data_25005 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25005 _Entry.Title ; THREE-DIMENSIONAL STRUCTURE OF CAP-GLY DOMAIN ASSEMBLED ON MICROTUBULES DETERMINED BY MAS NMR SPECTROSCOPY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-06-08 _Entry.Accession_date 2014-06-08 _Entry.Last_release_date 2015-10-30 _Entry.Original_release_date 2015-10-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Si Yan . . . 25005 2 Tatyana Polenova . . . 25005 3 John Williams . C. . 25005 4 Guangjin Hou . . . 25005 5 Huilan Zhang . . . 25005 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25005 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'structure of CAP-Gly domain assembled on microtubules' . 25005 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25005 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 243 25005 '15N chemical shifts' 69 25005 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 . . 2015-10-30 . original BMRB . 25005 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17937 'CAP-Gly Domain of Mammalian Dynactin' 25005 BMRB 19025 'CAP-Gly Domain of Mammalian at 19.9 T' 25005 BMRB 19031 'p150Glued CAP-Gly Domain in complex with EB1 at 19.9 T' 25005 PDB 1TXQ . 25005 PDB 2HKQ . 25005 PDB 2HQH . 25005 PDB 2MPX 'BMRB Entry Tracking System' 25005 PDB 2m02 . 25005 PDB 3E2U . 25005 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25005 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; THREE-DIMENSIONAL STRUCTURE OF CAP-GLY DOMAIN ASSEMBLED ON MICROTUBULES DETERMINED BY MAS NMR SPECTROSCOPY ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Si Yan . . . 25005 1 2 Tatyana Polenova . . . 25005 1 3 John Williams . . . 25005 1 4 Huilan Zhang . . . 25005 1 5 Guangjin Hou . . . 25005 1 6 Shubbir Ahmed . . . 25005 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25005 _Assembly.ID 1 _Assembly.Name 'CAP-GLY DOMAIN' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CAP-Gly 1 $CAP-Gly A . yes native no no . . 'The GTP and taxol are used for microtubule polymerization and stabilization' 25005 1 2 'Bovine Alpha Tubulin' 2 $Bovine_Alpha_Tubulin A . no native no no . . 'The GTP and taxol are used for microtubule polymerization and stabilization' 25005 1 3 'Bovine Beta Tubulin' 3 $Bovine_Beta_Tubulin A . no native no no . . 'The GTP and taxol are used for microtubule polymerization and stabilization' 25005 1 4 Taxol 4 $entity_TA1 A . no native no no . . 'The GTP and taxol are used for microtubule polymerization and stabilization' 25005 1 5 GTP 5 $entity_GTP A . no native no no . . 'The GTP and taxol are used for microtubule polymerization and stabilization' 25005 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CAP-Gly _Entity.Sf_category entity _Entity.Sf_framecode CAP-Gly _Entity.Entry_ID 25005 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CAP-Gly _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; STEASARPLRVGSRVEVIGK GHRGTVAYVGATLFATGKWV GVILDEAKGKNDGTVQGRKY FTCDEGHGIFVRQSQIQVFE DGADTTSPE ; _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7572.696 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17937 . CAP-Gly . . . . . 98.88 88 100.00 100.00 9.76e-56 . . . . 25005 1 2 no BMRB 17938 . CAP-Gly . . . . . 98.88 88 100.00 100.00 9.76e-56 . . . . 25005 1 3 no BMRB 19025 . CAP-Gly . . . . . 100.00 89 100.00 100.00 2.00e-56 . . . . 25005 1 4 no BMRB 19031 . CAP-Gly . . . . . 100.00 89 100.00 100.00 2.00e-56 . . . . 25005 1 5 no PDB 1TXQ . "Crystal Structure Of The Eb1 C-Terminal Domain Complexed With The Cap-Gly Domain Of P150glued" . . . . . 100.00 93 98.88 98.88 7.72e-56 . . . . 25005 1 6 no PDB 2HKN . "Crystal Structure Of The Cap-Gly Domain Of Human Dynactin-1 (P150- Glued)" . . . . . 100.00 97 98.88 98.88 1.00e-55 . . . . 25005 1 7 no PDB 2HKQ . "Crystal Structure Of The C-Terminal Domain Of Human Eb1 In Complex With The Cap-Gly Domain Of Human Dynactin-1 (P150-Glued)" . . . . . 100.00 97 98.88 98.88 1.00e-55 . . . . 25005 1 8 no PDB 2HL3 . "Crystal Structure Of The A49m Mutant Cap-gly Domain Of Human Dynactin- 1 (p150-glued) In Complex With Human Eb1 C-terminal Hexa" . . . . . 100.00 97 97.75 97.75 3.78e-55 . . . . 25005 1 9 no PDB 2HL5 . "Crystal Structure Of The C-Terminal Domain Of Human Eb1 In Complex With The A49m Mutant Cap-Gly Domain Of Human Dynactin-1 (P15" . . . . . 100.00 97 97.75 97.75 3.78e-55 . . . . 25005 1 10 no PDB 2HQH . "Crystal Structure Of P150glued And Clip-170" . . . . . 100.00 93 98.88 98.88 7.72e-56 . . . . 25005 1 11 no PDB 2M02 . "3d Structure Of Cap-gly Domain Of Mammalian Dynactin Determined By Magic Angle Spinning Nmr Spectroscopy" . . . . . 100.00 89 100.00 100.00 2.00e-56 . . . . 25005 1 12 no PDB 2MPX . "Three-dimensional Structure Of Cap-gly Domain Assembled On Microtubules Determined By Mas Nmr Spectroscopy" . . . . . 78.65 70 100.00 100.00 6.36e-42 . . . . 25005 1 13 no PDB 3E2U . "Crystal Structure Of The Zink-Knuckle 2 Domain Of Human Clip-170 In Complex With Cap-Gly Domain Of Human Dynactin-1 (P150-Glued" . . . . . 100.00 97 98.88 98.88 1.00e-55 . . . . 25005 1 14 no PDB 3TQ7 . "Eb1cEB3C HETERODIMER IN COMPLEX WITH THE CAP-Gly Domain Of P150glued" . . . . . 79.78 71 98.59 98.59 1.25e-41 . . . . 25005 1 15 no DBJ BAE34241 . "unnamed protein product [Mus musculus]" . . . . . 100.00 1243 100.00 100.00 7.64e-52 . . . . 25005 1 16 no DBJ BAE37079 . "unnamed protein product [Mus musculus]" . . . . . 100.00 395 100.00 100.00 5.84e-57 . . . . 25005 1 17 no DBJ BAE42418 . "unnamed protein product [Mus musculus]" . . . . . 100.00 1239 100.00 100.00 1.22e-51 . . . . 25005 1 18 no DBJ BAE42912 . "unnamed protein product [Mus musculus]" . . . . . 100.00 1239 100.00 100.00 9.78e-52 . . . . 25005 1 19 no DBJ BAE87998 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 409 98.88 98.88 6.18e-56 . . . . 25005 1 20 no EMBL CAA44091 . "150K dynein-associated polypeptide [Rattus norvegicus]" . . . . . 100.00 1280 100.00 100.00 1.18e-51 . . . . 25005 1 21 no EMBL CAA67333 . "dynactin [Homo sapiens]" . . . . . 100.00 1263 98.88 98.88 5.98e-51 . . . . 25005 1 22 no EMBL CAE45882 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 1278 98.88 98.88 8.70e-51 . . . . 25005 1 23 no EMBL CAH10572 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 890 98.88 98.88 2.49e-51 . . . . 25005 1 24 no EMBL CAH10575 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 890 98.88 98.88 2.62e-51 . . . . 25005 1 25 no GB AAB57773 . "dynactin1 [Mus musculus]" . . . . . 100.00 1281 100.00 100.00 1.94e-51 . . . . 25005 1 26 no GB AAD03694 . "dynactin 1 [Homo sapiens]" . . . . . 100.00 1261 98.88 98.88 5.79e-51 . . . . 25005 1 27 no GB AAD55811 . "dynactin 1 p150 isoform [Homo sapiens]" . . . . . 100.00 1278 98.88 98.88 7.89e-51 . . . . 25005 1 28 no GB AAH66061 . "Dctn1 protein [Mus musculus]" . . . . . 100.00 1264 98.88 98.88 4.06e-50 . . . . 25005 1 29 no GB AAI42510 . "DCTN1 protein [Bos taurus]" . . . . . 100.00 1239 98.88 98.88 4.49e-51 . . . . 25005 1 30 no REF NP_001092404 . "dynactin subunit 1 [Bos taurus]" . . . . . 100.00 1239 98.88 98.88 4.49e-51 . . . . 25005 1 31 no REF NP_001127253 . "dynactin subunit 1 [Pongo abelii]" . . . . . 66.29 233 100.00 100.00 5.34e-35 . . . . 25005 1 32 no REF NP_001128512 . "dynactin subunit 1 isoform 3 [Homo sapiens]" . . . . . 100.00 1253 98.88 98.88 4.60e-51 . . . . 25005 1 33 no REF NP_001177765 . "dynactin subunit 1 isoform 5 [Homo sapiens]" . . . . . 100.00 1236 98.88 98.88 4.47e-51 . . . . 25005 1 34 no REF NP_001177766 . "dynactin subunit 1 isoform 6 [Homo sapiens]" . . . . . 100.00 1271 98.88 98.88 6.48e-51 . . . . 25005 1 35 no SP O08788 . "RecName: Full=Dynactin subunit 1; AltName: Full=150 kDa dynein-associated polypeptide; AltName: Full=DAP-150; Short=DP-150; Alt" . . . . . 100.00 1281 100.00 100.00 1.85e-51 . . . . 25005 1 36 no SP P28023 . "RecName: Full=Dynactin subunit 1; AltName: Full=150 kDa dynein-associated polypeptide; AltName: Full=DAP-150; Short=DP-150; Alt" . . . . . 100.00 1280 100.00 100.00 1.18e-51 . . . . 25005 1 37 no SP Q14203 . "RecName: Full=Dynactin subunit 1; AltName: Full=150 kDa dynein-associated polypeptide; AltName: Full=DAP-150; Short=DP-150; Alt" . . . . . 100.00 1278 98.88 98.88 7.89e-51 . . . . 25005 1 38 no TPG DAA24857 . "TPA: dynactin 1 [Bos taurus]" . . . . . 100.00 1239 98.88 98.88 4.49e-51 . . . . 25005 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 19 SER . 25005 1 2 20 THR . 25005 1 3 21 GLU . 25005 1 4 22 ALA . 25005 1 5 23 SER . 25005 1 6 24 ALA . 25005 1 7 25 ARG . 25005 1 8 26 PRO . 25005 1 9 27 LEU . 25005 1 10 28 ARG . 25005 1 11 29 VAL . 25005 1 12 30 GLY . 25005 1 13 31 SER . 25005 1 14 32 ARG . 25005 1 15 33 VAL . 25005 1 16 34 GLU . 25005 1 17 35 VAL . 25005 1 18 36 ILE . 25005 1 19 37 GLY . 25005 1 20 38 LYS . 25005 1 21 39 GLY . 25005 1 22 40 HIS . 25005 1 23 41 ARG . 25005 1 24 42 GLY . 25005 1 25 43 THR . 25005 1 26 44 VAL . 25005 1 27 45 ALA . 25005 1 28 46 TYR . 25005 1 29 47 VAL . 25005 1 30 48 GLY . 25005 1 31 49 ALA . 25005 1 32 50 THR . 25005 1 33 51 LEU . 25005 1 34 52 PHE . 25005 1 35 53 ALA . 25005 1 36 54 THR . 25005 1 37 55 GLY . 25005 1 38 56 LYS . 25005 1 39 57 TRP . 25005 1 40 58 VAL . 25005 1 41 59 GLY . 25005 1 42 60 VAL . 25005 1 43 61 ILE . 25005 1 44 62 LEU . 25005 1 45 63 ASP . 25005 1 46 64 GLU . 25005 1 47 65 ALA . 25005 1 48 66 LYS . 25005 1 49 67 GLY . 25005 1 50 68 LYS . 25005 1 51 69 ASN . 25005 1 52 70 ASP . 25005 1 53 71 GLY . 25005 1 54 72 THR . 25005 1 55 73 VAL . 25005 1 56 74 GLN . 25005 1 57 75 GLY . 25005 1 58 76 ARG . 25005 1 59 77 LYS . 25005 1 60 78 TYR . 25005 1 61 79 PHE . 25005 1 62 80 THR . 25005 1 63 81 CYS . 25005 1 64 82 ASP . 25005 1 65 83 GLU . 25005 1 66 84 GLY . 25005 1 67 85 HIS . 25005 1 68 86 GLY . 25005 1 69 87 ILE . 25005 1 70 88 PHE . 25005 1 71 89 VAL . 25005 1 72 90 ARG . 25005 1 73 91 GLN . 25005 1 74 92 SER . 25005 1 75 93 GLN . 25005 1 76 94 ILE . 25005 1 77 95 GLN . 25005 1 78 96 VAL . 25005 1 79 97 PHE . 25005 1 80 98 GLU . 25005 1 81 99 ASP . 25005 1 82 100 GLY . 25005 1 83 101 ALA . 25005 1 84 102 ASP . 25005 1 85 103 THR . 25005 1 86 104 THR . 25005 1 87 105 SER . 25005 1 88 106 PRO . 25005 1 89 107 GLU . 25005 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 25005 1 . THR 2 2 25005 1 . GLU 3 3 25005 1 . ALA 4 4 25005 1 . SER 5 5 25005 1 . ALA 6 6 25005 1 . ARG 7 7 25005 1 . PRO 8 8 25005 1 . LEU 9 9 25005 1 . ARG 10 10 25005 1 . VAL 11 11 25005 1 . GLY 12 12 25005 1 . SER 13 13 25005 1 . ARG 14 14 25005 1 . VAL 15 15 25005 1 . GLU 16 16 25005 1 . VAL 17 17 25005 1 . ILE 18 18 25005 1 . GLY 19 19 25005 1 . LYS 20 20 25005 1 . GLY 21 21 25005 1 . HIS 22 22 25005 1 . ARG 23 23 25005 1 . GLY 24 24 25005 1 . THR 25 25 25005 1 . VAL 26 26 25005 1 . ALA 27 27 25005 1 . TYR 28 28 25005 1 . VAL 29 29 25005 1 . GLY 30 30 25005 1 . ALA 31 31 25005 1 . THR 32 32 25005 1 . LEU 33 33 25005 1 . PHE 34 34 25005 1 . ALA 35 35 25005 1 . THR 36 36 25005 1 . GLY 37 37 25005 1 . LYS 38 38 25005 1 . TRP 39 39 25005 1 . VAL 40 40 25005 1 . GLY 41 41 25005 1 . VAL 42 42 25005 1 . ILE 43 43 25005 1 . LEU 44 44 25005 1 . ASP 45 45 25005 1 . GLU 46 46 25005 1 . ALA 47 47 25005 1 . LYS 48 48 25005 1 . GLY 49 49 25005 1 . LYS 50 50 25005 1 . ASN 51 51 25005 1 . ASP 52 52 25005 1 . GLY 53 53 25005 1 . THR 54 54 25005 1 . VAL 55 55 25005 1 . GLN 56 56 25005 1 . GLY 57 57 25005 1 . ARG 58 58 25005 1 . LYS 59 59 25005 1 . TYR 60 60 25005 1 . PHE 61 61 25005 1 . THR 62 62 25005 1 . CYS 63 63 25005 1 . ASP 64 64 25005 1 . GLU 65 65 25005 1 . GLY 66 66 25005 1 . HIS 67 67 25005 1 . GLY 68 68 25005 1 . ILE 69 69 25005 1 . PHE 70 70 25005 1 . VAL 71 71 25005 1 . ARG 72 72 25005 1 . GLN 73 73 25005 1 . SER 74 74 25005 1 . GLN 75 75 25005 1 . ILE 76 76 25005 1 . GLN 77 77 25005 1 . VAL 78 78 25005 1 . PHE 79 79 25005 1 . GLU 80 80 25005 1 . ASP 81 81 25005 1 . GLY 82 82 25005 1 . ALA 83 83 25005 1 . ASP 84 84 25005 1 . THR 85 85 25005 1 . THR 86 86 25005 1 . SER 87 87 25005 1 . PRO 88 88 25005 1 . GLU 89 89 25005 1 stop_ save_ save_Bovine_Alpha_Tubulin _Entity.Sf_category entity _Entity.Sf_framecode Bovine_Alpha_Tubulin _Entity.Entry_ID 25005 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Bovine_Alpha_Tubulin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MRECISIHVGQAGVQIGNAC WELYCLEHGIQPDGQMPSDK TIGGGDDSFNTFFSETGAGK HVPRAVFVDLEPTVIDEVRT GTYRQLFHPEQLITGKEDAA NNYARGHYTIGKEIIDLVLD RIRKLADQCTGLQGFSVFHS FGGGTGSGFTSLLMERLSVD YGKKSKLEFSIYPAPQVSTA VVEPYNSILTTHTTLEHSDC AFMVDNEAIYDICRRNLDIE RPTYTNLNRLIGQIVSSITA SLRFDGALNVDLTEFQTNLV PYPRGHFPLATYAPVISAEK AYHEQLSVAEITNACFEPAN QMVKCDPRHGKYMACCLLYR GDVVPKDVNAAIATIKTKRT IQFVDWCPTGFKVGINYEPP TVVPGGDLAKVQRAVCMLSN TTAIAEAWARLDHKFDLMYA KRAFVHWYVGEGMEEGEFSE AREDMAALEKDYEEVGVDSV EGEGEEEGEEY ; _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 451 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7572.696 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 25005 2 2 2 ARG . 25005 2 3 3 GLU . 25005 2 4 4 CYS . 25005 2 5 5 ILE . 25005 2 6 6 SER . 25005 2 7 7 ILE . 25005 2 8 8 HIS . 25005 2 9 9 VAL . 25005 2 10 10 GLY . 25005 2 11 11 GLN . 25005 2 12 12 ALA . 25005 2 13 13 GLY . 25005 2 14 14 VAL . 25005 2 15 15 GLN . 25005 2 16 16 ILE . 25005 2 17 17 GLY . 25005 2 18 18 ASN . 25005 2 19 19 ALA . 25005 2 20 20 CYS . 25005 2 21 21 TRP . 25005 2 22 22 GLU . 25005 2 23 23 LEU . 25005 2 24 24 TYR . 25005 2 25 25 CYS . 25005 2 26 26 LEU . 25005 2 27 27 GLU . 