data_17915 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17915 _Entry.Title ; PFBD: High-throughput Strategy of Backbone fold Determination for small well-folded proteins in less than a day ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-04 _Entry.Accession_date 2011-09-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details 'NMR Method Developments' _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 Dinesh Kumar . Dr. Jr. 17915 2 'Ramakrishna V' Hosur . Prof. Sr. 17915 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' . 17915 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Chicken SH3 Domain' . 17915 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17915 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 17915 '15N chemical shifts' 59 17915 '1H chemical shifts' 59 17915 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-08-20 2011-09-04 update BMRB 'update entry citation' 17915 1 . . 2011-10-07 2011-09-04 original author 'original release' 17915 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 3433 '1H and 15N assignments and secondary structure of the Src Sh3 domain' 17915 PDB 1SHG 'Crystal Structure of SH3' 17915 PDB 2LJ3 'BMRB Entry Tracking System' 17915 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17915 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22508472 _Citation.Full_citation . _Citation.Title 'Facile backbone (1H, 15N, 13Ca, and 13C') assignment of 13C/15N-labeled proteins using orthogonal projection planes of HNN and HN(C)N experiments and its automation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Magn. Reson. Chem.' _Citation.Journal_name_full 'Magnetic resonance in chemistry : MRC' _Citation.Journal_volume 50 _Citation.Journal_issue 5 _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 357 _Citation.Page_last 363 _Citation.Year 2012 _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 Dinesh Kumar . . . 17915 1 2 Aditi Borkar . . . 17915 1 3 Ramakrishna Hosur . V. . 17915 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17915 _Assembly.ID 1 _Assembly.Name SH3 _Assembly.BMRB_code . _Assembly.Number_of_components 6 _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 SH3 1 $SH3 A . yes native no no . . . 17915 1 2 LL5_1 2 $LL5 B . no native no no . . . 17915 1 3 LL5_2 2 $LL5 C . no native no no . . . 17915 1 4 LL5_3 2 $LL5 D . no native no no . . . 17915 1 5 LL5_4 2 $LL5 E . no native no no . . . 17915 1 6 LL5_5 2 $LL5 F . no native no no . . . 17915 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH3 _Entity.Sf_category entity _Entity.Sf_framecode SH3 _Entity.Entry_ID 17915 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDETGKELVLALYDYQEKSP REVTMKKGDILTLLNSTNKD WWKVEVNDRQGFVPAAYVKK LD ; _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 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7229.313 _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 15013 . SPCp41 . . . . . 70.97 77 97.73 97.73 4.71e-22 . . . . 17915 1 2 no BMRB 15144 . SH3_domain_from_chicken_alpha-spectrin . . . . . 100.00 62 100.00 100.00 4.38e-36 . . . . 17915 1 3 no PDB 1AEY . "Alpha-Spectrin Src Homology 3 Domain, Solution Nmr, 15 Structures" . . . . . 100.00 62 100.00 100.00 4.38e-36 . . . . 17915 1 4 no PDB 1BK2 . "A-Spectrin Sh3 Domain D48g Mutant" . . . . . 91.94 57 98.25 98.25 4.19e-31 . . . . 17915 1 5 no PDB 1HD3 . "A-Spectrin Sh3 Domain F52y Mutant" . . . . . 