . 1 1 58 58 PRO HD2 H 1 4.28 0.05 . 2 . . . . . . . . 5343 1 510 . 1 1 58 58 PRO HD3 H 1 3.85 0.05 . 2 . . . . . . . . 5343 1 511 . 1 1 58 58 PRO C C 13 177.6 0.1 . 1 . . . . . . . . 5343 1 512 . 1 1 58 58 PRO CA C 13 63.6 0.1 . 1 . . . . . . . . 5343 1 513 . 1 1 58 58 PRO CB C 13 31.9 0.1 . 1 . . . . . . . . 5343 1 514 . 1 1 58 58 PRO CG C 13 28.426 0.1 . 1 . . . . . . . . 5343 1 515 . 1 1 58 58 PRO CD C 13 53.1 0.1 . 1 . . . . . . . . 5343 1 516 . 1 1 59 59 ALA H H 1 6.92 0.05 . 1 . . . . . . . . 5343 1 517 . 1 1 59 59 ALA HA H 1 4.02 0.05 . 1 . . . . . . . . 5343 1 518 . 1 1 59 59 ALA HB1 H 1 1.37 0.05 . 1 . . . . . . . . 5343 1 519 . 1 1 59 59 ALA HB2 H 1 1.37 0.05 . 1 . . . . . . . . 5343 1 520 . 1 1 59 59 ALA HB3 H 1 1.37 0.05 . 1 . . . . . . . . 5343 1 521 . 1 1 59 59 ALA C C 13 178.0 0.1 . 1 . . . . . . . . 5343 1 522 . 1 1 59 59 ALA CA C 13 54.8 0.1 . 1 . . . . . . . . 5343 1 523 . 1 1 59 59 ALA CB C 13 19.3 0.1 . 1 . . . . . . . . 5343 1 524 . 1 1 59 59 ALA N N 15 118.7 0.1 . 1 . . . . . . . . 5343 1 525 . 1 1 60 60 ASP H H 1 6.47 0.05 . 1 . . . . . . . . 5343 1 526 . 1 1 60 60 ASP HA H 1 5.15 0.05 . 1 . . . . . . . . 5343 1 527 . 1 1 60 60 ASP HB2 H 1 3.26 0.05 . 2 . . . . . . . . 5343 1 528 . 1 1 60 60 ASP HB3 H 1 2.32 0.05 . 2 . . . . . . . . 5343 1 529 . 1 1 60 60 ASP C C 13 174.3 0.1 . 1 . . . . . . . . 5343 1 530 . 1 1 60 60 ASP CA C 13 53.8 0.1 . 1 . . . . . . . . 5343 1 531 . 1 1 60 60 ASP CB C 13 43.2 0.1 . 1 . . . . . . . . 5343 1 532 . 1 1 60 60 ASP N N 15 110.9 0.1 . 1 . . . . . . . . 5343 1 533 . 1 1 61 61 PHE H H 1 7.20 0.05 . 1 . . . . . . . . 5343 1 534 . 1 1 61 61 PHE HA H 1 5.14 0.05 . 1 . . . . . . . . 5343 1 535 . 1 1 61 61 PHE HB2 H 1 3.24 0.05 . 1 . . . . . . . . 5343 1 536 . 1 1 61 61 PHE HB3 H 1 3.24 0.05 . 1 . . . . . . . . 5343 1 537 . 1 1 61 61 PHE HD1 H 1 7.39 0.05 . 1 . . . . . . . . 5343 1 538 . 1 1 61 61 PHE HD2 H 1 7.39 0.05 . 1 . . . . . . . . 5343 1 539 . 1 1 61 61 PHE C C 13 177.7 0.1 . 1 . . . . . . . . 5343 1 540 . 1 1 61 61 PHE CA C 13 56.6 0.1 . 1 . . . . . . . . 5343 1 541 . 1 1 61 61 PHE CB C 13 38.9 0.1 . 1 . . . . . . . . 5343 1 542 . 1 1 61 61 PHE N N 15 117.6 0.1 . 1 . . . . . . . . 5343 1 543 . 1 1 62 62 SER H H 1 8.81 0.05 . 1 . . . . . . . . 5343 1 544 . 1 1 62 62 SER HA H 1 4.95 0.05 . 1 . . . . . . . . 5343 1 545 . 1 1 62 62 SER HB2 H 1 3.92 0.05 . 2 . . . . . . . . 5343 1 546 . 1 1 62 62 SER HB3 H 1 3.74 0.05 . 2 . . . . . . . . 5343 1 547 . 1 1 62 62 SER C C 13 174.0 0.1 . 1 . . . . . . . . 5343 1 548 . 1 1 62 62 SER CA C 13 55.8 0.1 . 1 . . . . . . . . 5343 1 549 . 1 1 62 62 SER CB C 13 65.2 0.1 . 1 . . . . . . . . 5343 1 550 . 1 1 62 62 SER N N 15 114.8 0.1 . 1 . . . . . . . . 5343 1 551 . 1 1 63 63 SER H H 1 8.54 0.05 . 1 . . . . . . . . 5343 1 552 . 1 1 63 63 SER HA H 1 5.57 0.05 . 1 . . . . . . . . 5343 1 553 . 1 1 63 63 SER HB2 H 1 3.83 0.05 . 1 . . . . . . . . 5343 1 554 . 1 1 63 63 SER HB3 H 1 3.83 0.05 . 1 . . . . . . . . 5343 1 555 . 1 1 63 63 SER C C 13 174.0 0.1 . 1 . . . . . . . . 5343 1 556 . 1 1 63 63 SER CA C 13 57.6 0.1 . 1 . . . . . . . . 5343 1 557 . 1 1 63 63 SER CB C 13 65.0 0.1 . 1 . . . . . . . . 5343 1 558 . 1 1 63 63 SER N N 15 118.9 0.1 . 1 . . . . . . . . 5343 1 559 . 1 1 64 64 VAL H H 1 9.12 0.05 . 1 . . . . . . . . 5343 1 560 . 1 1 64 64 VAL HA H 1 4.81 0.05 . 1 . . . . . . . . 5343 1 561 . 1 1 64 64 VAL HB H 1 2.05 0.05 . 1 . . . . . . . . 5343 1 562 . 1 1 64 64 VAL HG11 H 1 0.80 0.05 . 2 . . . . . . . . 5343 1 563 . 1 1 64 64 VAL HG12 H 1 0.80 0.05 . 2 . . . . . . . . 5343 1 564 . 1 1 64 64 VAL HG13 H 1 0.80 0.05 . 2 . . . . . . . . 5343 1 565 . 1 1 64 64 VAL HG21 H 1 0.76 0.05 . 2 . . . . . . . . 5343 1 566 . 1 1 64 64 VAL HG22 H 1 0.76 0.05 . 2 . . . . . . . . 5343 1 567 . 1 1 64 64 VAL HG23 H 1 0.76 0.05 . 2 . . . . . . . . 5343 1 568 . 1 1 64 64 VAL C C 13 173.5 0.1 . 1 . . . . . . . . 5343 1 569 . 1 1 64 64 VAL CA C 13 59.5 0.1 . 1 . . . . . . . . 5343 1 570 . 1 1 64 64 VAL CB C 13 35.6 0.1 . 1 . . . . . . . . 5343 1 571 . 1 1 64 64 VAL CG1 C 13 20.8 0.1 . 1 . . . . . . . . 5343 1 572 . 1 1 64 64 VAL CG2 C 13 20.2 0.1 . 1 . . . . . . . . 5343 1 573 . 1 1 64 64 VAL N N 15 120.6 0.1 . 1 . . . . . . . . 5343 1 574 . 1 1 65 65 THR H H 1 8.59 0.05 . 1 . . . . . . . . 5343 1 575 . 1 1 65 65 THR HA H 1 4.96 0.05 . 1 . . . . . . . . 5343 1 576 . 1 1 65 65 THR HB H 1 3.90 0.05 . 1 . . . . . . . . 5343 1 577 . 1 1 65 65 THR HG21 H 1 1.05 0.05 . 1 . . . . . . . . 5343 1 578 . 1 1 65 65 THR HG22 H 1 1.05 0.05 . 1 . . . . . . . . 5343 1 579 . 1 1 65 65 THR HG23 H 1 1.05 0.05 . 1 . . . . . . . . 5343 1 580 . 1 1 65 65 THR C C 13 174.5 0.1 . 1 . . . . . . . . 5343 1 581 . 1 1 65 65 THR CA C 13 61.8 0.1 . 1 . . . . . . . . 5343 1 582 . 1 1 65 65 THR CB C 13 70.1 0.1 . 1 . . . . . . . . 5343 1 583 . 1 1 65 65 THR CG2 C 13 21.9 0.1 . 1 . . . . . . . . 5343 1 584 . 1 1 65 65 THR N N 15 120.8 0.1 . 1 . . . . . . . . 5343 1 585 . 1 1 66 66 ALA H H 1 8.51 0.05 . 1 . . . . . . . . 5343 1 586 . 1 1 66 66 ALA HA H 1 4.29 0.05 . 1 . . . . . . . . 5343 1 587 . 1 1 66 66 ALA HB1 H 1 1.46 0.05 . 1 . . . . . . . . 5343 1 588 . 1 1 66 66 ALA HB2 H 1 1.46 0.05 . 1 . . . . . . . . 5343 1 589 . 1 1 66 66 ALA HB3 H 1 1.46 0.05 . 1 . . . . . . . . 5343 1 590 . 