data_6888 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6888 _Entry.Title ; 1H, 15N Assignment of Neocarzinostatin Apo-Protein complexed with Flavone ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-11-07 _Entry.Accession_date 2005-11-07 _Entry.Last_release_date 2007-02-06 _Entry.Original_release_date 2007-02-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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. . 6888 2 Rhys Stoneman . . . 6888 3 Stephen Caddick . . . 6888 4 Derek Woolfson . N. . 6888 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6888 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 117 6888 '1H chemical shifts' 621 6888 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 . . 2007-02-06 2005-11-07 original author . 6888 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2G0K 'BMRB Entry Tracking System' 6888 PDB 2G0L 'BMRB Entry Tracking System' 6888 . 5343 'Neocarzinostatin Apo-Protein' 6888 . 5344 'Apo-Protein Bound to a Synthetic Chromophore' 6888 . 6889 Apo-Protein 6888 stop_ save_ ############### # Citations # ############### save_Primary_publication _Citation.Sf_category citations _Citation.Sf_framecode Primary_publication _Citation.Entry_ID 6888 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16568976 _Citation.Full_citation . _Citation.Title 'Synthetic ligands for apo-neocarzinostatin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 128 _Citation.Journal_issue 13 _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 4204 _Citation.Page_last 4205 _Citation.Year 2006 _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 Stephen Caddick . . . 6888 1 2 Frederick Muskett . W. . 6888 1 3 Rhys Stoneman . . . 6888 1 4 Derek Woolfson . N. . 6888 1 stop_ save_ save_reference_citation _Citation.Sf_category citations _Citation.Sf_framecode reference_citation _Citation.Entry_ID 6888 _Citation.ID 2 _Citation.Class 'reference 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. . 6888 2 2 Frederick Muskett . W. . 6888 2 3 M. Finucane . D. . 6888 2 4 Stephen Caddick . . . 6888 2 5 Derek Woolfson . N. . 6888 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6888 _Assembly.ID 1 _Assembly.Name 'Neocarzinostatin apo-protein with Flavone' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _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 'protein-ligand system' 6888 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 . . yes native no no . . . 6888 1 2 Flavone 2 $entity_FLVN . . no native no no . . . 6888 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 . . . . . . . . . . 6888 1 2 disulfide single . 1 . 1 CYS 97 97 SG . 1 . 1 CYS 102 102 SG . . . . . . . . . . 6888 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' 6888 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neocarzinostatin_apo-protein _Entity.Sf_category entity _Entity.Sf_framecode Neocarzinostatin_apo-protein _Entity.Entry_ID 6888 _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . . . . 6888 1 2 no BMRB 5343 . Neocarzinostatin_apo-protein . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 6888 1 3 no BMRB 5344 . apoNCS . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 6888 1 4 no BMRB 5969 . NCS . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 6888 1 5 no BMRB 695 . neocarzinostatin . . . . . 92.62 113 99.12 100.00 3.54e-71 . . . . 6888 1 6 no PDB 1J5H . "Solution Structure Of Apo-Neocarzinostatin" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 6888 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 . . . . 6888 1 8 no PDB 1NCO . "Structure Of The Antitumor Protein-Chromophore Complex Neocarzinostatin" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 6888 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 . . . . 6888 1 10 no PDB 1O5P . "Solution Structure Of Holo-Neocarzinostatin" . . . . . 92.62 113 100.00 100.00 6.05e-72 . . . . 6888 1 11 no PDB 2G0K . "Solution Structure Of Neocarzinostatin Apo-Protein" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 6888 1 12 no PDB 2G0L . "Solution Structure Of Neocarzinostatin Apo-Protein With Bound Flavone" . . . . . 100.00 122 100.00 100.00 2.48e-80 . . . . 6888 1 13 no DBJ BAA01764 . "neocarzinostatin preapoprotein [Streptomyces carzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 6888 1 14 no DBJ BAB83894 . "neocarzinostatin apoprotein [synthetic construct]" . . . . . 92.62 150 100.00 100.00 8.69e-72 . . . . 6888 1 15 no GB AAB28103 . "neocarzinostatin apoprotein [Streptomyces carzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 6888 1 16 no GB AAM77994 . "neocarzinostatin apoprotein [Streptomyces carzinostaticus subsp. neocarzinostaticus]" . . . . . 92.62 147 100.00 100.00 2.43e-72 . . . . 6888 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 . . . . 6888 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 . . . . 6888 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 . 6888 1 2 -8 HIS . 6888 1 3 -7 HIS . 6888 1 4 -6 HIS . 6888 1 5 -5 HIS . 6888 1 6 -4 HIS . 6888 1 7 -3 LEU . 6888 1 8 -2 GLN . 6888 1 9 -1 GLY . 6888 1 10 1 ALA . 6888 1 11 2 ALA . 6888 1 12 3 PRO . 6888 1 13 4 THR . 6888 1 14 5 ALA . 6888 1 15 6 THR . 6888 1 16 7 VAL . 6888 1 17 8 THR . 6888 1 18 9 PRO . 6888 1 19 10 SER . 6888 1 20 11 SER . 6888 1 21 12 GLY . 6888 1 22 13 LEU . 6888 1 23 14 SER . 6888 1 24 15 ASP . 6888 1 25 16 GLY . 6888 1 26 17 THR . 6888 1 27 18 VAL . 6888 1 28 19 VAL . 6888 1 29 20 LYS . 6888 1 30 21 VAL . 6888 1 31 22 ALA . 6888 1 32 23 GLY . 6888 1 33 24 ALA . 6888 1 34 25 GLY . 6888 1 35 26 LEU . 6888 1 36 27 GLN . 6888 1 37 28 ALA . 6888 1 38 29 GLY . 6888 1 39 30 THR . 6888 1 40 31 ALA . 6888 1 41 32 TYR . 6888 1 42 33 ASP . 6888 1 43 34 VAL . 6888 1 44 35 GLY . 6888 1 45 36 GLN . 6888 1 46 37 CYS . 6888 1 47 38 ALA . 6888 1 48 39 TRP . 6888 1 49 40 VAL . 6888 1 50 41 ASP . 6888 1 51 42 THR . 6888 1 52 43 GLY . 6888 1 53 44 VAL . 6888 1 54 45 LEU . 6888 1 55 46 ALA . 6888 1 56 47 CYS . 6888 1 57 48 ASN . 6888 1 58 49 PRO . 6888 1 59 50 ALA . 6888 1 60 51 ASP . 6888 1 61 52 PHE . 6888 1 62 53 SER . 6888 1 63 54 SER . 6888 1 64 55 VAL . 6888 1 65 56 THR . 6888 1 66 57 ALA . 6888 1 67 58 ASP . 6888 1 68 59 ALA . 6888 1 69 60 ASN . 6888 1 70 61 GLY . 6888 1 71 62 SER . 6888 1 72 63 ALA . 6888 1 73 64 SER . 6888 1 74 65 THR . 6888 1 75 66 SER . 6888 1 76 67 LEU . 6888 1 77 68 THR . 6888 1 78 69 VAL . 6888 1 79 70 ARG . 6888 1 80 71 ARG . 6888 1 81 72 SER . 6888 1 82 73 PHE . 6888 1 83 74 GLU . 6888 1 84 75 GLY . 6888 1 85 76 PHE . 6888 1 86 77 LEU . 6888 1 87 78 PHE . 6888 1 88 79 ASP . 6888 1 89 80 GLY . 6888 1 90 81 THR . 6888 1 91 82 ARG . 6888 1 92 83 TRP . 6888 1 93 84 GLY . 6888 1 94 85 THR . 6888 1 95 86 VAL . 6888 1 96 87 ASP . 6888 1 97 88 CYS . 6888 1 98 89 THR . 6888 1 99 90 THR . 6888 1 100 91 ALA . 6888 1 101 92 ALA . 6888 1 102 93 CYS . 6888 1 103 94 GLN . 6888 1 104 95 VAL . 6888 1 105 96 GLY . 6888 1 106 97 LEU . 6888 1 107 98 SER . 6888 1 108 99 ASP . 6888 1 109 100 ALA . 6888 1 110 101 ALA . 6888 1 111 102 GLY . 6888 1 112 103 ASN . 6888 1 113 104 GLY . 6888 1 114 105 PRO . 6888 1 115 106 GLU . 6888 1 116 107 GLY . 6888 1 117 108 VAL . 6888 1 118 109 ALA . 6888 1 119 110 ILE . 6888 1 120 111 SER . 6888 1 121 112 PHE . 6888 1 122 113 ASN . 6888 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 6888 1 . HIS 2 2 6888 1 . HIS 3 3 6888 1 . HIS 4 4 6888 1 . HIS 5 5 6888 1 . HIS 6 6 6888 1 . LEU 7 7 6888 1 . GLN 8 8 6888 1 . GLY 9 9 6888 1 . ALA 10 10 6888 1 . ALA 11 11 6888 1 . PRO 12 12 6888 1 . THR 13 13 6888 1 . ALA 14 14 6888 1 . THR 15 15 6888 1 . VAL 16 16 6888 1 . THR 17 17 6888 1 . PRO 18 18 6888 1 . SER 19 19 6888 1 . SER 20 20 6888 1 . GLY 21 21 6888 1 . LEU 22 22 6888 1 . SER 23 23 6888 1 . ASP 24 24 6888 1 . GLY 25 25 6888 1 . THR 26 26 6888 1 . VAL 27 27 6888 1 . VAL 28 28 6888 1 . LYS 29 29 6888 1 . VAL 30 30 6888 1 . ALA 31 31 6888 1 . GLY 32 32 6888 1 . ALA 33 33 6888 1 . GLY 34 34 6888 1 . LEU 35 35 6888 1 . GLN 36 36 6888 1 . ALA 37 37 6888 1 . GLY 38 38 6888 1 . THR 39 39 6888 1 . ALA 40 40 6888 1 . TYR 41 41 6888 1 . ASP 42 42 6888 1 . VAL 43 43 6888 1 . GLY 44 44 6888 1 . GLN 45 45 6888 1 . CYS 46 46 6888 1 . ALA 47 47 6888 1 . TRP 48 48 6888 1 . VAL 49 49 6888 1 . ASP 50 50 6888 1 . THR 51 51 6888 1 . GLY 52 52 6888 1 . VAL 53 53 6888 1 . LEU 54 54 6888 1 . ALA 55 55 6888 1 . CYS 56 56 6888 1 . ASN 57 57 6888 1 . PRO 58 58 6888 1 . ALA 59 59 6888 1 . ASP 60 60 6888 1 . PHE 61 61 6888 1 . SER 62 62 6888 1 . SER 63 63 6888 1 . VAL 64 64 6888 1 . THR 65 65 6888 1 . ALA 66 66 6888 1 . ASP 67 67 6888 1 . ALA 68 68 6888 1 . ASN 69 69 6888 1 . GLY 70 70 6888 1 . SER 71 71 6888 1 . ALA 72 72 6888 1 . SER 73 73 6888 1 . THR 74 74 6888 1 . SER 75 75 6888 1 . LEU 76 76 6888 1 . THR 77 77 6888 1 . VAL 78 78 6888 1 . ARG 79 79 6888 1 . ARG 80 80 6888 1 . SER 81 81 6888 1 . PHE 82 82 6888 1 . GLU 83 83 6888 1 . GLY 84 84 6888 1 . PHE 85 85 6888 1 . LEU 86 86 6888 1 . PHE 87 87 6888 1 . ASP 88 88 6888 1 . GLY 89 89 6888 1 . THR 90 90 6888 1 . ARG 91 91 6888 1 . TRP 92 92 6888 1 . GLY 93 93 6888 1 . THR 94 94 6888 1 . VAL 95 95 6888 1 . ASP 96 96 6888 1 . CYS 97 97 6888 1 . THR 98 98 6888 1 . THR 99 99 6888 1 . ALA 100 100 6888 1 . ALA 101 101 6888 1 . CYS 102 102 6888 1 . GLN 103 103 6888 1 . VAL 104 104 6888 1 . GLY 105 105 6888 1 . LEU 106 106 6888 1 . SER 107 107 6888 1 . ASP 108 108 6888 1 . ALA 109 109 6888 1 . ALA 110 110 6888 1 . GLY 111 111 6888 1 . ASN 112 112 6888 1 . GLY 113 113 6888 1 . PRO 114 114 6888 1 . GLU 115 115 6888 1 . GLY 116 116 6888 1 . VAL 117 117 6888 1 . ALA 118 118 6888 1 . ILE 119 119 6888 1 . SER 120 120 6888 1 . PHE 121 121 6888 1 . ASN 122 122 6888 1 stop_ save_ save_entity_FLVN _Entity.Sf_category entity _Entity.Sf_framecode entity_FLVN _Entity.Entry_ID 6888 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Flavone _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 FLN _Entity.Nonpolymer_comp_label $chem_comp_FLN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Flavone common 6888 2 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 . FLVN . 