25005 2 28 28 HIS . 25005 2 29 29 GLY . 25005 2 30 30 ILE . 25005 2 31 31 GLN . 25005 2 32 32 PRO . 25005 2 33 33 ASP . 25005 2 34 34 GLY . 25005 2 35 35 GLN . 25005 2 36 36 MET . 25005 2 37 37 PRO . 25005 2 38 38 SER . 25005 2 39 39 ASP . 25005 2 40 40 LYS . 25005 2 41 41 THR . 25005 2 42 42 ILE . 25005 2 43 43 GLY . 25005 2 44 44 GLY . 25005 2 45 45 GLY . 25005 2 46 46 ASP . 25005 2 47 47 ASP . 25005 2 48 48 SER . 25005 2 49 49 PHE . 25005 2 50 50 ASN . 25005 2 51 51 THR . 25005 2 52 52 PHE . 25005 2 53 53 PHE . 25005 2 54 54 SER . 25005 2 55 55 GLU . 25005 2 56 56 THR . 25005 2 57 57 GLY . 25005 2 58 58 ALA . 25005 2 59 59 GLY . 25005 2 60 60 LYS . 25005 2 61 61 HIS . 25005 2 62 62 VAL . 25005 2 63 63 PRO . 25005 2 64 64 ARG . 25005 2 65 65 ALA . 25005 2 66 66 VAL . 25005 2 67 67 PHE . 25005 2 68 68 VAL . 25005 2 69 69 ASP . 25005 2 70 70 LEU . 25005 2 71 71 GLU . 25005 2 72 72 PRO . 25005 2 73 73 THR . 25005 2 74 74 VAL . 25005 2 75 75 ILE . 25005 2 76 76 ASP . 25005 2 77 77 GLU . 25005 2 78 78 VAL . 25005 2 79 79 ARG . 25005 2 80 80 THR . 25005 2 81 81 GLY . 25005 2 82 82 THR . 25005 2 83 83 TYR . 25005 2 84 84 ARG . 25005 2 85 85 GLN . 25005 2 86 86 LEU . 25005 2 87 87 PHE . 25005 2 88 88 HIS . 25005 2 89 89 PRO . 25005 2 90 90 GLU . 25005 2 91 91 GLN . 25005 2 92 92 LEU . 25005 2 93 93 ILE . 25005 2 94 94 THR . 25005 2 95 95 GLY . 25005 2 96 96 LYS . 25005 2 97 97 GLU . 25005 2 98 98 ASP . 25005 2 99 99 ALA . 25005 2 100 100 ALA . 25005 2 101 101 ASN . 25005 2 102 102 ASN . 25005 2 103 103 TYR . 25005 2 104 104 ALA . 25005 2 105 105 ARG . 25005 2 106 106 GLY . 25005 2 107 107 HIS . 25005 2 108 108 TYR . 25005 2 109 109 THR . 25005 2 110 110 ILE . 25005 2 111 111 GLY . 25005 2 112 112 LYS . 25005 2 113 113 GLU . 25005 2 114 114 ILE . 25005 2 115 115 ILE . 25005 2 116 116 ASP . 25005 2 117 117 LEU . 25005 2 118 118 VAL . 25005 2 119 119 LEU . 25005 2 120 120 ASP . 25005 2 121 121 ARG . 25005 2 122 122 ILE . 25005 2 123 123 ARG . 25005 2 124 124 LYS . 25005 2 125 125 LEU . 25005 2 126 126 ALA . 25005 2 127 127 ASP . 25005 2 128 128 GLN . 25005 2 129 129 CYS . 25005 2 130 130 THR . 25005 2 131 131 GLY . 25005 2 132 132 LEU . 25005 2 133 133 GLN . 25005 2 134 134 GLY . 25005 2 135 135 PHE . 25005 2 136 136 SER . 25005 2 137 137 VAL . 25005 2 138 138 PHE . 25005 2 139 139 HIS . 25005 2 140 140 SER . 25005 2 141 141 PHE . 25005 2 142 142 GLY . 25005 2 143 143 GLY . 25005 2 144 144 GLY . 25005 2 145 145 THR . 25005 2 146 146 GLY . 25005 2 147 147 SER . 25005 2 148 148 GLY . 25005 2 149 149 PHE . 25005 2 150 150 THR . 25005 2 151 151 SER . 25005 2 152 152 LEU . 25005 2 153 153 LEU . 25005 2 154 154 MET . 25005 2 155 155 GLU . 25005 2 156 156 ARG . 25005 2 157 157 LEU . 25005 2 158 158 SER . 25005 2 159 159 VAL . 25005 2 160 160 ASP . 25005 2 161 161 TYR . 25005 2 162 162 GLY . 25005 2 163 163 LYS . 25005 2 164 164 LYS . 25005 2 165 165 SER . 25005 2 166 166 LYS . 25005 2 167 167 LEU . 25005 2 168 168 GLU . 25005 2 169 169 PHE . 25005 2 170 170 SER . 25005 2 171 171 ILE . 25005 2 172 172 TYR . 25005 2 173 173 PRO . 25005 2 174 174 ALA . 25005 2 175 175 PRO . 25005 2 176 176 GLN . 25005 2 177 177 VAL . 25005 2 178 178 SER . 25005 2 179 179 THR . 25005 2 180 180 ALA . 25005 2 181 181 VAL . 25005 2 182 182 VAL . 25005 2 183 183 GLU . 25005 2 184 184 PRO . 25005 2 185 185 TYR . 25005 2 186 186 ASN . 25005 2 187 187 SER . 25005 2 188 188 ILE . 25005 2 189 189 LEU . 25005 2 190 190 THR . 25005 2 191 191 THR . 25005 2 192 192 HIS . 25005 2 193 193 THR . 25005 2 194 194 THR . 25005 2 195 195 LEU . 25005 2 196 196 GLU . 25005 2 197 197 HIS . 25005 2 198 198 SER . 25005 2 199 199 ASP . 25005 2 200 200 CYS . 25005 2 201 201 ALA . 25005 2 202 202 PHE . 25005 2 203 203 MET . 25005 2 204 204 VAL . 25005 2 205 205 ASP . 25005 2 206 206 ASN . 25005 2 207 207 GLU . 25005 2 208 208 ALA . 25005 2 209 209 ILE . 25005 2 210 210 TYR . 25005 2 211 211 ASP . 25005 2 212 212 ILE . 25005 2 213 213 CYS . 25005 2 214 214 ARG . 25005 2 215 215 ARG . 25005 2 216 216 ASN . 25005 2 217 217 LEU . 25005 2 218 218 ASP . 25005 2 219 219 ILE . 25005 2 220 220 GLU . 25005 2 221 221 ARG . 25005 2 222 222 PRO . 25005 2 223 223 THR . 25005 2 224 224 TYR . 25005 2 225 225 THR . 25005 2 226 226 ASN . 25005 2 227 227 LEU . 25005 2 228 228 ASN . 25005 2 229 229 ARG . 25005 2 230 230 LEU . 25005 2 231 231 ILE . 25005 2 232 232 GLY . 25005 2 233 233 GLN . 25005 2 234 234 ILE . 25005 2 235 235 VAL . 25005 2 236 236 SER . 25005 2 237 237 SER . 25005 2 238 238 ILE . 25005 2 239 239 THR . 25005 2 240 240 ALA . 25005 2 241 241 SER . 25005 2 242 242 LEU . 25005 2 243 243 ARG . 25005 2 244 244 PHE . 25005 2 245 245 ASP . 25005 2 246 246 GLY . 25005 2 247 247 ALA . 25005 2 248 248 LEU . 25005 2 249 249 ASN . 25005 2 250 250 VAL . 25005 2 251 251 ASP . 25005 2 252 252 LEU . 25005 2 253 253 THR . 25005 2 254 254 GLU . 25005 2 255 255 PHE . 25005 2 256 256 GLN . 25005 2 257 257 THR . 25005 2 258 258 ASN . 25005 2 259 259 LEU . 25005 2 260 260 VAL . 25005 2 261 261 PRO . 25005 2 262 262 TYR . 25005 2 263 263 PRO . 25005 2 264 264 ARG . 25005 2 265 265 GLY . 25005 2 266 266 HIS . 25005 2 267 267 PHE . 25005 2 268 268 PRO . 25005 2 269 269 LEU . 25005 2 270 270 ALA . 25005 2 271 271 THR . 25005 2 272 272 TYR . 25005 2 273 273 ALA . 25005 2 274 274 PRO . 25005 2 275 275 VAL . 25005 2 276 276 ILE . 25005 2 277 277 SER . 25005 2 278 278 ALA . 25005 2 279 279 GLU . 25005 2 280 280 LYS . 25005 2 281 281 ALA . 25005 2 282 282 TYR . 25005 2 283 283 HIS . 25005 2 284 284 GLU . 25005 2 285 285 GLN . 25005 2 286 286 LEU . 25005 2 287 287 SER . 25005 2 288 288 VAL . 25005 2 289 289 ALA . 25005 2 290 290 GLU . 25005 2 291 291 ILE . 25005 2 292 292 THR . 25005 2 293 293 ASN . 25005 2 294 294 ALA . 25005 2 295 295 CYS . 25005 2 296 296 PHE . 25005 2 297 297 GLU . 25005 2 298 298 PRO . 25005 2 299 299 ALA . 25005 2 300 300 ASN . 25005 2 301 301 GLN . 25005 2 302 302 MET . 25005 2 303 303 VAL . 25005 2 304 304 LYS . 25005 2 305 305 CYS . 25005 2 306 306 ASP . 25005 2 307 307 PRO . 25005 2 308 308 ARG . 25005 2 309 309 HIS . 25005 2 310 310 GLY . 25005 2 311 311 LYS . 25005 2 312 312 TYR . 25005 2 313 313 MET . 25005 2 314 314 ALA . 25005 2 315 315 CYS . 25005 2 316 316 CYS . 25005 2 317 317 LEU . 25005 2 318 318 LEU . 25005 2 319 319 TYR . 25005 2 320 320 ARG . 25005 2 321 321 GLY . 25005 2 322 322 ASP . 25005 2 323 323 VAL . 25005 2 324 324 VAL . 25005 2 325 325 PRO . 25005 2 326 326 LYS . 25005 2 327 327 ASP . 25005 2 328 328 VAL . 25005 2 329 329 ASN . 25005 2 330 330 ALA . 25005 2 331 331 ALA . 25005 2 332 332 ILE . 25005 2 333 333 ALA . 25005 2 334 334 THR . 25005 2 335 335 ILE . 25005 2 336 336 LYS . 25005 2 337 337 THR . 25005 2 338 338 LYS . 25005 2 339 339 ARG . 25005 2 340 340 THR . 25005 2 341 341 ILE . 25005 2 342 342 GLN . 25005 2 343 343 PHE . 25005 2 344 344 VAL . 25005 2 345 345 ASP . 25005 2 346 346 TRP . 25005 2 347 347 CYS . 25005 2 348 348 PRO . 25005 2 349 349 THR . 25005 2 350 350 GLY . 25005 2 351 351 PHE . 25005 2 352 352 LYS . 25005 2 353 353 VAL . 25005 2 354 354 GLY . 25005 2 355 355 ILE . 25005 2 356 356 ASN . 25005 2 357 357 TYR . 25005 2 358 358 GLU . 25005 2 359 359 PRO . 25005 2 360 360 PRO . 25005 2 361 361 THR . 25005 2 362 362 VAL . 25005 2 363 363 VAL . 25005 2 364 364 PRO . 25005 2 365 365 GLY . 25005 2 366 366 GLY . 25005 2 367 367 ASP . 25005 2 368 368 LEU . 25005 2 369 369 ALA . 25005 2 370 370 LYS . 25005 2 371 371 VAL . 25005 2 372 372 GLN . 25005 2 373 373 ARG . 25005 2 374 374 ALA . 25005 2 375 375 VAL . 25005 2 376 376 CYS . 25005 2 377 377 MET . 25005 2 378 378 LEU . 25005 2 379 379 SER . 25005 2 380 380 ASN . 25005 2 381 381 THR . 25005 2 382 382 THR . 25005 2 383 383 ALA . 25005 2 384 384 ILE . 25005 2 385 385 ALA . 25005 2 386 386 GLU . 25005 2 387 387 ALA . 25005 2 388 388 TRP . 25005 2 389 389 ALA . 25005 2 390 390 ARG . 25005 2 391 391 LEU . 25005 2 392 392 ASP . 25005 2 393 393 HIS . 25005 2 394 394 LYS . 25005 2 395 395 PHE . 25005 2 396 396 ASP . 25005 2 397 397 LEU . 25005 2 398 398 MET . 25005 2 399 399 TYR . 25005 2 400 400 ALA . 25005 2 401 401 LYS . 25005 2 402 402 ARG . 25005 2 403 403 ALA . 25005 2 404 404 PHE . 25005 2 405 405 VAL . 25005 2 406 406 HIS . 25005 2 407 407 TRP . 25005 2 408 408 TYR . 25005 2 409 409 VAL . 25005 2 410 410 GLY . 25005 2 411 411 GLU . 25005 2 412 412 GLY . 25005 2 413 413 MET . 25005 2 414 414 GLU . 25005 2 415 415 GLU . 25005 2 416 416 GLY . 25005 2 417 417 GLU . 25005 2 418 418 PHE . 25005 2 419 419 SER . 25005 2 420 420 GLU . 25005 2 421 421 ALA . 25005 2 422 422 ARG . 25005 2 423 423 GLU . 25005 2 424 424 ASP . 25005 2 425 425 MET . 25005 2 426 426 ALA . 25005 2 427 427 ALA . 25005 2 428 428 LEU . 25005 2 429 429 GLU . 25005 2 430 430 LYS . 25005 2 431 431 ASP . 25005 2 432 432 TYR . 25005 2 433 433 GLU . 25005 2 434 434 GLU . 25005 2 435 435 VAL . 25005 2 436 436 GLY . 25005 2 437 437 VAL . 25005 2 438 438 ASP . 25005 2 439 439 SER . 25005 2 440 440 VAL . 25005 2 441 441 GLU . 25005 2 442 442 GLY . 25005 2 443 443 GLU . 25005 2 444 444 GLY . 25005 2 445 445 GLU . 25005 2 446 446 GLU . 25005 2 447 447 GLU . 25005 2 448 448 GLY . 25005 2 449 449 GLU . 25005 2 450 450 GLU . 25005 2 451 451 TYR . 25005 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25005 2 . ARG 2 2 25005 2 . GLU 3 3 25005 2 . CYS 4 4 25005 2 . ILE 5 5 25005 2 . SER 6 6 25005 2 . ILE 7 7 25005 2 . HIS 8 8 25005 2 . VAL 9 9 25005 2 . GLY 10 10 25005 2 . GLN 11 11 25005 2 . ALA 12 12 25005 2 . GLY 13 13 25005 2 . VAL 14 14 25005 2 . GLN 15 15 25005 2 . ILE 16 16 25005 2 . GLY 17 17 25005 2 . ASN 18 18 25005 2 . ALA 19 19 25005 2 . CYS 20 20 25005 2 . TRP 21 21 25005 2 . GLU 22 22 25005 2 . LEU 23 23 25005 2 . TYR 24 24 25005 2 . CYS 25 25 25005 2 . LEU 26 26 25005 2 . GLU 27 27 25005 2 . HIS 28 28 25005 2 . GLY 29 29 25005 2 . ILE 30 30 25005 2 . GLN 31 31 25005 2 . PRO 32 32 25005 2 . ASP 33 33 25005 2 . GLY 34 34 25005 2 . GLN 35 35 25005 2 . MET 36 36 25005 2 . PRO 37 37 25005 2 . SER 38 38 25005 2 . ASP 39 39 25005 2 . LYS 40 40 25005 2 . THR 41 41 25005 2 . ILE 42 42 25005 2 . GLY 43 43 25005 2 . GLY 44 44 25005 2 . GLY 45 45 25005 2 . ASP 46 46 25005 2 . ASP 47 47 25005 2 . SER 48 48 25005 2 . PHE 49 49 25005 2 . ASN 50 50 25005 2 . THR 51 51 25005 2 . PHE 52 52 25005 2 . PHE 53 53 25005 2 . SER 54 54 25005 2 . GLU 55 55 25005 2 . THR 56 56 25005 2 . GLY 57 57 25005 2 . ALA 58 58 25005 2 . GLY 59 59 25005 2 . LYS 60 60 25005 2 . HIS 61 61 25005 2 . VAL 62 62 25005 2 . PRO 63 63 25005 2 . ARG 64 64 25005 2 . ALA 65 65 25005 2 . VAL 66 66 25005 2 . PHE 67 67 25005 2 . VAL 68 68 25005 2 . ASP 69 69 25005 2 . LEU 70 70 25005 2 . GLU 71 71 25005 2 . PRO 72 72 25005 2 . THR 73 73 25005 2 . VAL 74 74 25005 2 . ILE 75 75 25005 2 . ASP 76 76 25005 2 . GLU 77 77 25005 2 . VAL 78 78 25005 2 . ARG 79 79 25005 2 . THR 80 80 25005 2 . GLY 81 81 25005 2 . THR 82 82 25005 2 . TYR 83 83 25005 2 . ARG 84 84 25005 2 . GLN 85 85 25005 2 . LEU 86 86 25005 2 . PHE 87 87 25005 2 . HIS 88 88 25005 2 . PRO 89 89 25005 2 . GLU 90 90 25005 2 . GLN 91 91 25005 2 . LEU 92 92 25005 2 . ILE 93 93 25005 2 . THR 94 94 25005 2 . GLY 95 95 25005 2 . LYS 96 96 25005 2 . GLU 97 97 25005 2 . ASP 98 98 25005 2 . ALA 99 99 25005 2 . ALA 100 100 25005 2 . ASN 101 101 25005 2 . ASN 102 102 25005 2 . TYR 103 103 25005 2 . ALA 104 104 25005 2 . ARG 105 105 25005 2 . GLY 106 106 25005 2 . HIS 107 107 25005 2 . TYR 108 108 25005 2 . THR 109 109 25005 2 . ILE 110 110 25005 2 . GLY 111 111 25005 2 . LYS 112 112 25005 2 . GLU 113 113 25005 2 . ILE 114 114 25005 2 . ILE 115 115 25005 2 . ASP 116 116 25005 2 . LEU 117 117 25005 2 . VAL 118 118 25005 2 . LEU 119 119 25005 2 . ASP 120 120 25005 2 . ARG 121 121 25005 2 . ILE 122 122 25005 2 . ARG 123 123 25005 2 . LYS 124 124 25005 2 . LEU 125 125 25005 2 . ALA 126 126 25005 2 . ASP 127 127 25005 2 . GLN 128 128 25005 2 . CYS 129 129 25005 2 . THR 130 130 25005 2 . GLY 131 131 25005 2 . LEU 132 132 25005 2 . GLN 133 133 25005 2 . GLY 134 134 25005 2 . PHE 135 135 25005 2 . SER 136 136 25005 2 . VAL 137 137 25005 2 . PHE 138 138 25005 2 . HIS 139 139 25005 2 . SER 140 140 25005 2 . PHE 141 141 25005 2 . GLY 142 142 25005 2 . GLY 143 143 25005 2 . GLY 144 144 25005 2 . THR 145 145 25005 2 . GLY 146 146 25005 2 . SER 147 147 25005 2 . GLY 148 148 25005 2 . PHE 149 149 25005 2 . THR 150 150 25005 2 . SER 151 151 25005 2 . LEU 152 152 25005 2 . LEU 153 153 25005 2 . MET 154 154 25005 2 . GLU 155 155 25005 2 . ARG 156 156 25005 2 . LEU 157 157 25005 2 . SER 158 158 25005 2 . VAL 159 159 25005 2 . ASP 160 160 25005 2 . TYR 161 161 25005 2 . GLY 162 162 25005 2 . LYS 163 163 25005 2 . LYS 164 164 25005 2 . SER 165 165 25005 2 . LYS 166 166 25005 2 . LEU 167 167 25005 2 . GLU 168 168 25005 2 . PHE 169 169 25005 2 . SER 170 170 25005 2 . ILE 171 171 25005 2 . TYR 172 172 25005 2 . PRO 173 173 25005 2 . ALA 174 174 25005 2 . PRO 175 175 25005 2 . GLN 176 176 25005 2 . VAL 177 177 25005 2 . SER 178 178 25005 2 . THR 179 179 25005 2 . ALA 180 180 25005 2 . VAL 181 181 25005 2 . VAL 182 182 25005 2 . GLU 183 183 25005 2 . PRO 184 184 25005 2 . TYR 185 185 25005 2 . ASN 186 186 25005 2 . SER 187 187 25005 2 . ILE 188 188 25005 2 . LEU 189 189 25005 2 . THR 190 190 25005 2 . THR 191 191 25005 2 . HIS 192 192 25005 2 . THR 193 193 25005 2 . THR 194 194 25005 2 . LEU 195 195 25005 2 . GLU 196 196 25005 2 . HIS 197 