1 1 66 66 ALA C C 13 177.8 0.1 . 1 . . . . . . . . 5343 1 591 . 1 1 66 66 ALA CA C 13 52.5 0.1 . 1 . . . . . . . . 5343 1 592 . 1 1 66 66 ALA CB C 13 19.7 0.1 . 1 . . . . . . . . 5343 1 593 . 1 1 66 66 ALA N N 15 129.4 0.1 . 1 . . . . . . . . 5343 1 594 . 1 1 67 67 ASP H H 1 8.90 0.05 . 1 . . . . . . . . 5343 1 595 . 1 1 67 67 ASP HA H 1 4.58 0.05 . 1 . . . . . . . . 5343 1 596 . 1 1 67 67 ASP HB2 H 1 3.41 0.05 . 2 . . . . . . . . 5343 1 597 . 1 1 67 67 ASP HB3 H 1 2.94 0.05 . 2 . . . . . . . . 5343 1 598 . 1 1 67 67 ASP C C 13 177.1 0.1 . 1 . . . . . . . . 5343 1 599 . 1 1 67 67 ASP CA C 13 52.9 0.1 . 1 . . . . . . . . 5343 1 600 . 1 1 67 67 ASP CB C 13 41.2 0.1 . 1 . . . . . . . . 5343 1 601 . 1 1 67 67 ASP N N 15 123.6 0.1 . 1 . . . . . . . . 5343 1 602 . 1 1 68 68 ALA H H 1 8.21 0.05 . 1 . . . . . . . . 5343 1 603 . 1 1 68 68 ALA HA H 1 4.15 0.05 . 1 . . . . . . . . 5343 1 604 . 1 1 68 68 ALA HB1 H 1 1.45 0.05 . 1 . . . . . . . . 5343 1 605 . 1 1 68 68 ALA HB2 H 1 1.45 0.05 . 1 . . . . . . . . 5343 1 606 . 1 1 68 68 ALA HB3 H 1 1.45 0.05 . 1 . . . . . . . . 5343 1 607 . 1 1 68 68 ALA C C 13 178.5 0.1 . 1 . . . . . . . . 5343 1 608 . 1 1 68 68 ALA CA C 13 54.7 0.1 . 1 . . . . . . . . 5343 1 609 . 1 1 68 68 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 5343 1 610 . 1 1 68 68 ALA N N 15 118.0 0.1 . 1 . . . . . . . . 5343 1 611 . 1 1 69 69 ASN H H 1 8.25 0.05 . 1 . . . . . . . . 5343 1 612 . 1 1 69 69 ASN HA H 1 4.91 0.05 . 1 . . . . . . . . 5343 1 613 . 1 1 69 69 ASN HB2 H 1 3.03 0.05 . 2 . . . . . . . . 5343 1 614 . 1 1 69 69 ASN HB3 H 1 2.86 0.05 . 2 . . . . . . . . 5343 1 615 . 1 1 69 69 ASN HD21 H 1 7.78 0.05 . 2 . . . . . . . . 5343 1 616 . 1 1 69 69 ASN HD22 H 1 6.88 0.05 . 2 . . . . . . . . 5343 1 617 . 1 1 69 69 ASN C C 13 176.1 0.1 . 1 . . . . . . . . 5343 1 618 . 1 1 69 69 ASN CA C 13 52.6 0.1 . 1 . . . . . . . . 5343 1 619 . 1 1 69 69 ASN CB C 13 39.7 0.1 . 1 . . . . . . . . 5343 1 620 . 1 1 69 69 ASN N N 15 113.8 0.1 . 1 . . . . . . . . 5343 1 621 . 1 1 69 69 ASN ND2 N 15 114.3 0.1 . 1 . . . . . . . . 5343 1 622 . 1 1 70 70 GLY H H 1 8.54 0.05 . 1 . . . . . . . . 5343 1 623 . 1 1 70 70 GLY HA2 H 1 4.18 0.05 . 2 . . . . . . . . 5343 1 624 . 1 1 70 70 GLY HA3 H 1 3.23 0.05 . 2 . . . . . . . . 5343 1 625 . 1 1 70 70 GLY C C 13 172.8 0.1 . 1 . . . . . . . . 5343 1 626 . 1 1 70 70 GLY CA C 13 46.7 0.1 . 1 . . . . . . . . 5343 1 627 . 1 1 70 70 GLY N N 15 110.0 0.1 . 1 . . . . . . . . 5343 1 628 . 1 1 71 71 SER H H 1 8.34 0.05 . 1 . . . . . . . . 5343 1 629 . 1 1 71 71 SER HA H 1 5.31 0.05 . 1 . . . . . . . . 5343 1 630 . 1 1 71 71 SER HB2 H 1 3.94 0.05 . 1 . . . . . . . . 5343 1 631 . 1 1 71 71 SER HB3 H 1 3.94 0.05 . 1 . . . . . . . . 5343 1 632 . 1 1 71 71 SER C C 13 173.7 0.1 . 1 . . . . . . . . 5343 1 633 . 1 1 71 71 SER CA C 13 57.0 0.1 . 1 . . . . . . . . 5343 1 634 . 1 1 71 71 SER CB C 13 65.5 0.1 . 1 . . . . . . . . 5343 1 635 . 1 1 71 71 SER N N 15 115.1 0.1 . 1 . . . . . . . . 5343 1 636 . 1 1 72 72 ALA H H 1 8.14 0.05 . 1 . . . . . . . . 5343 1 637 . 1 1 72 72 ALA HA H 1 4.70 0.05 . 1 . . . . . . . . 5343 1 638 . 1 1 72 72 ALA HB1 H 1 1.03 0.05 . 1 . . . . . . . . 5343 1 639 . 1 1 72 72 ALA HB2 H 1 1.03 0.05 . 1 . . . . . . . . 5343 1 640 . 1 1 72 72 ALA HB3 H 1 1.03 0.05 . 1 . . . . . . . . 5343 1 641 . 1 1 72 72 ALA C C 13 175.9 0.1 . 1 . . . . . . . . 5343 1 642 . 1 1 72 72 ALA CA C 13 51.8 0.1 . 1 . . . . . . . . 5343 1 643 . 1 1 72 72 ALA CB C 13 23.4 0.1 . 1 . . . . . . . . 5343 1 644 . 1 1 72 72 ALA N N 15 122.7 0.1 . 1 . . . . . . . . 5343 1 645 . 1 1 73 73 SER H H 1 8.45 0.05 . 1 . . . . . . . . 5343 1 646 . 1 1 73 73 SER HA H 1 5.45 0.05 . 1 . . . . . . . . 5343 1 647 . 1 1 73 73 SER HB2 H 1 4.70 0.05 . 2 . . . . . . . . 5343 1 648 . 1 1 73 73 SER HB3 H 1 3.86 0.05 . 2 . . . . . . . . 5343 1 649 . 1 1 73 73 SER C C 13 172.8 0.1 . 1 . . . . . . . . 5343 1 650 . 1 1 73 73 SER CA C 13 57.5 0.1 . 1 . . . . . . . . 5343 1 651 . 1 1 73 73 SER CB C 13 65.3 0.1 . 1 . . . . . . . . 5343 1 652 . 1 1 73 73 SER N N 15 113.9 0.1 . 1 . . . . . . . . 5343 1 653 . 1 1 74 74 THR H H 1 8.96 0.05 . 1 . . . . . . . . 5343 1 654 . 1 1 74 74 THR HA H 1 4.74 0.05 . 1 . . . . . . . . 5343 1 655 . 1 1 74 74 THR HB H 1 4.18 0.05 . 1 . . . . . . . . 5343 1 656 . 1 1 74 74 THR HG21 H 1 0.94 0.05 . 1 . . . . . . . . 5343 1 657 . 1 1 74 74 THR HG22 H 1 0.94 0.05 . 1 . . . . . . . . 5343 1 658 . 1 1 74 74 THR HG23 H 1 0.94 0.05 . 1 . . . . . . . . 5343 1 659 . 1 1 74 74 THR C C 13 172.1 0.1 . 1 . . . . . . . . 5343 1 660 . 1 1 74 74 THR CA C 13 60.1 0.1 . 1 . . . . . . . . 5343 1 661 . 1 1 74 74 THR CB C 13 68.5 0.1 . 1 . . . . . . . . 5343 1 662 . 1 1 74 74 THR CG2 C 13 21.9 0.1 . 1 . . . . . . . . 5343 1 663 . 1 1 74 74 THR N N 15 117.1 0.1 . 1 . . . . . . . . 5343 1 664 . 1 1 75 75 SER H H 1 8.38 0.05 . 1 . . . . . . . . 5343 1 665 . 1 1 75 75 SER HA H 1 5.57 0.05 . 1 . . . . . . . . 5343 1 666 . 1 1 75 75 SER HB2 H 1 3.77 0.05 . 1 . . . . . . . . 5343 1 667 . 1 1 75 75 SER HB3 H 1 3.77 0.05 . 1 . . . . . . . . 5343 1 668 . 1 1 75 75 SER C C 13 172.4 0.1 . 1 . . . . . . . . 5343 1 669 . 1 1 75 75 SER CA C 13 57.6 0.1 . 1 . . . . . . . . 5343 1 670 . 1 1 75 75 SER CB C 13 65.2 0.1 . 1 . . . . . . . . 5343 1 671 . 