6888 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6888 _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 no 'Streptomyces carzinostaticus' 'Streptomyces carzinostaticus' . . Eubacteria 'Not applicable' Streptomyces carzinostaticus . . . . . . . . . . . . . . . . . . . . . 6888 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 6888 _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 HB2151 plasmid pCANTABB' . . 6888 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FLN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FLN _Chem_comp.Entry_ID 6888 _Chem_comp.ID FLN _Chem_comp.Provenance . _Chem_comp.Name 2-PHENYL-4H-CHROMEN-4-ONE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FLN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2006-02-15 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FLN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms FLAVONE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H10 O2' _Chem_comp.Formula_weight 222.239 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2G0L _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 13:57:27 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1ccc(cc1)C2=CC(=O)c3ccccc3O2 SMILES 'OpenEye OEToolkits' 1.5.0 6888 FLN c1ccc(cc1)C2=CC(=O)c3ccccc3O2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6888 FLN InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H InChI InChI 1.03 6888 FLN O=C1c3c(OC(=C1)c2ccccc2)cccc3 SMILES ACDLabs 10.04 6888 FLN O=C1C=C(Oc2ccccc12)c3ccccc3 SMILES CACTVS 3.341 6888 FLN O=C1C=C(Oc2ccccc12)c3ccccc3 SMILES_CANONICAL CACTVS 3.341 6888 FLN VHBFFQKBGNRLFZ-UHFFFAOYSA-N InChIKey InChI 1.03 6888 FLN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-phenyl-4H-chromen-4-one 'SYSTEMATIC NAME' ACDLabs 10.04 6888 FLN 2-phenylchromen-4-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6888 FLN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 . O1 . . O . . N 0 . . . . yes no . . . . 3.839 . 5.836 . 4.638 . -0.212 0.901 0.111 1 . 6888 FLN C8A . C8A . . C . . N 0 . . . . yes no . . . . 4.544 . 6.981 . 4.304 . -1.558 0.803 0.104 2 . 6888 FLN C4A . C4A . . C . . N 0 . . . . yes no . . . . 4.914 . 7.266 . 2.980 . -2.165 -0.453 -0.055 3 . 6888 FLN C4 . C4 . . C . . N 0 . . . . yes no . . . . 4.540 . 6.296 . 1.907 . -1.299 -1.640 -0.198 4 . 6888 FLN C3 . C3 . . C . . N 0 . . . . yes no . . . . 3.800 . 5.110 . 2.334 . 0.100 -1.430 -0.177 5 . 6888 FLN C2 . C2 . . C . . N 0 . . . . yes no . . . . 3.484 . 4.921 . 3.648 . 0.586 -0.169 -0.023 6 . 6888 FLN C1' . C1' . . C . . N 0 . . . . yes no . . . . 2.743 . 3.813 . 4.346 . 2.049 0.030 -0.004 7 . 6888 FLN C2' . C2' . . C . . N 0 . . . . yes no . . . . 1.374 . 3.922 . 4.598 . 2.616 1.132 -0.648 8 . 6888 FLN C3' . C3' . . C . . N 0 . . . . yes no . . . . 0.702 . 2.883 . 5.251 . 3.983 1.312 -0.625 9 . 6888 FLN C4' . C4' . . C . . N 0 . . . . yes no . . . . 1.346 . 1.710 . 5.677 . 4.793 0.403 0.034 10 . 6888 FLN C5' . C5' . . C . . N 0 . . . . yes no . . . . 2.718 . 1.645 . 5.402 . 4.238 -0.691 0.674 11 . 6888 FLN C6' . C6' . . C . . N 0 . . . . yes no . . . . 3.412 . 2.663 . 4.755 . 2.872 -0.880 0.664 12 . 6888 FLN O4 . O4 . . O . . N 0 . . . . no no . . . . 4.846 . 6.498 . 0.724 . -1.771 -2.756 -0.333 13 . 6888 FLN C5 . C5 . . C . . N 0 . . . . yes no . . . . 5.635 . 8.456 . 2.709 . -3.555 -0.564 -0.057 14 . 6888 FLN C6 . C6 . . C . . N 0 . . . . yes no . . . . 5.961 . 9.330 . 3.762 . -4.328 0.567 0.086 15 . 6888 FLN C7 . C7 . . C . . N 0 . . . . yes no . . . . 5.569 . 9.009 . 5.080 . -3.729 1.810 0.236 16 . 6888 FLN C8 . C8 . . C . . N 0 . . . . yes no . . . . 4.862 . 7.840 . 5.354 . -2.356 1.932 0.246 17 . 6888 FLN H3 . H3 . . H . . N 0 . . . . no no . . . . 3.500 . 4.375 . 1.602 . 0.777 -2.265 -0.282 18 . 6888 FLN H2' . H2' . . H . . N 0 . . . . no no . . . . 0.835 . 4.806 . 4.290 . 1.985 1.841 -1.163 19 . 6888 FLN H3' . H3' . . H . . N 0 . . . . no no . . . . -0.357 . 2.988 . 5.435 . 4.423 2.163 -1.123 20 . 6888 FLN H4' . H4' . . H . . N 0 . . . . no no . . . . 0.820 . 0.913 . 6.182 . 5.863 0.549 0.049 21 . 6888 FLN H5' . H5' . . H . . N 0 . . . . no no . . . . 3.263 . 0.764 . 5.706 . 4.876 -1.396 1.186 22 . 6888 FLN H6' . H6' . . H . . N 0 . . . . no no . . . . 4.471 . 2.561 . 4.570 . 2.440 -1.735 1.164 23 . 6888 FLN H5 . H5 . . H . . N 0 . . . . no no . . . . 5.933 . 8.691 . 1.698 . -4.022 -1.531 -0.174 24 . 6888 FLN H6 . H6 . . H . . N 0 . . . . no no . . . . 6.507 . 10.240 . 3.564 . -5.405 0.487 0.080 25 . 6888 FLN H7 . H7 . . H . . N 0 . . . . no no . . . . 5.821 . 9.680 . 5.888 . -4.344 2.690 0.348 26 . 6888 FLN H8 . H8 . . H . . N 0 . . . . no no . . . . 4.565 . 7.603 . 6.365 . -1.900 2.904 0.365 27 . 6888 FLN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 C8A yes N 1 . 6888 FLN 2 . SING O1 C2 yes N 2 . 6888 FLN 3 . SING C8A C4A yes N 3 . 6888 FLN 4 . DOUB C8A C8 yes N 4 . 6888 FLN 5 . SING C4A C4 yes N 5 . 6888 FLN 6 . DOUB C4A C5 yes N 6 . 6888 FLN 7 . SING C4 C3 yes N 7 . 6888 FLN 8 . DOUB C4 O4 no N 8 . 6888 FLN 9 . DOUB C3 C2 yes N 9 . 6888 FLN 10 . SING C3 H3 no N 10 . 6888 FLN 11 . SING C2 C1' yes N 11 . 6888 FLN 12 . DOUB C1' C2' yes N 12 . 6888 FLN 13 . SING C1' C6' yes N 13 . 6888 FLN 14 . SING C2' C3' yes N 14 . 6888 FLN 15 . SING C2' H2' no N 15 . 6888 FLN 16 . DOUB C3' C4' yes N 16 . 6888 FLN 17 . SING C3' H3' no N 17 . 6888 FLN 18 . SING C4' C5' yes N 18 . 6888 FLN 19 . SING C4' H4' no N 19 . 6888 FLN 20 . DOUB C5' C6' yes N 20 . 6888 FLN 21 . SING C5' H5' no N 21 . 6888 FLN 22 . SING C6' H6' no N 22 . 6888 FLN 23 . SING C5 C6 yes N 23 . 6888 FLN 24 . SING C5 H5 no N 24 . 6888 FLN 25 . DOUB C6 C7 yes N 25 . 6888 FLN 26 . SING C6 H6 no N 26 . 6888 FLN 27 . SING C7 C8 yes N 27 . 6888 FLN 28 . SING C7 H7 no N 28 . 6888 FLN 29 . SING C8 H8 no N 29 . 6888 FLN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6888 _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 . . . . 6888 1 2 Flavone . . . 2 $entity_FLVN . . 1 . . mM . . . . 6888 1 3 'phosphate buffer' . . . . . . . 25 . . mM . . . . 6888 1 4 'sodium azide' . . . . . . . 0.005 . . '% w/w' . . . . 6888 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 6888 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 1 mM 6888 1 pH 5.0 0.1 pH 6888 1 temperature 308 0.5 K 6888 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6888 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6888 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6888 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6888 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 6888 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 6888 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 6888 _Software.ID 4 _Software.Name HADDOCK _Software.Version 1.2 _Software.Details . 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 6888 _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 6888 _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_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6888 _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 no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6888 1 2 1H1H15N_TOCSYHSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6888 1 3 1H1H15N_NOESYHSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6888 1 4 1H1H_TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6888 1 5 1H1H_NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6888 1 6 1H1H15N_HNHA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6888 1 7 1H1H15N_HNHB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6888 1 stop_ 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 6888 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6888 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6888 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6888 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 6888 _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 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 1H15N_HSQC 1 $sample_1 isotropic 6888 1 2 1H1H15N_TOCSYHSQC 1 $sample_1 isotropic 6888 1 3 1H1H15N_NOESYHSQC 1 $sample_1 isotropic 6888 1 4 1H1H_TOCSY 1 $sample_1 isotropic 6888 1 5 1H1H_NOESY 1 $sample_1 isotropic 6888 1 6 1H1H15N_HNHA 1 $sample_1 isotropic 6888 1 7 1H1H15N_HNHB 1 $sample_1 isotropic 6888 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 . . 