100.00 62 98.39 100.00 1.70e-35 . . . . 17915 1 6 no PDB 1M8M . "Solid-State Mas Nmr Structure Of The A-Spectrin Sh3 Domain" . . . . . 100.00 62 100.00 100.00 4.38e-36 . . . . 17915 1 7 no PDB 1NEG . "Crystal Structure Analysis Of N-And C-Terminal Labeled Sh3- Domain Of Alpha-Chicken Spectrin" . . . . . 96.77 83 100.00 100.00 4.30e-35 . . . . 17915 1 8 no PDB 1PWT . "Thermodynamic Analysis Of Alpha-Spectrin Sh3 And Two Of Its Circular Permutants With Different Loop Lengths: Discerning The Rea" . . . . . 95.16 61 100.00 100.00 9.67e-34 . . . . 17915 1 9 no PDB 1QKW . "Alpha-Spectrin Src Homology 3 Domain, N47g Mutant In The Distal Loop" . . . . . 98.39 62 98.36 98.36 3.57e-34 . . . . 17915 1 10 no PDB 1QKX . "Alpha-Spectrin Src Homology 3 Domain, N47a Mutant In The Distal Loop" . . . . . 98.39 62 98.36 98.36 4.02e-34 . . . . 17915 1 11 no PDB 1SHG . "Crystal Structure Of A Src-Homology 3 (Sh3) Domain" . . . . . 100.00 62 100.00 100.00 4.38e-36 . . . . 17915 1 12 no PDB 1U06 . "Crystal Structure Of Chicken Alpha-Spectrin Sh3 Domain" . . . . . 100.00 62 100.00 100.00 4.38e-36 . . . . 17915 1 13 no PDB 2CDT . "Alpha-Spectrin Sh3 Domain A56s Mutant" . . . . . 100.00 62 98.39 100.00 1.30e-35 . . . . 17915 1 14 no PDB 2F2V . "Alpha-Spectrin Sh3 Domain A56g Mutant" . . . . . 100.00 62 98.39 98.39 2.05e-35 . . . . 17915 1 15 no PDB 2F2W . "Alpha-Spectrin Sh3 Domain R21a Mutant" . . . . . 100.00 62 98.39 98.39 4.15e-35 . . . . 17915 1 16 no PDB 2F2X . "Alpha-Spectrin Sh3 Domain R21g Mutant" . . . . . 100.00 62 98.39 98.39 6.92e-35 . . . . 17915 1 17 no PDB 2JM8 . "R21a Spc-Sh3 Free" . . . . . 100.00 62 98.39 98.39 4.15e-35 . . . . 17915 1 18 no PDB 2JM9 . "R21a Spc-Sh3 Bound" . . . . . 100.00 62 98.39 98.39 4.15e-35 . . . . 17915 1 19 no PDB 2JMA . "R21a Spc-Sh3:p41 Complex" . . . . . 100.00 62 98.39 98.39 4.15e-35 . . . . 17915 1 20 no PDB 2JMC . "Chimer Between Spc-Sh3 And P41" . . . . . 70.97 77 97.73 97.73 4.71e-22 . . . . 17915 1 21 no PDB 2LJ3 . "Pfbd: High-Throughput Strategy Of Backbone Fold Determination For Small Well-Folded Proteins In Less Than A Day" . . . . . 100.00 63 100.00 100.00 4.49e-36 . . . . 17915 1 22 no PDB 2NUZ . "Crystal Structure Of Alpha Spectrin Sh3 Domain Measured At Room Temperature" . . . . . 100.00 62 100.00 100.00 4.38e-36 . . . . 17915 1 23 no PDB 3M0P . "Crystal Structure Of The R21d Mutant Of Alpha-spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 4." . . . . . 100.00 62 98.39 98.39 7.39e-35 . . . . 17915 1 24 no PDB 3M0Q . "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 5." . . . . . 100.00 62 98.39 98.39 7.39e-35 . . . . 17915 1 25 no PDB 3M0R . "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 6." . . . . . 100.00 62 98.39 98.39 7.39e-35 . . . . 17915 1 26 no PDB 3M0S . "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 7" . . . . . 91.94 57 98.25 98.25 8.12e-31 . . . . 17915 1 27 no PDB 3M0T . "Crystal Structure Of The R21d Mutant Of Alpha-Spectrin Sh3 Domain. Crystal Obtained In Ammonium Sulphate At Ph 9." . . . . . 100.00 62 98.39 98.39 7.39e-35 . . . . 17915 1 28 no PDB 3M0U . "Crystal Structure Of The R21d Mutant Of Alpha-spectrin Sh3 Domain. Hexagonal Crystal Obtained In Sodium Formate At Ph 6.5" . . . . . 100.00 62 98.39 98.39 7.39e-35 . . . . 17915 1 29 no PDB 3THK . "Structure Of Sh3 Chimera With A Type Ii Ligand Linked To The Chain C- Terminal" . . . . . 95.16 73 100.00 100.00 7.69e-34 . . . . 