1 1 75 75 SER N N 15 118.8 0.1 . 1 . . . . . . . . 5343 1 672 . 1 1 76 76 LEU H H 1 8.89 0.05 . 1 . . . . . . . . 5343 1 673 . 1 1 76 76 LEU HA H 1 4.70 0.05 . 1 . . . . . . . . 5343 1 674 . 1 1 76 76 LEU HB2 H 1 1.43 0.05 . 2 . . . . . . . . 5343 1 675 . 1 1 76 76 LEU HB3 H 1 1.14 0.05 . 2 . . . . . . . . 5343 1 676 . 1 1 76 76 LEU HG H 1 1.14 0.05 . 1 . . . . . . . . 5343 1 677 . 1 1 76 76 LEU HD11 H 1 1.00 0.05 . 2 . . . . . . . . 5343 1 678 . 1 1 76 76 LEU HD12 H 1 1.00 0.05 . 2 . . . . . . . . 5343 1 679 . 1 1 76 76 LEU HD13 H 1 1.00 0.05 . 2 . . . . . . . . 5343 1 680 . 1 1 76 76 LEU HD21 H 1 0.62 0.05 . 2 . . . . . . . . 5343 1 681 . 1 1 76 76 LEU HD22 H 1 0.62 0.05 . 2 . . . . . . . . 5343 1 682 . 1 1 76 76 LEU HD23 H 1 0.62 0.05 . 2 . . . . . . . . 5343 1 683 . 1 1 76 76 LEU C C 13 174.6 0.1 . 1 . . . . . . . . 5343 1 684 . 1 1 76 76 LEU CA C 13 54.2 0.1 . 1 . . . . . . . . 5343 1 685 . 1 1 76 76 LEU CB C 13 47.5 0.1 . 1 . . . . . . . . 5343 1 686 . 1 1 76 76 LEU CG C 13 25.7 0.1 . 1 . . . . . . . . 5343 1 687 . 1 1 76 76 LEU CD1 C 13 25.7 0.1 . 1 . . . . . . . . 5343 1 688 . 1 1 76 76 LEU CD2 C 13 28.4 0.1 . 1 . . . . . . . . 5343 1 689 . 1 1 76 76 LEU N N 15 124.3 0.1 . 1 . . . . . . . . 5343 1 690 . 1 1 77 77 THR H H 1 9.10 0.05 . 1 . . . . . . . . 5343 1 691 . 1 1 77 77 THR HA H 1 4.67 0.05 . 1 . . . . . . . . 5343 1 692 . 1 1 77 77 THR HB H 1 4.00 0.05 . 1 . . . . . . . . 5343 1 693 . 1 1 77 77 THR HG21 H 1 1.12 0.05 . 1 . . . . . . . . 5343 1 694 . 1 1 77 77 THR HG22 H 1 1.12 0.05 . 1 . . . . . . . . 5343 1 695 . 1 1 77 77 THR HG23 H 1 1.12 0.05 . 1 . . . . . . . . 5343 1 696 . 1 1 77 77 THR C C 13 174.2 0.1 . 1 . . . . . . . . 5343 1 697 . 1 1 77 77 THR CA C 13 63.2 0.1 . 1 . . . . . . . . 5343 1 698 . 1 1 77 77 THR CB C 13 69.0 0.1 . 1 . . . . . . . . 5343 1 699 . 1 1 77 77 THR N N 15 125.3 0.1 . 1 . . . . . . . . 5343 1 700 . 1 1 78 78 VAL H H 1 8.75 0.05 . 1 . . . . . . . . 5343 1 701 . 1 1 78 78 VAL HA H 1 4.48 0.05 . 1 . . . . . . . . 5343 1 702 . 1 1 78 78 VAL HB H 1 2.06 0.05 . 1 . . . . . . . . 5343 1 703 . 1 1 78 78 VAL HG11 H 1 1.10 0.05 . 2 . . . . . . . . 5343 1 704 . 1 1 78 78 VAL HG12 H 1 1.10 0.05 . 2 . . . . . . . . 5343 1 705 . 1 1 78 78 VAL HG13 H 1 1.10 0.05 . 2 . . . . . . . . 5343 1 706 . 1 1 78 78 VAL HG21 H 1 0.74 0.05 . 2 . . . . . . . . 5343 1 707 . 1 1 78 78 VAL HG22 H 1 0.74 0.05 . 2 . . . . . . . . 5343 1 708 . 1 1 78 78 VAL HG23 H 1 0.74 0.05 . 2 . . . . . . . . 5343 1 709 . 1 1 78 78 VAL C C 13 174.8 0.1 . 1 . . . . . . . . 5343 1 710 . 1 1 78 78 VAL CA C 13 60.0 0.1 . 1 . . . . . . . . 5343 1 711 . 1 1 78 78 VAL CB C 13 34.5 0.1 . 1 . . . . . . . . 5343 1 712 . 1 1 78 78 VAL CG1 C 13 19.7 0.1 . 1 . . . . . . . . 5343 1 713 . 1 1 78 78 VAL CG2 C 13 23.0 0.1 . 1 . . . . . . . . 5343 1 714 . 1 1 78 78 VAL N N 15 122.4 0.1 . 1 . . . . . . . . 5343 1 715 . 1 1 79 79 ARG H H 1 8.68 0.05 . 1 . . . . . . . . 5343 1 716 . 1 1 79 79 ARG HA H 1 5.08 0.05 . 1 . . . . . . . . 5343 1 717 . 1 1 79 79 ARG HB2 H 1 2.26 0.05 . 2 . . . . . . . . 5343 1 718 . 1 1 79 79 ARG HB3 H 1 1.60 0.05 . 2 . . . . . . . . 5343 1 719 . 1 1 79 79 ARG HG2 H 1 1.93 0.05 . 2 . . . . . . . . 5343 1 720 . 1 1 79 79 ARG HG3 H 1 1.47 0.05 . 2 . . . . . . . . 5343 1 721 . 1 1 79 79 ARG HD2 H 1 3.23 0.05 . 2 . . . . . . . . 5343 1 722 . 1 1 79 79 ARG HD3 H 1 3.10 0.05 . 2 . . . . . . . . 5343 1 723 . 1 1 79 79 ARG HE H 1 8.01 0.05 . 1 . . . . . . . . 5343 1 724 . 1 1 79 79 ARG C C 13 175.7 0.1 . 1 . . . . . . . . 5343 1 725 . 1 1 79 79 ARG CA C 13 51.8 0.1 . 1 . . . . . . . . 5343 1 726 . 1 1 79 79 ARG CB C 13 32.8 0.1 . 1 . . . . . . . . 5343 1 727 . 1 1 79 79 ARG CG C 13 26.8 0.1 . 1 . . . . . . . . 5343 1 728 . 1 1 79 79 ARG CD C 13 43.6 0.1 . 1 . . . . . . . . 5343 1 729 . 1 1 79 79 ARG N N 15 117.7 0.1 . 1 . . . . . . . . 5343 1 730 . 1 1 79 79 ARG NE N 15 122.5 0.1 . 1 . . . . . . . . 5343 1 731 . 1 1 80 80 ARG H H 1 9.42 0.05 . 1 . . . . . . . . 5343 1 732 . 1 1 80 80 ARG C C 13 173.9 0.1 . 1 . . . . . . . . 5343 1 733 . 1 1 80 80 ARG CA C 13 58.6 0.1 . 1 . . . . . . . . 5343 1 734 . 1 1 80 80 ARG CB C 13 31.2 0.1 . 1 . . . . . . . . 5343 1 735 . 1 1 80 80 ARG N N 15 126.3 0.1 . 1 . . . . . . . . 5343 1 736 . 1 1 81 81 SER H H 1 7.46 0.05 . 1 . . . . . . . . 5343 1 737 . 1 1 81 81 SER HA H 1 5.39 0.05 . 1 . . . . . . . . 5343 1 738 . 1 1 81 81 SER HB2 H 1 3.56 0.05 . 1 . . . . . . . . 5343 1 739 . 1 1 81 81 SER HB3 H 1 3.56 0.05 . 1 . . . . . . . . 5343 1 740 . 1 1 81 81 SER C C 13 172.8 0.1 . 1 . . . . . . . . 5343 1 741 . 1 1 81 81 SER CA C 13 55.8 0.1 . 1 . . . . . . . . 5343 1 742 . 1 1 81 81 SER CB C 13 65.9 0.1 . 1 . . . . . . . . 5343 1 743 . 1 1 81 81 SER N N 15 108.4 0.1 . 1 . . . . . . . . 5343 1 744 . 1 1 82 82 PHE H H 1 8.42 0.05 . 1 . . . . . . . . 5343 1 745 . 1 1 82 82 PHE HA H 1 5.02 0.05 . 1 . . . . . . . . 5343 1 746 . 1 1 82 82 PHE HB2 H 1 3.14 0.05 . 1 . . . . . . . . 5343 1 747 . 1 1 82 82 PHE HB3 H 1 3.14 0.05 . 1 . . . . . . . . 5343 1 748 . 1 1 82 82 PHE HD1 H 1 6.80 0.05 . 1 . . . . . . . . 5343 1 749 . 1 1 82 82 PHE HD2 H 1 6.80 0.05 . 1 . . . . . . . . 5343 1 750 . 1 1 82 82 PHE C C 13 172.5 0.1 . 1 . . . . . . . . 5343 1 751 . 1 1 82 82 PHE CA C 13 56.0 0.1 . 1 . . . . . . . . 5343 1 752 . 