6888 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 8.037 0.050 . 1 . . . . 1 ALA H . 6888 1 2 . 1 1 10 10 ALA HA H 1 4.331 0.050 . 1 . . . . 1 ALA HA . 6888 1 3 . 1 1 10 10 ALA HB1 H 1 1.343 0.050 . 1 . . . . 1 ALA QB . 6888 1 4 . 1 1 10 10 ALA HB2 H 1 1.343 0.050 . 1 . . . . 1 ALA QB . 6888 1 5 . 1 1 10 10 ALA HB3 H 1 1.343 0.050 . 1 . . . . 1 ALA QB . 6888 1 6 . 1 1 10 10 ALA N N 15 123.696 0.100 . 1 . . . . 1 ALA N . 6888 1 7 . 1 1 11 11 ALA H H 1 8.194 0.050 . 1 . . . . 2 ALA H . 6888 1 8 . 1 1 11 11 ALA HA H 1 4.656 0.050 . 1 . . . . 2 ALA HA . 6888 1 9 . 1 1 11 11 ALA HB1 H 1 1.334 0.050 . 1 . . . . 2 ALA QB . 6888 1 10 . 1 1 11 11 ALA HB2 H 1 1.334 0.050 . 1 . . . . 2 ALA QB . 6888 1 11 . 1 1 11 11 ALA HB3 H 1 1.334 0.050 . 1 . . . . 2 ALA QB . 6888 1 12 . 1 1 11 11 ALA N N 15 124.531 0.100 . 1 . . . . 2 ALA N . 6888 1 13 . 1 1 12 12 PRO HB2 H 1 2.107 0.006 . 2 . . . . 3 PRO HB2 . 6888 1 14 . 1 1 12 12 PRO HB3 H 1 1.906 0.050 . 2 . . . . 3 PRO HB3 . 6888 1 15 . 1 1 12 12 PRO HG2 H 1 1.920 0.014 . 2 . . . . 3 PRO HG2 . 6888 1 16 . 1 1 12 12 PRO HG3 H 1 1.508 0.050 . 2 . . . . 3 PRO HG3 . 6888 1 17 . 1 1 12 12 PRO HD2 H 1 3.809 0.050 . 2 . . . . 3 PRO HD2 . 6888 1 18 . 1 1 12 12 PRO HD3 H 1 3.136 0.050 . 2 . . . . 3 PRO HD3 . 6888 1 19 . 1 1 13 13 THR H H 1 8.764 0.050 . 1 . . . . 4 THR H . 6888 1 20 . 1 1 13 13 THR HA H 1 4.653 0.015 . 1 . . . . 4 THR HA . 6888 1 21 . 1 1 13 13 THR HB H 1 4.049 0.007 . 1 . . . . 4 THR HB . 6888 1 22 . 1 1 13 13 THR HG21 H 1 1.131 0.050 . 1 . . . . 4 THR QG2 . 6888 1 23 . 1 1 13 13 THR HG22 H 1 1.131 0.050 . 1 . . . . 4 THR QG2 . 6888 1 24 . 1 1 13 13 THR HG23 H 1 1.131 0.050 . 1 . . . . 4 THR QG2 . 6888 1 25 . 1 1 13 13 THR N N 15 114.315 0.100 . 1 . . . . 4 THR N . 6888 1 26 . 1 1 14 14 ALA H H 1 8.340 0.001 . 1 . . . . 5 ALA H . 6888 1 27 . 1 1 14 14 ALA HA H 1 5.495 0.011 . 1 . . . . 5 ALA HA . 6888 1 28 . 1 1 14 14 ALA HB1 H 1 1.148 0.050 . 1 . . . . 5 ALA QB . 6888 1 29 . 1 1 14 14 ALA HB2 H 1 1.148 0.050 . 1 . . . . 5 ALA QB . 6888 1 30 . 1 1 14 14 ALA HB3 H 1 1.148 0.050 . 1 . . . . 5 ALA QB . 6888 1 31 . 1 1 14 14 ALA N N 15 123.310 0.100 . 1 . . . . 5 ALA N . 6888 1 32 . 1 1 15 15 THR H H 1 8.885 0.001 . 1 . . . . 6 THR H . 6888 1 33 . 1 1 15 15 THR HA H 1 4.583 0.007 . 1 . . . . 6 THR HA . 6888 1 34 . 1 1 15 15 THR HB H 1 4.028 0.007 . 1 . . . . 6 THR HB . 6888 1 35 . 1 1 15 15 THR HG21 H 1 1.149 0.050 . 1 . . . . 6 THR QG2 . 6888 1 36 . 1 1 15 15 THR HG22 H 1 1.149 0.050 . 1 . . . . 6 THR QG2 . 6888 1 37 . 1 1 15 15 THR HG23 H 1 1.149 0.050 . 1 . . . . 6 THR QG2 . 6888 1 38 . 1 1 15 15 THR N N 15 111.648 0.100 . 1 . . . . 6 THR N . 6888 1 39 . 1 1 16 16 VAL H H 1 8.464 0.002 . 1 . . . . 7 VAL H . 6888 1 40 . 1 1 16 16 VAL HA H 1 4.804 0.050 . 1 . . . . 7 VAL HA . 6888 1 41 . 1 1 16 16 VAL HB H 1 1.694 0.050 . 1 . . . . 7 VAL HB . 6888 1 42 . 1 1 16 16 VAL HG11 H 1 0.747 0.012 . 2 . . . . 7 VAL QG1 . 6888 1 43 . 1 1 16 16 VAL HG12 H 1 0.747 0.012 . 2 . . . . 7 VAL QG1 . 6888 1 44 . 1 1 16 16 VAL HG13 H 1 0.747 0.012 . 2 . . . . 7 VAL QG1 . 6888 1 45 . 1 1 16 16 VAL HG21 H 1 0.747 0.012 . 2 . . . . 7 VAL QG2 . 6888 1 46 . 1 1 16 16 VAL HG22 H 1 0.747 0.012 . 2 . . . . 7 VAL QG2 . 6888 1 47 . 1 1 16 16 VAL HG23 H 1 0.747 0.012 . 2 . . . . 7 VAL QG2 . 6888 1 48 . 1 1 16 16 VAL N N 15 124.017 0.100 . 1 . . . . 7 VAL N . 6888 1 49 . 1 1 17 17 THR H H 1 8.773 0.008 . 1 . . . . 8 THR H . 6888 1 50 . 1 1 17 17 THR HA H 1 4.806 0.050 . 1 . . . . 8 THR HA . 6888 1 51 . 1 1 17 17 THR HB H 1 3.940 0.050 . 1 . . . . 8 THR HB . 6888 1 52 . 1 1 17 17 THR HG21 H 1 1.197 0.007 . 1 . . . . 8 THR QG2 . 6888 1 53 . 1 1 17 17 THR HG22 H 1 1.197 0.007 . 1 . . . . 8 THR QG2 . 6888 1 54 . 1 1 17 17 THR HG23 H 1 1.197 0.007 . 1 . . . . 8 THR QG2 . 6888 1 55 . 1 1 17 17 THR N N 15 120.740 0.100 . 1 . . . . 8 THR N . 6888 1 56 . 1 1 18 18 PRO HA H 1 5.028 0.005 . 1 . . . . 9 PRO HA . 6888 1 57 . 1 1 18 18 PRO HB2 H 1 2.586 0.002 . 2 . . . . 9 PRO HB2 . 6888 1 58 . 1 1 18 18 PRO HB3 H 1 2.269 0.006 . 2 . . . . 9 PRO HB3 . 6888 1 59 . 1 1 18 18 PRO HG2 H 1 2.002 0.005 . 2 . . . . 9 PRO HG2 . 6888 1 60 . 1 1 18 18 PRO HG3 H 1 1.760 0.011 . 2 . . . . 9 PRO HG3 . 6888 1 61 . 1 1 18 18 PRO HD2 H 1 3.726 0.050 . 2 . . . . 9 PRO HD2 . 6888 1 62 . 1 1 19 19 SER H H 1 8.411 0.050 . 1 . . . . 10 SER H . 6888 1 63 . 1 1 19 19 SER HA H 1 4.679 0.007 . 1 . . . . 10 SER HA . 6888 1 64 . 1 1 19 19 SER HB2 H 1 4.323 0.009 . 2 . . . . 10 SER HB2 . 6888 1 65 . 1 1 19 19 SER HB3 H 1 3.778 0.006 . 2 . . . . 10 SER HB3 . 6888 1 66 . 1 1 19 19 SER N N 15 105.575 0.100 . 1 . . . . 10 SER N . 6888 1 67 . 1 1 20 20 SER H H 1 7.624 0.001 . 1 . . . . 11 SER H . 6888 1 68 . 1 1 20 20 SER HA H 1 5.231 0.003 . 1 . . . . 11 SER HA . 6888 1 69 . 1 1 20 20 SER HB2 H 1 3.762 0.050 . 1 . . . . 11 SER HB2 . 6888 1 70 . 1 1 20 20 SER HB3 H 1 3.762 0.050 . 1 . . . . 11 SER HB3 . 6888 1 71 . 1 1 20 20 SER N N 15 116.113 0.100 . 1 . . . . 11 SER N . 6888 1 72 . 1 1 21 21 GLY H H 1 8.305 0.005 . 1 . . . . 12 GLY H . 6888 1 73 . 1 1 21 21 GLY HA2 H 1 3.774 0.015 . 2 . . . . 12 GLY HA2 . 6888 1 74 . 1 1 21 21 GLY HA3 H 1 3.671 0.050 . 2 . . . . 12 GLY HA3 . 6888 1 75 . 1 1 21 21 GLY N N 15 110.974 0.100 . 1 . . . . 12 GLY N . 6888 1 76 . 1 1 22 22 LEU H H 1 7.799 0.002 . 1 . . . . 13 LEU H . 6888 1 77 . 1 1 22 22 LEU HA H 1 3.936 0.050 . 1 . . . . 13 LEU HA . 6888 1 78 . 1 1 22 22 LEU HB2 H 1 0.668 0.001 . 1 . . . . 13 LEU HB2 . 6888 1 79 . 1 1 22 22 LEU HB3 H 1 0.668 0.001 . 1 . . . . 13 LEU HB3 . 6888 1 80 . 1 1 22 22 LEU HG H 1 0.202 0.009 . 1 . . . . 13 LEU HG . 6888 1 81 . 1 1 22 22 LEU HD11 H 1 1.118 0.003 . 2 . . . . 13 LEU QD1 . 6888 1 82 . 1 1 22 22 LEU HD12 H 1 1.118 0.003 . 2 . . . . 13 LEU QD1 . 6888 1 83 . 1 1 22 22 LEU HD13 H 1 1.118 0.003 . 2 . . . . 13 LEU QD1 . 6888 1 84 . 1 1 22 22 LEU HD21 H 1 0.463 0.009 . 2 . . . . 13 LEU QD2 . 6888 1 85 . 1 1 22 22 LEU HD22 H 1 0.463 0.009 . 2 . . . . 13 LEU QD2 . 6888 1 86 . 1 1 22 22 LEU HD23 H 1 0.463 0.009 . 2 . . . . 13 LEU QD2 . 6888 1 87 . 1 1 22 22 LEU N N 15 116.884 0.100 . 1 . . . . 13 LEU N . 6888 1 88 . 1 1 23 23 SER H H 1 7.538 0.010 . 1 . . . . 14 SER H . 6888 1 89 . 1 1 23 23 SER HA H 1 5.058 0.012 . 1 . . . . 14 SER HA . 6888 1 90 . 1 1 23 23 SER HB2 H 1 3.932 0.009 . 2 . . . . 14 SER HB2 . 6888 1 91 . 1 1 23 23 SER HB3 H 1 3.755 0.002 . 2 . . . . 14 SER HB3 . 6888 1 92 . 1 1 23 23 SER N N 15 112.743 0.002 . 1 . . . . 14 SER N . 6888 1 93 . 1 1 25 25 GLY H H 1 8.767 0.005 . 1 . . . . 16 GLY H . 6888 1 94 . 1 1 25 25 GLY HA2 H 1 4.266 0.007 . 2 . . . . 16 GLY HA2 . 6888 1 95 . 1 1 25 25 GLY HA3 H 1 3.576 0.003 . 2 . . . . 16 GLY HA3 . 6888 1 96 . 1 1 25 25 GLY N N 15 115.857 0.100 . 1 . . . . 16 GLY N . 6888 1 97 . 1 1 26 26 THR H H 1 7.595 0.004 . 1 . . . . 17 THR H . 6888 1 98 . 1 1 26 26 THR HA H 1 4.084 0.001 . 1 . . . . 17 THR HA . 6888 1 99 . 1 1 26 26 THR HB H 1 3.917 0.008 . 1 . . . . 17 THR HB . 6888 1 100 . 1 1 26 26 THR HG21 H 1 1.190 0.006 . 1 . . . . 17 THR QG2 . 6888 1 101 . 1 1 26 26 THR HG22 H 1 1.190 0.006 . 1 . . . . 17 THR QG2 . 6888 1 102 . 1 1 26 26 THR HG23 H 1 1.190 0.006 . 1 . . . . 17 THR QG2 . 6888 1 103 . 1 1 26 26 THR N N 15 118.169 0.100 . 1 . . . . 17 THR N . 6888 1 104 . 1 1 27 27 VAL H H 1 8.208 0.001 . 1 . . . . 18 VAL H . 6888 1 105 . 1 1 27 27 VAL HA H 1 4.683 0.001 . 1 . . . . 18 VAL HA . 6888 1 106 . 1 1 27 27 VAL HB H 1 1.948 0.007 . 1 . . . . 18 VAL HB . 6888 1 107 . 1 1 27 27 VAL HG11 H 1 1.053 0.012 . 2 . . . . 18 VAL QG1 . 6888 1 108 . 1 1 27 27 VAL HG12 H 1 1.053 0.012 . 2 . . . . 18 VAL QG1 . 6888 1 109 . 1 1 27 27 VAL HG13 H 1 1.053 0.012 . 2 . . . . 18 VAL QG1 . 6888 1 110 . 1 1 27 27 VAL HG21 H 1 0.854 0.050 . 2 . . . . 18 VAL QG2 . 6888 1 111 . 1 1 27 27 VAL HG22 H 1 0.854 0.050 . 2 . . . . 18 VAL QG2 . 6888 1 112 . 1 1 27 27 VAL HG23 H 1 0.854 0.050 . 2 . . . . 18 VAL QG2 . 6888 1 113 . 1 1 27 27 VAL N N 15 126.330 0.100 . 1 . . . . 18 VAL N . 6888 1 114 . 1 1 28 28 VAL H H 1 9.203 0.002 . 1 . . . . 19 VAL H . 6888 1 115 . 1 1 28 28 VAL HA H 1 4.681 0.050 . 1 . . . . 19 VAL HA . 6888 1 116 . 1 1 28 28 VAL HB H 1 2.015 0.001 . 1 . . . . 19 VAL HB . 6888 1 117 . 1 1 28 28 VAL HG11 H 1 0.753 0.001 . 2 . . . . 19 VAL QG1 . 6888 1 118 . 1 1 28 28 VAL HG12 H 1 0.753 0.001 . 2 . . . . 19 VAL QG1 . 6888 1 119 . 1 1 28 28 VAL HG13 H 1 0.753 0.001 . 2 . . . . 19 VAL QG1 . 6888 1 120 . 