197 25005 2 . SER 198 198 25005 2 . ASP 199 199 25005 2 . CYS 200 200 25005 2 . ALA 201 201 25005 2 . PHE 202 202 25005 2 . MET 203 203 25005 2 . VAL 204 204 25005 2 . ASP 205 205 25005 2 . ASN 206 206 25005 2 . GLU 207 207 25005 2 . ALA 208 208 25005 2 . ILE 209 209 25005 2 . TYR 210 210 25005 2 . ASP 211 211 25005 2 . ILE 212 212 25005 2 . CYS 213 213 25005 2 . ARG 214 214 25005 2 . ARG 215 215 25005 2 . ASN 216 216 25005 2 . LEU 217 217 25005 2 . ASP 218 218 25005 2 . ILE 219 219 25005 2 . GLU 220 220 25005 2 . ARG 221 221 25005 2 . PRO 222 222 25005 2 . THR 223 223 25005 2 . TYR 224 224 25005 2 . THR 225 225 25005 2 . ASN 226 226 25005 2 . LEU 227 227 25005 2 . ASN 228 228 25005 2 . ARG 229 229 25005 2 . LEU 230 230 25005 2 . ILE 231 231 25005 2 . GLY 232 232 25005 2 . GLN 233 233 25005 2 . ILE 234 234 25005 2 . VAL 235 235 25005 2 . SER 236 236 25005 2 . SER 237 237 25005 2 . ILE 238 238 25005 2 . THR 239 239 25005 2 . ALA 240 240 25005 2 . SER 241 241 25005 2 . LEU 242 242 25005 2 . ARG 243 243 25005 2 . PHE 244 244 25005 2 . ASP 245 245 25005 2 . GLY 246 246 25005 2 . ALA 247 247 25005 2 . LEU 248 248 25005 2 . ASN 249 249 25005 2 . VAL 250 250 25005 2 . ASP 251 251 25005 2 . LEU 252 252 25005 2 . THR 253 253 25005 2 . GLU 254 254 25005 2 . PHE 255 255 25005 2 . GLN 256 256 25005 2 . THR 257 257 25005 2 . ASN 258 258 25005 2 . LEU 259 259 25005 2 . VAL 260 260 25005 2 . PRO 261 261 25005 2 . TYR 262 262 25005 2 . PRO 263 263 25005 2 . ARG 264 264 25005 2 . GLY 265 265 25005 2 . HIS 266 266 25005 2 . PHE 267 267 25005 2 . PRO 268 268 25005 2 . LEU 269 269 25005 2 . ALA 270 270 25005 2 . THR 271 271 25005 2 . TYR 272 272 25005 2 . ALA 273 273 25005 2 . PRO 274 274 25005 2 . VAL 275 275 25005 2 . ILE 276 276 25005 2 . SER 277 277 25005 2 . ALA 278 278 25005 2 . GLU 279 279 25005 2 . LYS 280 280 25005 2 . ALA 281 281 25005 2 . TYR 282 282 25005 2 . HIS 283 283 25005 2 . GLU 284 284 25005 2 . GLN 285 285 25005 2 . LEU 286 286 25005 2 . SER 287 287 25005 2 . VAL 288 288 25005 2 . ALA 289 289 25005 2 . GLU 290 290 25005 2 . ILE 291 291 25005 2 . THR 292 292 25005 2 . ASN 293 293 25005 2 . ALA 294 294 25005 2 . CYS 295 295 25005 2 . PHE 296 296 25005 2 . GLU 297 297 25005 2 . PRO 298 298 25005 2 . ALA 299 299 25005 2 . ASN 300 300 25005 2 . GLN 301 301 25005 2 . MET 302 302 25005 2 . VAL 303 303 25005 2 . LYS 304 304 25005 2 . CYS 305 305 25005 2 . ASP 306 306 25005 2 . PRO 307 307 25005 2 . ARG 308 308 25005 2 . HIS 309 309 25005 2 . GLY 310 310 25005 2 . LYS 311 311 25005 2 . TYR 312 312 25005 2 . MET 313 313 25005 2 . ALA 314 314 25005 2 . CYS 315 315 25005 2 . CYS 316 316 25005 2 . LEU 317 317 25005 2 . LEU 318 318 25005 2 . TYR 319 319 25005 2 . ARG 320 320 25005 2 . GLY 321 321 25005 2 . ASP 322 322 25005 2 . VAL 323 323 25005 2 . VAL 324 324 25005 2 . PRO 325 325 25005 2 . LYS 326 326 25005 2 . ASP 327 327 25005 2 . VAL 328 328 25005 2 . ASN 329 329 25005 2 . ALA 330 330 25005 2 . ALA 331 331 25005 2 . ILE 332 332 25005 2 . ALA 333 333 25005 2 . THR 334 334 25005 2 . ILE 335 335 25005 2 . LYS 336 336 25005 2 . THR 337 337 25005 2 . LYS 338 338 25005 2 . ARG 339 339 25005 2 . THR 340 340 25005 2 . ILE 341 341 25005 2 . GLN 342 342 25005 2 . PHE 343 343 25005 2 . VAL 344 344 25005 2 . ASP 345 345 25005 2 . TRP 346 346 25005 2 . CYS 347 347 25005 2 . PRO 348 348 25005 2 . THR 349 349 25005 2 . GLY 350 350 25005 2 . PHE 351 351 25005 2 . LYS 352 352 25005 2 . VAL 353 353 25005 2 . GLY 354 354 25005 2 . ILE 355 355 25005 2 . ASN 356 356 25005 2 . TYR 357 357 25005 2 . GLU 358 358 25005 2 . PRO 359 359 25005 2 . PRO 360 360 25005 2 . THR 361 361 25005 2 . VAL 362 362 25005 2 . VAL 363 363 25005 2 . PRO 364 364 25005 2 . GLY 365 365 25005 2 . GLY 366 366 25005 2 . ASP 367 367 25005 2 . LEU 368 368 25005 2 . ALA 369 369 25005 2 . LYS 370 370 25005 2 . VAL 371 371 25005 2 . GLN 372 372 25005 2 . ARG 373 373 25005 2 . ALA 374 374 25005 2 . VAL 375 375 25005 2 . CYS 376 376 25005 2 . MET 377 377 25005 2 . LEU 378 378 25005 2 . SER 379 379 25005 2 . ASN 380 380 25005 2 . THR 381 381 25005 2 . THR 382 382 25005 2 . ALA 383 383 25005 2 . ILE 384 384 25005 2 . ALA 385 385 25005 2 . GLU 386 386 25005 2 . ALA 387 387 25005 2 . TRP 388 388 25005 2 . ALA 389 389 25005 2 . ARG 390 390 25005 2 . LEU 391 391 25005 2 . ASP 392 392 25005 2 . HIS 393 393 25005 2 . LYS 394 394 25005 2 . PHE 395 395 25005 2 . ASP 396 396 25005 2 . LEU 397 397 25005 2 . MET 398 398 25005 2 . TYR 399 399 25005 2 . ALA 400 400 25005 2 . LYS 401 401 25005 2 . ARG 402 402 25005 2 . ALA 403 403 25005 2 . PHE 404 404 25005 2 . VAL 405 405 25005 2 . HIS 406 406 25005 2 . TRP 407 407 25005 2 . TYR 408 408 25005 2 . VAL 409 409 25005 2 . GLY 410 410 25005 2 . GLU 411 411 25005 2 . GLY 412 412 25005 2 . MET 413 413 25005 2 . GLU 414 414 25005 2 . GLU 415 415 25005 2 . GLY 416 416 25005 2 . GLU 417 417 25005 2 . PHE 418 418 25005 2 . SER 419 419 25005 2 . GLU 420 420 25005 2 . ALA 421 421 25005 2 . ARG 422 422 25005 2 . GLU 423 423 25005 2 . ASP 424 424 25005 2 . MET 425 425 25005 2 . ALA 426 426 25005 2 . ALA 427 427 25005 2 . LEU 428 428 25005 2 . GLU 429 429 25005 2 . LYS 430 430 25005 2 . ASP 431 431 25005 2 . TYR 432 432 25005 2 . GLU 433 433 25005 2 . GLU 434 434 25005 2 . VAL 435 435 25005 2 . GLY 436 436 25005 2 . VAL 437 437 25005 2 . ASP 438 438 25005 2 . SER 439 439 25005 2 . VAL 440 440 25005 2 . GLU 441 441 25005 2 . GLY 442 442 25005 2 . GLU 443 443 25005 2 . GLY 444 444 25005 2 . GLU 445 445 25005 2 . GLU 446 446 25005 2 . GLU 447 447 25005 2 . GLY 448 448 25005 2 . GLU 449 449 25005 2 . GLU 450 450 25005 2 . TYR 451 451 25005 2 stop_ save_ save_Bovine_Beta_Tubulin _Entity.Sf_category entity _Entity.Sf_framecode Bovine_Beta_Tubulin _Entity.Entry_ID 25005 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name Bovine_Beta_Tubulin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MREIVHIQAGQCGNQIGAKF WEVISDEHGIDPTGSYHGDS DLQLERINVYYNEAAGNKYV PRAILVDLEPGTMDSVRSGP FGQIFRPDNFVFGQSGAGNN WAKGHYTEGAELVDSVLDVV RKESESCDCLQGFQLTHSLG GGTGSGMGTLLISKIREEYP DRIMNTFSVVPSPKVSDTVV EPYNATLSVHQLVENTDETY CIDNEALYDICFRTLKLTTP TYGDLNHLVSATMSGVTTCL RFPGQLNADLRKLAVNMVPF PRLHFFMPGFAPLTSRGSQQ YRALTVPELTQQMFDAKNMM AACDPRHGRYLTVAAVFRGR MSMKEVDEQMLNVQNKNSSY FVEWIPNNVKTAVCDIPPRG LKMSATFIGNSTAIQELFKR ISEQFTAMFRRKAFLHWYTG EGMDEMEFTEAESNMNDLVS EYQQYQDATADEQGEFEEEG EEDEA ; _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 445 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 25005 3 2 2 ARG . 25005 3 3 3 GLU . 25005 3 4 4 ILE . 25005 3 5 5 VAL . 25005 3 6 6 HIS . 25005 3 7 7 ILE . 25005 3 8 8 GLN . 25005 3 9 9 ALA . 25005 3 10 10 GLY . 25005 3 11 11 GLN . 25005 3 12 12 CYS . 25005 3 13 13 GLY . 25005 3 14 14 ASN . 25005 3 15 15 GLN . 25005 3 16 16 ILE . 25005 3 17 17 GLY . 25005 3 18 18 ALA . 25005 3 19 19 LYS . 25005 3 20 20 PHE . 25005 3 21 21 TRP . 25005 3 22 22 GLU . 25005 3 23 23 VAL . 25005 3 24 24 ILE . 25005 3 25 25 SER . 25005 3 26 26 ASP . 25005 3 27 27 GLU . 25005 3 28 28 HIS . 25005 3 29 29 GLY . 25005 3 30 30 ILE . 25005 3 31 31 ASP . 25005 3 32 32 PRO . 25005 3 33 33 THR . 25005 3 34 34 GLY . 25005 3 35 35 SER . 25005 3 36 36 TYR . 25005 3 37 37 HIS . 25005 3 38 38 GLY . 25005 3 39 39 ASP . 25005 3 40 40 SER . 25005 3 41 41 ASP . 25005 3 42 42 LEU . 25005 3 43 43 GLN . 25005 3 44 44 LEU . 25005 3 45 45 GLU . 25005 3 46 46 ARG . 25005 3 47 47 ILE . 25005 3 48 48 ASN . 25005 3 49 49 VAL . 25005 3 50 50 TYR . 25005 3 51 51 TYR . 25005 3 52 52 ASN . 25005 3 53 53 GLU . 25005 3 54 54 ALA . 25005 3 55 55 ALA . 25005 3 56 56 GLY . 25005 3 57 57 ASN . 25005 3 58 58 LYS . 25005 3 59 59 TYR . 25005 3 60 60 VAL . 25005 3 61 61 PRO . 25005 3 62 62 ARG . 25005 3 63 63 ALA . 25005 3 64 64 ILE . 25005 3 65 65 LEU . 25005 3 66 66 VAL . 25005 3 67 67 ASP . 25005 3 68 68 LEU . 25005 3 69 69 GLU . 25005 3 70 70 PRO . 25005 3 71 71 GLY . 25005 3 72 72 THR . 25005 3 73 73 MET . 25005 3 74 74 ASP . 25005 3 75 75 SER . 25005 3 76 76 VAL . 25005 3 77 77 ARG . 25005 3 78 78 SER . 25005 3 79 79 GLY . 25005 3 80 80 PRO . 25005 3 81 81 PHE . 25005 3 82 82 GLY . 25005 3 83 83 GLN . 25005 3 84 84 ILE . 25005 3 85 85 PHE . 25005 3 86 86 ARG . 25005 3 87 87 PRO . 25005 3 88 88 ASP . 25005 3 89 89 ASN . 25005 3 90 90 PHE . 25005 3 91 91 VAL . 25005 3 92 92 PHE . 25005 3 93 93 GLY . 25005 3 94 94 GLN . 25005 3 95 95 SER . 25005 3 96 96 GLY . 25005 3 97 97 ALA . 25005 3 98 98 GLY . 25005 3 99 99 ASN . 25005 3 100 100 ASN . 25005 3 101 101 TRP . 25005 3 102 102 ALA . 25005 3 103 103 LYS . 25005 3 104 104 GLY . 25005 3 105 105 HIS . 25005 3 106 106 TYR . 25005 3 107 107 THR . 25005 3 108 108 GLU . 25005 3 109 109 GLY . 25005 3 110 110 ALA . 25005 3 111 111 GLU . 25005 3 112 112 LEU . 25005 3 113 113 VAL . 25005 3 114 114 ASP . 25005 3 115 115 SER . 25005 3 116 116 VAL . 25005 3 117 117 LEU . 25005 3 118 118 ASP . 25005 3 119 119 VAL . 25005 3 120 120 VAL . 25005 3 121 121 ARG . 25005 3 122 122 LYS . 25005 3 123 123 GLU . 25005 3 124 124 SER . 25005 3 125 125 GLU . 25005 3 126 126 SER . 25005 3 127 127 CYS . 25005 3 128 128 ASP . 25005 3 129 129 CYS . 25005 3 130 130 LEU . 25005 3 131 131 GLN . 25005 3 132 132 GLY . 25005 3 133 133 PHE . 25005 3 134 134 GLN . 25005 3 135 135 LEU . 25005 3 136 136 THR . 25005 3 137 137 HIS . 25005 3 138 138 SER . 25005 3 139 139 LEU . 25005 3 140 140 GLY . 25005 3 141 141 GLY . 25005 3 142 142 GLY . 25005 3 143 143 THR . 25005 3 144 144 GLY . 25005 3 145 145 SER . 25005 3 146 146 GLY . 25005 3 147 147 MET . 25005 3 148 148 GLY . 25005 3 149 149 THR . 25005 3 150 150 LEU . 25005 3 151 151 LEU . 25005 3 152 152 ILE . 25005 3 153 153 SER . 25005 3 154 154 LYS . 25005 3 155 155 ILE . 25005 3 156 156 ARG . 25005 3 157 157 GLU . 25005 3 158 158 GLU . 25005 3 159 159 TYR . 25005 3 160 160 PRO . 25005 3 161 161 ASP . 25005 3 162 162 ARG . 25005 3 163 163 ILE . 25005 3 164 164 MET . 25005 3 165 165 ASN . 25005 3 166 166 THR . 25005 3 167 167 PHE . 25005 3 168 168 SER . 25005 3 169 169 VAL . 25005 3 170 170 VAL . 25005 3 171 171 PRO . 25005 3 172 172 SER . 25005 3 173 173 PRO . 25005 3 174 174 LYS . 25005 3 175 175 VAL . 25005 3 176 176 SER . 25005 3 177 177 ASP . 25005 3 178 178 THR . 25005 3 179 179 VAL . 25005 3 180 180 VAL . 25005 3 181 181 GLU . 25005 3 182 182 PRO . 25005 3 183 183 TYR . 25005 3 184 184 ASN . 25005 3 185 185 ALA . 25005 3 186 186 THR . 25005 3 187 187 LEU . 25005 3 188 188 SER . 25005 3 189 189 VAL . 25005 3 190 190 HIS . 25005 3 191 191 GLN . 25005 3 192 192 LEU . 25005 3 193 193 VAL . 25005 3 194 194 GLU . 25005 3 195 195 ASN . 25005 3 196 196 THR . 25005 3 197 197 ASP . 25005 3 198 198 GLU . 25005 3 199 199 THR . 25005 3 200 200 TYR . 25005 3 201 201 CYS . 25005 3 202 202 ILE . 25005 3 203 203 ASP . 25005 3 204 204 ASN . 25005 3 205 205 GLU . 25005 3 206 206 ALA . 25005 3 207 207 LEU . 25005 3 208 208 TYR . 25005 3 209 209 ASP . 25005 3 210 210 ILE . 25005 3 211 211 CYS . 25005 3 212 212 PHE . 25005 3 213 213 ARG . 25005 3 214 214 THR . 25005 3 215 215 LEU . 25005 3 216 216 LYS . 25005 3 217 217 LEU . 25005 3 218 218 THR . 25005 3 219 219 THR . 25005 3 220 220 PRO . 25005 3 221 221 THR . 25005 3 222 222 TYR . 25005 3 223 223 GLY . 25005 3 224 224 ASP . 25005 3 225 225 LEU . 25005 3 226 226 ASN . 25005 3 227 227 HIS . 25005 3 228 228 LEU . 25005 3 229 229 VAL . 25005 3 230 230 SER . 25005 3 231 231 ALA . 25005 3 232 232 THR . 25005 3 233 233 MET . 25005 3 234 234 SER . 25005 3 235 235 GLY . 25005 3 236 236 VAL . 25005 3 237 237 THR . 25005 3 238 238 THR . 25005 3 239 239 CYS . 25005 3 240 240 LEU . 25005 3 241 241 ARG . 25005 3 242 242 PHE . 25005 3 243 243 PRO . 25005 3 244 244 GLY . 25005 3 245 245 GLN . 25005 3 246 246 LEU . 25005 3 247 247 ASN . 25005 3 248 248 ALA . 25005 3 249 249 ASP . 25005 3 250 250 LEU . 25005 3 251 251 ARG . 25005 3 252 252 LYS . 25005 3 253 253 LEU . 25005 3 254 254 ALA . 25005 3 255 255 VAL . 25005 3 256 256 ASN . 25005 3 257 257 MET . 25005 3 258 258 VAL . 25005 3 259 259 PRO . 25005 3 260 260 PHE . 25005 3 261 261 PRO . 25005 3 262 262 ARG . 25005 3 263 263 LEU . 25005 3 264 264 HIS . 25005 3 265 265 PHE . 25005 3 266 266 PHE . 25005 3 267 267 MET . 25005 3 268 268 PRO . 25005 3 269 269 GLY . 25005 3 270 270 PHE . 25005 3 271 271 ALA . 25005 3 272 272 PRO . 25005 3 273 273 LEU . 25005 3 274 274 THR . 25005 3 275 275 SER . 25005 3 276 276 ARG . 25005 3 277 277 GLY . 25005 3 278 278 SER . 25005 3 279 279 GLN . 25005 3 280 280 GLN . 25005 3 281 281 TYR . 25005 3 282 282 ARG . 25005 3 283 283 ALA . 25005 3 284 284 LEU . 25005 3 285 285 THR . 25005 3 286 286 VAL . 25005 3 287 287 PRO . 25005 3 288 288 GLU . 25005 3 289 289 LEU . 25005 3 290 290 THR . 25005 3 291 291 GLN . 25005 3 292 292 GLN . 25005 3 293 293 MET . 25005 3 294 294 PHE . 25005 3 295 295 ASP . 25005 3 296 296 ALA . 25005 3 297 297 LYS . 25005 3 298 298 ASN . 25005 3 299 299 MET . 25005 3 300 300 MET . 25005 3 301 301 ALA . 25005 3 302 302 ALA . 25005 3 303 303 CYS . 25005 3 304 304 ASP . 25005 3 305 305 PRO . 25005 3 306 306 ARG . 25005 3 307 307 HIS . 25005 3 308 308 GLY . 25005 3 309 309 ARG . 25005 3 310 310 TYR . 25005 3 311 311 LEU . 25005 3 312 312 THR . 25005 3 313 313 VAL . 25005 3 314 314 ALA . 25005 3 315 315 ALA . 25005 3 316 316 VAL . 25005 3 317 317 PHE . 25005 3 318 318 ARG . 25005 3 319 319 GLY . 25005 3 320 320 ARG . 25005 3 321 321 MET . 25005 3 322 322 SER . 25005 3 323 323 MET . 25005 3 324 324 LYS . 