1 1 82 82 PHE CB C 13 40.7 0.1 . 1 . . . . . . . . 5343 1 753 . 1 1 82 82 PHE N N 15 116.6 0.1 . 1 . . . . . . . . 5343 1 754 . 1 1 83 83 GLU H H 1 8.91 0.05 . 1 . . . . . . . . 5343 1 755 . 1 1 83 83 GLU HA H 1 4.34 0.05 . 1 . . . . . . . . 5343 1 756 . 1 1 83 83 GLU HB2 H 1 2.13 0.05 . 2 . . . . . . . . 5343 1 757 . 1 1 83 83 GLU HB3 H 1 2.02 0.05 . 2 . . . . . . . . 5343 1 758 . 1 1 83 83 GLU HG2 H 1 2.38 0.05 . 2 . . . . . . . . 5343 1 759 . 1 1 83 83 GLU HG3 H 1 2.11 0.05 . 2 . . . . . . . . 5343 1 760 . 1 1 83 83 GLU C C 13 175.1 0.1 . 1 . . . . . . . . 5343 1 761 . 1 1 83 83 GLU CA C 13 56.3 0.1 . 1 . . . . . . . . 5343 1 762 . 1 1 83 83 GLU CB C 13 29.5 0.1 . 1 . . . . . . . . 5343 1 763 . 1 1 83 83 GLU CG C 13 34.9 0.1 . 1 . . . . . . . . 5343 1 764 . 1 1 83 83 GLU N N 15 121.7 0.1 . 1 . . . . . . . . 5343 1 765 . 1 1 84 84 GLY H H 1 9.20 0.05 . 1 . . . . . . . . 5343 1 766 . 1 1 84 84 GLY HA2 H 1 4.50 0.05 . 2 . . . . . . . . 5343 1 767 . 1 1 84 84 GLY HA3 H 1 3.20 0.05 . 2 . . . . . . . . 5343 1 768 . 1 1 84 84 GLY C C 13 172.9 0.1 . 1 . . . . . . . . 5343 1 769 . 1 1 84 84 GLY CA C 13 46.1 0.1 . 1 . . . . . . . . 5343 1 770 . 1 1 84 84 GLY N N 15 115.8 0.1 . 1 . . . . . . . . 5343 1 771 . 1 1 85 85 PHE H H 1 9.50 0.05 . 1 . . . . . . . . 5343 1 772 . 1 1 85 85 PHE HA H 1 5.34 0.05 . 1 . . . . . . . . 5343 1 773 . 1 1 85 85 PHE HB2 H 1 2.97 0.05 . 2 . . . . . . . . 5343 1 774 . 1 1 85 85 PHE HB3 H 1 2.71 0.05 . 2 . . . . . . . . 5343 1 775 . 1 1 85 85 PHE HD1 H 1 7.32 0.05 . 1 . . . . . . . . 5343 1 776 . 1 1 85 85 PHE HD2 H 1 7.32 0.05 . 1 . . . . . . . . 5343 1 777 . 1 1 85 85 PHE HE1 H 1 7.32 0.05 . 1 . . . . . . . . 5343 1 778 . 1 1 85 85 PHE HE2 H 1 7.32 0.05 . 1 . . . . . . . . 5343 1 779 . 1 1 85 85 PHE C C 13 176.6 0.1 . 1 . . . . . . . . 5343 1 780 . 1 1 85 85 PHE CA C 13 57.4 0.1 . 1 . . . . . . . . 5343 1 781 . 1 1 85 85 PHE CB C 13 43.2 0.1 . 1 . . . . . . . . 5343 1 782 . 1 1 85 85 PHE N N 15 123.8 0.1 . 1 . . . . . . . . 5343 1 783 . 1 1 86 86 LEU H H 1 9.46 0.05 . 1 . . . . . . . . 5343 1 784 . 1 1 86 86 LEU HA H 1 4.89 0.05 . 1 . . . . . . . . 5343 1 785 . 1 1 86 86 LEU HB2 H 1 2.19 0.05 . 2 . . . . . . . . 5343 1 786 . 1 1 86 86 LEU HB3 H 1 1.92 0.05 . 2 . . . . . . . . 5343 1 787 . 1 1 86 86 LEU HG H 1 1.82 0.05 . 1 . . . . . . . . 5343 1 788 . 1 1 86 86 LEU HD11 H 1 1.09 0.05 . 2 . . . . . . . . 5343 1 789 . 1 1 86 86 LEU HD12 H 1 1.09 0.05 . 2 . . . . . . . . 5343 1 790 . 1 1 86 86 LEU HD13 H 1 1.09 0.05 . 2 . . . . . . . . 5343 1 791 . 1 1 86 86 LEU HD21 H 1 0.82 0.05 . 2 . . . . . . . . 5343 1 792 . 1 1 86 86 LEU HD22 H 1 0.82 0.05 . 2 . . . . . . . . 5343 1 793 . 1 1 86 86 LEU HD23 H 1 0.82 0.05 . 2 . . . . . . . . 5343 1 794 . 1 1 86 86 LEU C C 13 179.5 0.1 . 1 . . . . . . . . 5343 1 795 . 1 1 86 86 LEU CA C 13 54.3 0.1 . 1 . . . . . . . . 5343 1 796 . 1 1 86 86 LEU CB C 13 42.0 0.1 . 1 . . . . . . . . 5343 1 797 . 1 1 86 86 LEU CG C 13 28.4 0.1 . 1 . . . . . . . . 5343 1 798 . 1 1 86 86 LEU CD1 C 13 25.7 0.1 . 1 . . . . . . . . 5343 1 799 . 1 1 86 86 LEU CD2 C 13 23.0 0.1 . 1 . . . . . . . . 5343 1 800 . 1 1 86 86 LEU N N 15 123.0 0.1 . 1 . . . . . . . . 5343 1 801 . 1 1 87 87 PHE H H 1 9.19 0.05 . 1 . . . . . . . . 5343 1 802 . 1 1 87 87 PHE HA H 1 4.31 0.05 . 1 . . . . . . . . 5343 1 803 . 1 1 87 87 PHE HB2 H 1 2.18 0.05 . 2 . . . . . . . . 5343 1 804 . 1 1 87 87 PHE HB3 H 1 1.91 0.05 . 2 . . . . . . . . 5343 1 805 . 1 1 87 87 PHE HD1 H 1 7.49 0.05 . 1 . . . . . . . . 5343 1 806 . 1 1 87 87 PHE HD2 H 1 7.49 0.05 . 1 . . . . . . . . 5343 1 807 . 1 1 87 87 PHE HE1 H 1 7.34 0.05 . 1 . . . . . . . . 5343 1 808 . 1 1 87 87 PHE HE2 H 1 7.34 0.05 . 1 . . . . . . . . 5343 1 809 . 1 1 87 87 PHE C C 13 176.0 0.1 . 1 . . . . . . . . 5343 1 810 . 1 1 87 87 PHE CA C 13 60.8 0.1 . 1 . . . . . . . . 5343 1 811 . 1 1 87 87 PHE CB C 13 38.6 0.1 . 1 . . . . . . . . 5343 1 812 . 1 1 87 87 PHE N N 15 121.8 0.1 . 1 . . . . . . . . 5343 1 813 . 1 1 88 88 ASP H H 1 7.45 0.05 . 1 . . . . . . . . 5343 1 814 . 1 1 88 88 ASP HA H 1 4.38 0.05 . 1 . . . . . . . . 5343 1 815 . 1 1 88 88 ASP HB2 H 1 3.03 0.05 . 2 . . . . . . . . 5343 1 816 . 1 1 88 88 ASP HB3 H 1 2.31 0.05 . 2 . . . . . . . . 5343 1 817 . 1 1 88 88 ASP C C 13 177.0 0.1 . 1 . . . . . . . . 5343 1 818 . 1 1 88 88 ASP CA C 13 53.1 0.1 . 1 . . . . . . . . 5343 1 819 . 1 1 88 88 ASP CB C 13 39.9 0.1 . 1 . . . . . . . . 5343 1 820 . 1 1 88 88 ASP N N 15 116.3 0.1 . 1 . . . . . . . . 5343 1 821 . 1 1 89 89 GLY H H 1 8.25 0.05 . 1 . . . . . . . . 5343 1 822 . 1 1 89 89 GLY HA2 H 1 4.41 0.05 . 2 . . . . . . . . 5343 1 823 . 1 1 89 89 GLY HA3 H 1 3.72 0.05 . 2 . . . . . . . . 5343 1 824 . 1 1 89 89 GLY C C 13 174.8 0.1 . 1 . . . . . . . . 5343 1 825 . 1 1 89 89 GLY CA C 13 45.0 0.1 . 1 . . . . . . . . 5343 1 826 . 1 1 89 89 GLY N N 15 108.1 0.1 . 1 . . . . . . . . 5343 1 827 . 1 1 90 90 THR H H 1 8.08 0.05 . 1 . . . . . . . . 5343 1 828 . 1 1 90 90 THR HA H 1 4.15 0.05 . 1 . . . . . . . . 5343 1 829 . 1 1 90 90 THR HB H 1 3.97 0.05 . 1 . . . . . . . . 5343 1 830 . 1 1 90 90 THR HG21 H 1 1.25 0.05 . 1 . . . . . . . . 5343 1 831 . 1 1 90 90 THR HG22 H 1 1.25 0.05 . 1 . . . . . . . . 5343 1 832 . 1 1 90 90 THR HG23 H 1 1.25 0.05 . 1 . . . . . . . . 5343 1 833 . 