1 1 28 28 VAL HG21 H 1 0.753 0.001 . 2 . . . . 19 VAL QG2 . 6888 1 121 . 1 1 28 28 VAL HG22 H 1 0.753 0.001 . 2 . . . . 19 VAL QG2 . 6888 1 122 . 1 1 28 28 VAL HG23 H 1 0.753 0.001 . 2 . . . . 19 VAL QG2 . 6888 1 123 . 1 1 28 28 VAL N N 15 122.025 0.002 . 1 . . . . 19 VAL N . 6888 1 124 . 1 1 29 29 LYS H H 1 8.538 0.003 . 1 . . . . 20 LYS H . 6888 1 125 . 1 1 29 29 LYS HA H 1 4.807 0.050 . 1 . . . . 20 LYS HA . 6888 1 126 . 1 1 29 29 LYS HB2 H 1 1.825 0.010 . 1 . . . . 20 LYS HB2 . 6888 1 127 . 1 1 29 29 LYS HB3 H 1 1.825 0.010 . 1 . . . . 20 LYS HB3 . 6888 1 128 . 1 1 29 29 LYS HG2 H 1 1.421 0.010 . 2 . . . . 20 LYS HG2 . 6888 1 129 . 1 1 29 29 LYS HG3 H 1 1.278 0.020 . 2 . . . . 20 LYS HG3 . 6888 1 130 . 1 1 29 29 LYS N N 15 121.253 0.100 . 1 . . . . 20 LYS N . 6888 1 131 . 1 1 30 30 VAL H H 1 8.909 0.007 . 1 . . . . 21 VAL H . 6888 1 132 . 1 1 30 30 VAL HA H 1 4.790 0.007 . 1 . . . . 21 VAL HA . 6888 1 133 . 1 1 30 30 VAL HB H 1 1.678 0.006 . 1 . . . . 21 VAL HB . 6888 1 134 . 1 1 30 30 VAL HG11 H 1 0.710 0.006 . 2 . . . . 21 VAL QG1 . 6888 1 135 . 1 1 30 30 VAL HG12 H 1 0.710 0.006 . 2 . . . . 21 VAL QG1 . 6888 1 136 . 1 1 30 30 VAL HG13 H 1 0.710 0.006 . 2 . . . . 21 VAL QG1 . 6888 1 137 . 1 1 30 30 VAL HG21 H 1 0.710 0.006 . 2 . . . . 21 VAL QG2 . 6888 1 138 . 1 1 30 30 VAL HG22 H 1 0.710 0.006 . 2 . . . . 21 VAL QG2 . 6888 1 139 . 1 1 30 30 VAL HG23 H 1 0.710 0.006 . 2 . . . . 21 VAL QG2 . 6888 1 140 . 1 1 30 30 VAL N N 15 127.583 0.100 . 1 . . . . 21 VAL N . 6888 1 141 . 1 1 31 31 ALA H H 1 8.856 0.001 . 1 . . . . 22 ALA H . 6888 1 142 . 1 1 31 31 ALA HA H 1 5.263 0.003 . 1 . . . . 22 ALA HA . 6888 1 143 . 1 1 31 31 ALA HB1 H 1 1.309 0.050 . 1 . . . . 22 ALA QB . 6888 1 144 . 1 1 31 31 ALA HB2 H 1 1.309 0.050 . 1 . . . . 22 ALA QB . 6888 1 145 . 1 1 31 31 ALA HB3 H 1 1.309 0.050 . 1 . . . . 22 ALA QB . 6888 1 146 . 1 1 31 31 ALA N N 15 129.479 0.100 . 1 . . . . 22 ALA N . 6888 1 147 . 1 1 32 32 GLY H H 1 8.995 0.003 . 1 . . . . 23 GLY H . 6888 1 148 . 1 1 32 32 GLY HA2 H 1 5.269 0.009 . 2 . . . . 23 GLY HA2 . 6888 1 149 . 1 1 32 32 GLY HA3 H 1 3.135 0.003 . 2 . . . . 23 GLY HA3 . 6888 1 150 . 1 1 32 32 GLY N N 15 106.829 0.100 . 1 . . . . 23 GLY N . 6888 1 151 . 1 1 33 33 ALA H H 1 8.763 0.003 . 1 . . . . 24 ALA H . 6888 1 152 . 1 1 33 33 ALA HA H 1 4.940 0.004 . 1 . . . . 24 ALA HA . 6888 1 153 . 1 1 33 33 ALA HB1 H 1 1.263 0.006 . 1 . . . . 24 ALA QB . 6888 1 154 . 1 1 33 33 ALA HB2 H 1 1.263 0.006 . 1 . . . . 24 ALA QB . 6888 1 155 . 1 1 33 33 ALA HB3 H 1 1.263 0.006 . 1 . . . . 24 ALA QB . 6888 1 156 . 1 1 33 33 ALA N N 15 125.624 0.100 . 1 . . . . 24 ALA N . 6888 1 157 . 1 1 34 34 GLY H H 1 8.812 0.050 . 1 . . . . 25 GLY H . 6888 1 158 . 1 1 34 34 GLY HA2 H 1 4.931 0.050 . 2 . . . . 25 GLY HA2 . 6888 1 159 . 1 1 34 34 GLY HA3 H 1 3.810 0.002 . 2 . . . . 25 GLY HA3 . 6888 1 160 . 1 1 34 34 GLY N N 15 108.403 0.100 . 1 . . . . 25 GLY N . 6888 1 161 . 1 1 35 35 LEU H H 1 8.803 0.002 . 1 . . . . 26 LEU H . 6888 1 162 . 1 1 35 35 LEU HA H 1 4.139 0.017 . 1 . . . . 26 LEU HA . 6888 1 163 . 1 1 35 35 LEU HB2 H 1 1.252 0.014 . 2 . . . . 26 LEU HB2 . 6888 1 164 . 1 1 35 35 LEU HB3 H 1 1.127 0.008 . 2 . . . . 26 LEU HB3 . 6888 1 165 . 1 1 35 35 LEU HG H 1 0.071 0.050 . 1 . . . . 26 LEU HG . 6888 1 166 . 1 1 35 35 LEU HD11 H 1 0.119 0.050 . 2 . . . . 26 LEU QD1 . 6888 1 167 . 1 1 35 35 LEU HD12 H 1 0.119 0.050 . 2 . . . . 26 LEU QD1 . 6888 1 168 . 1 1 35 35 LEU HD13 H 1 0.119 0.050 . 2 . . . . 26 LEU QD1 . 6888 1 169 . 1 1 35 35 LEU HD21 H 1 0.052 0.050 . 2 . . . . 26 LEU QD2 . 6888 1 170 . 1 1 35 35 LEU HD22 H 1 0.052 0.050 . 2 . . . . 26 LEU QD2 . 6888 1 171 . 1 1 35 35 LEU HD23 H 1 0.052 0.050 . 2 . . . . 26 LEU QD2 . 6888 1 172 . 1 1 35 35 LEU N N 15 118.427 0.100 . 1 . . . . 26 LEU N . 6888 1 173 . 1 1 36 36 GLN H H 1 8.066 0.006 . 1 . . . . 27 GLN H . 6888 1 174 . 1 1 36 36 GLN HA H 1 4.252 0.006 . 1 . . . . 27 GLN HA . 6888 1 175 . 1 1 36 36 GLN HB2 H 1 2.064 0.050 . 2 . . . . 27 GLN HB2 . 6888 1 176 . 1 1 36 36 GLN HB3 H 1 2.000 0.050 . 2 . . . . 27 GLN HB3 . 6888 1 177 . 1 1 36 36 GLN HG2 H 1 2.332 0.009 . 1 . . . . 27 GLN HG2 . 6888 1 178 . 1 1 36 36 GLN HG3 H 1 2.332 0.009 . 1 . . . . 27 GLN HG3 . 6888 1 179 . 1 1 36 36 GLN HE21 H 1 7.578 0.001 . 2 . . . . 27 GLN HE21 . 6888 1 180 . 1 1 36 36 GLN HE22 H 1 6.835 0.002 . 2 . . . . 27 GLN HE22 . 6888 1 181 . 1 1 36 36 GLN N N 15 118.941 0.100 . 1 . . . . 27 GLN N . 6888 1 182 . 1 1 36 36 GLN NE2 N 15 112.773 0.001 . 1 . . . . 27 GLN NE2 . 6888 1 183 . 1 1 37 37 ALA H H 1 8.446 0.050 . 1 . . . . 28 ALA H . 6888 1 184 . 1 1 37 37 ALA HA H 1 4.019 0.003 . 1 . . . . 28 ALA HA . 6888 1 185 . 1 1 37 37 ALA HB1 H 1 1.365 0.018 . 1 . . . . 28 ALA QB . 6888 1 186 . 1 1 37 37 ALA HB2 H 1 1.365 0.018 . 1 . . . . 28 ALA QB . 6888 1 187 . 1 1 37 37 ALA HB3 H 1 1.365 0.018 . 1 . . . . 28 ALA QB . 6888 1 188 . 1 1 37 37 ALA N N 15 129.415 0.100 . 1 . . . . 28 ALA N . 6888 1 189 . 1 1 38 38 GLY H H 1 7.925 0.005 . 1 . . . . 29 GLY H . 6888 1 190 . 1 1 38 38 GLY HA2 H 1 4.060 0.016 . 2 . . . . 29 GLY HA2 . 6888 1 191 . 1 1 38 38 GLY HA3 H 1 3.678 0.007 . 2 . . . . 29 GLY HA3 . 6888 1 192 . 1 1 38 38 GLY N N 15 110.717 0.100 . 1 . . . . 29 GLY N . 6888 1 193 . 1 1 39 39 THR H H 1 7.930 0.005 . 1 . . . . 30 THR H . 6888 1 194 . 1 1 39 39 THR HA H 1 4.346 0.050 . 1 . . . . 30 THR HA . 6888 1 195 . 1 1 39 39 THR HB H 1 4.270 0.002 . 1 . . . . 30 THR HB . 6888 1 196 . 1 1 39 39 THR HG21 H 1 0.956 0.009 . 1 . . . . 30 THR QG2 . 6888 1 197 . 1 1 39 39 THR HG22 H 1 0.956 0.009 . 1 . . . . 30 THR QG2 . 6888 1 198 . 1 1 39 39 THR HG23 H 1 0.956 0.009 . 1 . . . . 30 THR QG2 . 6888 1 199 . 1 1 39 39 THR N N 15 118.940 0.100 . 1 . . . . 30 THR N . 6888 1 200 . 1 1 40 40 ALA H H 1 8.318 0.009 . 1 . . . . 31 ALA H . 6888 1 201 . 1 1 40 40 ALA HA H 1 5.028 0.008 . 1 . . . . 31 ALA HA . 6888 1 202 . 1 1 40 40 ALA HB1 H 1 1.275 0.010 . 1 . . . . 31 ALA QB . 6888 1 203 . 1 1 40 40 ALA HB2 H 1 1.275 0.010 . 1 . . . . 31 ALA QB . 6888 1 204 . 1 1 40 40 ALA HB3 H 1 1.275 0.010 . 1 . . . . 31 ALA QB . 6888 1 205 . 1 1 40 40 ALA N N 15 128.868 0.100 . 1 . . . . 31 ALA N . 6888 1 206 . 1 1 41 41 TYR H H 1 9.242 0.002 . 1 . . . . 32 TYR H . 6888 1 207 . 1 1 41 41 TYR HA H 1 4.547 0.004 . 1 . . . . 32 TYR HA . 6888 1 208 . 1 1 41 41 TYR HB2 H 1 2.461 0.050 . 1 . . . . 32 TYR HB2 . 6888 1 209 . 1 1 41 41 TYR HB3 H 1 2.461 0.050 . 1 . . . . 32 TYR HB3 . 6888 1 210 . 1 1 41 41 TYR HD1 H 1 6.806 0.014 . 1 . . . . 32 TYR HD1 . 6888 1 211 . 1 1 41 41 TYR HD2 H 1 6.806 0.014 . 1 . . . . 32 TYR HD2 . 6888 1 212 . 1 1 41 41 TYR N N 15 120.225 0.100 . 1 . . . . 32 TYR N . 6888 1 213 . 1 1 42 42 ASP H H 1 8.786 0.003 . 1 . . . . 33 ASP H . 6888 1 214 . 1 1 42 42 ASP HA H 1 5.123 0.010 . 1 . . . . 33 ASP HA . 6888 1 215 . 1 1 42 42 ASP HB2 H 1 2.399 0.016 . 2 . . . . 33 ASP HB2 . 6888 1 216 . 1 1 42 42 ASP HB3 H 1 2.015 0.009 . 2 . . . . 33 ASP HB3 . 6888 1 217 . 1 1 42 42 ASP N N 15 121.673 0.002 . 1 . . . . 33 ASP N . 6888 1 218 . 1 1 43 43 VAL H H 1 8.414 0.005 . 1 . . . . 34 VAL H . 6888 1 219 . 1 1 43 43 VAL HA H 1 4.760 0.008 . 1 . . . . 34 VAL HA . 6888 1 220 . 1 1 43 43 VAL HB H 1 1.748 0.003 . 1 . . . . 34 VAL HB . 6888 1 221 . 1 1 43 43 VAL HG11 H 1 0.703 0.010 . 2 . . . . 34 VAL QG1 . 6888 1 222 . 1 1 43 43 VAL HG12 H 1 0.703 0.010 . 2 . . . . 34 VAL QG1 . 6888 1 223 . 1 1 43 43 VAL HG13 H 1 0.703 0.010 . 2 . . . . 34 VAL QG1 . 6888 1 224 . 1 1 43 43 VAL HG21 H 1 0.703 0.010 . 2 . . . . 34 VAL QG2 . 6888 1 225 . 1 1 43 43 VAL HG22 H 1 0.703 0.010 . 2 . . . . 34 VAL QG2 . 6888 1 226 . 1 1 43 43 VAL HG23 H 1 0.703 0.010 . 2 . . . . 34 VAL QG2 . 6888 1 227 . 1 1 43 43 VAL N N 15 121.767 0.100 . 1 . . . . 34 VAL N . 6888 1 228 . 1 1 44 44 GLY H H 1 8.030 0.002 . 1 . . . . 35 GLY H . 6888 1 229 . 1 1 44 44 GLY HA2 H 1 4.803 0.050 . 2 . . . . 35 GLY HA2 . 6888 1 230 . 1 1 44 44 GLY HA3 H 1 3.480 0.050 . 2 . . . . 35 GLY HA3 . 6888 1 231 . 1 1 44 44 GLY N N 15 108.404 0.100 . 1 . . . . 35 GLY N . 6888 1 232 . 1 1 45 45 GLN H H 1 9.108 0.050 . 1 . . . . 36 GLN H . 6888 1 233 . 1 1 45 45 GLN HA H 1 5.573 0.007 . 1 . . . . 36 GLN HA . 6888 1 234 . 1 1 45 45 GLN HE21 H 1 9.445 0.050 . 2 . . . . 36 GLN HE21 . 6888 1 235 . 1 1 45 45 GLN HE22 H 1 6.050 0.002 . 2 . . . . 36 GLN HE22 . 6888 1 236 . 1 1 45 45 GLN N N 15 120.225 0.100 . 1 . . . . 36 GLN N . 6888 1 237 . 1 1 45 45 GLN NE2 N 15 113.544 0.100 . 1 . . . . 36 GLN NE2 . 6888 1 238 . 1 1 46 46 CYS H H 1 8.978 0.004 . 1 . . . . 37 CYS H . 6888 1 239 . 1 1 46 46 CYS HA H 1 5.571 0.003 . 1 . . . . 37 CYS HA . 6888 1 240 . 1 1 46 46 CYS HB2 H 1 2.615 0.004 . 2 . . . . 37 CYS HB2 . 6888 1 241 . 1 1 46 46 CYS HB3 H 1 2.378 0.008 . 2 . . . . 37 CYS HB3 . 6888 1 242 . 1 1 46 46 CYS N N 15 122.795 0.100 . 1 . . . . 37 CYS N . 6888 1 243 . 1 1 47 47 ALA H H 1 9.338 0.007 . 1 . . . . 38 ALA H . 6888 1 244 . 1 1 47 47 ALA HA H 1 4.702 0.050 . 1 . . . . 38 ALA HA . 6888 1 245 . 