25005 3 325 325 GLU . 25005 3 326 326 VAL . 25005 3 327 327 ASP . 25005 3 328 328 GLU . 25005 3 329 329 GLN . 25005 3 330 330 MET . 25005 3 331 331 LEU . 25005 3 332 332 ASN . 25005 3 333 333 VAL . 25005 3 334 334 GLN . 25005 3 335 335 ASN . 25005 3 336 336 LYS . 25005 3 337 337 ASN . 25005 3 338 338 SER . 25005 3 339 339 SER . 25005 3 340 340 TYR . 25005 3 341 341 PHE . 25005 3 342 342 VAL . 25005 3 343 343 GLU . 25005 3 344 344 TRP . 25005 3 345 345 ILE . 25005 3 346 346 PRO . 25005 3 347 347 ASN . 25005 3 348 348 ASN . 25005 3 349 349 VAL . 25005 3 350 350 LYS . 25005 3 351 351 THR . 25005 3 352 352 ALA . 25005 3 353 353 VAL . 25005 3 354 354 CYS . 25005 3 355 355 ASP . 25005 3 356 356 ILE . 25005 3 357 357 PRO . 25005 3 358 358 PRO . 25005 3 359 359 ARG . 25005 3 360 360 GLY . 25005 3 361 361 LEU . 25005 3 362 362 LYS . 25005 3 363 363 MET . 25005 3 364 364 SER . 25005 3 365 365 ALA . 25005 3 366 366 THR . 25005 3 367 367 PHE . 25005 3 368 368 ILE . 25005 3 369 369 GLY . 25005 3 370 370 ASN . 25005 3 371 371 SER . 25005 3 372 372 THR . 25005 3 373 373 ALA . 25005 3 374 374 ILE . 25005 3 375 375 GLN . 25005 3 376 376 GLU . 25005 3 377 377 LEU . 25005 3 378 378 PHE . 25005 3 379 379 LYS . 25005 3 380 380 ARG . 25005 3 381 381 ILE . 25005 3 382 382 SER . 25005 3 383 383 GLU . 25005 3 384 384 GLN . 25005 3 385 385 PHE . 25005 3 386 386 THR . 25005 3 387 387 ALA . 25005 3 388 388 MET . 25005 3 389 389 PHE . 25005 3 390 390 ARG . 25005 3 391 391 ARG . 25005 3 392 392 LYS . 25005 3 393 393 ALA . 25005 3 394 394 PHE . 25005 3 395 395 LEU . 25005 3 396 396 HIS . 25005 3 397 397 TRP . 25005 3 398 398 TYR . 25005 3 399 399 THR . 25005 3 400 400 GLY . 25005 3 401 401 GLU . 25005 3 402 402 GLY . 25005 3 403 403 MET . 25005 3 404 404 ASP . 25005 3 405 405 GLU . 25005 3 406 406 MET . 25005 3 407 407 GLU . 25005 3 408 408 PHE . 25005 3 409 409 THR . 25005 3 410 410 GLU . 25005 3 411 411 ALA . 25005 3 412 412 GLU . 25005 3 413 413 SER . 25005 3 414 414 ASN . 25005 3 415 415 MET . 25005 3 416 416 ASN . 25005 3 417 417 ASP . 25005 3 418 418 LEU . 25005 3 419 419 VAL . 25005 3 420 420 SER . 25005 3 421 421 GLU . 25005 3 422 422 TYR . 25005 3 423 423 GLN . 25005 3 424 424 GLN . 25005 3 425 425 TYR . 25005 3 426 426 GLN . 25005 3 427 427 ASP . 25005 3 428 428 ALA . 25005 3 429 429 THR . 25005 3 430 430 ALA . 25005 3 431 431 ASP . 25005 3 432 432 GLU . 25005 3 433 433 GLN . 25005 3 434 434 GLY . 25005 3 435 435 GLU . 25005 3 436 436 PHE . 25005 3 437 437 GLU . 25005 3 438 438 GLU . 25005 3 439 439 GLU . 25005 3 440 440 GLY . 25005 3 441 441 GLU . 25005 3 442 442 GLU . 25005 3 443 443 ASP . 25005 3 444 444 GLU . 25005 3 445 445 ALA . 25005 3 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 . MET 1 1 25005 3 . ARG 2 2 25005 3 . GLU 3 3 25005 3 . ILE 4 4 25005 3 . VAL 5 5 25005 3 . HIS 6 6 25005 3 . ILE 7 7 25005 3 . GLN 8 8 25005 3 . ALA 9 9 25005 3 . GLY 10 10 25005 3 . GLN 11 11 25005 3 . CYS 12 12 25005 3 . GLY 13 13 25005 3 . ASN 14 14 25005 3 . GLN 15 15 25005 3 . ILE 16 16 25005 3 . GLY 17 17 25005 3 . ALA 18 18 25005 3 . LYS 19 19 25005 3 . PHE 20 20 25005 3 . TRP 21 21 25005 3 . GLU 22 22 25005 3 . VAL 23 23 25005 3 . ILE 24 24 25005 3 . SER 25 25 25005 3 . ASP 26 26 25005 3 . GLU 27 27 25005 3 . HIS 28 28 25005 3 . GLY 29 29 25005 3 . ILE 30 30 25005 3 . ASP 31 31 25005 3 . PRO 32 32 25005 3 . THR 33 33 25005 3 . GLY 34 34 25005 3 . SER 35 35 25005 3 . TYR 36 36 25005 3 . HIS 37 37 25005 3 . GLY 38 38 25005 3 . ASP 39 39 25005 3 . SER 40 40 25005 3 . ASP 41 41 25005 3 . LEU 42 42 25005 3 . GLN 43 43 25005 3 . LEU 44 44 25005 3 . GLU 45 45 25005 3 . ARG 46 46 25005 3 . ILE 47 47 25005 3 . ASN 48 48 25005 3 . VAL 49 49 25005 3 . TYR 50 50 25005 3 . TYR 51 51 25005 3 . ASN 52 52 25005 3 . GLU 53 53 25005 3 . ALA 54 54 25005 3 . ALA 55 55 25005 3 . GLY 56 56 25005 3 . ASN 57 57 25005 3 . LYS 58 58 25005 3 . TYR 59 59 25005 3 . VAL 60 60 25005 3 . PRO 61 61 25005 3 . ARG 62 62 25005 3 . ALA 63 63 25005 3 . ILE 64 64 25005 3 . LEU 65 65 25005 3 . VAL 66 66 25005 3 . ASP 67 67 25005 3 . LEU 68 68 25005 3 . GLU 69 69 25005 3 . PRO 70 70 25005 3 . GLY 71 71 25005 3 . THR 72 72 25005 3 . MET 73 73 25005 3 . ASP 74 74 25005 3 . SER 75 75 25005 3 . VAL 76 76 25005 3 . ARG 77 77 25005 3 . SER 78 78 25005 3 . GLY 79 79 25005 3 . PRO 80 80 25005 3 . PHE 81 81 25005 3 . GLY 82 82 25005 3 . GLN 83 83 25005 3 . ILE 84 84 25005 3 . PHE 85 85 25005 3 . ARG 86 86 25005 3 . PRO 87 87 25005 3 . ASP 88 88 25005 3 . ASN 89 89 25005 3 . PHE 90 90 25005 3 . VAL 91 91 25005 3 . PHE 92 92 25005 3 . GLY 93 93 25005 3 . GLN 94 94 25005 3 . SER 95 95 25005 3 . GLY 96 96 25005 3 . ALA 97 97 25005 3 . GLY 98 98 25005 3 . ASN 99 99 25005 3 . ASN 100 100 25005 3 . TRP 101 101 25005 3 . ALA 102 102 25005 3 . LYS 103 103 25005 3 . GLY 104 104 25005 3 . HIS 105 105 25005 3 . TYR 106 106 25005 3 . THR 107 107 25005 3 . GLU 108 108 25005 3 . GLY 109 109 25005 3 . ALA 110 110 25005 3 . GLU 111 111 25005 3 . LEU 112 112 25005 3 . VAL 113 113 25005 3 . ASP 114 114 25005 3 . SER 115 115 25005 3 . VAL 116 116 25005 3 . LEU 117 117 25005 3 . ASP 118 118 25005 3 . VAL 119 119 25005 3 . VAL 120 120 25005 3 . ARG 121 121 25005 3 . LYS 122 122 25005 3 . GLU 123 123 25005 3 . SER 124 124 25005 3 . GLU 125 125 25005 3 . SER 126 126 25005 3 . CYS 127 127 25005 3 . ASP 128 128 25005 3 . CYS 129 129 25005 3 . LEU 130 130 25005 3 . GLN 131 131 25005 3 . GLY 132 132 25005 3 . PHE 133 133 25005 3 . GLN 134 134 25005 3 . LEU 135 135 25005 3 . THR 136 136 25005 3 . HIS 137 137 25005 3 . SER 138 138 25005 3 . LEU 139 139 25005 3 . GLY 140 140 25005 3 . GLY 141 141 25005 3 . GLY 142 142 25005 3 . THR 143 143 25005 3 . GLY 144 144 25005 3 . SER 145 145 25005 3 . GLY 146 146 25005 3 . MET 147 147 25005 3 . GLY 148 148 25005 3 . THR 149 149 25005 3 . LEU 150 150 25005 3 . LEU 151 151 25005 3 . ILE 152 152 25005 3 . SER 153 153 25005 3 . LYS 154 154 25005 3 . ILE 155 155 25005 3 . ARG 156 156 25005 3 . GLU 157 157 25005 3 . GLU 158 158 25005 3 . TYR 159 159 25005 3 . PRO 160 160 25005 3 . ASP 161 161 25005 3 . ARG 162 162 25005 3 . ILE 163 163 25005 3 . MET 164 164 25005 3 . ASN 165 165 25005 3 . THR 166 166 25005 3 . PHE 167 167 25005 3 . SER 168 168 25005 3 . VAL 169 169 25005 3 . VAL 170 170 25005 3 . PRO 171 171 25005 3 . SER 172 172 25005 3 . PRO 173 173 25005 3 . LYS 174 174 25005 3 . VAL 175 175 25005 3 . SER 176 176 25005 3 . ASP 177 177 25005 3 . THR 178 178 25005 3 . VAL 179 179 25005 3 . VAL 180 180 25005 3 . GLU 181 181 25005 3 . PRO 182 182 25005 3 . TYR 183 183 25005 3 . ASN 184 184 25005 3 . ALA 185 185 25005 3 . THR 186 186 25005 3 . LEU 187 187 25005 3 . SER 188 188 25005 3 . VAL 189 189 25005 3 . HIS 190 190 25005 3 . GLN 191 191 25005 3 . LEU 192 192 25005 3 . VAL 193 193 25005 3 . GLU 194 194 25005 3 . ASN 195 195 25005 3 . THR 196 196 25005 3 . ASP 197 197 25005 3 . GLU 198 198 25005 3 . THR 199 199 25005 3 . TYR 200 200 25005 3 . CYS 201 201 25005 3 . ILE 202 202 25005 3 . ASP 203 203 25005 3 . ASN 204 204 25005 3 . GLU 205 205 25005 3 . ALA 206 206 25005 3 . LEU 207 207 25005 3 . TYR 208 208 25005 3 . ASP 209 209 25005 3 . ILE 210 210 25005 3 . CYS 211 211 25005 3 . PHE 212 212 25005 3 . ARG 213 213 25005 3 . THR 214 214 25005 3 . LEU 215 215 25005 3 . LYS 216 216 25005 3 . LEU 217 217 25005 3 . THR 218 218 25005 3 . THR 219 219 25005 3 . PRO 220 220 25005 3 . THR 221 221 25005 3 . TYR 222 222 25005 3 . GLY 223 223 25005 3 . ASP 224 224 25005 3 . LEU 225 225 25005 3 . ASN 226 226 25005 3 . HIS 227 227 25005 3 . LEU 228 228 25005 3 . VAL 229 229 25005 3 . SER 230 230 25005 3 . ALA 231 231 25005 3 . THR 232 232 25005 3 . MET 233 233 25005 3 . SER 234 234 25005 3 . GLY 235 235 25005 3 . VAL 236 236 25005 3 . THR 237 237 25005 3 . THR 238 238 25005 3 . CYS 239 239 25005 3 . LEU 240 240 25005 3 . ARG 241 241 25005 3 . PHE 242 242 25005 3 . PRO 243 243 25005 3 . GLY 244 244 25005 3 . GLN 245 245 25005 3 . LEU 246 246 25005 3 . ASN 247 247 25005 3 . ALA 248 248 25005 3 . ASP 249 249 25005 3 . LEU 250 250 25005 3 . ARG 251 251 25005 3 . LYS 252 252 25005 3 . LEU 253 253 25005 3 . ALA 254 254 25005 3 . VAL 255 255 25005 3 . ASN 256 256 25005 3 . MET 257 257 25005 3 . VAL 258 258 25005 3 . PRO 259 259 25005 3 . PHE 260 260 25005 3 . PRO 261 261 25005 3 . ARG 262 262 25005 3 . LEU 263 263 25005 3 . HIS 264 264 25005 3 . PHE 265 265 25005 3 . PHE 266 266 25005 3 . MET 267 267 25005 3 . PRO 268 268 25005 3 . GLY 269 269 25005 3 . PHE 270 270 25005 3 . ALA 271 271 25005 3 . PRO 272 272 25005 3 . LEU 273 273 25005 3 . THR 274 274 25005 3 . SER 275 275 25005 3 . ARG 276 276 25005 3 . GLY 277 277 25005 3 . SER 278 278 25005 3 . GLN 279 279 25005 3 . GLN 280 280 25005 3 . TYR 281 281 25005 3 . ARG 282 282 25005 3 . ALA 283 283 25005 3 . LEU 284 284 25005 3 . THR 285 285 25005 3 . VAL 286 286 25005 3 . PRO 287 287 25005 3 . GLU 288 288 25005 3 . LEU 289 289 25005 3 . THR 290 290 25005 3 . GLN 291 291 25005 3 . GLN 292 292 25005 3 . MET 293 293 25005 3 . PHE 294 294 25005 3 . ASP 295 295 25005 3 . ALA 296 296 25005 3 . LYS 297 297 25005 3 . ASN 298 298 25005 3 . MET 299 299 25005 3 . MET 300 300 25005 3 . ALA 301 301 25005 3 . ALA 302 302 25005 3 . CYS 303 303 25005 3 . ASP 304 304 25005 3 . PRO 305 305 25005 3 . ARG 306 306 25005 3 . HIS 307 307 25005 3 . GLY 308 308 25005 3 . ARG 309 309 25005 3 . TYR 310 310 25005 3 . LEU 311 311 25005 3 . THR 312 312 25005 3 . VAL 313 313 25005 3 . ALA 314 314 25005 3 . ALA 315 315 25005 3 . VAL 316 316 25005 3 . PHE 317 317 25005 3 . ARG 318 318 25005 3 . GLY 319 319 25005 3 . ARG 320 320 25005 3 . MET 321 321 25005 3 . SER 322 322 25005 3 . MET 323 323 25005 3 . LYS 324 324 25005 3 . GLU 325 325 25005 3 . VAL 326 326 25005 3 . ASP 327 327 25005 3 . GLU 328 328 25005 3 . GLN 329 329 25005 3 . MET 330 330 25005 3 . LEU 331 331 25005 3 . ASN 332 332 25005 3 . VAL 333 333 25005 3 . GLN 334 334 25005 3 . ASN 335 335 25005 3 . LYS 336 336 25005 3 . ASN 337 337 25005 3 . SER 338 338 25005 3 . SER 339 339 25005 3 . TYR 340 340 25005 3 . PHE 341 341 25005 3 . VAL 342 342 25005 3 . GLU 343 343 25005 3 . TRP 344 344 25005 3 . ILE 345 345 25005 3 . PRO 346 346 25005 3 . ASN 347 347 25005 3 . ASN 348 348 25005 3 . VAL 349 349 25005 3 . LYS 350 350 25005 3 . THR 351 351 25005 3 . ALA 352 352 25005 3 . VAL 353 353 25005 3 . CYS 354 354 25005 3 . ASP 355 355 25005 3 . ILE 356 356 25005 3 . PRO 357 357 25005 3 . PRO 358 358 25005 3 . ARG 359 359 25005 3 . GLY 360 360 25005 3 . LEU 361 361 25005 3 . LYS 362 362 25005 3 . MET 363 363 25005 3 . SER 364 364 25005 3 . ALA 365 365 25005 3 . THR 366 366 25005 3 . PHE 367 367 25005 3 . ILE 368 368 25005 3 . GLY 369 369 25005 3 . ASN 370 370 25005 3 . SER 371 371 25005 3 . THR 372 372 25005 3 . ALA 373 373 25005 3 . ILE 374 374 25005 3 . GLN 375 375 25005 3 . GLU 376 376 25005 3 . LEU 377 377 25005 3 . PHE 378 378 25005 3 . LYS 379 379 25005 3 . ARG 380 380 25005 3 . ILE 381 381 25005 3 . SER 382 382 25005 3 . GLU 383 383 25005 3 . GLN 384 384 25005 3 . PHE 385 385 25005 3 . THR 386 386 25005 3 . ALA 387 387 25005 3 . MET 388 388 25005 3 . PHE 389 389 25005 3 . ARG 390 390 25005 3 . ARG 391 391 25005 3 . LYS 392 392 25005 3 . ALA 393 393 25005 3 . PHE 394 394 25005 3 . LEU 395 395 25005 3 . HIS 396 396 25005 3 . TRP 397 397 25005 3 . TYR 398 398 25005 3 . THR 399 399 25005 3 . GLY 400 400 25005 3 . GLU 401 401 25005 3 . GLY 402 402 25005 3 . MET 403 403 25005 3 . ASP 404 404 25005 3 . GLU 405 405 25005 3 . MET 406 406 25005 3 . GLU 407 407 25005 3 . PHE 408 408 25005 3 . THR 409 409 25005 3 . GLU 410 410 25005 3 . ALA 411 411 25005 3 . GLU 412 412 25005 3 . SER 413 413 25005 3 . ASN 414 414 25005 3 . MET 415 415 25005 3 . ASN 416 416 25005 3 . ASP 417 417 25005 3 . LEU 418 418 25005 3 . VAL 419 419 25005 3 . SER 420 420 25005 3 . GLU 421 421 25005 3 . TYR 422 422 25005 3 . GLN 423 423 25005 3 . GLN 424 424 25005 3 . TYR 425 425 25005 3 . GLN 426 426 25005 3 . ASP 427 427 25005 3 . ALA 428 428 25005 3 . THR 429 429 25005 3 . ALA 430 430 25005 3 . ASP 431 431 25005 3 . GLU 432 432 25005 3 . GLN 433 433 25005 3 . GLY 434 434 25005 3 . GLU 435 435 25005 3 . PHE 436 436 25005 3 . GLU 437 437 25005 3 . GLU 438 438 25005 3 . GLU 439 439 25005 3 . GLY 440 440 25005 3 . GLU 441 441 25005 3 . GLU 442 442 25005 3 . ASP 443 443 25005 3 . GLU 444 444 25005 3 . ALA 445 445 25005 3 stop_ save_ save_entity_TA1 _Entity.Sf_category entity _Entity.Sf_framecode entity_TA1 _Entity.Entry_ID 25005 _Entity.ID 4 _Entity.BMRB_code TA1 _Entity.Name TAXOL _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 TA1 _Entity.Nonpolymer_comp_label $chem_comp_TA1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 853.906 _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 TAXOL BMRB 25005 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID TAXOL BMRB 25005 4 TA1 'Three letter code' 25005 4 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 1 TA1 $chem_comp_TA1 25005 4 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 25005 _Entity.ID 5 _Entity.BMRB_code GTP _Entity.Name GUANOSINE-5'-TRIPHOSPHATE _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 GTP _Entity.Nonpolymer_comp_label $chem_comp_GTP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 523.180 _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 GUANOSINE-5'-TRIPHOSPHATE BMRB 25005 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-TRIPHOSPHATE BMRB 25005 5 GTP 'Three letter code' 25005 5 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 1 GTP $chem_comp_GTP 25005 5 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 25005 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CAP-Gly . 