17915 1 30 no PDB 4F16 . "Crystal Structure Of The Alpha Spectrin Sh3 Domain At Ph 5" . . . . . 100.00 62 100.00 100.00 4.38e-36 . . . . 17915 1 31 no PDB 4F17 . "Crystal Structure Of The Alpha Spectrin Sh3 Domain At Ph 9" . . . . . 100.00 62 100.00 100.00 4.38e-36 . . . . 17915 1 32 no DBJ BAD52438 . "non-erythrocytic spectrin alpha [Homo sapiens]" . . . . . 98.39 2452 100.00 100.00 1.10e-32 . . . . 17915 1 33 no DBJ BAD93097 . "spectrin, alpha, non-erythrocytic 1 (alpha-fodrin) variant [Homo sapiens]" . . . . . 98.39 2506 100.00 100.00 1.26e-32 . . . . 17915 1 34 no DBJ BAG57892 . "unnamed protein product [Homo sapiens]" . . . . . 98.39 1312 100.00 100.00 1.00e-32 . . . . 17915 1 35 no DBJ BAG62120 . "unnamed protein product [Homo sapiens]" . . . . . 98.39 1176 100.00 100.00 7.61e-33 . . . . 17915 1 36 no DBJ BAG72795 . "spectrin, alpha, non-erythrocytic 1 [synthetic construct]" . . . . . 98.39 2472 100.00 100.00 1.09e-32 . . . . 17915 1 37 no EMBL CAA29435 . "unnamed protein product [Xenopus laevis]" . . . . . 91.94 454 100.00 100.00 6.20e-31 . . . . 17915 1 38 no EMBL CAA32663 . "spectrin alpha chain, partial [Gallus gallus]" . . . . . 98.39 2449 100.00 100.00 1.24e-32 . . . . 17915 1 39 no EMBL CAA62350 . "alphaII spectrin [Rattus norvegicus]" . . . . . 98.39 2472 100.00 100.00 1.12e-32 . . . . 17915 1 40 no EMBL CAB53710 . "hypothetical protein [Homo sapiens]" . . . . . 54.84 1325 100.00 100.00 1.54e-11 . . . . 17915 1 41 no EMBL CAF90367 . "unnamed protein product [Tetraodon nigroviridis]" . . . . . 98.39 1589 98.36 98.36 1.90e-29 . . . . 17915 1 42 no GB AAA51702 . "alpha-fodrin, partial [Homo sapiens]" . . . . . 98.39 920 100.00 100.00 5.98e-33 . . . . 17915 1 43 no GB AAA51790 . "nonerythroid alpha-spectrin [Homo sapiens]" . . . . . 98.39 2472 100.00 100.00 1.10e-32 . . . . 17915 1 44 no GB AAA52468 . "alpha-fodrin, partial [Homo sapiens]" . . . . . 98.39 920 100.00 100.00 5.98e-33 . . . . 17915 1 45 no GB AAB41498 . "alpha II spectrin [Homo sapiens]" . . . . . 98.39 2477 100.00 100.00 1.10e-32 . . . . 17915 1 46 no GB AAB60364 . "alpha II spectrin, partial [Homo sapiens]" . . . . . 98.39 719 100.00 100.00 3.26e-33 . . . . 17915 1 47 no REF NP_001036003 . "spectrin alpha chain, non-erythrocytic 1 [Gallus gallus]" . . . . . 98.39 2477 100.00 100.00 1.29e-32 . . . . 17915 1 48 no REF NP_001090674 . "spectrin alpha chain, non-erythrocytic 1 [Xenopus (Silurana) tropicalis]" . . . . . 98.39 2471 100.00 100.00 1.31e-32 . . . . 17915 1 49 no REF NP_001091958 . "spectrin alpha chain, non-erythrocytic 1 [Danio rerio]" . . . . . 98.39 2480 100.00 100.00 1.56e-32 . . . . 17915 1 50 no REF NP_001107628 . "spectrin alpha chain, non-erythrocytic 1 [Bos taurus]" . . . . . 98.39 2472 100.00 100.00 1.12e-32 . . . . 17915 1 51 no REF NP_001123910 . "spectrin alpha chain, non-erythrocytic 1 isoform 1 [Homo sapiens]" . . . . . 98.39 2477 100.00 100.00 1.10e-32 . . . . 17915 1 52 no SP P07751 . "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain" . . . . . 98.39 2477 100.00 100.00 1.29e-32 . . . . 17915 1 53 no SP P16086 . "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain" . . . . . 98.39 2472 100.00 100.00 1.09e-32 . . . . 17915 1 54 no SP P16546 . "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain" . . . . . 98.39 2472 100.00 100.00 1.14e-32 . . . . 17915 1 55 no SP Q13813 . "RecName: Full=Spectrin alpha chain, non-erythrocytic 1; AltName: Full=Alpha-II spectrin; AltName: Full=Fodrin alpha chain; AltN" . . . . . 