1 1 47 47 ALA HB1 H 1 1.274 0.011 . 1 . . . . 38 ALA QB . 6888 1 246 . 1 1 47 47 ALA HB2 H 1 1.274 0.011 . 1 . . . . 38 ALA QB . 6888 1 247 . 1 1 47 47 ALA HB3 H 1 1.274 0.011 . 1 . . . . 38 ALA QB . 6888 1 248 . 1 1 47 47 ALA N N 15 122.025 0.100 . 1 . . . . 38 ALA N . 6888 1 249 . 1 1 48 48 TRP H H 1 8.536 0.001 . 1 . . . . 39 TRP H . 6888 1 250 . 1 1 48 48 TRP HA H 1 5.020 0.007 . 1 . . . . 39 TRP HA . 6888 1 251 . 1 1 48 48 TRP HB2 H 1 3.135 0.002 . 1 . . . . 39 TRP HB2 . 6888 1 252 . 1 1 48 48 TRP HB3 H 1 3.135 0.002 . 1 . . . . 39 TRP HB3 . 6888 1 253 . 1 1 48 48 TRP HD1 H 1 7.199 0.050 . 1 . . . . 39 TRP HD1 . 6888 1 254 . 1 1 48 48 TRP HE1 H 1 9.846 0.004 . 1 . . . . 39 TRP HE1 . 6888 1 255 . 1 1 48 48 TRP HZ2 H 1 7.448 0.009 . 1 . . . . 39 TRP HZ2 . 6888 1 256 . 1 1 48 48 TRP N N 15 123.567 0.001 . 1 . . . . 39 TRP N . 6888 1 257 . 1 1 48 48 TRP NE1 N 15 128.707 0.100 . 1 . . . . 39 TRP NE1 . 6888 1 258 . 1 1 49 49 VAL H H 1 8.657 0.003 . 1 . . . . 40 VAL H . 6888 1 259 . 1 1 49 49 VAL HA H 1 4.405 0.050 . 1 . . . . 40 VAL HA . 6888 1 260 . 1 1 49 49 VAL HB H 1 1.267 0.050 . 1 . . . . 40 VAL HB . 6888 1 261 . 1 1 49 49 VAL HG11 H 1 0.113 0.007 . 2 . . . . 40 VAL QG1 . 6888 1 262 . 1 1 49 49 VAL HG12 H 1 0.113 0.007 . 2 . . . . 40 VAL QG1 . 6888 1 263 . 1 1 49 49 VAL HG13 H 1 0.113 0.007 . 2 . . . . 40 VAL QG1 . 6888 1 264 . 1 1 49 49 VAL HG21 H 1 -0.511 0.010 . 2 . . . . 40 VAL QG2 . 6888 1 265 . 1 1 49 49 VAL HG22 H 1 -0.511 0.010 . 2 . . . . 40 VAL QG2 . 6888 1 266 . 1 1 49 49 VAL HG23 H 1 -0.511 0.010 . 2 . . . . 40 VAL QG2 . 6888 1 267 . 1 1 49 49 VAL N N 15 125.624 0.100 . 1 . . . . 40 VAL N . 6888 1 268 . 1 1 50 50 ASP H H 1 8.362 0.004 . 1 . . . . 41 ASP H . 6888 1 269 . 1 1 50 50 ASP HA H 1 4.660 0.050 . 1 . . . . 41 ASP HA . 6888 1 270 . 1 1 50 50 ASP HB2 H 1 2.850 0.003 . 2 . . . . 41 ASP HB2 . 6888 1 271 . 1 1 50 50 ASP HB3 H 1 2.489 0.009 . 2 . . . . 41 ASP HB3 . 6888 1 272 . 1 1 50 50 ASP N N 15 118.684 0.100 . 1 . . . . 41 ASP N . 6888 1 273 . 1 1 51 51 THR H H 1 9.126 0.050 . 1 . . . . 42 THR H . 6888 1 274 . 1 1 51 51 THR HA H 1 4.089 0.050 . 1 . . . . 42 THR HA . 6888 1 275 . 1 1 51 51 THR HB H 1 4.167 0.050 . 1 . . . . 42 THR HB . 6888 1 276 . 1 1 51 51 THR HG21 H 1 1.214 0.008 . 1 . . . . 42 THR QG2 . 6888 1 277 . 1 1 51 51 THR HG22 H 1 1.214 0.008 . 1 . . . . 42 THR QG2 . 6888 1 278 . 1 1 51 51 THR HG23 H 1 1.214 0.008 . 1 . . . . 42 THR QG2 . 6888 1 279 . 1 1 51 51 THR N N 15 118.940 0.100 . 1 . . . . 42 THR N . 6888 1 280 . 1 1 52 52 GLY H H 1 8.837 0.050 . 1 . . . . 43 GLY H . 6888 1 281 . 1 1 52 52 GLY HA2 H 1 4.677 0.050 . 2 . . . . 43 GLY HA2 . 6888 1 282 . 1 1 52 52 GLY HA3 H 1 4.155 0.050 . 2 . . . . 43 GLY HA3 . 6888 1 283 . 1 1 52 52 GLY N N 15 114.572 0.100 . 1 . . . . 43 GLY N . 6888 1 284 . 1 1 53 53 VAL H H 1 8.103 0.005 . 1 . . . . 44 VAL H . 6888 1 285 . 1 1 53 53 VAL HA H 1 4.324 0.050 . 1 . . . . 44 VAL HA . 6888 1 286 . 1 1 53 53 VAL HB H 1 1.690 0.004 . 1 . . . . 44 VAL HB . 6888 1 287 . 1 1 53 53 VAL HG11 H 1 0.882 0.018 . 2 . . . . 44 VAL QG1 . 6888 1 288 . 1 1 53 53 VAL HG12 H 1 0.882 0.018 . 2 . . . . 44 VAL QG1 . 6888 1 289 . 1 1 53 53 VAL HG13 H 1 0.882 0.018 . 2 . . . . 44 VAL QG1 . 6888 1 290 . 1 1 53 53 VAL HG21 H 1 0.650 0.006 . 2 . . . . 44 VAL QG2 . 6888 1 291 . 1 1 53 53 VAL HG22 H 1 0.650 0.006 . 2 . . . . 44 VAL QG2 . 6888 1 292 . 1 1 53 53 VAL HG23 H 1 0.650 0.006 . 2 . . . . 44 VAL QG2 . 6888 1 293 . 1 1 53 53 VAL N N 15 121.254 0.100 . 1 . . . . 44 VAL N . 6888 1 294 . 1 1 54 54 LEU H H 1 7.983 0.002 . 1 . . . . 45 LEU H . 6888 1 295 . 1 1 54 54 LEU HA H 1 4.346 0.050 . 1 . . . . 45 LEU HA . 6888 1 296 . 1 1 54 54 LEU HB2 H 1 1.262 0.050 . 2 . . . . 45 LEU HB2 . 6888 1 297 . 1 1 54 54 LEU HB3 H 1 0.598 0.050 . 2 . . . . 45 LEU HB3 . 6888 1 298 . 1 1 54 54 LEU HG H 1 0.641 0.050 . 1 . . . . 45 LEU HG . 6888 1 299 . 1 1 54 54 LEU HD11 H 1 -0.121 0.050 . 2 . . . . 45 LEU QD1 . 6888 1 300 . 1 1 54 54 LEU HD12 H 1 -0.121 0.050 . 2 . . . . 45 LEU QD1 . 6888 1 301 . 1 1 54 54 LEU HD13 H 1 -0.121 0.050 . 2 . . . . 45 LEU QD1 . 6888 1 302 . 1 1 54 54 LEU N N 15 128.933 0.100 . 1 . . . . 45 LEU N . 6888 1 303 . 1 1 55 55 ALA H H 1 8.784 0.050 . 1 . . . . 46 ALA H . 6888 1 304 . 1 1 55 55 ALA HA H 1 4.671 0.014 . 1 . . . . 46 ALA HA . 6888 1 305 . 1 1 55 55 ALA HB1 H 1 0.883 0.050 . 1 . . . . 46 ALA QB . 6888 1 306 . 1 1 55 55 ALA HB2 H 1 0.883 0.050 . 1 . . . . 46 ALA QB . 6888 1 307 . 1 1 55 55 ALA HB3 H 1 0.883 0.050 . 1 . . . . 46 ALA QB . 6888 1 308 . 1 1 55 55 ALA N N 15 126.908 0.100 . 1 . . . . 46 ALA N . 6888 1 309 . 1 1 56 56 CYS H H 1 9.351 0.001 . 1 . . . . 47 CYS H . 6888 1 310 . 1 1 56 56 CYS HA H 1 5.570 0.003 . 1 . . . . 47 CYS HA . 6888 1 311 . 1 1 56 56 CYS HB2 H 1 3.355 0.050 . 2 . . . . 47 CYS HB2 . 6888 1 312 . 1 1 56 56 CYS HB3 H 1 2.966 0.002 . 2 . . . . 47 CYS HB3 . 6888 1 313 . 1 1 56 56 CYS N N 15 118.683 0.100 . 1 . . . . 47 CYS N . 6888 1 314 . 1 1 57 57 ASN H H 1 7.732 0.012 . 1 . . . . 48 ASN H . 6888 1 315 . 1 1 57 57 ASN HA H 1 5.430 0.006 . 1 . . . . 48 ASN HA . 6888 1 316 . 1 1 57 57 ASN HB2 H 1 2.309 0.015 . 2 . . . . 48 ASN HB2 . 6888 1 317 . 1 1 57 57 ASN HB3 H 1 1.300 0.010 . 2 . . . . 48 ASN HB3 . 6888 1 318 . 1 1 57 57 ASN HD21 H 1 7.253 0.005 . 2 . . . . 48 ASN HD21 . 6888 1 319 . 1 1 57 57 ASN HD22 H 1 8.804 0.003 . 2 . . . . 48 ASN HD22 . 6888 1 320 . 1 1 57 57 ASN N N 15 115.761 0.100 . 1 . . . . 48 ASN N . 6888 1 321 . 1 1 57 57 ASN ND2 N 15 117.046 0.100 . 1 . . . . 48 ASN ND2 . 6888 1 322 . 1 1 58 58 PRO HD2 H 1 4.222 0.050 . 2 . . . . 49 PRO HD2 . 6888 1 323 . 1 1 59 59 ALA H H 1 6.912 0.012 . 1 . . . . 50 ALA H . 6888 1 324 . 1 1 59 59 ALA HA H 1 3.925 0.004 . 1 . . . . 50 ALA HA . 6888 1 325 . 1 1 59 59 ALA HB1 H 1 1.397 0.001 . 1 . . . . 50 ALA QB . 6888 1 326 . 1 1 59 59 ALA HB2 H 1 1.397 0.001 . 1 . . . . 50 ALA QB . 6888 1 327 . 1 1 59 59 ALA HB3 H 1 1.397 0.001 . 1 . . . . 50 ALA QB . 6888 1 328 . 1 1 59 59 ALA N N 15 118.941 0.100 . 1 . . . . 50 ALA N . 6888 1 329 . 1 1 60 60 ASP H H 1 6.396 0.003 . 1 . . . . 51 ASP H . 6888 1 330 . 1 1 60 60 ASP HA H 1 5.134 0.004 . 1 . . . . 51 ASP HA . 6888 1 331 . 1 1 60 60 ASP HB2 H 1 3.255 0.002 . 2 . . . . 51 ASP HB2 . 6888 1 332 . 1 1 60 60 ASP HB3 H 1 2.279 0.002 . 2 . . . . 51 ASP HB3 . 6888 1 333 . 1 1 60 60 ASP N N 15 110.860 0.100 . 1 . . . . 51 ASP N . 6888 1 334 . 1 1 61 61 PHE H H 1 7.136 0.002 . 1 . . . . 52 PHE H . 6888 1 335 . 1 1 61 61 PHE HA H 1 5.189 0.012 . 1 . . . . 52 PHE HA . 6888 1 336 . 1 1 61 61 PHE HB2 H 1 3.237 0.001 . 1 . . . . 52 PHE HB2 . 6888 1 337 . 1 1 61 61 PHE HB3 H 1 3.237 0.001 . 1 . . . . 52 PHE HB3 . 6888 1 338 . 1 1 61 61 PHE HD1 H 1 7.360 0.003 . 1 . . . . 52 PHE HD1 . 6888 1 339 . 1 1 61 61 PHE HD2 H 1 7.360 0.003 . 1 . . . . 52 PHE HD2 . 6888 1 340 . 1 1 61 61 PHE N N 15 117.015 0.004 . 1 . . . . 52 PHE N . 6888 1 341 . 1 1 62 62 SER H H 1 8.793 0.005 . 1 . . . . 53 SER H . 6888 1 342 . 1 1 62 62 SER HA H 1 4.927 0.005 . 1 . . . . 53 SER HA . 6888 1 343 . 1 1 62 62 SER HB2 H 1 3.911 0.050 . 2 . . . . 53 SER HB2 . 6888 1 344 . 1 1 62 62 SER HB3 H 1 3.706 0.007 . 2 . . . . 53 SER HB3 . 6888 1 345 . 1 1 62 62 SER N N 15 114.540 0.100 . 1 . . . . 53 SER N . 6888 1 346 . 1 1 63 63 SER H H 1 8.462 0.014 . 1 . . . . 54 SER H . 6888 1 347 . 1 1 63 63 SER HA H 1 5.568 0.010 . 1 . . . . 54 SER HA . 6888 1 348 . 1 1 63 63 SER HB2 H 1 3.810 0.003 . 1 . . . . 54 SER HB2 . 6888 1 349 . 1 1 63 63 SER HB3 H 1 3.810 0.003 . 1 . . . . 54 SER HB3 . 6888 1 350 . 1 1 63 63 SER N N 15 117.913 0.100 . 1 . . . . 54 SER N . 6888 1 351 . 1 1 64 64 VAL H H 1 9.211 0.002 . 1 . . . . 55 VAL H . 6888 1 352 . 1 1 64 64 VAL HA H 1 4.682 0.006 . 1 . . . . 55 VAL HA . 6888 1 353 . 1 1 64 64 VAL HB H 1 3.627 0.050 . 1 . . . . 55 VAL HB . 6888 1 354 . 1 1 64 64 VAL HG11 H 1 1.888 0.050 . 2 . . . . 55 VAL QG1 . 6888 1 355 . 1 1 64 64 VAL HG12 H 1 1.888 0.050 . 2 . . . . 55 VAL QG1 . 6888 1 356 . 1 1 64 64 VAL HG13 H 1 1.888 0.050 . 2 . . . . 55 VAL QG1 . 6888 1 357 . 1 1 64 64 VAL HG21 H 1 0.824 0.050 . 2 . . . . 55 VAL QG2 . 6888 1 358 . 1 1 64 64 VAL HG22 H 1 0.824 0.050 . 2 . . . . 55 VAL QG2 . 6888 1 359 . 1 1 64 64 VAL HG23 H 1 0.824 0.050 . 2 . . . . 55 VAL QG2 . 6888 1 360 . 1 1 64 64 VAL N N 15 120.644 0.100 . 1 . . . . 55 VAL N . 6888 1 361 . 1 1 65 65 THR H H 1 8.546 0.004 . 1 . . . . 56 THR H . 6888 1 362 . 1 1 65 65 THR HA H 1 4.796 0.050 . 1 . . . . 56 THR HA . 6888 1 363 . 1 1 65 65 THR HB H 1 3.878 0.004 . 1 . . . . 56 THR HB . 6888 1 364 . 1 1 65 65 THR HG21 H 1 1.029 0.009 . 1 . . . . 56 THR QG2 . 6888 1 365 . 1 1 65 65 THR HG22 H 1 1.029 0.009 . 1 . . . . 56 THR QG2 . 6888 1 366 . 1 1 65 65 THR HG23 H 1 1.029 0.009 . 1 . . . . 56 THR QG2 . 6888 1 367 . 1 1 65 65 THR N N 15 121.253 0.100 . 1 . . . . 56 THR N . 6888 1 368 . 1 1 66 66 ALA H H 1 8.504 0.007 . 1 . . . . 57 ALA H . 6888 1 369 . 1 1 66 66 ALA HA H 1 4.283 0.050 . 1 . . . . 57 ALA HA . 