10116 organism . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 25005 1 2 2 $Bovine_Alpha_Tubulin . 9913 organism . 'Bos taurus' cattle . . Eukaryota Metazoa Bos taurus . . Brain . . . . . . . . . . 25005 1 3 3 $Bovine_Beta_Tubulin . 9913 organism . 'Bos taurus' cattle . . Eukaryota Metazoa Bos taurus . . Brain . . . . . . . . . . 25005 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 25005 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CAP-Gly . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . PET28B-HIS6-SMT3 . . . 25005 1 2 2 $Bovine_Alpha_Tubulin . 'purified from the natural source' . . . . . . . . . . . . . . . . 25005 1 3 3 $Bovine_Beta_Tubulin . 'purified from the natural source' . . . . . . . . . . . . . . . . 25005 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TA1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TA1 _Chem_comp.Entry_ID 25005 _Chem_comp.ID TA1 _Chem_comp.Provenance PDB _Chem_comp.Name TAXOL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TA1 _Chem_comp.PDB_code TA1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TA1 _Chem_comp.Number_atoms_all 113 _Chem_comp.Number_atoms_nh 62 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C47 H51 N O14' _Chem_comp.Formula_weight 853.906 _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 1JFF _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C ; SMILES_CANONICAL CACTVS 3.341 25005 TA1 ; CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C ; SMILES CACTVS 3.341 25005 TA1 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 25005 TA1 ; CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25005 TA1 ; InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 ; InChI InChI 1.03 25005 TA1 O=C(c1ccccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(=O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C SMILES ACDLabs 10.04 25005 TA1 RCINICONZNJXQF-MZXODVADSA-N InChIKey InChI 1.03 25005 TA1 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 ; (2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate ; 'SYSTEMATIC NAME' ACDLabs 10.04 25005 TA1 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 O01 O01 O01 O01 . O . . N 0 . . . 1 no no . . . . -2.186 . -18.185 . 15.843 . -1.446 2.756 1.663 1 . 25005 TA1 C01 C01 C01 C01 . C . . S 0 . . . 1 no no . . . . -0.785 . -18.375 . 15.566 . -0.438 1.728 1.715 2 . 25005 TA1 C02 C02 C02 C02 . C . . S 0 . . . 1 no no . . . . -0.704 . -19.024 . 14.073 . -1.020 0.589 2.581 3 . 25005 TA1 O02 O02 O02 O02 . O . . N 0 . . . 1 no no . . . . -1.358 . -17.981 . 13.251 . -2.275 0.211 1.905 4 . 25005 TA1 C03 C03 C03 C03 . C . . N 0 . . . 1 no no . . . . -2.647 . -18.245 . 12.732 . -3.425 0.840 2.217 5 . 25005 TA1 O03 O03 O03 O03 . O . . N 0 . . . 1 no no . . . . -3.233 . -19.288 . 12.892 . -3.428 1.719 3.056 6 . 25005 TA1 C04 C04 C04 C04 . C . . N 0 . . . 1 yes no . . . . -3.174 . -17.145 . 11.966 . -4.682 0.461 1.540 7 . 25005 TA1 C05 C05 C05 C05 . C . . N 0 . . . 1 yes no . . . . -4.556 . -16.845 . 12.341 . -5.875 1.111 1.861 8 . 25005 TA1 C06 C06 C06 C06 . C . . N 0 . . . 1 yes no . . . . -5.176 . -15.715 . 11.582 . -7.045 0.753 1.224 9 . 25005 TA1 C07 C07 C07 C07 . C . . N 0 . . . 1 yes no . . . . -4.454 . -15.008 . 10.580 . -7.038 -0.248 0.270 10 . 25005 TA1 C08 C08 C08 C08 . C . . N 0 . . . 1 yes no . . . . -3.272 . -15.352 . 10.344 . -5.860 -0.896 -0.053 11 . 25005 TA1 C09 C09 C09 C09 . C . . N 0 . . . 1 yes no . . . . -2.537 . -16.396 . 10.968 . -4.681 -0.544 0.571 12 . 25005 TA1 C10 C10 C10 C10 . C . . R 0 . . . 1 no no . . . . 0.753 . -19.320 . 13.424 . -0.107 -0.631 2.658 13 . 25005 TA1 C11 C11 C11 C11 . C . . S 0 . . . 1 no no . . . . 0.904 . -18.857 . 11.888 . -0.707 -1.845 1.997 14 . 25005 TA1 O04 O04 O04 O04 . O . . N 0 . . . 1 no no . . . . 0.763 . -17.385 . 11.726 . -0.542 -1.783 0.543 15 . 25005 TA1 C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 1.698 . -16.502 . 12.215 . -0.894 -2.830 -0.218 16 . 25005 TA1 O05 O05 O05 O05 . O . . N 0 . . . 1 no no . . . . 2.691 . -16.802 . 12.808 . -1.443 -3.783 0.282 17 . 25005 TA1 C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 1.273 . -15.089 . 11.877 . -0.605 -2.818 -1.697 18 . 25005 TA1 C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -0.087 . -19.389 . 10.819 . -2.126 -2.235 2.413 19 . 25005 TA1 O06 O06 O06 O06 . O . . N 0 . . . 1 no no . . . . 0.971 . -19.951 . 10.008 . -1.623 -3.281 3.252 20 . 25005 TA1 C15 C15 C15 C15 . C . . R 0 . . . 1 no no . . . . 1.967 . -19.489 . 10.945 . -0.396 -3.240 2.522 21 . 25005 TA1 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 2.846 . -20.661 . 11.495 . 0.829 -3.293 3.435 22 . 25005 TA1 C17 C17 C17 C17 . C . . S 0 . . . 1 no no . . . . 2.790 . -20.819 . 13.009 . 0.653 -2.220 4.503 23 . 25005 TA1 O07 O07 O07 O07 . O . . N 0 . . . 1 no no . . . . 3.601 . -21.957 . 13.402 . -0.584 -2.348 5.187 24 . 25005 TA1 C18 C18 C18 C18 . C . . S 0 . . . 1 no no . . . . 1.295 . -20.908 . 13.584 . 0.741 -0.827 3.870 25 . 25005 TA1 C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 0.485 . -21.943 . 12.746 . 0.251 0.043 5.016 26 . 25005 TA1 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 1.314 . -21.568 . 15.065 . 2.208 -0.525 3.697 27 . 25005 TA1 O08 O08 O08 O08 . O . . N 0 . . . 1 no no . . . . 0.778 . -22.651 . 15.234 . 3.020 -1.439 3.787 28 . 25005 TA1 C21 C21 C21 C21 . C . . R 0 . . . 1 no no . . . . 1.965 . -20.869 . 16.265 . 2.695 0.884 3.424 29 . 25005 TA1 O09 O09 O09 O09 . O . . N 0 . . . 1 no no . . . . 1.774 . -21.744 . 17.458 . 2.672 1.717 4.599 30 . 25005 TA1 C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 2.860 . -22.359 . 18.047 . 3.729 1.740 5.427 31 . 25005 TA1 O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 3.991 . -22.255 . 17.684 . 4.700 1.063 5.185 32 . 25005 TA1 C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 2.420 . -23.191 . 19.220 . 3.704 2.611 6.656 33 . 25005 TA1 C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 1.349 . -19.484 . 16.476 . 1.889 1.358 2.250 34 . 25005 TA1 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 2.141 . -18.351 . 16.320 . 2.141 0.830 1.055 35 . 25005 TA1 C26 C26 C26 C26 . C . . S 0 . . . 1 no no . . . . 1.403 . -16.979 . 16.391 . 1.263 1.206 -0.115 36 . 25005 TA1 O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 2.182 . -15.848 . 15.866 . 1.408 0.177 -1.145 37 . 25005 TA1 C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 2.899 . -15.138 . 16.727 . 2.370 0.289 -2.075 38 . 25005 TA1 O12 O12 O12 O12 . O . . N 0 . . . 1 no no . . . . 3.002 . -15.310 . 17.902 . 3.116 1.240 -2.061 39 . 25005 TA1 C28 C28 C28 C28 . C . . R 0 . . . 1 no no . . . . 3.620 . -13.977 . 15.993 . 2.519 -0.769 -3.136 40 . 25005 TA1 O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . 4.333 . -13.227 . 16.958 . 3.604 -0.427 -4.001 41 . 25005 TA1 C29 C29 C29 C29 . C . . S 0 . . . 1 no no . . . . 2.553 . -13.137 . 15.247 . 1.227 -0.861 -3.951 42 . 25005 TA1 N01 N01 N01 N01 . N . . N 0 . . . 1 no no . . . . 1.529 . -12.785 . 16.224 . 0.957 0.431 -4.585 43 . 25005 TA1 C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 0.243 . -12.531 . 15.886 . -0.313 0.811 -4.825 44 . 25005 TA1 O14 O14 O14 O14 . O . . N 0 . . . 1 no no . . . . -0.166 . -12.558 . 14.731 . -1.234 0.082 -4.515 45 . 25005 TA1 C31 C31 C31 C31 . C . . N 0 . . . 1 yes no . . . . -0.643 . -12.244 . 17.049 . -0.586 2.115 -5.465 46 . 25005 TA1 C32 C32 C32 C32 . C . . N 0 . . . 1 yes no . . . . -0.453 . -11.177 . 17.925 . -1.900 2.512 -5.715 47 . 25005 TA1 C33 C33 C33 C33 . C . . N 0 . . . 1 yes no . . . . -1.330 . -10.964 . 19.023 . -2.148 3.731 -6.312 48 . 25005 TA1 C34 C34 C34 C34 . C . . N 0 . . . 1 yes no . . . . -2.418 . -11.856 . 19.233 . -1.097 4.559 -6.664 49 . 25005 TA1 C35 C35 C35 C35 . C . . N 0 . . . 1 yes no . . . . -2.614 . -12.919 . 18.368 . 0.208 4.171 -6.420 50 . 25005 TA1 C36 C36 C36 C36 . C . . N 0 . . . 1 yes no . . . . -1.756 . -13.137 . 17.285 . 0.469 2.958 -5.818 51 . 25005 TA1 C37 C37 C37 C37 . C . . N 0 . . . 1 yes no . . . . 3.189 . -11.927 . 14.530 . 1.377 -1.920 -5.012 52 . 25005 TA1 C38 C38 C38 C38 . C . . N 0 . . . 1 yes no . . . . 3.585 . -12.088 . 13.192 . 0.523 -3.008 -5.029 53 . 25005 TA1 C39 C39 C39 C39 . C . . N 0 . . . 1 yes no . . . . 4.183 . -11.016 . 12.478 . 0.661 -3.979 -6.002 54 . 25005 TA1 C40 C40 C40 C40 . C . . N 0 . . . 1 yes no . . . . 4.378 . -9.778 . 13.115 . 1.651 -3.863 -6.960 55 . 25005 TA1 C41 C41 C41 C41 . C . . N 0 . . . 1 yes no . . . . 3.987 . -9.614 . 14.432 . 2.504 -2.776 -6.944 56 . 25005 TA1 C42 C42 C42 C42 . C . . N 0 . . . 1 yes no . . . . 3.388 . -10.685 . 15.155 . 2.364 -1.802 -5.973 57 . 25005 TA1 C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 0.056 . -17.009 . 15.571 . -0.203 1.277 0.287 58 . 25005 TA1 C44 C44 C44 C44 . C . . N 0 . . . 1 no no . . . . 3.631 . -18.329 . 15.996 . 3.301 -0.122 0.837 59 . 25005 TA1 C45 C45 C45 C45 . C . . N 0 . . . 1 no no . . . . -0.221 . -19.343 . 16.788 . 0.801 2.375 2.311 60 . 25005 TA1 C46 C46 C46 C46 . C . . N 0 . . . 1 no no . . . . -0.402 . -18.690 . 18.233 . 1.190 3.610 1.477 61 . 25005 TA1 C47 C47 C47 C47 . C . . N 0 . . . 1 no no . . . . -1.075 . -20.628 . 16.890 . 0.473 2.895 3.706 62 . 25005 TA1 H011 H011 H011 1H01 . H . . N 0 . . . 0 no no . . . . -2.233 . -17.806 . 16.713 . -2.231 2.357 1.262 63 . 25005 TA1 H021 H021 H021 1H02 . H . . N 0 . . . 0 no no . . . . -1.154 . -20.043 . 14.116 . -1.335 0.980 3.543 64 . 25005 TA1 H051 H051 H051 1H05 . H . . N 0 . . . 0 no no . . . . -5.081 . -17.417 . 13.123 . -5.882 1.893 2.607 65 . 25005 TA1 H061 H061 H061 1H06 . H . . N 0 . . . 0 no no . . . . -6.212 . -15.388 . 11.769 . -7.969 1.255 1.472 66 . 25005 TA1 HC71 HC71 HC71 1HC7 . H . . N 0 . . . 0 no no . . . . -4.821 . -14.167 . 9.967 . -7.957 -0.524 -0.225 67 . 25005 TA1 H081 H081 H081 1H08 . H . . N 0 . . . 0 no no . . . . -2.859 . -14.706 . 9.550 . -5.861 -1.677 -0.798 68 . 25005 TA1 H091 H091 H091 1H09 . H . . N 0 . . . 0 no no . . . . -1.495 . -16.620 . 10.684 . -3.762 -1.051 0.318 69 . 25005 TA1 H101 H101 H101 1H10 . H . . N 0 . . . 0 no no . . . . 1.412 . -18.674 . 14.050 . 0.663 -0.382 1.891 70 . 25005 TA1 H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 2.030 . -14.373 . 12.273 . -0.960 -3.746 -2.144 71 . 25005 TA1 H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 1.091 . -14.951 . 10.785 . -1.114 -1.973 -2.160 72 . 25005 TA1 H133 H133 H133 3H13 . H . . N 0 . . . 0 no no . . . . 0.243 . -14.858 . 12.238 . 0.469 -2.726 -1.856 73 . 25005 TA1 H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . -0.921 . -20.052 . 11.145 . -2.737 -2.608 1.585 74 . 25005 TA1 H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . -0.801 . -18.674 . 10.347 . -2.663 -1.487 3.003 75 . 25005 TA1 H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . 2.795 . -18.812 . 10.630 . -0.346 -3.990 1.730 76 . 25005 TA1 H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 2.580 . -21.619 . 10.991 . 1.728 -3.105 2.851 77 . 25005 TA1 H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . 3.901 . -20.553 . 11.151 . 0.893 -4.278 3.900 78 . 25005 TA1 H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 3.212 . -19.894 . 13.467 . 1.471 -2.297 5.227 79 . 25005 TA1 H071 H071 H071 1H07 . H . . N 0 . . . 0 no no . . . . 3.566 . -22.055 . 14.346 . -0.601 -3.235 5.570 80 . 25005 TA1 H191 H191 H191 1H19 . H . . N 0 . . . 0 no no . . . . 0.843 . -22.993 . 12.851 . 0.676 1.043 4.920 81 . 25005 TA1 H192 H192 H192 2H19 . H . . N 0 . . . 0 no no . . . . -0.602 . -21.874 . 12.984 . -0.836 0.106 4.985 82 . 25005 TA1 H193 H193 H193 3H19 . H . . N 0 . . . 0 no no . . . . 0.461 . -21.644 . 11.672 . 0.563 -0.393 5.964 83 . 25005 TA1 H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . 3.054 . -20.712 . 16.087 . 3.767 0.825 3.121 84 . 25005 TA1 H231 H231 H231 1H23 . H . . N 0 . . . 0 no no . . . . 3.297 . -23.687 . 19.695 . 4.642 2.499 7.200 85 . 25005 TA1 H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . 1.832 . -22.593 . 19.955 . 3.577 3.653 6.361 86 . 25005 TA1 H233 H233 H233 3H23 . H . . N 0 . . . 0 no no . . . . 1.631 . -23.925 . 18.935 . 2.874 2.311 7.297 87 . 25005 TA1 H261 H261 H261 1H26 . H . . N 0 . . . 0 no no . . . . 1.226 . -16.825 . 17.481 . 1.590 2.147 -0.554 88 . 25005 TA1 H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 4.351 . -14.341 . 15.234 . 2.720 -1.731 -2.664 89 . 25005 TA1 HO11 HO11 HO11 1HO1 . H . . N 0 . . . 0 no no . . . . 4.774 . -12.516 . 16.508 . 3.387 0.427 -4.398 90 . 25005 TA1 H291 H291 H291 1H29 . H . . N 0 . . . 0 no no . . . . 2.074 . -13.716 . 14.423 . 0.400 -1.122 -3.291 91 . 25005 TA1 HN01 HN01 HN01 1HN0 . H . . N 0 . . . 0 no no . . . . 1.727 . -12.710 . 17.221 . 1.692 1.013 -4.833 92 . 25005 TA1 H321 H321 H321 1H32 . H . . N 0 . . . 0 no no . . . . 0.397 . -10.496 . 17.748 . -2.722 1.867 -5.441 93 . 25005 TA1 H331 H331 H331 1H33 . H . . N 0 . . . 0 no no . . . . -1.167 . -10.113 . 19.706 . -3.165 4.039 -6.506 94 . 25005 TA1 H341 H341 H341 1H34 . H . . N 0 . . . 0 no no . . . . -3.117 . -11.722 . 20.075 . -1.296 5.511 -7.132 95 . 25005 TA1 H351 H351 H351 1H35 . H . . N 0 . . . 0 no no . . . . -3.463 . -13.600 . 18.543 . 1.024 4.822 -6.697 96 . 