98.39 2472 100.00 100.00 1.09e-32 . . . . 17915 1 56 no TPG DAA24188 . "TPA: spectrin, alpha, non-erythrocytic 1 (alpha-fodrin) [Bos taurus]" . . . . . 98.39 2472 100.00 100.00 1.12e-32 . . . . 17915 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 1 MET . 17915 1 2 2 ASP . 17915 1 3 3 GLU . 17915 1 4 4 THR . 17915 1 5 5 GLY . 17915 1 6 6 LYS . 17915 1 7 7 GLU . 17915 1 8 8 LEU . 17915 1 9 9 VAL . 17915 1 10 10 LEU . 17915 1 11 11 ALA . 17915 1 12 12 LEU . 17915 1 13 13 TYR . 17915 1 14 14 ASP . 17915 1 15 15 TYR . 17915 1 16 16 GLN . 17915 1 17 17 GLU . 17915 1 18 18 LYS . 17915 1 19 19 SER . 17915 1 20 20 PRO . 17915 1 21 21 ARG . 17915 1 22 22 GLU . 17915 1 23 23 VAL . 17915 1 24 24 THR . 17915 1 25 25 MET . 17915 1 26 26 LYS . 17915 1 27 27 LYS . 17915 1 28 28 GLY . 17915 1 29 29 ASP . 17915 1 30 30 ILE . 17915 1 31 31 LEU . 17915 1 32 32 THR . 17915 1 33 33 LEU . 17915 1 34 34 LEU . 17915 1 35 35 ASN . 17915 1 36 36 SER . 17915 1 37 37 THR . 17915 1 38 38 ASN . 17915 1 39 39 LYS . 17915 1 40 40 ASP . 17915 1 41 41 TRP . 17915 1 42 42 TRP . 17915 1 43 43 LYS . 17915 1 44 44 VAL . 17915 1 45 45 GLU . 17915 1 46 46 VAL . 17915 1 47 47 ASN . 17915 1 48 48 ASP . 17915 1 49 49 ARG . 17915 1 50 50 GLN . 17915 1 51 51 GLY . 17915 1 52 52 PHE . 17915 1 53 53 VAL . 17915 1 54 54 PRO . 17915 1 55 55 ALA . 17915 1 56 56 ALA . 17915 1 57 57 TYR . 17915 1 58 58 VAL . 17915 1 59 59 LYS . 17915 1 60 60 LYS . 17915 1 61 61 LEU . 17915 1 62 62 ASP . 17915 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 . MET 1 1 17915 1 . ASP 2 2 17915 1 . GLU 3 3 17915 1 . THR 4 4 17915 1 . GLY 5 5 17915 1 . LYS 6 6 17915 1 . GLU 7 7 17915 1 . LEU 8 8 17915 1 . VAL 9 9 17915 1 . LEU 10 10 17915 1 . ALA 11 11 17915 1 . LEU 12 12 17915 1 . TYR 13 13 17915 1 . ASP 14 14 17915 1 . TYR 15 15 17915 1 . GLN 16 16 17915 1 . GLU 17 17 17915 1 . LYS 18 18 17915 1 . SER 19 19 17915 1 . PRO 20 20 17915 1 . ARG 21 21 17915 1 . GLU 22 22 17915 1 . VAL 23 23 17915 1 . THR 24 24 17915 1 . MET 25 25 17915 1 . LYS 26 26 17915 1 . LYS 27 27 17915 1 . GLY 28 28 17915 1 . ASP 29 29 17915 1 . ILE 30 30 17915 1 . LEU 31 31 17915 1 . THR 32 32 17915 1 . LEU 33 33 17915 1 . LEU 34 34 17915 1 . ASN 35 35 17915 1 . SER 36 36 17915 1 . THR 37 37 17915 1 . ASN 38 38 17915 1 . LYS 39 39 17915 1 . ASP 40 40 17915 1 . TRP 41 41 17915 1 . TRP 42 42 17915 1 . LYS 43 43 17915 1 . VAL 44 44 17915 1 . GLU 45 45 17915 1 . VAL 46 46 17915 1 . ASN 47 47 17915 1 . ASP 48 48 17915 1 . ARG 49 49 17915 1 . GLN 50 50 17915 1 . GLY 51 51 17915 1 . PHE 52 52 17915 1 . VAL 53 53 17915 1 . PRO 54 54 17915 1 . ALA 55 55 17915 1 . ALA 56 56 17915 1 . TYR 57 57 17915 1 . VAL 58 58 17915 1 . LYS 59 59 17915 1 . LYS 60 60 17915 1 . LEU 61 61 17915 1 . ASP 62 62 17915 1 stop_ save_ save_LL5 _Entity.Sf_category entity _Entity.Sf_framecode LL5 _Entity.Entry_ID 17915 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name LL5 _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID LL5 _Entity.Nonpolymer_comp_label $chem_comp_LL5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . LL5 . 17915 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17915 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SH3 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus Gallus . . . . . . . . . . . . . . . . . . . . . 