6888 1 370 . 1 1 66 66 ALA HB1 H 1 1.434 0.010 . 1 . . . . 57 ALA QB . 6888 1 371 . 1 1 66 66 ALA HB2 H 1 1.434 0.010 . 1 . . . . 57 ALA QB . 6888 1 372 . 1 1 66 66 ALA HB3 H 1 1.434 0.010 . 1 . . . . 57 ALA QB . 6888 1 373 . 1 1 66 66 ALA N N 15 129.478 0.001 . 1 . . . . 57 ALA N . 6888 1 374 . 1 1 67 67 ASP H H 1 8.908 0.007 . 1 . . . . 58 ASP H . 6888 1 375 . 1 1 67 67 ASP HA H 1 4.549 0.010 . 1 . . . . 58 ASP HA . 6888 1 376 . 1 1 67 67 ASP HB2 H 1 3.391 0.004 . 2 . . . . 58 ASP HB2 . 6888 1 377 . 1 1 67 67 ASP HB3 H 1 2.916 0.003 . 2 . . . . 58 ASP HB3 . 6888 1 378 . 1 1 67 67 ASP N N 15 123.567 0.100 . 1 . . . . 58 ASP N . 6888 1 379 . 1 1 68 68 ALA H H 1 8.236 0.002 . 1 . . . . 59 ALA H . 6888 1 380 . 1 1 68 68 ALA HA H 1 4.115 0.001 . 1 . . . . 59 ALA HA . 6888 1 381 . 1 1 68 68 ALA HB1 H 1 1.416 0.011 . 1 . . . . 59 ALA QB . 6888 1 382 . 1 1 68 68 ALA HB2 H 1 1.416 0.011 . 1 . . . . 59 ALA QB . 6888 1 383 . 1 1 68 68 ALA HB3 H 1 1.416 0.011 . 1 . . . . 59 ALA QB . 6888 1 384 . 1 1 68 68 ALA N N 15 118.170 0.100 . 1 . . . . 59 ALA N . 6888 1 385 . 1 1 69 69 ASN H H 1 8.280 0.006 . 1 . . . . 60 ASN H . 6888 1 386 . 1 1 69 69 ASN HA H 1 4.893 0.010 . 1 . . . . 60 ASN HA . 6888 1 387 . 1 1 69 69 ASN HB2 H 1 2.989 0.005 . 2 . . . . 60 ASN HB2 . 6888 1 388 . 1 1 69 69 ASN HB3 H 1 2.856 0.002 . 2 . . . . 60 ASN HB3 . 6888 1 389 . 1 1 69 69 ASN HD21 H 1 7.803 0.004 . 2 . . . . 60 ASN HD21 . 6888 1 390 . 1 1 69 69 ASN HD22 H 1 6.869 0.005 . 2 . . . . 60 ASN HD22 . 6888 1 391 . 1 1 69 69 ASN N N 15 113.801 0.100 . 1 . . . . 60 ASN N . 6888 1 392 . 1 1 69 69 ASN ND2 N 15 114.058 0.100 . 1 . . . . 60 ASN ND2 . 6888 1 393 . 1 1 70 70 GLY H H 1 8.548 0.006 . 1 . . . . 61 GLY H . 6888 1 394 . 1 1 70 70 GLY HA2 H 1 4.179 0.050 . 2 . . . . 61 GLY HA2 . 6888 1 395 . 1 1 70 70 GLY HA3 H 1 3.217 0.007 . 2 . . . . 61 GLY HA3 . 6888 1 396 . 1 1 70 70 GLY N N 15 110.106 0.100 . 1 . . . . 61 GLY N . 6888 1 397 . 1 1 71 71 SER H H 1 8.341 0.010 . 1 . . . . 62 SER H . 6888 1 398 . 1 1 71 71 SER HA H 1 5.282 0.002 . 1 . . . . 62 SER HA . 6888 1 399 . 1 1 71 71 SER HB2 H 1 3.921 0.006 . 1 . . . . 62 SER HB2 . 6888 1 400 . 1 1 71 71 SER HB3 H 1 3.921 0.006 . 1 . . . . 62 SER HB3 . 6888 1 401 . 1 1 71 71 SER N N 15 115.343 0.100 . 1 . . . . 62 SER N . 6888 1 402 . 1 1 72 72 ALA H H 1 8.189 0.011 . 1 . . . . 63 ALA H . 6888 1 403 . 1 1 72 72 ALA HA H 1 4.680 0.010 . 1 . . . . 63 ALA HA . 6888 1 404 . 1 1 72 72 ALA HB1 H 1 1.012 0.003 . 1 . . . . 63 ALA QB . 6888 1 405 . 1 1 72 72 ALA HB2 H 1 1.012 0.003 . 1 . . . . 63 ALA QB . 6888 1 406 . 1 1 72 72 ALA HB3 H 1 1.012 0.003 . 1 . . . . 63 ALA QB . 6888 1 407 . 1 1 72 72 ALA N N 15 122.732 0.100 . 1 . . . . 63 ALA N . 6888 1 408 . 1 1 73 73 SER H H 1 8.424 0.011 . 1 . . . . 64 SER H . 6888 1 409 . 1 1 73 73 SER HA H 1 5.431 0.009 . 1 . . . . 64 SER HA . 6888 1 410 . 1 1 73 73 SER HB2 H 1 4.689 0.050 . 2 . . . . 64 SER HB2 . 6888 1 411 . 1 1 73 73 SER HB3 H 1 3.809 0.050 . 2 . . . . 64 SER HB3 . 6888 1 412 . 1 1 73 73 SER N N 15 113.865 0.100 . 1 . . . . 64 SER N . 6888 1 413 . 1 1 74 74 THR H H 1 8.965 0.005 . 1 . . . . 65 THR H . 6888 1 414 . 1 1 74 74 THR HA H 1 4.705 0.014 . 1 . . . . 65 THR HA . 6888 1 415 . 1 1 74 74 THR HB H 1 4.154 0.006 . 1 . . . . 65 THR HB . 6888 1 416 . 1 1 74 74 THR HG21 H 1 0.877 0.015 . 1 . . . . 65 THR QG2 . 6888 1 417 . 1 1 74 74 THR HG22 H 1 0.877 0.015 . 1 . . . . 65 THR QG2 . 6888 1 418 . 1 1 74 74 THR HG23 H 1 0.877 0.015 . 1 . . . . 65 THR QG2 . 6888 1 419 . 1 1 74 74 THR N N 15 117.078 0.100 . 1 . . . . 65 THR N . 6888 1 420 . 1 1 75 75 SER H H 1 8.363 0.001 . 1 . . . . 66 SER H . 6888 1 421 . 1 1 75 75 SER HA H 1 5.547 0.006 . 1 . . . . 66 SER HA . 6888 1 422 . 1 1 75 75 SER HB2 H 1 3.706 0.007 . 1 . . . . 66 SER HB2 . 6888 1 423 . 1 1 75 75 SER HB3 H 1 3.706 0.007 . 1 . . . . 66 SER HB3 . 6888 1 424 . 1 1 75 75 SER N N 15 119.198 0.100 . 1 . . . . 66 SER N . 6888 1 425 . 1 1 76 76 LEU H H 1 8.886 0.011 . 1 . . . . 67 LEU H . 6888 1 426 . 1 1 76 76 LEU HA H 1 4.691 0.050 . 1 . . . . 67 LEU HA . 6888 1 427 . 1 1 76 76 LEU HB2 H 1 1.453 0.020 . 2 . . . . 67 LEU HB2 . 6888 1 428 . 1 1 76 76 LEU HB3 H 1 1.077 0.050 . 2 . . . . 67 LEU HB3 . 6888 1 429 . 1 1 76 76 LEU HG H 1 1.095 0.050 . 1 . . . . 67 LEU HG . 6888 1 430 . 1 1 76 76 LEU HD11 H 1 1.046 0.050 . 2 . . . . 67 LEU QD1 . 6888 1 431 . 1 1 76 76 LEU HD12 H 1 1.046 0.050 . 2 . . . . 67 LEU QD1 . 6888 1 432 . 1 1 76 76 LEU HD13 H 1 1.046 0.050 . 2 . . . . 67 LEU QD1 . 6888 1 433 . 1 1 76 76 LEU HD21 H 1 0.605 0.050 . 2 . . . . 67 LEU QD2 . 6888 1 434 . 1 1 76 76 LEU HD22 H 1 0.605 0.050 . 2 . . . . 67 LEU QD2 . 6888 1 435 . 1 1 76 76 LEU HD23 H 1 0.605 0.050 . 2 . . . . 67 LEU QD2 . 6888 1 436 . 1 1 76 76 LEU N N 15 124.595 0.100 . 1 . . . . 67 LEU N . 6888 1 437 . 1 1 77 77 THR H H 1 9.167 0.010 . 1 . . . . 68 THR H . 6888 1 438 . 1 1 77 77 THR HA H 1 4.681 0.007 . 1 . . . . 68 THR HA . 6888 1 439 . 1 1 77 77 THR HB H 1 3.997 0.013 . 1 . . . . 68 THR HB . 6888 1 440 . 1 1 77 77 THR HG21 H 1 1.006 0.005 . 1 . . . . 68 THR QG2 . 6888 1 441 . 1 1 77 77 THR HG22 H 1 1.006 0.005 . 1 . . . . 68 THR QG2 . 6888 1 442 . 1 1 77 77 THR HG23 H 1 1.006 0.005 . 1 . . . . 68 THR QG2 . 6888 1 443 . 1 1 77 77 THR N N 15 125.880 0.100 . 1 . . . . 68 THR N . 6888 1 444 . 1 1 78 78 VAL H H 1 8.660 0.050 . 1 . . . . 69 VAL H . 6888 1 445 . 1 1 78 78 VAL HA H 1 4.477 0.050 . 1 . . . . 69 VAL HA . 6888 1 446 . 1 1 78 78 VAL HB H 1 2.042 0.050 . 1 . . . . 69 VAL HB . 6888 1 447 . 1 1 78 78 VAL HG11 H 1 1.055 0.009 . 2 . . . . 69 VAL QG1 . 6888 1 448 . 1 1 78 78 VAL HG12 H 1 1.055 0.009 . 2 . . . . 69 VAL QG1 . 6888 1 449 . 1 1 78 78 VAL HG13 H 1 1.055 0.009 . 2 . . . . 69 VAL QG1 . 6888 1 450 . 1 1 78 78 VAL HG21 H 1 0.734 0.050 . 2 . . . . 69 VAL QG2 . 6888 1 451 . 1 1 78 78 VAL HG22 H 1 0.734 0.050 . 2 . . . . 69 VAL QG2 . 6888 1 452 . 1 1 78 78 VAL HG23 H 1 0.734 0.050 . 2 . . . . 69 VAL QG2 . 6888 1 453 . 1 1 78 78 VAL N N 15 118.941 0.002 . 1 . . . . 69 VAL N . 6888 1 454 . 1 1 79 79 ARG H H 1 8.628 0.003 . 1 . . . . 70 ARG H . 6888 1 455 . 1 1 79 79 ARG HA H 1 5.056 0.006 . 1 . . . . 70 ARG HA . 6888 1 456 . 1 1 79 79 ARG HB2 H 1 2.246 0.012 . 2 . . . . 70 ARG HB2 . 6888 1 457 . 1 1 79 79 ARG HB3 H 1 1.561 0.006 . 2 . . . . 70 ARG HB3 . 6888 1 458 . 1 1 79 79 ARG HD2 H 1 3.230 0.008 . 2 . . . . 70 ARG HD2 . 6888 1 459 . 1 1 79 79 ARG HD3 H 1 3.097 0.017 . 2 . . . . 70 ARG HD3 . 6888 1 460 . 1 1 79 79 ARG HE H 1 8.133 0.005 . 1 . . . . 70 ARG HE . 6888 1 461 . 1 1 79 79 ARG N N 15 117.913 0.100 . 1 . . . . 70 ARG N . 6888 1 462 . 1 1 79 79 ARG NE N 15 119.584 0.100 . 1 . . . . 70 ARG NE . 6888 1 463 . 1 1 80 80 ARG H H 1 9.460 0.003 . 1 . . . . 71 ARG H . 6888 1 464 . 1 1 80 80 ARG HA H 1 2.242 0.005 . 1 . . . . 71 ARG HA . 6888 1 465 . 1 1 80 80 ARG HB2 H 1 1.518 0.009 . 2 . . . . 71 ARG HB2 . 6888 1 466 . 1 1 80 80 ARG HB3 H 1 1.077 0.004 . 2 . . . . 71 ARG HB3 . 6888 1 467 . 1 1 80 80 ARG HG2 H 1 0.849 0.013 . 1 . . . . 71 ARG HG2 . 6888 1 468 . 1 1 80 80 ARG HG3 H 1 0.849 0.013 . 1 . . . . 71 ARG HG3 . 6888 1 469 . 1 1 80 80 ARG HE H 1 9.068 0.004 . 1 . . . . 71 ARG HE . 6888 1 470 . 1 1 80 80 ARG N N 15 126.555 0.100 . 1 . . . . 71 ARG N . 6888 1 471 . 1 1 80 80 ARG NE N 15 122.732 0.100 . 1 . . . . 71 ARG NE . 6888 1 472 . 1 1 81 81 SER H H 1 7.399 0.002 . 1 . . . . 72 SER H . 6888 1 473 . 1 1 81 81 SER HA H 1 5.374 0.006 . 1 . . . . 72 SER HA . 6888 1 474 . 1 1 81 81 SER HB2 H 1 3.546 0.010 . 1 . . . . 72 SER HB2 . 6888 1 475 . 1 1 81 81 SER HB3 H 1 3.546 0.010 . 1 . . . . 72 SER HB3 . 6888 1 476 . 1 1 81 81 SER N N 15 108.660 0.100 . 1 . . . . 72 SER N . 6888 1 477 . 1 1 82 82 PHE H H 1 8.446 0.003 . 1 . . . . 73 PHE H . 6888 1 478 . 1 1 82 82 PHE HA H 1 4.970 0.001 . 1 . . . . 73 PHE HA . 6888 1 479 . 1 1 82 82 PHE HB2 H 1 2.884 0.006 . 1 . . . . 73 PHE HB2 . 6888 1 480 . 1 1 82 82 PHE HB3 H 1 2.884 0.006 . 1 . . . . 73 PHE HB3 . 6888 1 481 . 1 1 82 82 PHE HD1 H 1 6.805 0.050 . 1 . . . . 73 PHE HD1 . 6888 1 482 . 1 1 82 82 PHE HD2 H 1 6.805 0.050 . 1 . . . . 73 PHE HD2 . 6888 1 483 . 1 1 82 82 PHE HE1 H 1 6.948 0.050 . 1 . . . . 73 PHE HE1 . 6888 1 484 . 1 1 82 82 PHE HE2 H 1 6.948 0.050 . 1 . . . . 73 PHE HE2 . 6888 1 485 . 1 1 82 82 PHE N N 15 116.500 0.100 . 1 . . . . 73 PHE N . 6888 1 486 . 1 1 83 83 GLU H H 1 8.917 0.001 . 1 . . . . 74 GLU H . 6888 1 487 . 1 1 83 83 GLU HA H 1 4.300 0.017 . 1 . . . . 74 GLU HA . 6888 1 488 . 1 1 83 83 GLU HB2 H 1 2.113 0.012 . 1 . . . . 74 GLU HB2 . 6888 1 489 . 1 1 83 83 GLU HB3 H 1 2.113 0.012 . 1 . . . . 74 GLU HB3 . 6888 1 490 . 1 1 83 83 GLU HG2 H 1 2.078 0.050 . 1 . . . . 74 GLU HG2 . 6888 1 491 . 1 1 83 83 GLU HG3 H 1 2.078 0.050 . 1 . . . . 74 GLU HG3 . 6888 1 492 . 1 1 83 83 GLU N N 15 122.025 0.001 . 1 . . . . 74 GLU N . 6888 1 493 . 1 1 84 84 GLY H H 1 9.218 0.003 . 1 . . . . 75 GLY H . 6888 1 494 . 1 1 84 84 GLY HA2 H 1 4.944 0.003 . 2 . . . . 75 GLY HA2 . 