1 1 90 90 THR C C 13 174.0 0.1 . 1 . . . . . . . . 5343 1 834 . 1 1 90 90 THR CA C 13 63.9 0.1 . 1 . . . . . . . . 5343 1 835 . 1 1 90 90 THR CB C 13 69.7 0.1 . 1 . . . . . . . . 5343 1 836 . 1 1 90 90 THR CG2 C 13 20.6 0.1 . 1 . . . . . . . . 5343 1 837 . 1 1 90 90 THR N N 15 117.1 0.1 . 1 . . . . . . . . 5343 1 838 . 1 1 91 91 ARG H H 1 8.85 0.05 . 1 . . . . . . . . 5343 1 839 . 1 1 91 91 ARG HA H 1 4.71 0.05 . 1 . . . . . . . . 5343 1 840 . 1 1 91 91 ARG HB2 H 1 3.22 0.05 . 2 . . . . . . . . 5343 1 841 . 1 1 91 91 ARG HB3 H 1 2.61 0.05 . 2 . . . . . . . . 5343 1 842 . 1 1 91 91 ARG C C 13 175.3 0.1 . 1 . . . . . . . . 5343 1 843 . 1 1 91 91 ARG CA C 13 57.1 0.1 . 1 . . . . . . . . 5343 1 844 . 1 1 91 91 ARG CB C 13 30.6 0.1 . 1 . . . . . . . . 5343 1 845 . 1 1 91 91 ARG N N 15 127.2 0.1 . 1 . . . . . . . . 5343 1 846 . 1 1 92 92 TRP H H 1 9.04 0.05 . 1 . . . . . . . . 5343 1 847 . 1 1 92 92 TRP HA H 1 4.39 0.05 . 1 . . . . . . . . 5343 1 848 . 1 1 92 92 TRP HB2 H 1 2.90 0.05 . 2 . . . . . . . . 5343 1 849 . 1 1 92 92 TRP HB3 H 1 2.78 0.05 . 2 . . . . . . . . 5343 1 850 . 1 1 92 92 TRP HD1 H 1 6.96 0.05 . 1 . . . . . . . . 5343 1 851 . 1 1 92 92 TRP HE1 H 1 10.30 0.05 . 1 . . . . . . . . 5343 1 852 . 1 1 92 92 TRP HZ2 H 1 7.47 0.05 . 1 . . . . . . . . 5343 1 853 . 1 1 92 92 TRP C C 13 175.5 0.1 . 1 . . . . . . . . 5343 1 854 . 1 1 92 92 TRP CA C 13 59.9 0.1 . 1 . . . . . . . . 5343 1 855 . 1 1 92 92 TRP CB C 13 30.6 0.1 . 1 . . . . . . . . 5343 1 856 . 1 1 92 92 TRP N N 15 129.3 0.1 . 1 . . . . . . . . 5343 1 857 . 1 1 92 92 TRP NE1 N 15 130.7 0.1 . 1 . . . . . . . . 5343 1 858 . 1 1 93 93 GLY H H 1 7.21 0.05 . 1 . . . . . . . . 5343 1 859 . 1 1 93 93 GLY HA2 H 1 3.92 0.05 . 2 . . . . . . . . 5343 1 860 . 1 1 93 93 GLY HA3 H 1 3.56 0.05 . 2 . . . . . . . . 5343 1 861 . 1 1 93 93 GLY C C 13 172.4 0.1 . 1 . . . . . . . . 5343 1 862 . 1 1 93 93 GLY CA C 13 43.6 0.1 . 1 . . . . . . . . 5343 1 863 . 1 1 93 93 GLY N N 15 102.8 0.1 . 1 . . . . . . . . 5343 1 864 . 1 1 94 94 THR H H 1 8.47 0.05 . 1 . . . . . . . . 5343 1 865 . 1 1 94 94 THR HA H 1 4.27 0.05 . 1 . . . . . . . . 5343 1 866 . 1 1 94 94 THR HB H 1 3.79 0.05 . 1 . . . . . . . . 5343 1 867 . 1 1 94 94 THR HG21 H 1 0.96 0.05 . 1 . . . . . . . . 5343 1 868 . 1 1 94 94 THR HG22 H 1 0.96 0.05 . 1 . . . . . . . . 5343 1 869 . 1 1 94 94 THR HG23 H 1 0.96 0.05 . 1 . . . . . . . . 5343 1 870 . 1 1 94 94 THR C C 13 173.8 0.1 . 1 . . . . . . . . 5343 1 871 . 1 1 94 94 THR CA C 13 64.3 0.1 . 1 . . . . . . . . 5343 1 872 . 1 1 94 94 THR CB C 13 69.0 0.1 . 1 . . . . . . . . 5343 1 873 . 1 1 94 94 THR CG2 C 13 21.3 0.1 . 1 . . . . . . . . 5343 1 874 . 1 1 94 94 THR N N 15 119.2 0.1 . 1 . . . . . . . . 5343 1 875 . 1 1 95 95 VAL H H 1 9.06 0.05 . 1 . . . . . . . . 5343 1 876 . 1 1 95 95 VAL HA H 1 3.76 0.05 . 1 . . . . . . . . 5343 1 877 . 1 1 95 95 VAL HB H 1 0.24 0.05 . 1 . . . . . . . . 5343 1 878 . 1 1 95 95 VAL HG11 H 1 0.50 0.05 . 2 . . . . . . . . 5343 1 879 . 1 1 95 95 VAL HG12 H 1 0.50 0.05 . 2 . . . . . . . . 5343 1 880 . 1 1 95 95 VAL HG13 H 1 0.50 0.05 . 2 . . . . . . . . 5343 1 881 . 1 1 95 95 VAL HG21 H 1 0.24 0.05 . 2 . . . . . . . . 5343 1 882 . 1 1 95 95 VAL HG22 H 1 0.24 0.05 . 2 . . . . . . . . 5343 1 883 . 1 1 95 95 VAL HG23 H 1 0.24 0.05 . 2 . . . . . . . . 5343 1 884 . 1 1 95 95 VAL C C 13 173.0 0.1 . 1 . . . . . . . . 5343 1 885 . 1 1 95 95 VAL CA C 13 61.6 0.1 . 1 . . . . . . . . 5343 1 886 . 1 1 95 95 VAL CB C 13 32.5 0.1 . 1 . . . . . . . . 5343 1 887 . 1 1 95 95 VAL CG1 C 13 21.9 0.1 . 1 . . . . . . . . 5343 1 888 . 1 1 95 95 VAL CG2 C 13 22.4 0.1 . 1 . . . . . . . . 5343 1 889 . 1 1 95 95 VAL N N 15 129.8 0.1 . 1 . . . . . . . . 5343 1 890 . 1 1 96 96 ASP H H 1 8.33 0.05 . 1 . . . . . . . . 5343 1 891 . 1 1 96 96 ASP HA H 1 4.84 0.05 . 1 . . . . . . . . 5343 1 892 . 1 1 96 96 ASP HB2 H 1 3.01 0.05 . 2 . . . . . . . . 5343 1 893 . 1 1 96 96 ASP HB3 H 1 2.35 0.05 . 2 . . . . . . . . 5343 1 894 . 1 1 96 96 ASP C C 13 177.4 0.1 . 1 . . . . . . . . 5343 1 895 . 1 1 96 96 ASP CA C 13 52.1 0.1 . 1 . . . . . . . . 5343 1 896 . 1 1 96 96 ASP CB C 13 42.3 0.1 . 1 . . . . . . . . 5343 1 897 . 1 1 96 96 ASP N N 15 125.5 0.1 . 1 . . . . . . . . 5343 1 898 . 1 1 97 97 CYS H H 1 9.21 0.05 . 1 . . . . . . . . 5343 1 899 . 1 1 97 97 CYS HA H 1 4.96 0.05 . 1 . . . . . . . . 5343 1 900 . 1 1 97 97 CYS HB2 H 1 3.85 0.05 . 2 . . . . . . . . 5343 1 901 . 1 1 97 97 CYS HB3 H 1 2.75 0.05 . 2 . . . . . . . . 5343 1 902 . 1 1 97 97 CYS C C 13 175.8 0.1 . 1 . . . . . . . . 5343 1 903 . 1 1 97 97 CYS CA C 13 55.9 0.1 . 1 . . . . . . . . 5343 1 904 . 1 1 97 97 CYS CB C 13 39.2 0.1 . 1 . . . . . . . . 5343 1 905 . 1 1 97 97 CYS N N 15 122.1 0.1 . 1 . . . . . . . . 5343 1 906 . 1 1 98 98 THR H H 1 9.24 0.05 . 1 . . . . . . . . 5343 1 907 . 1 1 98 98 THR HA H 1 4.53 0.05 . 1 . . . . . . . . 5343 1 908 . 1 1 98 98 THR HB H 1 4.30 0.05 . 1 . . . . . . . . 5343 1 909 . 1 1 98 98 THR HG21 H 1 1.25 0.05 . 1 . . . . . . . . 5343 1 910 . 1 1 98 98 THR HG22 H 1 1.25 0.05 . 1 . . . . . . . . 5343 1 911 . 1 1 98 98 THR HG23 H 1 1.25 0.05 . 1 . . . . . . . . 5343 1 912 . 1 1 98 98 THR C C 13 175.6 0.1 . 1 . . . . . . . . 5343 1 913 . 1 1 98 98 THR CA C 13 64.8 0.1 . 1 . . . . . . . . 5343 1 914 . 1 1 98 98 THR CB C 13 68.9 0.1 . 