17915 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 17915 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SH3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX4T1 . . . 'Purchased from Cambridge Isotope Lab' . . 17915 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LL5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LL5 _Chem_comp.Entry_ID 17915 _Chem_comp.ID LL5 _Chem_comp.Provenance . _Chem_comp.Name (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code LL5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2010-12-21 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LL5 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H22 N4 O2 S' _Chem_comp.Formula_weight 334.436 _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 3Q0W _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Sep 26 13:27:59 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N SMILES 'OpenEye OEToolkits' 1.7.0 17915 LL5 CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17915 LL5 CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3 SMILES_CANONICAL CACTVS 3.370 17915 LL5 CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3 SMILES CACTVS 3.370 17915 LL5 InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1 InChI InChI 1.03 17915 LL5 O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C SMILES ACDLabs 12.01 17915 LL5 XUGKZTMKTMWUPY-ZDUSSCGKSA-N InChIKey InChI 1.03 17915 LL5 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 (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one 'SYSTEMATIC NAME' ACDLabs 12.01 17915 LL5 (2S)-2-azanyl-3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17915 LL5 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 C22 . C22 . . C . . N 0 . . . . no no . . . . 37.123 . 61.689 . 11.818 . -4.798 -2.170 -0.219 1 . 17915 LL5 C20 . C20 . . C . . N 0 . . . . no no . . . . 37.656 . 60.493 . 12.576 . -5.755 -1.036 0.155 2 . 17915 LL5 C21 . C21 . . C . . N 0 . . . . no no . . . . 38.823 . 60.761 . 13.575 . -6.718 -1.519 1.242 3 . 17915 LL5 C19 . C19 . . C . . S 0 . . . . no no . . . . 36.486 . 59.759 . 13.301 . -4.953 0.157 0.678 4 . 17915 LL5 N33 . N33 . . N . . N 0 . . . . no no . . . . 36.890 . 58.319 . 13.254 . -5.875 1.195 1.157 5 . 17915 LL5 C7 . C7 . . C . . N 0 . . . . no no . . . . 35.177 . 59.969 . 12.515 . -4.101 0.715 -0.433 6 . 17915 LL5 O32 . O32 . . O . . N 0 . . . . no no . . . . 34.854 . 59.272 . 11.529 . -4.507 1.643 -1.100 7 . 17915 LL5 N1 . N1 . . N . . N 0 . . . . no no . . . . 34.306 . 60.894 . 12.856 . -2.889 0.184 -0.686 8 . 17915 LL5 C2 . C2 . . C . . N 0 . . . . no no . . . . 34.536 . 61.889 . 13.937 . -2.082 0.663 -1.816 9 . 17915 LL5 C3 . C3 . . C . . N 0 . . . . no no . . . . 34.750 . 63.227 . 13.202 . -0.696 1.063 -1.298 10 . 17915 LL5 C6 . C6 . . C . . N 0 . . . . no no . . . . 33.094 . 61.142 . 12.042 . -2.346 -0.882 0.168 11 . 17915 LL5 C5 . C5 . . C . . N 0 . . . . no no . . . . 33.180 . 62.540 . 11.385 . -0.958 -0.462 0.659 12 . 17915 LL5 C4 . C4 . . C . . N 0 . . . . no no . . . . 33.474 . 63.619 . 12.487 . -0.080 -0.116 -0.540 13 . 17915 LL5 C14 . C14 . . C . . N 0 . . . . yes no . . . . 33.648 . 64.966 . 11.807 . 1.297 0.266 -0.062 14 . 17915 LL5 N23 . N23 . . N . . N 0 . . . . yes no . . . . 33.288 . 66.072 . 12.334 . 2.421 -0.330 -0.373 15 . 17915 LL5 O26 . O26 . . O . . N 0 . . . . yes no . . . . 34.194 . 65.137 . 10.621 . 1.601 1.279 0.756 16 . 17915 LL5 N25 . N25 . . N . . N 0 . . . . yes no . . . . 34.202 . 66.600 . 10.421 . 