6888 1 495 . 1 1 84 84 GLY HA3 H 1 3.380 0.001 . 2 . . . . 75 GLY HA3 . 6888 1 496 . 1 1 84 84 GLY N N 15 116.113 0.100 . 1 . . . . 75 GLY N . 6888 1 497 . 1 1 85 85 PHE H H 1 9.436 0.004 . 1 . . . . 76 PHE H . 6888 1 498 . 1 1 85 85 PHE HA H 1 5.391 0.006 . 1 . . . . 76 PHE HA . 6888 1 499 . 1 1 85 85 PHE HB2 H 1 3.089 0.002 . 2 . . . . 76 PHE HB2 . 6888 1 500 . 1 1 85 85 PHE HB3 H 1 2.708 0.005 . 2 . . . . 76 PHE HB3 . 6888 1 501 . 1 1 85 85 PHE HD1 H 1 7.351 0.050 . 1 . . . . 76 PHE HD1 . 6888 1 502 . 1 1 85 85 PHE HD2 H 1 7.351 0.050 . 1 . . . . 76 PHE HD2 . 6888 1 503 . 1 1 85 85 PHE HE1 H 1 7.351 0.050 . 1 . . . . 76 PHE HE1 . 6888 1 504 . 1 1 85 85 PHE HE2 H 1 7.351 0.050 . 1 . . . . 76 PHE HE2 . 6888 1 505 . 1 1 85 85 PHE N N 15 124.338 0.100 . 1 . . . . 76 PHE N . 6888 1 506 . 1 1 86 86 LEU H H 1 9.398 0.003 . 1 . . . . 77 LEU H . 6888 1 507 . 1 1 86 86 LEU HA H 1 5.014 0.003 . 1 . . . . 77 LEU HA . 6888 1 508 . 1 1 86 86 LEU HB2 H 1 2.198 0.050 . 2 . . . . 77 LEU HB2 . 6888 1 509 . 1 1 86 86 LEU HB3 H 1 1.881 0.005 . 2 . . . . 77 LEU HB3 . 6888 1 510 . 1 1 86 86 LEU HG H 1 1.807 0.050 . 1 . . . . 77 LEU HG . 6888 1 511 . 1 1 86 86 LEU HD11 H 1 1.080 0.050 . 2 . . . . 77 LEU QD1 . 6888 1 512 . 1 1 86 86 LEU HD12 H 1 1.080 0.050 . 2 . . . . 77 LEU QD1 . 6888 1 513 . 1 1 86 86 LEU HD13 H 1 1.080 0.050 . 2 . . . . 77 LEU QD1 . 6888 1 514 . 1 1 86 86 LEU HD21 H 1 0.818 0.050 . 2 . . . . 77 LEU QD2 . 6888 1 515 . 1 1 86 86 LEU HD22 H 1 0.818 0.050 . 2 . . . . 77 LEU QD2 . 6888 1 516 . 1 1 86 86 LEU HD23 H 1 0.818 0.050 . 2 . . . . 77 LEU QD2 . 6888 1 517 . 1 1 86 86 LEU N N 15 122.025 0.100 . 1 . . . . 77 LEU N . 6888 1 518 . 1 1 87 87 PHE H H 1 8.089 0.002 . 1 . . . . 78 PHE H . 6888 1 519 . 1 1 87 87 PHE HA H 1 4.124 0.003 . 1 . . . . 78 PHE HA . 6888 1 520 . 1 1 88 88 ASP H H 1 7.350 0.002 . 1 . . . . 79 ASP H . 6888 1 521 . 1 1 88 88 ASP HA H 1 4.321 0.050 . 1 . . . . 79 ASP HA . 6888 1 522 . 1 1 88 88 ASP HB2 H 1 2.979 0.006 . 2 . . . . 79 ASP HB2 . 6888 1 523 . 1 1 88 88 ASP HB3 H 1 2.215 0.004 . 2 . . . . 79 ASP HB3 . 6888 1 524 . 1 1 88 88 ASP N N 15 116.114 0.100 . 1 . . . . 79 ASP N . 6888 1 525 . 1 1 89 89 GLY H H 1 8.295 0.002 . 1 . . . . 80 GLY H . 6888 1 526 . 1 1 89 89 GLY HA2 H 1 4.358 0.050 . 2 . . . . 80 GLY HA2 . 6888 1 527 . 1 1 89 89 GLY HA3 H 1 3.721 0.006 . 2 . . . . 80 GLY HA3 . 6888 1 528 . 1 1 89 89 GLY N N 15 108.403 0.100 . 1 . . . . 80 GLY N . 6888 1 529 . 1 1 90 90 THR H H 1 8.092 0.001 . 1 . . . . 81 THR H . 6888 1 530 . 1 1 90 90 THR HA H 1 4.125 0.050 . 1 . . . . 81 THR HA . 6888 1 531 . 1 1 90 90 THR HG21 H 1 1.203 0.050 . 1 . . . . 81 THR QG2 . 6888 1 532 . 1 1 90 90 THR HG22 H 1 1.203 0.050 . 1 . . . . 81 THR QG2 . 6888 1 533 . 1 1 90 90 THR HG23 H 1 1.203 0.050 . 1 . . . . 81 THR QG2 . 6888 1 534 . 1 1 90 90 THR N N 15 117.141 0.100 . 1 . . . . 81 THR N . 6888 1 535 . 1 1 92 92 TRP H H 1 9.013 0.004 . 1 . . . . 83 TRP H . 6888 1 536 . 1 1 92 92 TRP HA H 1 4.336 0.003 . 1 . . . . 83 TRP HA . 6888 1 537 . 1 1 92 92 TRP HB2 H 1 2.893 0.001 . 2 . . . . 83 TRP HB2 . 6888 1 538 . 1 1 92 92 TRP HB3 H 1 2.788 0.010 . 2 . . . . 83 TRP HB3 . 6888 1 539 . 1 1 92 92 TRP HD1 H 1 6.918 0.015 . 1 . . . . 83 TRP HD1 . 6888 1 540 . 1 1 92 92 TRP HE1 H 1 10.325 0.050 . 1 . . . . 83 TRP HE1 . 6888 1 541 . 1 1 92 92 TRP HZ2 H 1 7.425 0.050 . 1 . . . . 83 TRP HZ2 . 6888 1 542 . 1 1 92 92 TRP N N 15 129.479 0.100 . 1 . . . . 83 TRP N . 6888 1 543 . 1 1 92 92 TRP NE1 N 15 130.764 0.100 . 1 . . . . 83 TRP NE1 . 6888 1 544 . 1 1 93 93 GLY H H 1 7.183 0.008 . 1 . . . . 84 GLY H . 6888 1 545 . 1 1 93 93 GLY HA2 H 1 3.923 0.007 . 2 . . . . 84 GLY HA2 . 6888 1 546 . 1 1 93 93 GLY HA3 H 1 3.537 0.012 . 2 . . . . 84 GLY HA3 . 6888 1 547 . 1 1 93 93 GLY N N 15 102.748 0.100 . 1 . . . . 84 GLY N . 6888 1 548 . 1 1 94 94 THR H H 1 8.444 0.003 . 1 . . . . 85 THR H . 6888 1 549 . 1 1 94 94 THR HA H 1 4.268 0.002 . 1 . . . . 85 THR HA . 6888 1 550 . 1 1 94 94 THR HB H 1 3.782 0.002 . 1 . . . . 85 THR HB . 6888 1 551 . 1 1 94 94 THR HG21 H 1 0.925 0.011 . 1 . . . . 85 THR QG2 . 6888 1 552 . 1 1 94 94 THR HG22 H 1 0.925 0.011 . 1 . . . . 85 THR QG2 . 6888 1 553 . 1 1 94 94 THR HG23 H 1 0.925 0.011 . 1 . . . . 85 THR QG2 . 6888 1 554 . 1 1 94 94 THR N N 15 119.197 0.100 . 1 . . . . 85 THR N . 6888 1 555 . 1 1 95 95 VAL H H 1 9.049 0.001 . 1 . . . . 86 VAL H . 6888 1 556 . 1 1 95 95 VAL HA H 1 3.742 0.005 . 1 . . . . 86 VAL HA . 6888 1 557 . 1 1 95 95 VAL HB H 1 0.216 0.006 . 1 . . . . 86 VAL HB . 6888 1 558 . 1 1 95 95 VAL HG11 H 1 0.484 0.006 . 2 . . . . 86 VAL QG1 . 6888 1 559 . 1 1 95 95 VAL HG12 H 1 0.484 0.006 . 2 . . . . 86 VAL QG1 . 6888 1 560 . 1 1 95 95 VAL HG13 H 1 0.484 0.006 . 2 . . . . 86 VAL QG1 . 6888 1 561 . 1 1 95 95 VAL HG21 H 1 0.186 0.012 . 2 . . . . 86 VAL QG2 . 6888 1 562 . 1 1 95 95 VAL HG22 H 1 0.186 0.012 . 2 . . . . 86 VAL QG2 . 6888 1 563 . 1 1 95 95 VAL HG23 H 1 0.186 0.012 . 2 . . . . 86 VAL QG2 . 6888 1 564 . 1 1 95 95 VAL N N 15 129.992 0.100 . 1 . . . . 86 VAL N . 6888 1 565 . 1 1 96 96 ASP H H 1 8.365 0.050 . 1 . . . . 87 ASP H . 6888 1 566 . 1 1 96 96 ASP HA H 1 4.805 0.002 . 1 . . . . 87 ASP HA . 6888 1 567 . 1 1 96 96 ASP HB2 H 1 2.995 0.007 . 2 . . . . 87 ASP HB2 . 6888 1 568 . 1 1 96 96 ASP HB3 H 1 2.321 0.002 . 2 . . . . 87 ASP HB3 . 6888 1 569 . 1 1 96 96 ASP N N 15 125.881 0.100 . 1 . . . . 87 ASP N . 6888 1 570 . 1 1 97 97 CYS H H 1 9.175 0.050 . 1 . . . . 88 CYS H . 6888 1 571 . 1 1 97 97 CYS HA H 1 4.992 0.009 . 1 . . . . 88 CYS HA . 6888 1 572 . 1 1 97 97 CYS HB2 H 1 3.876 0.005 . 2 . . . . 88 CYS HB2 . 6888 1 573 . 1 1 97 97 CYS HB3 H 1 2.771 0.006 . 2 . . . . 88 CYS HB3 . 6888 1 574 . 1 1 97 97 CYS N N 15 122.538 0.100 . 1 . . . . 88 CYS N . 6888 1 575 . 1 1 98 98 THR H H 1 9.243 0.003 . 1 . . . . 89 THR H . 6888 1 576 . 1 1 98 98 THR HA H 1 4.524 0.050 . 1 . . . . 89 THR HA . 6888 1 577 . 1 1 98 98 THR HB H 1 4.300 0.006 . 1 . . . . 89 THR HB . 6888 1 578 . 1 1 98 98 THR HG21 H 1 1.214 0.010 . 1 . . . . 89 THR QG2 . 6888 1 579 . 1 1 98 98 THR HG22 H 1 1.214 0.010 . 1 . . . . 89 THR QG2 . 6888 1 580 . 1 1 98 98 THR HG23 H 1 1.214 0.010 . 1 . . . . 89 THR QG2 . 6888 1 581 . 1 1 98 98 THR N N 15 114.314 0.100 . 1 . . . . 89 THR N . 6888 1 582 . 1 1 99 99 THR H H 1 7.527 0.006 . 1 . . . . 90 THR H . 6888 1 583 . 1 1 99 99 THR HA H 1 4.522 0.050 . 1 . . . . 90 THR HA . 6888 1 584 . 1 1 99 99 THR HB H 1 4.286 0.050 . 1 . . . . 90 THR HB . 6888 1 585 . 1 1 99 99 THR HG21 H 1 1.199 0.050 . 1 . . . . 90 THR QG2 . 6888 1 586 . 1 1 99 99 THR HG22 H 1 1.199 0.050 . 1 . . . . 90 THR QG2 . 6888 1 587 . 1 1 99 99 THR HG23 H 1 1.199 0.050 . 1 . . . . 90 THR QG2 . 6888 1 588 . 1 1 99 99 THR N N 15 112.148 0.001 . 1 . . . . 90 THR N . 6888 1 589 . 1 1 100 100 ALA H H 1 8.391 0.004 . 1 . . . . 91 ALA H . 6888 1 590 . 1 1 100 100 ALA HA H 1 4.535 0.014 . 1 . . . . 91 ALA HA . 6888 1 591 . 1 1 100 100 ALA HB1 H 1 1.235 0.002 . 1 . . . . 91 ALA QB . 6888 1 592 . 1 1 100 100 ALA HB2 H 1 1.235 0.002 . 1 . . . . 91 ALA QB . 6888 1 593 . 1 1 100 100 ALA HB3 H 1 1.235 0.002 . 1 . . . . 91 ALA QB . 6888 1 594 . 1 1 100 100 ALA N N 15 126.651 0.100 . 1 . . . . 91 ALA N . 6888 1 595 . 1 1 101 101 ALA H H 1 8.291 0.004 . 1 . . . . 92 ALA H . 6888 1 596 . 1 1 101 101 ALA HA H 1 4.718 0.004 . 1 . . . . 92 ALA HA . 6888 1 597 . 1 1 101 101 ALA HB1 H 1 1.513 0.004 . 1 . . . . 92 ALA QB . 6888 1 598 . 1 1 101 101 ALA HB2 H 1 1.513 0.004 . 1 . . . . 92 ALA QB . 6888 1 599 . 1 1 101 101 ALA HB3 H 1 1.513 0.004 . 1 . . . . 92 ALA QB . 6888 1 600 . 1 1 101 101 ALA N N 15 122.539 0.001 . 1 . . . . 92 ALA N . 6888 1 601 . 1 1 102 102 CYS H H 1 9.352 0.004 . 1 . . . . 93 CYS H . 6888 1 602 . 1 1 102 102 CYS HA H 1 5.200 0.002 . 1 . . . . 93 CYS HA . 6888 1 603 . 1 1 102 102 CYS HB2 H 1 3.902 0.003 . 2 . . . . 93 CYS HB2 . 6888 1 604 . 1 1 102 102 CYS HB3 H 1 3.261 0.007 . 2 . . . . 93 CYS HB3 . 6888 1 605 . 1 1 102 102 CYS N N 15 122.538 0.100 . 1 . . . . 93 CYS N . 6888 1 606 . 1 1 103 103 GLN H H 1 9.374 0.001 . 1 . . . . 94 GLN H . 6888 1 607 . 1 1 103 103 GLN HA H 1 5.450 0.006 . 1 . . . . 94 GLN HA . 6888 1 608 . 1 1 103 103 GLN HB2 H 1 1.963 0.014 . 1 . . . . 94 GLN HB2 . 6888 1 609 . 1 1 103 103 GLN HB3 H 1 1.963 0.014 . 1 . . . . 94 GLN HB3 . 6888 1 610 . 1 1 103 103 GLN HG2 H 1 2.055 0.050 . 2 . . . . 94 GLN HG2 . 6888 1 611 . 1 1 103 103 GLN HG3 H 1 1.499 0.050 . 2 . . . . 94 GLN HG3 . 6888 1 612 . 1 1 103 103 GLN HE21 H 1 7.196 0.009 . 2 . . . . 94 GLN HE21 . 6888 1 613 . 1 1 103 103 GLN HE22 H 1 6.743 0.009 . 2 . . . . 94 GLN HE22 . 6888 1 614 . 1 1 103 103 GLN N N 15 117.399 0.100 . 1 . . . . 94 GLN N . 6888 1 615 . 1 1 103 103 GLN NE2 N 15 109.367 0.100 . 1 . . . . 94 GLN NE2 . 6888 1 616 . 1 1 104 104 VAL H H 1 8.910 0.014 . 1 . . . . 95 VAL H . 6888 1 617 . 1 1 104 104 VAL HA H 1 4.834 0.016 . 1 . . . . 95 VAL HA . 6888 1 618 . 1 1 104 104 VAL HB H 1 1.655 0.004 . 1 . . . . 95 VAL HB . 6888 1 619 . 