25005 TA1 H361 H361 H361 1H36 . H . . N 0 . . . 0 no no . . . . -1.954 . -13.999 . 16.627 . 1.489 2.656 -5.627 97 . 25005 TA1 H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 3.425 . -13.061 . 12.699 . -0.249 -3.098 -4.280 98 . 25005 TA1 H391 H391 H391 1H39 . H . . N 0 . . . 0 no no . . . . 4.496 . -11.145 . 11.428 . -0.005 -4.829 -6.015 99 . 25005 TA1 H401 H401 H401 1H40 . H . . N 0 . . . 0 no no . . . . 4.839 . -8.931 . 12.579 . 1.758 -4.623 -7.720 100 . 25005 TA1 H411 H411 H411 1H41 . H . . N 0 . . . 0 no no . . . . 4.152 . -8.631 . 14.904 . 3.278 -2.685 -7.692 101 . 25005 TA1 H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 3.076 . -10.551 . 16.204 . 3.030 -0.952 -5.960 102 . 25005 TA1 H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 0.259 . -16.699 . 14.519 . -0.675 0.312 0.123 103 . 25005 TA1 H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . -0.600 . -16.175 . 15.912 . -0.704 1.993 -0.380 104 . 25005 TA1 H441 H441 H441 1H44 . H . . N 0 . . . 0 no no . . . . 4.265 . -17.420 . 15.871 . 3.335 -0.419 -0.210 105 . 25005 TA1 H442 H442 H442 2H44 . H . . N 0 . . . 0 no no . . . . 4.129 . -18.954 . 16.772 . 4.234 0.374 1.104 106 . 25005 TA1 H443 H443 H443 3H44 . H . . N 0 . . . 0 no no . . . . 3.757 . -18.929 . 15.065 . 3.169 -1.005 1.461 107 . 25005 TA1 H461 H461 H461 1H46 . H . . N 0 . . . 0 no no . . . . -0.022 . -19.341 . 19.054 . 1.204 3.344 0.420 108 . 25005 TA1 H462 H462 H462 2H46 . H . . N 0 . . . 0 no no . . . . 0.068 . -17.680 . 18.275 . 0.462 4.404 1.643 109 . 25005 TA1 H463 H463 H463 3H46 . H . . N 0 . . . 0 no no . . . . -1.464 . -18.403 . 18.410 . 2.179 3.955 1.779 110 . 25005 TA1 H471 H471 H471 1H47 . H . . N 0 . . . 0 no no . . . . -0.695 . -21.279 . 17.711 . 1.398 3.119 4.237 111 . 25005 TA1 H472 H472 H472 2H47 . H . . N 0 . . . 0 no no . . . . -2.159 . -20.398 . 17.007 . -0.127 3.801 3.624 112 . 25005 TA1 H473 H473 H473 3H47 . H . . N 0 . . . 0 no no . . . . -1.126 . -21.172 . 15.918 . -0.085 2.136 4.254 113 . 25005 TA1 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 O01 C01 no N 1 . 25005 TA1 2 . SING O01 H011 no N 2 . 25005 TA1 3 . SING C01 C02 no N 3 . 25005 TA1 4 . SING C01 C43 no N 4 . 25005 TA1 5 . SING C01 C45 no N 5 . 25005 TA1 6 . SING C02 O02 no N 6 . 25005 TA1 7 . SING C02 C10 no N 7 . 25005 TA1 8 . SING C02 H021 no N 8 . 25005 TA1 9 . SING O02 C03 no N 9 . 25005 TA1 10 . DOUB C03 O03 no N 10 . 25005 TA1 11 . SING C03 C04 no N 11 . 25005 TA1 12 . DOUB C04 C05 yes N 12 . 25005 TA1 13 . SING C04 C09 yes N 13 . 25005 TA1 14 . SING C05 C06 yes N 14 . 25005 TA1 15 . SING C05 H051 no N 15 . 25005 TA1 16 . DOUB C06 C07 yes N 16 . 25005 TA1 17 . SING C06 H061 no N 17 . 25005 TA1 18 . SING C07 C08 yes N 18 . 25005 TA1 19 . SING C07 HC71 no N 19 . 25005 TA1 20 . DOUB C08 C09 yes N 20 . 25005 TA1 21 . SING C08 H081 no N 21 . 25005 TA1 22 . SING C09 H091 no N 22 . 25005 TA1 23 . SING C10 C11 no N 23 . 25005 TA1 24 . SING C10 C18 no N 24 . 25005 TA1 25 . SING C10 H101 no N 25 . 25005 TA1 26 . SING C11 O04 no N 26 . 25005 TA1 27 . SING C11 C14 no N 27 . 25005 TA1 28 . SING C11 C15 no N 28 . 25005 TA1 29 . SING O04 C12 no N 29 . 25005 TA1 30 . DOUB C12 O05 no N 30 . 25005 TA1 31 . SING C12 C13 no N 31 . 25005 TA1 32 . SING C13 H131 no N 32 . 25005 TA1 33 . SING C13 H132 no N 33 . 25005 TA1 34 . SING C13 H133 no N 34 . 25005 TA1 35 . SING C14 O06 no N 35 . 25005 TA1 36 . SING C14 H141 no N 36 . 25005 TA1 37 . SING C14 H142 no N 37 . 25005 TA1 38 . SING O06 C15 no N 38 . 25005 TA1 39 . SING C15 C16 no N 39 . 25005 TA1 40 . SING C15 H151 no N 40 . 25005 TA1 41 . SING C16 C17 no N 41 . 25005 TA1 42 . SING C16 H161 no N 42 . 25005 TA1 43 . SING C16 H162 no N 43 . 25005 TA1 44 . SING C17 O07 no N 44 . 25005 TA1 45 . SING C17 C18 no N 45 . 25005 TA1 46 . SING C17 H171 no N 46 . 25005 TA1 47 . SING O07 H071 no N 47 . 25005 TA1 48 . SING C18 C19 no N 48 . 25005 TA1 49 . SING C18 C20 no N 49 . 25005 TA1 50 . SING C19 H191 no N 50 . 25005 TA1 51 . SING C19 H192 no N 51 . 25005 TA1 52 . SING C19 H193 no N 52 . 25005 TA1 53 . DOUB C20 O08 no N 53 . 25005 TA1 54 . SING C20 C21 no N 54 . 25005 TA1 55 . SING C21 O09 no N 55 . 25005 TA1 56 . SING C21 C24 no N 56 . 25005 TA1 57 . SING C21 H211 no N 57 . 25005 TA1 58 . SING O09 C22 no N 58 . 25005 TA1 59 . DOUB C22 O10 no N 59 . 25005 TA1 60 . SING C22 C23 no N 60 . 25005 TA1 61 . SING C23 H231 no N 61 . 25005 TA1 62 . SING C23 H232 no N 62 . 25005 TA1 63 . SING C23 H233 no N 63 . 25005 TA1 64 . DOUB C24 C25 no N 64 . 25005 TA1 65 . SING C24 C45 no N 65 . 25005 TA1 66 . SING C25 C26 no N 66 . 25005 TA1 67 . SING C25 C44 no N 67 . 25005 TA1 68 . SING C26 O11 no N 68 . 25005 TA1 69 . SING C26 C43 no N 69 . 25005 TA1 70 . SING C26 H261 no N 70 . 25005 TA1 71 . SING O11 C27 no N 71 . 25005 TA1 72 . DOUB C27 O12 no N 72 . 25005 TA1 73 . SING C27 C28 no N 73 . 25005 TA1 74 . SING C28 O13 no N 74 . 25005 TA1 75 . SING C28 C29 no N 75 . 25005 TA1 76 . SING C28 H281 no N 76 . 25005 TA1 77 . SING O13 HO11 no N 77 . 25005 TA1 78 . SING C29 N01 no N 78 . 25005 TA1 79 . SING C29 C37 no N 79 . 25005 TA1 80 . SING C29 H291 no N 80 . 25005 TA1 81 . SING N01 C30 no N 81 . 25005 TA1 82 . SING N01 HN01 no N 82 . 25005 TA1 83 . DOUB C30 O14 no N 83 . 25005 TA1 84 . SING C30 C31 no N 84 . 25005 TA1 85 . DOUB C31 C32 yes N 85 . 25005 TA1 86 . SING C31 C36 yes N 86 . 25005 TA1 87 . SING C32 C33 yes N 87 . 25005 TA1 88 . SING C32 H321 no N 88 . 25005 TA1 89 . DOUB C33 C34 yes N 89 . 25005 TA1 90 . SING C33 H331 no N 90 . 25005 TA1 91 . SING C34 C35 yes N 91 . 25005 TA1 92 . SING C34 H341 no N 92 . 25005 TA1 93 . DOUB C35 C36 yes N 93 . 25005 TA1 94 . SING C35 H351 no N 94 . 25005 TA1 95 . SING C36 H361 no N 95 . 25005 TA1 96 . DOUB C37 C38 yes N 96 . 25005 TA1 97 . SING C37 C42 yes N 97 . 25005 TA1 98 . SING C38 C39 yes N 98 . 25005 TA1 99 . SING C38 H381 no N 99 . 25005 TA1 100 . DOUB C39 C40 yes N 100 . 25005 TA1 101 . SING C39 H391 no N 101 . 25005 TA1 102 . SING C40 C41 yes N 102 . 25005 TA1 103 . SING C40 H401 no N 103 . 25005 TA1 104 . DOUB C41 C42 yes N 104 . 25005 TA1 105 . SING C41 H411 no N 105 . 25005 TA1 106 . SING C42 H421 no N 106 . 25005 TA1 107 . SING C43 H431 no N 107 . 25005 TA1 108 . SING C43 H432 no N 108 . 25005 TA1 109 . SING C44 H441 no N 109 . 25005 TA1 110 . SING C44 H442 no N 110 . 25005 TA1 111 . SING C44 H443 no N 111 . 25005 TA1 112 . SING C45 C46 no N 112 . 25005 TA1 113 . SING C45 C47 no N 113 . 25005 TA1 114 . SING C46 H461 no N 114 . 25005 TA1 115 . SING C46 H462 no N 115 . 25005 TA1 116 . SING C46 H463 no N 116 . 25005 TA1 117 . SING C47 H471 no N 117 . 25005 TA1 118 . SING C47 H472 no N 118 . 25005 TA1 119 . SING C47 H473 no N 119 . 25005 TA1 stop_ save_ save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 25005 _Chem_comp.ID GTP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GTP _Chem_comp.PDB_code GTP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-03-23 _Chem_comp.Modified_date 2013-03-23 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GTP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H16 N5 O14 P3' _Chem_comp.Formula_weight 523.180 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QRA _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 25005 GTP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 25005 GTP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 25005 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 25005 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 25005 GTP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 25005 GTP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25005 GTP 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 ; [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25005 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 25005 GTP 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 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 4.566 . 31.391 . 21.635 . -6.030 -2.367 0.637 1 . 25005 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 25005 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 25005 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 25005 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 25005 GTP PB PB PB PB . P . . N 0 . . . 1 no no . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 25005 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 25005 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 25005 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 25005 GTP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 25005 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 25005 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 25005 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 25005 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 25005 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 25005 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 25005 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 25005 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 25005 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 25005 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 25005 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 25005 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 25005 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 25005 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 25005 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 25005 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 25005 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 25005 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 25005 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 25005 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 25005 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 25005 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 25005 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 no no . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 25005 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 no no . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 25005 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 25005 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 25005 GTP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 9.819 . 33.672 . 21.910 . 0.335 2.352 -1.324 37 . 25005 GTP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 10.469 . 32.007 . 21.735 . -0.086 3.688 -0.226 38 . 25005 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 25005 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 25005 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 25005 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 25005 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 25005 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 25005 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 25005 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 25005 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 25005 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 25005 GTP 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 . DOUB PG O1G no N 1 . 25005 GTP 2 . SING PG O2G no N 2 . 25005 GTP 3 . SING PG O3G no N 3 . 25005 GTP 4 . SING PG O3B no N 4 . 25005 GTP 5 . SING O2G HOG2 no N 5 . 25005 GTP 6 . SING O3G HOG3 no N 6 . 25005 GTP 7 . SING O3B PB no N 7 . 25005 GTP 8 . DOUB PB O1B no N 8 . 25005 GTP 9 . SING PB O2B no N 9 . 25005 GTP 10 . SING PB O3A no N 10 . 25005 GTP 11 . SING O2B HOB2 no N 11 . 25005 GTP 12 . SING O3A PA no N 12 . 25005 GTP 13 . DOUB PA O1A no N 13 . 25005 GTP 14 . SING PA O2A no N 14 . 25005 GTP 15 . SING PA O5' no N 15 . 25005 GTP 16 . SING O2A HOA2 no N 16 . 25005 GTP 17 . SING O5' C5' no N 17 . 25005 GTP 18 . SING C5' C4' no N 18 . 25005 GTP 19 . SING C5' H5' no N 19 . 25005 GTP 20 . SING C5' H5'' no N 20 . 25005 GTP 21 . SING C4' O4' no N 21 . 25005 GTP 22 . SING C4' C3' no N 22 . 25005 GTP 23 . SING C4' H4' no N 23 . 25005 GTP 24 . SING O4' C1' no N 24 . 25005 GTP 25 . SING C3' O3' no N 25 . 25005 GTP 26 . SING C3' C2' no N 26 . 25005 GTP 27 . SING C3' H3' no N 27 . 25005 GTP 28 . SING O3' HO3' no N 28 . 25005 GTP 29 . SING C2' O2' no N 29 . 25005 GTP 30 . SING C2' C1' no N 30 . 25005 GTP 31 . SING C2' H2' no N 31 . 25005 GTP 32 . SING O2' HO2' no N 32 . 25005 GTP 33 . SING C1' N9 no N 33 . 25005 GTP 34 . SING C1' H1' no N 34 . 25005 GTP 35 . SING N9 C8 yes N 35 . 25005 GTP 36 . SING N9 C4 yes N 36 . 25005 GTP 37 . DOUB C8 N7 yes N 37 . 25005 GTP 38 . SING C8 H8 no N 38 . 25005 GTP 39 . SING N7 C5 yes N 39 . 25005 GTP 40 . SING C5 C6 no N 40 . 25005 GTP 41 . DOUB C5 C4 yes N 41 . 25005 GTP 42 . DOUB C6 O6 no N 42 . 25005 GTP 43 . SING C6 N1 no N 43 . 25005 GTP 44 . SING N1 C2 no N 44 . 25005 GTP 45 . SING N1 HN1 no N 45 . 25005 GTP 46 . SING C2 N2 no N 46 . 25005 GTP 47 . DOUB C2 N3 no N 47 . 25005 GTP 48 . SING N2 HN21 no N 48 . 25005 GTP 49 . SING N2 HN22 no N 49 . 25005 GTP 50 . SING N3 C4 no N 50 . 25005 GTP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25005 _Sample.ID 1 _Sample.Type 'hydrated solid' _Sample.Sub_type . _Sample.Details 'The GTP and taxol are used for microtubule polymerization and stabilization' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 CAP-Gly '[U-100% 13C; U-100% 15N]' . . 1 $CAP-Gly . . . 1.4 2.0 mg . . . . 25005 1 2 'Bovine Alpha Tubulin' 'natural abundance' . . 2 $Bovine_Alpha_Tubulin . . 