2.798 1.316 0.946 17 . 17915 LL5 C24 . C24 . . C . . N 0 . . . . yes no . . . . 33.582 . 67.079 . 11.476 . 3.388 0.352 0.284 18 . 17915 LL5 C27 . C27 . . C . . N 0 . . . . yes no . . . . 33.353 . 68.399 . 11.714 . 4.837 0.064 0.258 19 . 17915 LL5 C31 . C31 . . C . . N 0 . . . . yes no . . . . 33.060 . 68.968 . 12.862 . 5.781 0.760 0.922 20 . 17915 LL5 C30 . C30 . . C . . N 0 . . . . yes no . . . . 33.007 . 70.337 . 12.688 . 7.069 0.302 0.743 21 . 17915 LL5 C29 . C29 . . C . . N 0 . . . . yes no . . . . 33.225 . 70.903 . 11.454 . 7.185 -0.762 -0.059 22 . 17915 LL5 S28 . S28 . . S . . N 0 . . . . yes no . . . . 33.550 . 69.588 . 10.497 . 5.596 -1.246 -0.637 23 . 17915 LL5 H22 . H22 . . H . . N 0 . . . . no no . . . . 37.953 . 62.201 . 11.310 . -4.175 -2.418 0.640 24 . 17915 LL5 H22A . H22A . . H . . N 0 . . . . no no . . . . 36.388 . 61.352 . 11.072 . -5.373 -3.047 -0.516 25 . 17915 LL5 H22B . H22B . . H . . N 0 . . . . no no . . . . 36.640 . 62.383 . 12.521 . -4.165 -1.852 -1.048 26 . 17915 LL5 H20 . H20 . . H . . N 0 . . . . no no . . . . 38.111 . 59.861 . 11.799 . -6.323 -0.734 -0.725 27 . 17915 LL5 H21 . H21 . . H . . N 0 . . . . no no . . . . 39.117 . 59.817 . 14.058 . -6.150 -1.821 2.122 28 . 17915 LL5 H21A . H21A . . H . . N 0 . . . . no no . . . . 39.683 . 61.177 . 13.030 . -7.399 -0.711 1.508 29 . 17915 LL5 H21B . H21B . . H . . N 0 . . . . no no . . . . 38.492 . 61.477 . 14.341 . -7.289 -2.369 0.869 30 . 17915 LL5 H19 . H19 . . H . . N 0 . . . . no no . . . . 36.312 . 60.121 . 14.325 . -4.312 -0.168 1.498 31 . 17915 LL5 HN33 . HN33 . . H . . N 0 . . . . no no . . . . 36.191 . 57.761 . 13.702 . -5.369 1.966 1.567 32 . 17915 LL5 HN3A . HN3A . . H . . N 0 . . . . no no . . . . 36.986 . 58.031 . 12.301 . -6.479 1.512 0.415 33 . 17915 LL5 H2 . H2 . . H . . N 0 . . . . no no . . . . 33.671 . 61.944 . 14.614 . -1.980 -0.131 -2.555 34 . 17915 LL5 H2A . H2A . . H . . N 0 . . . . no no . . . . 35.418 . 61.623 . 14.538 . -2.567 1.526 -2.271 35 . 17915 LL5 H3 . H3 . . H . . N 0 . . . . no no . . . . 35.017 . 64.007 . 13.930 . -0.056 1.329 -2.139 36 . 17915 LL5 H3A . H3A . . H . . N 0 . . . . no no . . . . 35.562 . 63.117 . 12.469 . -0.791 1.917 -0.628 37 . 17915 LL5 H6 . H6 . . H . . N 0 . . . . no no . . . . 33.018 . 60.375 . 11.258 . -3.005 -1.036 1.023 38 . 17915 LL5 H6A . H6A . . H . . N 0 . . . . no no . . . . 32.205 . 61.097 . 12.689 . -2.269 -1.806 -0.405 39 . 17915 LL5 H5 . H5 . . H . . N 0 . . . . no no . . . . 33.990 . 62.546 . 10.641 . -1.049 0.410 1.308 40 . 17915 LL5 H5A . H5A . . H . . N 0 . . . . no no . . . . 32.225 . 62.772 . 10.890 . -0.504 -1.283 1.214 41 . 17915 LL5 H4 . H4 . . H . . N 0 . . . . no no . . . . 32.650 . 63.682 . 13.212 . -0.009 -0.981 -1.200 42 . 17915 LL5 H31 . H31 . . H . . N 0 . . . . no no . . . . 32.888 . 68.448 . 13.793 . 5.548 1.611 1.545 43 . 17915 LL5 H30 . H30 . . H . . N 0 . . . . no no . . . . 32.791 . 70.973 . 13.534 . 7.921 0.767 1.216 44 . 17915 LL5 H29 . H29 . . H . . N 0 . . . . no no . . . . 33.193 . 71.946 . 11.176 . 8.114 -1.252 -0.311 45 . 17915 LL5 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 C22 C20 no N 1 . 17915 LL5 2 . SING C22 H22 no N 2 . 17915 LL5 3 . SING C22 H22A no N 3 . 17915 LL5 4 . SING C22 H22B no N 4 . 17915 LL5 5 . SING C20 C19 no N 5 . 17915 LL5 6 . SING C20 C21 no N 6 . 17915 LL5 7 . SING C20 H20 no N 7 . 17915 LL5 8 . SING C21 H21 no N 8 . 17915 LL5 9 . SING C21 H21A no N 9 . 