1 . . . . . . . . 5343 1 915 . 1 1 98 98 THR N N 15 114.2 0.1 . 1 . . . . . . . . 5343 1 916 . 1 1 99 99 THR H H 1 7.52 0.05 . 1 . . . . . . . . 5343 1 917 . 1 1 99 99 THR HA H 1 4.58 0.05 . 1 . . . . . . . . 5343 1 918 . 1 1 99 99 THR HB H 1 4.33 0.05 . 1 . . . . . . . . 5343 1 919 . 1 1 99 99 THR HG21 H 1 1.19 0.05 . 1 . . . . . . . . 5343 1 920 . 1 1 99 99 THR HG22 H 1 1.19 0.05 . 1 . . . . . . . . 5343 1 921 . 1 1 99 99 THR HG23 H 1 1.19 0.05 . 1 . . . . . . . . 5343 1 922 . 1 1 99 99 THR C C 13 174.0 0.1 . 1 . . . . . . . . 5343 1 923 . 1 1 99 99 THR CA C 13 62.3 0.1 . 1 . . . . . . . . 5343 1 924 . 1 1 99 99 THR CB C 13 70.2 0.1 . 1 . . . . . . . . 5343 1 925 . 1 1 99 99 THR N N 15 111.8 0.1 . 1 . . . . . . . . 5343 1 926 . 1 1 100 100 ALA H H 1 8.40 0.05 . 1 . . . . . . . . 5343 1 927 . 1 1 100 100 ALA HA H 1 4.60 0.05 . 1 . . . . . . . . 5343 1 928 . 1 1 100 100 ALA HB1 H 1 1.34 0.05 . 1 . . . . . . . . 5343 1 929 . 1 1 100 100 ALA HB2 H 1 1.34 0.05 . 1 . . . . . . . . 5343 1 930 . 1 1 100 100 ALA HB3 H 1 1.34 0.05 . 1 . . . . . . . . 5343 1 931 . 1 1 100 100 ALA C C 13 175.5 0.1 . 1 . . . . . . . . 5343 1 932 . 1 1 100 100 ALA CA C 13 51.2 0.1 . 1 . . . . . . . . 5343 1 933 . 1 1 100 100 ALA CB C 13 20.6 0.1 . 1 . . . . . . . . 5343 1 934 . 1 1 100 100 ALA N N 15 126.5 0.1 . 1 . . . . . . . . 5343 1 935 . 1 1 101 101 ALA H H 1 8.30 0.05 . 1 . . . . . . . . 5343 1 936 . 1 1 101 101 ALA HA H 1 4.75 0.05 . 1 . . . . . . . . 5343 1 937 . 1 1 101 101 ALA HB1 H 1 1.57 0.05 . 1 . . . . . . . . 5343 1 938 . 1 1 101 101 ALA HB2 H 1 1.57 0.05 . 1 . . . . . . . . 5343 1 939 . 1 1 101 101 ALA HB3 H 1 1.57 0.05 . 1 . . . . . . . . 5343 1 940 . 1 1 101 101 ALA C C 13 177.1 0.1 . 1 . . . . . . . . 5343 1 941 . 1 1 101 101 ALA CA C 13 51.5 0.1 . 1 . . . . . . . . 5343 1 942 . 1 1 101 101 ALA CB C 13 18.0 0.1 . 1 . . . . . . . . 5343 1 943 . 1 1 101 101 ALA N N 15 122.7 0.1 . 1 . . . . . . . . 5343 1 944 . 1 1 102 102 CYS H H 1 9.27 0.05 . 1 . . . . . . . . 5343 1 945 . 1 1 102 102 CYS HA H 1 5.31 0.05 . 1 . . . . . . . . 5343 1 946 . 1 1 102 102 CYS HB2 H 1 3.97 0.05 . 2 . . . . . . . . 5343 1 947 . 1 1 102 102 CYS HB3 H 1 3.27 0.05 . 2 . . . . . . . . 5343 1 948 . 1 1 102 102 CYS C C 13 173.5 0.1 . 1 . . . . . . . . 5343 1 949 . 1 1 102 102 CYS CA C 13 54.4 0.1 . 1 . . . . . . . . 5343 1 950 . 1 1 102 102 CYS CB C 13 43.3 0.1 . 1 . . . . . . . . 5343 1 951 . 1 1 102 102 CYS N N 15 121.9 0.1 . 1 . . . . . . . . 5343 1 952 . 1 1 103 103 GLN H H 1 9.41 0.05 . 1 . . . . . . . . 5343 1 953 . 1 1 103 103 GLN HA H 1 5.51 0.05 . 1 . . . . . . . . 5343 1 954 . 1 1 103 103 GLN HB2 H 1 1.95 0.05 . 2 . . . . . . . . 5343 1 955 . 1 1 103 103 GLN HB3 H 1 1.88 0.05 . 2 . . . . . . . . 5343 1 956 . 1 1 103 103 GLN HG2 H 1 2.10 0.05 . 2 . . . . . . . . 5343 1 957 . 1 1 103 103 GLN HG3 H 1 1.46 0.05 . 2 . . . . . . . . 5343 1 958 . 1 1 103 103 GLN C C 13 174.2 0.1 . 1 . . . . . . . . 5343 1 959 . 1 1 103 103 GLN CA C 13 54.2 0.1 . 1 . . . . . . . . 5343 1 960 . 1 1 103 103 GLN CB C 13 33.1 0.1 . 1 . . . . . . . . 5343 1 961 . 1 1 103 103 GLN CG C 13 33.8 0.1 . 1 . . . . . . . . 5343 1 962 . 1 1 103 103 GLN N N 15 116.7 0.1 . 1 . . . . . . . . 5343 1 963 . 1 1 104 104 VAL H H 1 8.85 0.05 . 1 . . . . . . . . 5343 1 964 . 1 1 104 104 VAL HA H 1 4.83 0.05 . 1 . . . . . . . . 5343 1 965 . 1 1 104 104 VAL HB H 1 1.69 0.05 . 1 . . . . . . . . 5343 1 966 . 1 1 104 104 VAL HG11 H 1 0.75 0.05 . 2 . . . . . . . . 5343 1 967 . 1 1 104 104 VAL HG12 H 1 0.75 0.05 . 2 . . . . . . . . 5343 1 968 . 1 1 104 104 VAL HG13 H 1 0.75 0.05 . 2 . . . . . . . . 5343 1 969 . 1 1 104 104 VAL HG21 H 1 0.66 0.05 . 2 . . . . . . . . 5343 1 970 . 1 1 104 104 VAL HG22 H 1 0.66 0.05 . 2 . . . . . . . . 5343 1 971 . 1 1 104 104 VAL HG23 H 1 0.66 0.05 . 2 . . . . . . . . 5343 1 972 . 1 1 104 104 VAL C C 13 174.0 0.1 . 1 . . . . . . . . 5343 1 973 . 1 1 104 104 VAL CA C 13 60.7 0.1 . 1 . . . . . . . . 5343 1 974 . 1 1 104 104 VAL CB C 13 34.6 0.1 . 1 . . . . . . . . 5343 1 975 . 1 1 104 104 VAL CG1 C 13 23.0 0.1 . 1 . . . . . . . . 5343 1 976 . 1 1 104 104 VAL CG2 C 13 20.8 0.1 . 1 . . . . . . . . 5343 1 977 . 1 1 104 104 VAL N N 15 120.9 0.1 . 1 . . . . . . . . 5343 1 978 . 1 1 105 105 GLY H H 1 8.23 0.05 . 1 . . . . . . . . 5343 1 979 . 1 1 105 105 GLY HA2 H 1 4.28 0.05 . 2 . . . . . . . . 5343 1 980 . 1 1 105 105 GLY HA3 H 1 3.80 0.05 . 2 . . . . . . . . 5343 1 981 . 1 1 105 105 GLY C C 13 171.0 0.1 . 1 . . . . . . . . 5343 1 982 . 1 1 105 105 GLY CA C 13 44.6 0.1 . 1 . . . . . . . . 5343 1 983 . 1 1 105 105 GLY N N 15 112.3 0.1 . 1 . . . . . . . . 5343 1 984 . 1 1 106 106 LEU H H 1 7.85 0.05 . 1 . . . . . . . . 5343 1 985 . 1 1 106 106 LEU HA H 1 5.43 0.05 . 1 . . . . . . . . 5343 1 986 . 1 1 106 106 LEU HB2 H 1 1.36 0.05 . 2 . . . . . . . . 5343 1 987 . 1 1 106 106 LEU HB3 H 1 1.11 0.05 . 2 . . . . . . . . 5343 1 988 . 1 1 106 106 LEU HG H 1 1.43 0.05 . 1 . . . . . . . . 5343 1 989 . 1 1 106 106 LEU HD11 H 1 0.52 0.05 . 2 . . . . . . . . 5343 1 990 . 1 1 106 106 LEU HD12 H 1 0.52 0.05 . 2 . . . . . . . . 5343 1 991 . 1 1 106 106 LEU HD13 H 1 0.52 0.05 . 2 . . . . . . . . 5343 1 992 . 1 1 106 106 LEU HD21 H 1 0.35 0.05 . 2 . . . . . . . . 5343 1 993 . 1 1 106 106 LEU HD22 H 1 0.35 0.05 . 