1 1 104 104 VAL HG11 H 1 0.749 0.050 . 2 . . . . 95 VAL QG1 . 6888 1 620 . 1 1 104 104 VAL HG12 H 1 0.749 0.050 . 2 . . . . 95 VAL QG1 . 6888 1 621 . 1 1 104 104 VAL HG13 H 1 0.749 0.050 . 2 . . . . 95 VAL QG1 . 6888 1 622 . 1 1 104 104 VAL HG21 H 1 0.645 0.050 . 2 . . . . 95 VAL QG2 . 6888 1 623 . 1 1 104 104 VAL HG22 H 1 0.645 0.050 . 2 . . . . 95 VAL QG2 . 6888 1 624 . 1 1 104 104 VAL HG23 H 1 0.645 0.050 . 2 . . . . 95 VAL QG2 . 6888 1 625 . 1 1 104 104 VAL N N 15 120.996 0.100 . 1 . . . . 95 VAL N . 6888 1 626 . 1 1 105 105 GLY H H 1 8.332 0.007 . 1 . . . . 96 GLY H . 6888 1 627 . 1 1 105 105 GLY HA2 H 1 4.162 0.006 . 2 . . . . 96 GLY HA2 . 6888 1 628 . 1 1 105 105 GLY HA3 H 1 3.727 0.003 . 2 . . . . 96 GLY HA3 . 6888 1 629 . 1 1 105 105 GLY N N 15 111.744 0.100 . 1 . . . . 96 GLY N . 6888 1 630 . 1 1 106 106 LEU H H 1 8.020 0.001 . 1 . . . . 97 LEU H . 6888 1 631 . 1 1 106 106 LEU HA H 1 5.588 0.003 . 1 . . . . 97 LEU HA . 6888 1 632 . 1 1 106 106 LEU HB2 H 1 1.410 0.002 . 2 . . . . 97 LEU HB2 . 6888 1 633 . 1 1 106 106 LEU HB3 H 1 1.109 0.003 . 2 . . . . 97 LEU HB3 . 6888 1 634 . 1 1 106 106 LEU HG H 1 1.402 0.050 . 1 . . . . 97 LEU HG . 6888 1 635 . 1 1 106 106 LEU HD11 H 1 0.661 0.012 . 2 . . . . 97 LEU QD1 . 6888 1 636 . 1 1 106 106 LEU HD12 H 1 0.661 0.012 . 2 . . . . 97 LEU QD1 . 6888 1 637 . 1 1 106 106 LEU HD13 H 1 0.661 0.012 . 2 . . . . 97 LEU QD1 . 6888 1 638 . 1 1 106 106 LEU HD21 H 1 0.450 0.050 . 2 . . . . 97 LEU QD2 . 6888 1 639 . 1 1 106 106 LEU HD22 H 1 0.450 0.050 . 2 . . . . 97 LEU QD2 . 6888 1 640 . 1 1 106 106 LEU HD23 H 1 0.450 0.050 . 2 . . . . 97 LEU QD2 . 6888 1 641 . 1 1 106 106 LEU N N 15 117.271 0.001 . 1 . . . . 97 LEU N . 6888 1 642 . 1 1 107 107 SER H H 1 8.651 0.001 . 1 . . . . 98 SER H . 6888 1 643 . 1 1 107 107 SER HA H 1 5.108 0.001 . 1 . . . . 98 SER HA . 6888 1 644 . 1 1 107 107 SER HB2 H 1 3.460 0.013 . 1 . . . . 98 SER HB2 . 6888 1 645 . 1 1 107 107 SER HB3 H 1 3.460 0.013 . 1 . . . . 98 SER HB3 . 6888 1 646 . 1 1 107 107 SER N N 15 113.029 0.100 . 1 . . . . 98 SER N . 6888 1 647 . 1 1 108 108 ASP H H 1 9.042 0.003 . 1 . . . . 99 ASP H . 6888 1 648 . 1 1 108 108 ASP HA H 1 4.746 0.010 . 1 . . . . 99 ASP HA . 6888 1 649 . 1 1 108 108 ASP HB2 H 1 2.888 0.005 . 2 . . . . 99 ASP HB2 . 6888 1 650 . 1 1 108 108 ASP HB3 H 1 2.168 0.007 . 2 . . . . 99 ASP HB3 . 6888 1 651 . 1 1 108 108 ASP N N 15 127.166 0.002 . 1 . . . . 99 ASP N . 6888 1 652 . 1 1 109 109 ALA H H 1 8.567 0.008 . 1 . . . . 100 ALA H . 6888 1 653 . 1 1 109 109 ALA HA H 1 4.085 0.012 . 1 . . . . 100 ALA HA . 6888 1 654 . 1 1 109 109 ALA HB1 H 1 1.389 0.015 . 1 . . . . 100 ALA QB . 6888 1 655 . 1 1 109 109 ALA HB2 H 1 1.389 0.015 . 1 . . . . 100 ALA QB . 6888 1 656 . 1 1 109 109 ALA HB3 H 1 1.389 0.015 . 1 . . . . 100 ALA QB . 6888 1 657 . 1 1 109 109 ALA N N 15 120.226 0.100 . 1 . . . . 100 ALA N . 6888 1 658 . 1 1 110 110 ALA H H 1 7.995 0.005 . 1 . . . . 101 ALA H . 6888 1 659 . 1 1 110 110 ALA HA H 1 4.451 0.017 . 1 . . . . 101 ALA HA . 6888 1 660 . 1 1 110 110 ALA HB1 H 1 1.402 0.005 . 1 . . . . 101 ALA QB . 6888 1 661 . 1 1 110 110 ALA HB2 H 1 1.402 0.005 . 1 . . . . 101 ALA QB . 6888 1 662 . 1 1 110 110 ALA HB3 H 1 1.402 0.005 . 1 . . . . 101 ALA QB . 6888 1 663 . 1 1 110 110 ALA N N 15 119.327 0.100 . 1 . . . . 101 ALA N . 6888 1 664 . 1 1 111 111 GLY H H 1 8.033 0.001 . 1 . . . . 102 GLY H . 6888 1 665 . 1 1 111 111 GLY HA2 H 1 4.035 0.013 . 2 . . . . 102 GLY HA2 . 6888 1 666 . 1 1 111 111 GLY HA3 H 1 3.677 0.004 . 2 . . . . 102 GLY HA3 . 6888 1 667 . 1 1 111 111 GLY N N 15 107.890 0.100 . 1 . . . . 102 GLY N . 6888 1 668 . 1 1 112 112 ASN H H 1 8.796 0.004 . 1 . . . . 103 ASN H . 6888 1 669 . 1 1 112 112 ASN HA H 1 5.023 0.050 . 1 . . . . 103 ASN HA . 6888 1 670 . 1 1 112 112 ASN HB2 H 1 3.129 0.007 . 2 . . . . 103 ASN HB2 . 6888 1 671 . 1 1 112 112 ASN HB3 H 1 2.695 0.008 . 2 . . . . 103 ASN HB3 . 6888 1 672 . 1 1 112 112 ASN HD21 H 1 8.258 0.001 . 2 . . . . 103 ASN HD21 . 6888 1 673 . 1 1 112 112 ASN HD22 H 1 6.957 0.004 . 2 . . . . 103 ASN HD22 . 6888 1 674 . 1 1 112 112 ASN N N 15 120.130 0.100 . 1 . . . . 103 ASN N . 6888 1 675 . 1 1 112 112 ASN ND2 N 15 117.141 0.100 . 1 . . . . 103 ASN ND2 . 6888 1 676 . 1 1 113 113 GLY H H 1 8.012 0.003 . 1 . . . . 104 GLY H . 6888 1 677 . 1 1 113 113 GLY HA2 H 1 4.694 0.007 . 2 . . . . 104 GLY HA2 . 6888 1 678 . 1 1 113 113 GLY HA3 H 1 3.891 0.050 . 2 . . . . 104 GLY HA3 . 6888 1 679 . 1 1 113 113 GLY N N 15 106.733 0.100 . 1 . . . . 104 GLY N . 6888 1 680 . 1 1 115 115 GLU H H 1 8.609 0.001 . 1 . . . . 106 GLU H . 6888 1 681 . 1 1 115 115 GLU HA H 1 4.207 0.003 . 1 . . . . 106 GLU HA . 6888 1 682 . 1 1 115 115 GLU HB2 H 1 2.008 0.014 . 1 . . . . 106 GLU HB2 . 6888 1 683 . 1 1 115 115 GLU HB3 H 1 2.008 0.014 . 1 . . . . 106 GLU HB3 . 6888 1 684 . 1 1 115 115 GLU HG2 H 1 2.524 0.007 . 1 . . . . 106 GLU HG2 . 6888 1 685 . 1 1 115 115 GLU HG3 H 1 2.524 0.007 . 1 . . . . 106 GLU HG3 . 6888 1 686 . 1 1 115 115 GLU N N 15 121.767 0.100 . 1 . . . . 106 GLU N . 6888 1 687 . 1 1 116 116 GLY H H 1 8.651 0.002 . 1 . . . . 107 GLY H . 6888 1 688 . 1 1 116 116 GLY HA2 H 1 4.088 0.002 . 2 . . . . 107 GLY HA2 . 6888 1 689 . 1 1 116 116 GLY HA3 H 1 3.539 0.050 . 2 . . . . 107 GLY HA3 . 6888 1 690 . 1 1 116 116 GLY N N 15 109.946 0.100 . 1 . . . . 107 GLY N . 6888 1 691 . 1 1 117 117 VAL H H 1 8.728 0.001 . 1 . . . . 108 VAL H . 6888 1 692 . 1 1 117 117 VAL HA H 1 4.086 0.050 . 1 . . . . 108 VAL HA . 6888 1 693 . 1 1 117 117 VAL HB H 1 1.897 0.050 . 1 . . . . 108 VAL HB . 6888 1 694 . 1 1 117 117 VAL HG11 H 1 1.036 0.050 . 2 . . . . 108 VAL QG1 . 6888 1 695 . 1 1 117 117 VAL HG12 H 1 1.036 0.050 . 2 . . . . 108 VAL QG1 . 6888 1 696 . 1 1 117 117 VAL HG13 H 1 1.036 0.050 . 2 . . . . 108 VAL QG1 . 6888 1 697 . 1 1 117 117 VAL HG21 H 1 0.861 0.050 . 2 . . . . 108 VAL QG2 . 6888 1 698 . 1 1 117 117 VAL HG22 H 1 0.861 0.050 . 2 . . . . 108 VAL QG2 . 6888 1 699 . 1 1 117 117 VAL HG23 H 1 0.861 0.050 . 2 . . . . 108 VAL QG2 . 6888 1 700 . 1 1 117 117 VAL N N 15 122.024 0.100 . 1 . . . . 108 VAL N . 6888 1 701 . 1 1 118 118 ALA H H 1 8.541 0.004 . 1 . . . . 109 ALA H . 6888 1 702 . 1 1 118 118 ALA HA H 1 4.474 0.005 . 1 . . . . 109 ALA HA . 6888 1 703 . 1 1 118 118 ALA HB1 H 1 1.508 0.050 . 1 . . . . 109 ALA QB . 6888 1 704 . 1 1 118 118 ALA HB2 H 1 1.508 0.050 . 1 . . . . 109 ALA QB . 6888 1 705 . 1 1 118 118 ALA HB3 H 1 1.508 0.050 . 1 . . . . 109 ALA QB . 6888 1 706 . 1 1 118 118 ALA N N 15 130.506 0.100 . 1 . . . . 109 ALA N . 6888 1 707 . 1 1 119 119 ILE H H 1 7.741 0.005 . 1 . . . . 110 ILE H . 6888 1 708 . 1 1 119 119 ILE HA H 1 5.431 0.009 . 1 . . . . 110 ILE HA . 6888 1 709 . 1 1 119 119 ILE HB H 1 1.484 0.050 . 1 . . . . 110 ILE HB . 6888 1 710 . 1 1 119 119 ILE HG12 H 1 1.415 0.050 . 2 . . . . 110 ILE HG12 . 6888 1 711 . 1 1 119 119 ILE HG13 H 1 0.760 0.050 . 2 . . . . 110 ILE HG13 . 6888 1 712 . 1 1 119 119 ILE HG21 H 1 0.813 0.050 . 1 . . . . 110 ILE QG2 . 6888 1 713 . 1 1 119 119 ILE HG22 H 1 0.813 0.050 . 1 . . . . 110 ILE QG2 . 6888 1 714 . 1 1 119 119 ILE HG23 H 1 0.813 0.050 . 1 . . . . 110 ILE QG2 . 6888 1 715 . 1 1 119 119 ILE HD11 H 1 0.718 0.050 . 1 . . . . 110 ILE QD1 . 6888 1 716 . 1 1 119 119 ILE HD12 H 1 0.718 0.050 . 1 . . . . 110 ILE QD1 . 6888 1 717 . 1 1 119 119 ILE HD13 H 1 0.718 0.050 . 1 . . . . 110 ILE QD1 . 6888 1 718 . 1 1 119 119 ILE N N 15 112.515 0.100 . 1 . . . . 110 ILE N . 6888 1 719 . 1 1 120 120 SER H H 1 8.064 0.005 . 1 . . . . 111 SER H . 6888 1 720 . 1 1 120 120 SER HA H 1 5.059 0.006 . 1 . . . . 111 SER HA . 6888 1 721 . 1 1 120 120 SER HB2 H 1 3.905 0.008 . 1 . . . . 111 SER HB2 . 6888 1 722 . 1 1 120 120 SER HB3 H 1 3.905 0.008 . 1 . . . . 111 SER HB3 . 6888 1 723 . 1 1 120 120 SER N N 15 113.961 0.100 . 1 . . . . 111 SER N . 6888 1 724 . 1 1 121 121 PHE H H 1 9.065 0.004 . 1 . . . . 112 PHE H . 6888 1 725 . 1 1 121 121 PHE HA H 1 4.688 0.010 . 1 . . . . 112 PHE HA . 6888 1 726 . 1 1 121 121 PHE HB2 H 1 3.196 0.003 . 2 . . . . 112 PHE HB2 . 6888 1 727 . 1 1 121 121 PHE HB3 H 1 2.594 0.004 . 2 . . . . 112 PHE HB3 . 6888 1 728 . 1 1 121 121 PHE HD1 H 1 6.948 0.050 . 1 . . . . 112 PHE HD1 . 6888 1 729 . 1 1 121 121 PHE HD2 H 1 6.948 0.050 . 1 . . . . 112 PHE HD2 . 6888 1 730 . 1 1 121 121 PHE N N 15 121.383 0.100 . 1 . . . . 112 PHE N . 6888 1 731 . 1 1 122 122 ASN H H 1 8.386 0.011 . 1 . . . . 113 ASN H . 6888 1 732 . 1 1 122 122 ASN HA H 1 4.501 0.014 . 1 . . . . 113 ASN HA . 6888 1 733 . 1 1 122 122 ASN HB2 H 1 2.692 0.008 . 1 . . . . 113 ASN HB2 . 6888 1 734 . 1 1 122 122 ASN HB3 H 1 2.692 0.008 . 1 . . . . 113 ASN HB3 . 6888 1 735 . 1 1 122 122 ASN HD21 H 1 7.348 0.010 . 2 . . . . 113 ASN HD21 . 6888 1 736 . 1 1 122 122 ASN HD22 H 1 6.698 0.001 . 2 . . . . 113 ASN HD22 . 6888 1 737 . 1 1 122 122 ASN N N 15 124.596 0.100 . 1 . . . . 113 ASN N . 6888 1 738 . 1 1 122 122 ASN ND2 N 15 111.744 0.100 . 1 . . . . 113 ASN ND2 . 6888 1 stop_ save_