17915 LL5 10 . SING C21 H21B no N 10 . 17915 LL5 11 . SING C7 C19 no N 11 . 17915 LL5 12 . SING N33 C19 no N 12 . 17915 LL5 13 . SING C19 H19 no N 13 . 17915 LL5 14 . SING N33 HN33 no N 14 . 17915 LL5 15 . SING N33 HN3A no N 15 . 17915 LL5 16 . DOUB O32 C7 no N 16 . 17915 LL5 17 . SING C7 N1 no N 17 . 17915 LL5 18 . SING C6 N1 no N 18 . 17915 LL5 19 . SING N1 C2 no N 19 . 17915 LL5 20 . SING C3 C2 no N 20 . 17915 LL5 21 . SING C2 H2 no N 21 . 17915 LL5 22 . SING C2 H2A no N 22 . 17915 LL5 23 . SING C4 C3 no N 23 . 17915 LL5 24 . SING C3 H3 no N 24 . 17915 LL5 25 . SING C3 H3A no N 25 . 17915 LL5 26 . SING C5 C6 no N 26 . 17915 LL5 27 . SING C6 H6 no N 27 . 17915 LL5 28 . SING C6 H6A no N 28 . 17915 LL5 29 . SING C5 C4 no N 29 . 17915 LL5 30 . SING C5 H5 no N 30 . 17915 LL5 31 . SING C5 H5A no N 31 . 17915 LL5 32 . SING C14 C4 no N 32 . 17915 LL5 33 . SING C4 H4 no N 33 . 17915 LL5 34 . SING O26 C14 yes N 34 . 17915 LL5 35 . DOUB C14 N23 yes N 35 . 17915 LL5 36 . SING C24 N23 yes N 36 . 17915 LL5 37 . SING N25 O26 yes N 37 . 17915 LL5 38 . DOUB N25 C24 yes N 38 . 17915 LL5 39 . SING C24 C27 yes N 39 . 17915 LL5 40 . SING S28 C27 yes N 40 . 17915 LL5 41 . DOUB C27 C31 yes N 41 . 17915 LL5 42 . SING C30 C31 yes N 42 . 17915 LL5 43 . SING C31 H31 no N 43 . 17915 LL5 44 . DOUB C29 C30 yes N 44 . 17915 LL5 45 . SING C30 H30 no N 45 . 17915 LL5 46 . SING S28 C29 yes N 46 . 17915 LL5 47 . SING C29 H29 no N 47 . 17915 LL5 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17915 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SH3 '[U-99% 13C; U-99% 15N]' . . 1 $SH3 . . 1.2 . . mM . . . . 17915 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 0.05 . . . 17915 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM 0.05 . . . 17915 1 4 H2O 'natural abundance' . . . . . . 90 . . % 0.05 . . . 17915 1 5 D2O" 'natural abundance' . . . . . . 10 . . % 0.05 . . . 17915 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17915 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 2 mM 17915 1 pH 6.5 0.1 pH 17915 1 pressure 1 . atm 17915 1 temperature 298 1 K 17915 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17915 _Software.ID 1 _Software.Name CYANA _Software.Version '3.0 Beta' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17915 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17915 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17915 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17915 _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 . 800 . . . 17915 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 17915 _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 hNcnH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 1 2 '2D hncNH-G' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 1 3 '2D hncNH-A' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 1 4 '2D hncNH-ST' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 1 5 '2D cbcacoNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 1 6 '2D HnCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 1 7 '2D hnCOcanH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 1 8 2D-HncoCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 1 9 '2D hncoCAnH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 1 10 '2D-(HN)NH-G, A, ST' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17915 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 17915 _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 . . . . . . . . . 