2 . . . . . . . . 5343 1 994 . 1 1 106 106 LEU HD23 H 1 0.35 0.05 . 2 . . . . . . . . 5343 1 995 . 1 1 106 106 LEU C C 13 176.3 0.1 . 1 . . . . . . . . 5343 1 996 . 1 1 106 106 LEU CA C 13 54.6 0.1 . 1 . . . . . . . . 5343 1 997 . 1 1 106 106 LEU CB C 13 45.4 0.1 . 1 . . . . . . . . 5343 1 998 . 1 1 106 106 LEU CG C 13 28.9 0.1 . 1 . . . . . . . . 5343 1 999 . 1 1 106 106 LEU CD1 C 13 26.8 0.1 . 1 . . . . . . . . 5343 1 1000 . 1 1 106 106 LEU CD2 C 13 27.3 0.1 . 1 . . . . . . . . 5343 1 1001 . 1 1 106 106 LEU N N 15 117.8 0.1 . 1 . . . . . . . . 5343 1 1002 . 1 1 107 107 SER H H 1 8.67 0.05 . 1 . . . . . . . . 5343 1 1003 . 1 1 107 107 SER HA H 1 5.16 0.05 . 1 . . . . . . . . 5343 1 1004 . 1 1 107 107 SER HB2 H 1 3.67 0.05 . 2 . . . . . . . . 5343 1 1005 . 1 1 107 107 SER HB3 H 1 3.56 0.05 . 2 . . . . . . . . 5343 1 1006 . 1 1 107 107 SER C C 13 173.6 0.1 . 1 . . . . . . . . 5343 1 1007 . 1 1 107 107 SER CA C 13 57.2 0.1 . 1 . . . . . . . . 5343 1 1008 . 1 1 107 107 SER CB C 13 65.9 0.1 . 1 . . . . . . . . 5343 1 1009 . 1 1 107 107 SER N N 15 114.1 0.1 . 1 . . . . . . . . 5343 1 1010 . 1 1 108 108 ASP H H 1 9.10 0.05 . 1 . . . . . . . . 5343 1 1011 . 1 1 108 108 ASP HA H 1 4.71 0.05 . 1 . . . . . . . . 5343 1 1012 . 1 1 108 108 ASP HB2 H 1 2.89 0.05 . 2 . . . . . . . . 5343 1 1013 . 1 1 108 108 ASP HB3 H 1 2.18 0.05 . 2 . . . . . . . . 5343 1 1014 . 1 1 108 108 ASP C C 13 178.4 0.1 . 1 . . . . . . . . 5343 1 1015 . 1 1 108 108 ASP CA C 13 52.6 0.1 . 1 . . . . . . . . 5343 1 1016 . 1 1 108 108 ASP CB C 13 41.2 0.1 . 1 . . . . . . . . 5343 1 1017 . 1 1 108 108 ASP N N 15 126.1 0.1 . 1 . . . . . . . . 5343 1 1018 . 1 1 109 109 ALA H H 1 8.51 0.05 . 1 . . . . . . . . 5343 1 1019 . 1 1 109 109 ALA HA H 1 4.12 0.05 . 1 . . . . . . . . 5343 1 1020 . 1 1 109 109 ALA HB1 H 1 1.42 0.05 . 1 . . . . . . . . 5343 1 1021 . 1 1 109 109 ALA HB2 H 1 1.42 0.05 . 1 . . . . . . . . 5343 1 1022 . 1 1 109 109 ALA HB3 H 1 1.42 0.05 . 1 . . . . . . . . 5343 1 1023 . 1 1 109 109 ALA C C 13 178.3 0.1 . 1 . . . . . . . . 5343 1 1024 . 1 1 109 109 ALA CA C 13 54.8 0.1 . 1 . . . . . . . . 5343 1 1025 . 1 1 109 109 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 5343 1 1026 . 1 1 109 109 ALA N N 15 120.5 0.1 . 1 . . . . . . . . 5343 1 1027 . 1 1 110 110 ALA H H 1 7.96 0.05 . 1 . . . . . . . . 5343 1 1028 . 1 1 110 110 ALA HA H 1 4.48 0.05 . 1 . . . . . . . . 5343 1 1029 . 1 1 110 110 ALA HB1 H 1 1.43 0.05 . 1 . . . . . . . . 5343 1 1030 . 1 1 110 110 ALA HB2 H 1 1.43 0.05 . 1 . . . . . . . . 5343 1 1031 . 1 1 110 110 ALA HB3 H 1 1.43 0.05 . 1 . . . . . . . . 5343 1 1032 . 1 1 110 110 ALA C C 13 177.5 0.1 . 1 . . . . . . . . 5343 1 1033 . 1 1 110 110 ALA CA C 13 51.5 0.1 . 1 . . . . . . . . 5343 1 1034 . 1 1 110 110 ALA CB C 13 19.0 0.1 . 1 . . . . . . . . 5343 1 1035 . 1 1 110 110 ALA N N 15 119.7 0.1 . 1 . . . . . . . . 5343 1 1036 . 1 1 111 111 GLY H H 1 8.15 0.05 . 1 . . . . . . . . 5343 1 1037 . 1 1 111 111 GLY HA2 H 1 4.08 0.05 . 2 . . . . . . . . 5343 1 1038 . 1 1 111 111 GLY HA3 H 1 3.62 0.05 . 2 . . . . . . . . 5343 1 1039 . 1 1 111 111 GLY C C 13 174.5 0.1 . 1 . . . . . . . . 5343 1 1040 . 1 1 111 111 GLY CA C 13 45.4 0.1 . 1 . . . . . . . . 5343 1 1041 . 1 1 111 111 GLY N N 15 107.9 0.1 . 1 . . . . . . . . 5343 1 1042 . 1 1 112 112 ASN H H 1 8.78 0.05 . 1 . . . . . . . . 5343 1 1043 . 1 1 112 112 ASN HA H 1 5.03 0.05 . 1 . . . . . . . . 5343 1 1044 . 1 1 112 112 ASN HB2 H 1 3.12 0.05 . 2 . . . . . . . . 5343 1 1045 . 1 1 112 112 ASN HB3 H 1 2.76 0.05 . 2 . . . . . . . . 5343 1 1046 . 1 1 112 112 ASN HD21 H 1 8.18 0.05 . 2 . . . . . . . . 5343 1 1047 . 1 1 112 112 ASN HD22 H 1 6.95 0.05 . 2 . . . . . . . . 5343 1 1048 . 1 1 112 112 ASN C C 13 174.4 0.1 . 1 . . . . . . . . 5343 1 1049 . 1 1 112 112 ASN CA C 13 52.8 0.1 . 1 . . . . . . . . 5343 1 1050 . 1 1 112 112 ASN CB C 13 40.0 0.1 . 1 . . . . . . . . 5343 1 1051 . 1 1 112 112 ASN N N 15 120.5 0.1 . 1 . . . . . . . . 5343 1 1052 . 1 1 112 112 ASN ND2 N 15 116.6 0.1 . 1 . . . . . . . . 5343 1 1053 . 1 1 113 113 GLY H H 1 8.03 0.05 . 1 . . . . . . . . 5343 1 1054 . 1 1 113 113 GLY HA2 H 1 4.79 0.05 . 2 . . . . . . . . 5343 1 1055 . 1 1 113 113 GLY HA3 H 1 3.92 0.05 . 2 . . . . . . . . 5343 1 1056 . 1 1 113 113 GLY CA C 13 45.2 0.1 . 1 . . . . . . . . 5343 1 1057 . 1 1 113 113 GLY N N 15 106.3 0.1 . 1 . . . . . . . . 5343 1 1058 . 1 1 114 114 PRO C C 13 176.1 0.1 . 1 . . . . . . . . 5343 1 1059 . 1 1 114 114 PRO CA C 13 61.8 0.1 . 1 . . . . . . . . 5343 1 1060 . 1 1 114 114 PRO CB C 13 31.9 0.1 . 1 . . . . . . . . 5343 1 1061 . 1 1 115 115 GLU H H 1 8.64 0.05 . 1 . . . . . . . . 5343 1 1062 . 1 1 115 115 GLU HA H 1 4.20 0.05 . 1 . . . . . . . . 5343 1 1063 . 1 1 115 115 GLU HB2 H 1 2.15 0.05 . 2 . . . . . . . . 5343 1 1064 . 1 1 115 115 GLU HB3 H 1 2.02 0.05 . 2 . . . . . . . . 5343 1 1065 . 1 1 115 115 GLU HG2 H 1 2.54 0.05 . 1 . . . . . . . . 5343 1 1066 . 1 1 115 115 GLU HG3 H 1 2.54 0.05 . 1 . . . . . . . . 5343 1 1067 . 1 1 115 115 GLU C C 13 177.6 0.1 . 1 . . . . . . . . 5343 1 1068 . 1 1 115 115 GLU CA C 13 57.5 0.1 . 1 . . . . . . . . 5343 1 1069 . 1 1 115 115 GLU CB C 13 30.1 0.1 . 1 . . . . . . . . 5343 1 1070 . 1 1 115 115 GLU CG C 13 37.1 0.1 . 1 . . . . . . . . 