5 . . mg . . . . 25005 1 3 'Bovine Beta Tubulin' 'natural abundance' . . 3 $Bovine_Beta_Tubulin . . 5 . . mg . . . . 25005 1 4 Taxol 'natural abundance' . . 4 $entity_TA1 . . 5 . . uM . . . . 25005 1 5 GTP 'natural abundance' . . 5 $entity_GTP . . 1 . . mM . . . . 25005 1 6 GDP 'natural abundance' . . . . . . . . 1 mM . . . . 25005 1 7 H2O 'natural abundance' . . . . . . 100 . . % . . . . 25005 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25005 _Sample.ID 2 _Sample.Type 'hydrated solid' _Sample.Sub_type . _Sample.Details 'The GTP and taxol are used for microtubule polymerization and stabilization' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 CAP-Gly '[2-13C]-glucose; U-100% 15N' . . 1 $CAP-Gly . . . 1.4 2.0 mg . . . . 25005 2 2 'Bovine Alpha Tubulin' 'natural abundance' . . 2 $Bovine_Alpha_Tubulin . . 5 . . mg . . . . 25005 2 3 'Bovine Beta Tubulin' 'natural abundance' . . 3 $Bovine_Beta_Tubulin . . 5 . . mg . . . . 25005 2 4 Taxol 'natural abundance' . . 4 $entity_TA1 . . 5 . . uM . . . . 25005 2 5 GTP 'natural abundance' . . 5 $entity_GTP . . 1 . . mM . . . . 25005 2 6 GDP 'natural abundance' . . . . . . . . 1 mM . . . . 25005 2 7 H2O 'natural abundance' . . . . . . 100 . . % . . . . 25005 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25005 _Sample.ID 3 _Sample.Type 'hydrated solid' _Sample.Sub_type . _Sample.Details 'The GTP and taxol are used for microtubule polymerization and stabilization' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 CAP-Gly '[1,3-13C]-glucose; U-100% 15N' . . 1 $CAP-Gly . . . 1.4 2.0 mg . . . . 25005 3 2 'Bovine Alpha Tubulin' 'natural abundance' . . 2 $Bovine_Alpha_Tubulin . . 5 . . mg . . . . 25005 3 3 'Bovine Beta Tubulin' 'natural abundance' . . 3 $Bovine_Beta_Tubulin . . 5 . . mg . . . . 25005 3 4 Taxol 'natural abundance' . . 4 $entity_TA1 . . 5 . . uM . . . . 25005 3 5 GTP 'natural abundance' . . 5 $entity_GTP . . 1 . . mM . . . . 25005 3 6 GDP 'natural abundance' . . . . . . . . 1 mM . . . . 25005 3 7 H2O 'natural abundance' . . . . . . 100 . . % . . . . 25005 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25005 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Sample_1,2,3 were prepared with the same sample conditions.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.0737 . M 25005 1 pH 6.0 . pH 25005 1 pressure 1 . atm 25005 1 temperature 244 . K 25005 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25005 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25005 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25005 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25005 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25005 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25005 2 'peak picking' 25005 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25005 _Software.ID 3 _Software.Name TALOS _Software.Version TALOS+ _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax' . . 25005 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'torsion angle prediction' 25005 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25005 _Software.ID 4 _Software.Name X-PLOR_NIH _Software.Version 2.35 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25005 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25005 4 'structure solution' 25005 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25005 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25005 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 25005 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25005 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D CORD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25005 1 2 '2D CORD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25005 1 3 '2D CORD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25005 1 4 '2D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25005 1 5 '2D NCACX' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25005 1 6 '2D PAIN-CP' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25005 1 7 '2D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25005 1 8 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25005 1 9 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25005 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25005 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 25005 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 25005 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25005 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D CORD' . . . 25005 1 4 '2D NCACX' . . . 25005 1 5 '2D NCACX' . . . 25005 1 6 '2D PAIN-CP' . . . 25005 1 7 '2D NCOCX' . . . 25005 1 8 '3D NCACX' . . . 25005 1 9 '3D NCOCX' . . . 25005 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 8 8 PRO CA C 13 62.81 0.30 . 1 . . . C 26 PRO CA . 25005 1 2 . 1 1 8 8 PRO CB C 13 32.48 0.30 . 1 . . . C 26 PRO CB . 25005 1 3 . 1 1 8 8 PRO CG C 13 27.65 0.30 . 1 . . . C 26 PRO CG . 25005 1 4 . 1 1 9 9 LEU CA C 13 55.43 0.30 . 1 . . . C 27 LEU CA . 25005 1 5 . 1 1 9 9 LEU CG C 13 27.36 0.30 . 1 . . . C 27 LEU CG . 25005 1 6 . 1 1 9 9 LEU CD1 C 13 25.31 0.30 . 2 . . . C 27 LEU CD1 . 25005 1 7 . 1 1 9 9 LEU CD2 C 13 25.31 0.30 . 2 . . . C 27 LEU CD2 . 25005 1 8 . 1 1 9 9 LEU N N 15 124.28 0.30 . 1 . . . C 27 LEU N . 25005 1 9 . 1 1 10 10 ARG C C 13 175.29 0.30 . 1 . . . C 28 ARG C . 25005 1 10 . 1 1 10 10 ARG CA C 13 53.99 0.30 . 1 . . . C 28 ARG CA . 25005 1 11 . 1 1 10 10 ARG N N 15 122.44 0.30 . 1 . . . C 28 ARG N . 25005 1 12 . 1 1 11 11 VAL C C 13 177.88 0.30 . 1 . . . C 29 VAL C . 25005 1 13 . 1 1 11 11 VAL CA C 13 66.38 0.30 . 1 . . . C 29 VAL CA . 25005 1 14 . 1 1 11 11 VAL CB C 13 30.98 0.30 . 1 . . . C 29 VAL CB . 25005 1 15 . 1 1 11 11 VAL CG1 C 13 23.14 0.30 . 2 . . . C 29 VAL CG1 . 25005 1 16 . 1 1 11 11 VAL CG2 C 13 21.74 0.30 . 2 . . . C 29 VAL CG2 . 25005 1 17 . 1 1 11 11 VAL N N 15 121.65 0.30 . 1 . . . C 29 VAL N . 25005 1 18 . 1 1 12 12 GLY C C 13 173.97 0.30 . 1 . . . C 30 GLY C . 25005 1 19 . 1 1 12 12 GLY CA C 13 45.17 0.30 . 1 . . . C 30 GLY CA . 25005 1 20 . 1 1 12 12 GLY N N 15 116.87 0.30 . 1 . . . C 30 GLY N . 25005 1 21 . 1 1 13 13 SER C C 13 173.17 0.30 . 1 . . . C 31 SER C . 25005 1 22 . 1 1 13 13 SER CA C 13 61.87 0.30 . 1 . . . C 31 SER CA . 25005 1 23 . 1 1 13 13 SER CB C 13 63.84 0.30 . 1 . . . C 31 SER CB . 25005 1 24 . 1 1 13 13 SER N N 15 118.49 0.30 . 1 . . . C 31 SER N . 25005 1 25 . 1 1 14 14 ARG C C 13 176.16 0.30 . 1 . . . C 32 ARG C . 25005 1 26 . 1 1 14 14 ARG CA C 13 53.43 0.30 . 1 . . . C 32 ARG CA . 25005 1 27 . 1 1 14 14 ARG CB C 13 29.61 0.30 . 1 . . . C 32 ARG CB . 25005 1 28 . 1 1 14 14 ARG CG C 13 28.04 0.30 . 1 . . . C 32 ARG CG . 25005 1 29 . 1 1 14 14 ARG N N 15 125.43 0.30 . 1 . . . C 32 ARG N . 25005 1 30 . 1 1 15 15 VAL C C 13 173.97 0.30 . 1 . . . C 33 VAL C . 25005 1 31 . 1 1 15 15 VAL CA C 13 57.77 0.30 . 1 . . . C 33 VAL CA . 25005 1 32 . 1 1 15 15 VAL CB C 13 37.72 0.30 . 1 . . . C 33 VAL CB . 25005 1 33 . 1 1 15 15 VAL CG1 C 13 22.87 0.30 . 2 . . . C 33 VAL CG1 . 25005 1 34 . 1 1 15 15 VAL CG2 C 13 18.14 0.30 . 2 . . . C 33 VAL CG2 . 25005 1 35 . 1 1 15 15 VAL N N 15 113.67 0.30 . 1 . . . C 33 VAL N . 25005 1 36 . 1 1 16 16 GLU C C 13 175.96 0.30 . 1 . . . C 34 GLU C . 25005 1 37 . 1 1 16 16 GLU CA C 13 54.07 0.30 . 1 . . . C 34 GLU CA . 25005 1 38 . 1 1 16 16 GLU CB C 13 33.42 0.30 . 1 . . . C 34 GLU CB . 25005 1 39 . 1 1 16 16 GLU N N 15 118.70 0.30 . 1 . . . C 34 GLU N . 25005 1 40 . 1 1 17 17 VAL C C 13 175.91 0.30 . 1 . . . C 35 VAL C . 25005 1 41 . 1 1 17 17 VAL CA C 13 62.97 0.30 . 1 . . . C 35 VAL CA . 25005 1 42 . 1 1 17 17 VAL CB C 13 32.26 0.30 . 1 . . . C 35 VAL CB . 25005 1 43 . 1 1 17 17 VAL N N 15 124.88 0.30 . 1 . . . C 35 VAL N . 25005 1 44 . 1 1 18 18 ILE C C 13 179.23 0.30 . 1 . . . C 36 ILE C . 25005 1 45 . 1 1 18 18 ILE CA C 13 63.89 0.30 . 1 . . . C 36 ILE CA . 25005 1 46 . 1 1 18 18 ILE CB C 13 38.42 0.30 . 1 . . . C 36 ILE CB . 25005 1 47 . 1 1 18 18 ILE CG1 C 13 29.17 0.30 . 1 . . . C 36 ILE CG1 . 25005 1 48 . 1 1 18 18 ILE CG2 C 13 17.33 0.30 . 1 . . . C 36 ILE CG2 . 25005 1 49 . 1 1 18 18 ILE CD1 C 13 14.11 0.30 . 1 . . . C 36 ILE CD1 . 25005 1 50 . 1 1 18 18 ILE N N 15 132.32 0.30 . 1 . . . C 36 ILE N . 25005 1 51 . 1 1 19 19 GLY CA C 13 45.60 0.30 . 1 . . . C 37 GLY CA . 25005 1 52 . 1 1 19 19 GLY N N 15 117.77 0.30 . 1 . . . C 37 GLY N . 25005 1 53 . 1 1 20 20 LYS CB C 13 31.05 0.30 . 1 . . . C 38 LYS CB . 25005 1 54 . 1 1 20 20 LYS CG C 13 25.30 0.30 . 1 . . . C 38 LYS CG . 25005 1 55 . 1 1 20 20 LYS N N 15 116.93 0.30 . 1 . . . C 38 LYS N . 25005 1 56 . 1 1 21 21 GLY C C 13 173.49 0.30 . 1 . . . C 39 GLY C . 25005 1 57 . 1 1 21 21 GLY CA C 13 45.95 0.30 . 1 . . . C 39 GLY CA . 25005 1 58 . 1 1 21 21 GLY N N 15 104.16 0.30 . 1 . . . C 39 GLY N . 25005 1 59 . 1 1 22 22 HIS C C 13 175.41 0.30 . 1 . . . C 40 HIS C . 25005 1 60 . 1 1 22 22 HIS CA C 13 55.41 0.30 . 1 . . . C 40 HIS CA . 25005 1 61 . 1 1 22 22 HIS CB C 13 32.24 0.30 . 1 . . . C 40 HIS CB . 25005 1 62 . 1 1 22 22 HIS N N 15 116.38 0.30 . 1 . . . C 40 HIS N . 25005 1 63 . 1 1 23 23 ARG C C 13 177.52 0.30 . 1 . . . C 41 ARG C . 25005 1 64 . 1 1 23 23 ARG CA C 13 55.12 0.30 . 1 . . . C 41 ARG CA . 25005 1 65 . 1 1 23 23 ARG CB C 13 32.26 0.30 . 1 . . . C 41 ARG CB . 25005 1 66 . 1 1 23 23 ARG CD C 13 43.62 0.30 . 1 . . . C 41 ARG CD . 25005 1 67 . 1 1 23 23 ARG N N 15 123.12 0.30 . 1 . . . C 41 ARG N . 25005 1 68 . 1 1 24 24 GLY C C 13 170.58 0.30 . 1 . . . C 42 GLY C . 25005 1 69 . 1 1 24 24 GLY CA C 13 47.33 0.30 . 1 . . . C 42 GLY CA . 25005 1 70 . 1 1 24 24 GLY N N 15 107.40 0.30 . 1 . . . C 42 GLY N . 25005 1 71 . 1 1 25 25 THR C C 13 174.52 0.30 . 1 . . . C 43 THR C . 25005 1 72 . 1 1 25 25 THR CA C 13 60.41 0.30 . 1 . . . C 43 THR CA . 25005 1 73 . 1 1 25 25 THR CB C 13 71.24 0.30 . 1 . . . C 43 THR CB . 25005 1 74 . 1 1 25 25 THR CG2 C 13 22.85 0.30 . 1 . . . C 43 THR CG2 . 25005 1 75 . 1 1 25 25 THR N N 15 116.73 0.30 . 1 . . . C 43 THR N . 25005 1 76 . 1 1 26 26 VAL C C 13 175.82 0.30 . 1 . . . C 44 VAL C . 25005 1 77 . 1 1 26 26 VAL CA C 13 65.04 0.30 . 1 . . . C 44 VAL CA . 25005 1 78 . 1 1 26 26 VAL CB C 13 31.57 0.30 . 1 . . . C 44 VAL CB . 25005 1 79 . 1 1 26 26 VAL CG1 C 13 24.09 0.30 . 2 . . . C 44 VAL CG1 . 25005 1 80 . 1 1 26 26 VAL CG2 C 13 23.15 0.30 . 2 . . . C 44 VAL CG2 . 25005 1 81 . 1 1 26 26 VAL N N 15 127.83 0.30 . 1 . . . C 44 VAL N . 25005 1 82 . 1 1 27 27 ALA C C 13 175.94 0.30 . 1 . . . C 45 ALA C . 25005 1 83 . 1 1 27 27 ALA CA C 13 51.52 0.30 . 1 . . . C 45 ALA CA . 25005 1 84 . 1 1 27 27 ALA CB C 13 22.04 0.30 . 1 . . . C 45 ALA CB . 25005 1 85 . 1 1 27 27 ALA N N 15 131.51 0.30 . 1 . . . C 45 ALA N . 25005 1 86 . 1 1 28 28 TYR C C 13 173.24 0.30 . 1 . . . C 46 TYR C . 25005 1 87 . 1 1 28 28 TYR CA C 13 58.52 0.30 . 1 . . . C 46 TYR CA . 25005 1 88 . 1 1 28 28 TYR CB C 13 43.30 0.30 . 1 . . . C 46 TYR CB . 25005 1 89 . 1 1 28 28 TYR N N 15 120.27 0.30 . 1 . . . C 46 TYR N . 25005 1 90 . 1 1 29 29 VAL C C 13 174.64 0.30 . 1 . . . C 47 VAL C . 25005 1 91 . 1 1 29 29 VAL CA C 13 61.63 0.30 . 1 . . . C 47 VAL CA . 25005 1 92 . 1 1 29 29 VAL CB C 13 35.53 0.30 . 1 . . . C 47 VAL CB . 25005 1 93 . 1 1 29 29 VAL CG1 C 13 21.86 0.30 . 2 . . . C 47 VAL CG1 . 25005 1 94 . 1 1 29 29 VAL CG2 C 13 21.86 0.30 . 2 . . . C 47 VAL CG2 . 25005 1 95 . 1 1 29 29 VAL N N 15 128.35 0.30 . 1 . . . C 47 VAL N . 25005 1 96 . 1 1 30 30 GLY C C 13 171.82 0.30 . 1 . . . C 48 GLY C . 25005 1 97 . 1 1 30 30 GLY CA C 13 45.38 0.30 . 1 . . . C 48 GLY CA . 25005 1 98 . 1 1 30 30 GLY N N 15 112.89 0.30 . 1 . . . C 48 GLY N . 25005 1 99 . 1 1 31 31 ALA C C 13 178.40 0.30 . 1 . . . C 49 ALA C . 25005 1 100 . 1 1 31 31 ALA CA C 13 51.78 0.30 . 1 . . . C 49 ALA CA . 25005 1 101 . 1 1 31 31 ALA CB C 13 20.45 0.30 . 1 . . . C 49 ALA CB . 25005 1 102 . 1 1 31 31 ALA N N 15 123.51 0.30 . 1 . . . C 49 ALA N . 25005 1 103 . 1 1 32 32 THR C C 13 173.18 0.30 . 1 . . . C 50 THR C . 25005 1 104 . 1 1 32 32 THR CA C 13 59.22 0.30 . 1 . . . C 50 THR CA . 25005 1 105 . 1 1 32 32 THR CB C 13 72.21 0.30 . 1 . . . C 50 THR CB . 25005 1 106 . 1 1 32 32 THR CG2 C 13 22.06 0.30 . 1 . . . C 50 THR CG2 . 25005 1 107 . 1 1 32 32 THR N N 15 112.37 0.30 . 1 . . . C 50 THR N . 25005 1 108 . 1 1 33 33 LEU C C 13 178.18 0.30 . 1 . . . C 51 LEU C . 25005 1 109 . 1 1 33 33 LEU CA C 13 54.37 0.30 . 1 . . . C 51 LEU CA . 25005 1 110 . 1 1 33 33 LEU CB C 13 42.37 0.30 . 1 . . . C 51 LEU CB . 25005 1 111 . 1 1 33 33 LEU CG C 13 27.50 0.30 . 1 . . . C 51 LEU CG . 25005 1 112 . 1 1 33 33 LEU N N 15 112.28 0.30 . 1 . . . C 51 LEU N . 25005 1 113 . 1 1 34 34 PHE C C 13 174.78 0.30 . 1 . . . C 52 PHE C . 25005 1 114 . 1 1 34 34 PHE CA C 13 56.19 0.30 . 1 . . . C 52 PHE CA . 25005 1 115 . 1 1 34 34 PHE CB C 13 38.35 0.30 . 1 . . . C 52 PHE CB . 25005 1 116 . 1 1 34 34 PHE N N 15 111.88 0.30 . 1 . . . C 52 PHE N . 25005 1 117 . 1 1 35 35 ALA C C 13 176.20 0.30 . 1 . . . C 53 ALA C . 25005 1 118 . 1 1 35 35 ALA CA C 13 52.17 0.30 . 1 . . . C 53 ALA CA . 25005 1 119 . 1 1 35 35 ALA CB C 13 22.39 0.30 . 1 . . . C 53 ALA CB . 25005 1 120 . 1 1 35 35 ALA N N 15 122.77 0.30 . 1 . . . C 53 ALA N . 25005 1 121 . 1 1 36 36 THR C C 13 176.52 0.30 . 1 . . . C 54 THR C . 25005 1 122 . 1 1 36 36 THR CA C 13 62.09 0.30 . 1 . . . C 54 THR CA . 25005 1 123 . 1 1 36 36 THR CB C 13 71.10 0.30 . 1 . . . C 54 THR CB . 25005 1 124 . 1 1 36 36 THR CG2 C 13 22.45 0.30 . 1 . . . C 54 THR CG2 . 25005 1 125 . 1 1 36 36 THR N N 15 110.06 0.30 . 1 . . . C 54 THR N . 25005 1 126 . 1 1 37 37 GLY C C 13 172.82 0.30 . 1 . . . C 55 GLY C . 25005 1 127 . 1 1 37 37 GLY CA C 13 45.92 0.30 . 1 . . . C 55 GLY CA . 25005 1 128 . 1 1 37 37 GLY N N 15 109.14 0.30 . 1 . . . C 55 GLY N . 25005 1 129 . 1 1 38 38 LYS C C 13 176.68 0.30 . 1 . . . C 56 LYS C . 25005 1 130 . 1 1 38 38 LYS CA C 13 56.90 0.30 . 1 . . . C 56 LYS CA . 25005 1 131 . 1 1 38 38 LYS CB C 13 33.70 0.30 . 1 . . . C 56 LYS CB . 25005 1 132 . 1 1 38 38 LYS N N 15 121.51 0.30 . 1 . . . C 56 LYS N . 25005 1 133 . 1 1 39 39 TRP C C 13 173.79 0.30 . 1 . . . C 57 TRP C . 25005 1 134 . 1 1 39 39 TRP CA C 13 56.62 0.30 . 1 . . . C 57 TRP CA . 25005 1 135 . 1 1 39 39 TRP CB C 13 34.08 0.30 . 1 . . . C 57 TRP CB . 25005 1 136 . 1 1 39 39 TRP CG C 13 111.66 0.30 . 1 . . . C 57 TRP CG . 25005 1 137 . 1 1 39 39 TRP N N 15 130.63 0.30 . 1 . . . C 57 TRP N . 25005 1 138 . 1 1 40 40 VAL C C 13 176.67 0.30 . 1 . . . C 58 VAL C . 25005 1 139 . 1 1 40 40 VAL CA C 13 60.88 0.30 . 1 . . . C 58 VAL CA . 25005 1 140 . 1 1 40 40 VAL CB C 13 33.28 0.30 . 1 . . . C 58 VAL CB . 25005 1 141 . 1 1 40 40 VAL CG1 C 13 23.67 0.30 . 2 . . . C 58 VAL CG1 . 25005 1 142 . 1 1 40 40 VAL CG2 C 13 20.62 0.30 . 2 . . . C 58 VAL CG2 . 25005 1 143 . 1 1 40 40 VAL N N 15 119.45 0.30 . 1 . . . C 58 VAL N . 25005 1 144 . 1 1 41 41 GLY C C 13 172.17 0.30 . 1 . . . C 59 GLY C . 25005 1 145 . 1 1 41 41 GLY CA C 13 45.84 0.30 . 1 . . . C 59 GLY CA . 25005 1 146 . 1 1 41 41 GLY N N 15 115.52 0.30 . 1 . . . C 59 GLY N . 25005 1 147 . 1 1 42 42 VAL C C 13 173.27 0.30 . 1 . . . C 60 VAL C . 25005 1 148 . 1 1 42 42 VAL CA C 13 60.62 0.30 . 1 . . . C 60 VAL CA . 25005 1 149 . 1 1 42 42 VAL CB C 13 35.06 0.30 . 1 . . . C 60 VAL CB . 25005 1 150 . 1 1 42 42 VAL CG1 C 13 22.56 0.30 . 2 . . . C 60 VAL CG1 . 25005 1 151 . 1 1 42 42 VAL CG2 C 13 21.69 0.30 . 2 . . . C 60 VAL CG2 . 25005 1 152 . 1 1 42 42 VAL N N 15 128.27 0.30 . 1 . . . C 60 VAL N . 25005 1 153 . 1 1 43 43 ILE C C 13 177.84 0.30 . 1 . . . C 61 ILE C . 25005 1 154 . 1 1 43 43 ILE CA C 13 60.40 0.30 . 1 . . . C 61 ILE CA . 25005 1 155 . 1 1 43 43 ILE CB C 13 38.97 0.30 . 1 . . . C 61 ILE CB . 25005 1 156 . 1 1 43 43 ILE CG1 C 13 28.38 0.30 . 1 . . . C 61 ILE CG1 . 25005 1 157 . 1 1 43 43 ILE CG2 C 13 17.96 0.30 . 1 . . . C 61 ILE CG2 . 25005 1 158 . 1 1 43 43 ILE CD1 C 13 14.97 0.30 . 1 . . . C 61 ILE CD1 . 25005 1 159 . 1 1 43 43 ILE N N 15 124.50 0.30 . 1 . . . C 61 ILE N . 25005 1 160 . 1 1 44 44 LEU C C 13 177.83 0.30 . 1 . . . C 62 LEU C . 25005 1 161 . 1 1 44 44 LEU CA C 13 55.55 0.30 . 1 . . . C 62 LEU CA . 25005 1 162 . 1 1 44 44 LEU CB C 13 41.68 0.30 . 1 . . . C 62 LEU CB . 25005 1 163 . 1 1 44 44 LEU CG C 13 26.89 0.30 . 1 . . . C 62 LEU CG . 25005 1 164 . 1 1 44 44 LEU N N 15 132.76 0.30 . 1 . . . C 62 LEU N . 25005 1 165 . 1 1 45 45 ASP C C 13 177.87 0.30 . 1 . . . C 63 ASP C . 25005 1 166 . 1 1 45 45 ASP CA C 13 57.19 0.30 . 1 . . . C 63 ASP CA . 25005 1 167 . 1 1 45 45 ASP CB C 13 39.99 0.30 . 1 . . . C 63 ASP CB . 25005 1 168 . 1 1 45 45 ASP CG C 13 179.73 0.30 . 1 . . . C 63 ASP CG . 25005 1 169 . 1 1 45 45 ASP N N 15 125.09 0.30 . 1 . . . C 63 ASP N . 25005 1 170 . 1 1 46 46 GLU C C 13 177.31 0.30 . 1 . . . C 64 GLU C . 25005 1 171 . 1 1 46 46 GLU CA C 13 54.57 0.30 . 1 . . . C 64 GLU CA . 25005 1 172 . 1 1 46 46 GLU CB C 13 32.54 0.30 . 1 . . . C 64 GLU CB . 25005 1 173 . 1 1 46 46 GLU CG C 13 37.24 0.30 . 1 . . . C 64 GLU CG . 25005 1 174 . 1 1 46 46 GLU N N 15 117.63 0.30 . 1 . . . C 64 GLU N . 25005 1 175 . 1 1 47 47 ALA C C 13 177.69 0.30 . 1 . . . C 65 ALA C . 25005 1 176 . 1 1 47 47 ALA CA C 13 50.81 0.30 . 1 . . . C 65 ALA CA . 25005 1 177 . 1 1 47 47 ALA CB C 13 15.82 0.30 . 1 . . . C 65 ALA CB . 25005 1 178 . 1 1 47 47 ALA N N 15 125.06 0.30 . 1 . . . C 65 ALA N . 25005 1 179 . 1 1 48 48 LYS C C 13 177.08 0.30 . 1 . . . C 66 LYS C . 25005 1 180 . 1 1 48 48 LYS CA C 13 53.68 0.30 . 1 . . . C 66 LYS CA . 25005 1 181 . 1 1 48 48 LYS CB C 13 33.64 0.30 . 1 . . . C 66 LYS CB . 25005 1 182 . 1 1 48 48 LYS CG C 13 25.19 0.30 . 1 . . . C 66 LYS CG . 25005 1 183 . 1 1 48 48 LYS N N 15 122.00 0.30 . 1 . . . C 66 LYS N . 25005 1 184 . 1 1 49 49 GLY C C 13 172.56 0.30 . 1 . . . C 67 GLY C . 25005 1 185 . 1 1 49 49 GLY CA C 13 44.34 0.30 . 1 . . . C 67 GLY CA . 25005 1 186 . 1 1 49 49 GLY N N 15 108.63 0.30 . 1 . . . C 67 GLY N . 25005 1 187 . 1 1 50 50 LYS C C 13 175.99 0.30 . 1 . . . C 68 LYS C . 25005 1 188 . 1 1 50 50 LYS CA C 13 56.21 0.30 . 1 . . . C 68 LYS CA . 25005 1 189 . 1 1 50 50 LYS CB C 13 37.40 0.30 . 1 . . . C 68 LYS CB . 25005 1 190 . 1 1 50 50 LYS CG C 13 24.81 0.30 . 1 . . . C 68 LYS CG . 25005 1 191 . 1 1 50 50 LYS N N 15 116.52 0.30 . 1 . . . C 68 LYS N . 25005 1 192 . 1 1 51 51 ASN C C 13 173.36 0.30 . 1 . . . C 69 ASN C . 25005 1 193 . 1 1 51 51 ASN CA C 13 53.55 0.30 . 1 . . . C 69 ASN CA . 25005 1 194 . 1 1 51 51 ASN CB C 13 40.50 0.30 . 1 . . . C 69 ASN CB . 25005 1 195 . 1 1 51 51 ASN CG C 13 178.50 0.30 . 1 . . . C 69 ASN CG . 25005 1 196 . 1 1 51 51 ASN N N 15 116.86 0.30 . 1 . . . C 69 ASN N . 25005 1 197 . 1 1 52 52 ASP C C 13 178.63 0.30 . 1 . . . C 70 ASP C . 25005 1 198 . 1 1 52 52 ASP CA C 13 53.06 0.30 . 1 . . . C 70 ASP CA . 25005 1 199 . 1 1 52 52 ASP CB C 13 40.71 0.30 . 1 . . . C 70 ASP CB . 25005 1 200 . 1 1 52 52 ASP CG C 13 182.48 0.30 . 1 . . . C 70 ASP CG . 25005 1 201 . 1 1 52 52 ASP N N 15 118.58 0.30 . 1 . . . C 70 ASP N . 25005 1 202 . 1 1 53 53 GLY C C 13 174.33 0.30 . 1 . . . C 71 GLY C . 25005 1 203 . 1 1 53 53 GLY CA C 13 43.49 0.30 . 1 . . . C 71 GLY CA . 25005 1 204 . 1 1 53 53 GLY N N 15 111.16 0.30 . 1 . . . C 71 GLY N . 25005 1 205 . 1 1 54 54 THR C C 13 174.53 0.30 . 1 . . . C 72 THR C . 25005 1 206 . 1 1 54 54 THR CA C 13 61.57 0.30 . 1 . . . C 72 THR CA . 25005 1 207 . 1 1 54 54 THR CB C 13 69.05 0.30 . 1 . . . C 72 THR CB . 25005 1 208 . 1 1 54 54 THR CG2 C 13 19.95 0.30 . 1 . . . C 72 THR CG2 . 25005 1 209 . 1 1 54 54 THR N N 15 118.62 0.30 . 1 . . . C 72 THR N . 25005 1 210 . 1 1 55 55 VAL C C 13 176.51 0.30 . 1 . . . C 73 VAL C . 25005 1 211 . 1 1 55 55 VAL CA C 13 61.59 0.30 . 1 . . . C 73 VAL CA . 25005 1 212 . 1 1 55 55 VAL CB C 13 36.55 0.30 . 1 . . . C 73 VAL CB . 25005 1 213 . 1 1 55 55 VAL CG1 C 13 22.28 0.30 . 2 . . . C 73 VAL CG1 . 25005 1 214 . 1 1 55 55 VAL CG2 C 13 21.61 0.30 . 2 . . . C 73 VAL CG2 . 25005 1 215 . 1 1 55 55 VAL N N 15 123.72 0.30 . 1 . . . C 73 VAL N . 25005 1 216 . 1 1 56 56 GLN C C 13 176.19 0.30 . 1 . . . C 74 GLN C . 25005 1 217 . 1 1 56 56 GLN CA C 13 56.64 0.30 . 1 . . . C 74 GLN CA . 25005 1 218 . 1 1 56 56 GLN CB C 13 26.55 0.30 . 1 . . . C 74 GLN CB . 25005 1 219 . 1 1 56 56 GLN CG C 13 33.36 0.30 . 1 . . . C 74 GLN CG . 25005 1 220 . 1 1 56 56 GLN N N 15 129.56 0.30 . 1 . . . C 74 GLN N . 25005 1 221 . 1 1 57 57 GLY C C 13 172.13 0.30 . 1 . . . C 75 GLY C . 25005 1 222 . 1 1 57 57 GLY CA C 13 45.83 0.30 . 1 . . . C 75 GLY CA . 25005 1 223 . 1 1 57 57 GLY N N 15 103.18 0.30 . 1 . . . C 75 GLY N . 25005 1 224 . 1 1 58 58 ARG CA C 13 53.94 0.30 . 1 . . . C 76 ARG CA . 25005 1 225 . 1 1 58 58 ARG CB C 13 30.75 0.30 . 1 . . . C 76 ARG CB . 25005 1 226 . 1 1 58 58 ARG CG C 13 28.56 0.30 . 1 . . . C 76 ARG CG . 25005 1 227 . 1 1 58 58 ARG N N 15 122.15 0.30 . 1 . . . C 76 ARG N . 25005 1 228 . 1 1 59 59 LYS C C 13 176.10 0.30 . 1 . . . C 77 LYS C . 25005 1 229 . 1 1 59 59 LYS CA C 13 56.55 0.30 . 1 . . . C 77 LYS CA . 25005 1 230 . 1 1 59 59 LYS CB C 13 32.66 0.30 . 1 . . . C 77 LYS CB . 25005 1 231 . 1 1 59 59 LYS CG C 13 24.05 0.30 . 1 . . . C 77 LYS CG . 25005 1 232 . 1 1 59 59 LYS N N 15 129.01 0.30 . 1 . . . C 77 LYS N . 25005 1 233 . 1 1 60 60 TYR C C 13 175.07 0.30 . 1 . . . C 78 TYR C . 25005 1 234 . 1 1 60 60 TYR CA C 13 60.62 0.30 . 1 . . . C 78 TYR CA . 25005 1 235 . 1 1 60 60 TYR N N 15 128.66 0.30 . 1 . . . C 78 TYR N . 25005 1 236 . 1 1 61 61 PHE C C 13 172.27 0.30 . 1 . . . C 79 PHE C . 25005 1 237 . 1 1 61 61 PHE CA C 13 56.02 0.30 . 1 . . . C 79 PHE CA . 25005 1 238 . 1 1 61 61 PHE CB C 13 38.34 0.30 . 1 . . . C 79 PHE CB . 25005 1 239 . 1 1 61 61 PHE N N 15 114.56 0.30 . 1 . . . C 79 PHE N . 25005 1 240 . 1 1 62 62 THR C C 13 172.78 0.30 . 1 . . . C 80 THR C . 25005 1 241 . 1 1 62 62 THR CA C 13 62.75 0.30 . 1 . . . C 80 THR CA . 25005 1 242 . 1 1 62 62 THR CB C 13 71.39 0.30 . 1 . . . C 80 THR CB . 25005 1 243 . 1 1 62 62 THR CG2 C 13 21.71 0.30 . 1 . . . C 80 THR CG2 . 25005 1 244 . 1 1 62 62 THR N N 15 115.51 0.30 . 1 . . . C 80 THR N . 25005 1 245 . 1 1 63 63 CYS C C 13 172.51 0.30 . 1 . . . C 81 CYS C . 25005 1 246 . 1 1 63 63 CYS CA C 13 56.12 0.30 . 1 . . . C 81 CYS CA . 25005 1 247 . 1 1 63 63 CYS CB C 13 32.46 0.30 . 1 . . . C 81 CYS CB . 25005 1 248 . 1 1 63 63 CYS N N 15 120.50 0.30 . 1 . . . C 81 CYS N . 25005 1 249 . 1 1 64 64 ASP C C 13 176.89 0.30 . 1 . . . C 82 ASP C . 25005 1 250 . 1 1 64 64 ASP CA C 13 54.43 0.30 . 1 . . . C 82 ASP CA . 25005 1 251 . 1 1 64 64 ASP CB C 13 41.13 0.30 . 1 . . . C 82 ASP CB . 25005 1 252 . 1 1 64 64 ASP N N 15 118.55 0.30 . 1 . . . C 82 ASP N . 25005 1 253 . 1 1 65 65 GLU C C 13 177.86 0.30 . 1 . . . C 83 GLU C . 25005 1 254 . 1 1 65 65 GLU CA C 13 57.96 0.30 . 1 . . . C 83 GLU CA . 25005 1 255 . 1 1 65 65 GLU CB C 13 30.32 0.30 . 1 . . . C 83 GLU CB . 25005 1 256 . 1 1 65 65 GLU N N 15 121.40 0.30 . 1 . . . C 83 GLU N . 25005 1 257 . 1 1 66 66 GLY C C 13 174.28 0.30 . 1 . . . C 84 GLY C . 25005 1 258 . 1 1 66 66 GLY CA C 13 45.43 0.30 . 1 . . . C 84 GLY CA . 25005 1 259 . 1 1 66 66 GLY N N 15 112.46 0.30 . 1 . . . C 84 GLY N . 25005 1 260 . 1 1 67 67 HIS C C 13 173.85 0.30 . 1 . . . C 85 HIS C . 25005 1 261 . 1 1 67 67 HIS CA C 13 56.29 0.30 . 1 . . . C 85 HIS CA . 25005 1 262 . 1 1 67 67 HIS CB C 13 29.42 0.30 . 1 . . . C 85 HIS CB . 25005 1 263 . 1 1 67 67 HIS CG C 13 132.61 0.30 . 1 . . . C 85 HIS CG . 25005 1 264 . 1 1 67 67 HIS N N 15 113.34 0.30 . 1 . . . C 85 HIS N . 25005 1 265 . 1 1 68 68 GLY C C 13 174.55 0.30 . 1 . . . C 86 GLY C . 25005 1 266 . 1 1 68 68 GLY CA C 13 45.83 0.30 . 1 . . . C 86 GLY CA . 25005 1 267 . 1 1 68 68 GLY N N 15 112.98 0.30 . 1 . . . C 86 GLY N . 25005 1 268 . 1 1 69 69 ILE C C 13 172.66 0.30 . 1 . . . C 87 ILE C . 25005 1 269 . 1 1 69 69 ILE CA C 13 60.38 0.30 . 1 . . . C 87 ILE CA . 25005 1 270 . 1 1 69 69 ILE CB C 13 43.93 0.30 . 1 . . . C 87 ILE CB . 25005 1 271 . 1 1 69 69 ILE CD1 C 13 15.04 0.30 . 1 . . . C 87 ILE CD1 . 25005 1 272 . 1 1 69 69 ILE N N 15 118.35 0.30 . 1 . . . C 87 ILE N . 25005 1 273 . 1 1 70 70 PHE C C 13 175.82 0.30 . 1 . . . C 88 PHE C . 25005 1 274 . 1 1 70 70 PHE CA C 13 57.83 0.30 . 1 . . . C 88 PHE CA . 25005 1 275 . 1 1 70 70 PHE CB C 13 42.23 0.30 . 1 . . . C 88 PHE CB . 25005 1 276 . 1 1 70 70 PHE N N 15 122.16 0.30 . 1 . . . C 88 PHE N . 25005 1 277 . 1 1 71 71 VAL C C 13 175.69 0.30 . 1 . . . C 89 VAL C . 25005 1 278 . 1 1 71 71 VAL CA C 13 58.74 0.30 . 1 . . . C 89 VAL CA . 25005 1 279 . 1 1 71 71 VAL CB C 13 37.01 0.30 . 1 . . . C 89 VAL CB . 25005 1 280 . 1 1 71 71 VAL CG1 C 13 23.66 0.30 . 2 . . . C 89 VAL CG1 . 25005 1 281 . 1 1 71 71 VAL CG2 C 13 18.79 0.30 . 2 . . . C 89 VAL CG2 . 25005 1 282 . 1 1 71 71 VAL N N 15 114.48 0.30 . 1 . . . C 89 VAL N . 25005 1 283 . 1 1 72 72 ARG C C 13 178.90 0.30 . 1 . . . C 90 ARG C . 25005 1 284 . 1 1 72 72 ARG CA C 13 53.46 0.30 . 1 . . . C 90 ARG CA . 25005 1 285 . 1 1 72 72 ARG CB C 13 31.30 0.30 . 1 . . . C 90 ARG CB . 25005 1 286 . 1 1 72 72 ARG CG C 13 25.56 0.30 . 1 . . . C 90 ARG CG . 25005 1 287 . 1 1 72 72 ARG CD C 13 42.73 0.30 . 1 . . . C 90 ARG CD . 25005 1 288 . 1 1 72 72 ARG N N 15 117.79 0.30 . 1 . . . C 90 ARG N . 25005 1 289 . 1 1 73 73 GLN C C 13 176.92 0.30 . 1 . . . C 91 GLN C . 25005 1 290 . 1 1 73 73 GLN CA C 13 59.73 0.30 . 1 . . . C 91 GLN CA . 25005 1 291 . 1 1 73 73 GLN CB C 13 27.52 0.30 . 1 . . . C 91 GLN CB . 25005 1 292 . 1 1 73 73 GLN CG C 13 34.57 0.30 . 1 . . . C 91 GLN CG . 25005 1 293 . 1 1 73 73 GLN N N 15 122.26 0.30 . 1 . . . C 91 GLN N . 25005 1 294 . 1 1 74 74 SER C C 13 175.83 0.30 . 1 . . . C 92 SER C . 25005 1 295 . 1 1 74 74 SER CA C 13 59.27 0.30 . 1 . . . C 92 SER CA . 25005 1 296 . 1 1 74 74 SER CB C 13 62.90 0.30 . 1 . . . C 92 SER CB . 25005 1 297 . 1 1 74 74 SER N N 15 108.69 0.30 . 1 . . . C 92 SER N . 25005 1 298 . 1 1 75 75 GLN C C 13 175.93 0.30 . 1 . . . C 93 GLN C . 25005 1 299 . 1 1 75 75 GLN CA C 13 56.57 0.30 . 1 . . . C 93 GLN CA . 25005 1 300 . 1 1 75 75 GLN CB C 13 32.21 0.30 . 1 . . . C 93 GLN CB . 25005 1 301 . 1 1 75 75 GLN CG C 13 36.71 0.30 . 1 . . . C 93 GLN CG . 25005 1 302 . 1 1 75 75 GLN N N 15 117.88 0.30 . 1 . . . C 93 GLN N . 25005 1 303 . 1 1 76 76 ILE C C 13 173.77 0.30 . 1 . . . C 94 ILE C . 25005 1 304 . 1 1 76 76 ILE CA C 13 58.17 0.30 . 1 . . . C 94 ILE CA . 25005 1 305 . 1 1 76 76 ILE CB C 13 43.80 0.30 . 1 . . . C 94 ILE CB . 25005 1 306 . 1 1 76 76 ILE CG1 C 13 24.69 0.30 . 1 . . . C 94 ILE CG1 . 25005 1 307 . 1 1 76 76 ILE CG2 C 13 20.12 0.30 . 1 . . . C 94 ILE CG2 . 25005 1 308 . 1 1 76 76 ILE CD1 C 13 15.59 0.30 . 1 . . . C 94 ILE CD1 . 25005 1 309 . 1 1 76 76 ILE N N 15 112.68 0.30 . 1 . . . C 94 ILE N . 25005 1 310 . 1 1 77 77 GLN CB C 13 33.75 0.30 . 1 . . . C 95 GLN CB . 25005 1 311 . 1 1 77 77 GLN CG C 13 36.74 0.30 . 1 . . . C 95 GLN CG . 25005 1 312 . 1 1 77 77 GLN N N 15 119.26 0.30 . 1 . . . C 95 GLN N . 25005 1 stop_ save_