5343 1 1071 . 1 1 115 115 GLU N N 15 122.0 0.1 . 1 . . . . . . . . 5343 1 1072 . 1 1 116 116 GLY H H 1 8.62 0.05 . 1 . . . . . . . . 5343 1 1073 . 1 1 116 116 GLY HA2 H 1 4.11 0.05 . 2 . . . . . . . . 5343 1 1074 . 1 1 116 116 GLY HA3 H 1 3.49 0.05 . 2 . . . . . . . . 5343 1 1075 . 1 1 116 116 GLY C C 13 172.9 0.1 . 1 . . . . . . . . 5343 1 1076 . 1 1 116 116 GLY CA C 13 44.9 0.1 . 1 . . . . . . . . 5343 1 1077 . 1 1 116 116 GLY N N 15 110.2 0.1 . 1 . . . . . . . . 5343 1 1078 . 1 1 117 117 VAL H H 1 8.75 0.05 . 1 . . . . . . . . 5343 1 1079 . 1 1 117 117 VAL HA H 1 4.19 0.05 . 1 . . . . . . . . 5343 1 1080 . 1 1 117 117 VAL HB H 1 1.92 0.05 . 1 . . . . . . . . 5343 1 1081 . 1 1 117 117 VAL HG11 H 1 1.05 0.05 . 2 . . . . . . . . 5343 1 1082 . 1 1 117 117 VAL HG12 H 1 1.05 0.05 . 2 . . . . . . . . 5343 1 1083 . 1 1 117 117 VAL HG13 H 1 1.05 0.05 . 2 . . . . . . . . 5343 1 1084 . 1 1 117 117 VAL HG21 H 1 0.90 0.05 . 2 . . . . . . . . 5343 1 1085 . 1 1 117 117 VAL HG22 H 1 0.90 0.05 . 2 . . . . . . . . 5343 1 1086 . 1 1 117 117 VAL HG23 H 1 0.90 0.05 . 2 . . . . . . . . 5343 1 1087 . 1 1 117 117 VAL C C 13 175.4 0.1 . 1 . . . . . . . . 5343 1 1088 . 1 1 117 117 VAL CA C 13 61.6 0.1 . 1 . . . . . . . . 5343 1 1089 . 1 1 117 117 VAL CB C 13 34.0 0.1 . 1 . . . . . . . . 5343 1 1090 . 1 1 117 117 VAL CG1 C 13 21.9 0.1 . 1 . . . . . . . . 5343 1 1091 . 1 1 117 117 VAL CG2 C 13 21.9 0.1 . 1 . . . . . . . . 5343 1 1092 . 1 1 117 117 VAL N N 15 122.7 0.1 . 1 . . . . . . . . 5343 1 1093 . 1 1 118 118 ALA H H 1 8.52 0.05 . 1 . . . . . . . . 5343 1 1094 . 1 1 118 118 ALA HA H 1 4.50 0.05 . 1 . . . . . . . . 5343 1 1095 . 1 1 118 118 ALA HB1 H 1 1.53 0.05 . 1 . . . . . . . . 5343 1 1096 . 1 1 118 118 ALA HB2 H 1 1.53 0.05 . 1 . . . . . . . . 5343 1 1097 . 1 1 118 118 ALA HB3 H 1 1.53 0.05 . 1 . . . . . . . . 5343 1 1098 . 1 1 118 118 ALA C C 13 177.4 0.1 . 1 . . . . . . . . 5343 1 1099 . 1 1 118 118 ALA CA C 13 53.4 0.1 . 1 . . . . . . . . 5343 1 1100 . 1 1 118 118 ALA CB C 13 19.2 0.1 . 1 . . . . . . . . 5343 1 1101 . 1 1 118 118 ALA N N 15 130.4 0.1 . 1 . . . . . . . . 5343 1 1102 . 1 1 119 119 ILE H H 1 7.78 0.05 . 1 . . . . . . . . 5343 1 1103 . 1 1 119 119 ILE HA H 1 5.46 0.05 . 1 . . . . . . . . 5343 1 1104 . 1 1 119 119 ILE HB H 1 1.63 0.05 . 1 . . . . . . . . 5343 1 1105 . 1 1 119 119 ILE HG12 H 1 1.44 0.05 . 2 . . . . . . . . 5343 1 1106 . 1 1 119 119 ILE HG13 H 1 0.77 0.05 . 2 . . . . . . . . 5343 1 1107 . 1 1 119 119 ILE HG21 H 1 0.84 0.05 . 1 . . . . . . . . 5343 1 1108 . 1 1 119 119 ILE HG22 H 1 0.84 0.05 . 1 . . . . . . . . 5343 1 1109 . 1 1 119 119 ILE HG23 H 1 0.84 0.05 . 1 . . . . . . . . 5343 1 1110 . 1 1 119 119 ILE HD11 H 1 0.77 0.05 . 1 . . . . . . . . 5343 1 1111 . 1 1 119 119 ILE HD12 H 1 0.77 0.05 . 1 . . . . . . . . 5343 1 1112 . 1 1 119 119 ILE HD13 H 1 0.77 0.05 . 1 . . . . . . . . 5343 1 1113 . 1 1 119 119 ILE C C 13 175.2 0.1 . 1 . . . . . . . . 5343 1 1114 . 1 1 119 119 ILE CA C 13 58.7 0.1 . 1 . . . . . . . . 5343 1 1115 . 1 1 119 119 ILE CB C 13 41.6 0.1 . 1 . . . . . . . . 5343 1 1116 . 1 1 119 119 ILE CG1 C 13 26.551 0.1 . 1 . . . . . . . . 5343 1 1117 . 1 1 119 119 ILE CG2 C 13 19.051 0.1 . 1 . . . . . . . . 5343 1 1118 . 1 1 119 119 ILE CD1 C 13 14.8 0.1 . 1 . . . . . . . . 5343 1 1119 . 1 1 119 119 ILE N N 15 112.4 0.1 . 1 . . . . . . . . 5343 1 1120 . 1 1 120 120 SER H H 1 8.04 0.05 . 1 . . . . . . . . 5343 1 1121 . 1 1 120 120 SER HA H 1 5.09 0.05 . 1 . . . . . . . . 5343 1 1122 . 1 1 120 120 SER HB2 H 1 3.92 0.05 . 1 . . . . . . . . 5343 1 1123 . 1 1 120 120 SER HB3 H 1 3.92 0.05 . 1 . . . . . . . . 5343 1 1124 . 1 1 120 120 SER C C 13 172.5 0.1 . 1 . . . . . . . . 5343 1 1125 . 1 1 120 120 SER CA C 13 57.0 0.1 . 1 . . . . . . . . 5343 1 1126 . 1 1 120 120 SER CB C 13 65.9 0.1 . 1 . . . . . . . . 5343 1 1127 . 1 1 120 120 SER N N 15 113.9 0.1 . 1 . . . . . . . . 5343 1 1128 . 1 1 121 121 PHE H H 1 9.05 0.05 . 1 . . . . . . . . 5343 1 1129 . 1 1 121 121 PHE HA H 1 4.71 0.05 . 1 . . . . . . . . 5343 1 1130 . 1 1 121 121 PHE HB2 H 1 3.21 0.05 . 2 . . . . . . . . 5343 1 1131 . 1 1 121 121 PHE HB3 H 1 2.61 0.05 . 2 . . . . . . . . 5343 1 1132 . 1 1 121 121 PHE HD1 H 1 6.95 0.05 . 1 . . . . . . . . 5343 1 1133 . 1 1 121 121 PHE HD2 H 1 6.95 0.05 . 1 . . . . . . . . 5343 1 1134 . 1 1 121 121 PHE C C 13 175.8 0.1 . 1 . . . . . . . . 5343 1 1135 . 1 1 121 121 PHE CA C 13 57.1 0.1 . 1 . . . . . . . . 5343 1 1136 . 1 1 121 121 PHE CB C 13 41.5 0.1 . 1 . . . . . . . . 5343 1 1137 . 1 1 121 121 PHE N N 15 121.4 0.1 . 1 . . . . . . . . 5343 1 1138 . 1 1 122 122 ASN H H 1 8.40 0.05 . 1 . . . . . . . . 5343 1 1139 . 1 1 122 122 ASN HA H 1 4.53 0.05 . 1 . . . . . . . . 5343 1 1140 . 1 1 122 122 ASN HB2 H 1 2.71 0.05 . 1 . . . . . . . . 5343 1 1141 . 1 1 122 122 ASN HB3 H 1 2.71 0.05 . 1 . . . . . . . . 5343 1 1142 . 1 1 122 122 ASN HD21 H 1 7.34 0.05 . 2 . . . . . . . . 5343 1 1143 . 1 1 122 122 ASN HD22 H 1 6.70 0.05 . 2 . . . . . . . . 5343 1 1144 . 1 1 122 122 ASN CA C 13 55.0 0.1 . 1 . . . . . . . . 5343 1 1145 . 1 1 122 122 ASN CB C 13 39.8 0.1 . 1 . . . . . . . . 5343 1 1146 . 1 1 122 122 ASN N N 15 124.4 0.1 . 1 . . . . . . . . 5343 1 1147 . 1 1 122 122 ASN ND2 N 15 112.1 0.1 . 1 . . . . . . . . 5343 1 stop_ save_