17915 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17915 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17915 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 17915 _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 hNcnH' . . . 17915 1 2 '2D hncNH-G' . . . 17915 1 3 '2D hncNH-A' . . . 17915 1 4 '2D hncNH-ST' . . . 17915 1 5 '2D cbcacoNH' . . . 17915 1 6 '2D HnCO' . . . 17915 1 7 '2D hnCOcanH' . . . 17915 1 8 2D-HncoCA . . . 17915 1 9 '2D hncoCAnH' . . . 17915 1 10 '2D-(HN)NH-G, A, ST' . . . 17915 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 2 2 ASP H H 1 8.738 0.02 . 1 . . . A 2 ASP H . 17915 1 2 . 1 1 2 2 ASP C C 13 175.703 0.30 . 1 . . . A 2 ASP C . 17915 1 3 . 1 1 2 2 ASP CA C 13 54.041 0.30 . 1 . . . A 2 ASP CA . 17915 1 4 . 1 1 2 2 ASP N N 15 123.22 0.30 . 1 . . . A 2 ASP N . 17915 1 5 . 1 1 3 3 GLU H H 1 8.57 0.02 . 1 . . . A 3 GLU H . 17915 1 6 . 1 1 3 3 GLU C C 13 176.48 0.30 . 1 . . . A 3 GLU C . 17915 1 7 . 1 1 3 3 GLU CA C 13 56.128 0.30 . 1 . . . A 3 GLU CA . 17915 1 8 . 1 1 3 3 GLU N N 15 121.895 0.30 . 1 . . . A 3 GLU N . 17915 1 9 . 1 1 4 4 THR H H 1 8.176 0.02 . 1 . . . A 4 THR H . 17915 1 10 . 1 1 4 4 THR C C 13 175.417 0.30 . 1 . . . A 4 THR C . 17915 1 11 . 1 1 4 4 THR CA C 13 62.685 0.30 . 1 . . . A 4 THR CA . 17915 1 12 . 1 1 4 4 THR N N 15 114.607 0.30 . 1 . . . A 4 THR N . 17915 1 13 . 1 1 5 5 GLY H H 1 8.344 0.02 . 1 . . . A 5 GLY H . 17915 1 14 . 1 1 5 5 GLY C C 13 173.777 0.30 . 1 . . . A 5 GLY C . 17915 1 15 . 1 1 5 5 GLY CA C 13 45.56 0.30 . 1 . . . A 5 GLY CA . 17915 1 16 . 1 1 5 5 GLY N N 15 111.43 0.30 . 1 . . . A 5 GLY N . 17915 1 17 . 1 1 6 6 LYS H H 1 7.903 0.02 . 1 . . . A 6 LYS H . 17915 1 18 . 1 1 6 6 LYS C C 13 176.049 0.30 . 1 . . . A 6 LYS C . 17915 1 19 . 1 1 6 6 LYS CA C 13 55.914 0.30 . 1 . . . A 6 LYS CA . 17915 1 20 . 1 1 6 6 LYS N N 15 119.85 0.30 . 1 . . . A 6 LYS N . 17915 1 21 . 1 1 7 7 GLU H H 1 8.562 0.02 . 1 . . . A 7 GLU H . 17915 1 22 . 1 1 7 7 GLU C C 13 174.172 0.30 . 1 . . . A 7 GLU C . 17915 1 23 . 1 1 7 7 GLU CA C 13 55.459 0.30 . 1 . . . A 7 GLU CA . 17915 1 24 . 1 1 7 7 GLU N N 15 123.025 0.30 . 1 . . . A 7 GLU N . 17915 1 25 . 1 1 8 8 LEU H H 1 8.292 0.02 . 1 . . . A 8 LEU H . 17915 1 26 . 1 1 8 8 LEU C C 13 177.495 0.30 . 1 . . . A 8 LEU C . 17915 1 27 . 1 1 8 8 LEU CA C 13 53.425 0.30 . 1 . . . A 8 LEU CA . 17915 1 28 . 1 1 8 8 LEU N N 15 123.147 0.30 . 1 . . . A 8 LEU N . 17915 1 29 . 1 1 9 9 VAL H H 1 9.051 0.02 . 1 . . . A 9 VAL H . 17915 1 30 . 1 1 9 9 VAL CA C 13 57.894 0.30 . 1 . . . A 9 VAL CA . 17915 1 31 . 1 1 9 9 VAL N N 15 111.799 0.30 . 1 . . . A 9 VAL N . 17915 1 32 . 1 1 10 10 LEU H H 1 8.864 0.02 . 1 . . . A 10 LEU H . 17915 1 33 . 1 1 10 10 LEU C C 13 176.729 0.30 . 1 . . . A 10 LEU C . 17915 1 34 . 1 1 10 10 LEU CA C 13 52.489 0.30 . 1 . . . A 10 LEU CA . 17915 1 35 . 1 1 10 10 LEU N N 15 123.127 0.30 . 1 . . . A 10 LEU N . 17915 1 36 . 1 1 11 11 ALA H H 1 8.988 0.02 . 1 . . . A 11 ALA H . 17915 1 37 . 1 1 11 11 ALA C C 13 178.406 0.30 . 1 . . . A 11 ALA C . 17915 1 38 . 1 1 11 11 ALA CA C 13 52.515 0.30 . 1 . . . A 11 ALA CA . 17915 1 39 . 1 1 11 11 ALA N N 15 126.907 0.30 . 1 . . . A 11 ALA N . 17915 1 40 . 1 1 12 12 LEU H H 1 9.136 0.02 . 1 . . . A 12 LEU H . 17915 1 41 . 1 1 12 12 LEU C C 13 175.046 0.30 . 1 . . . A 12 LEU C . 17915 1 42 . 1 1 12 12 LEU CA C 13 55.727 0.30 . 1 . . . A 12 LEU CA . 17915 1 43 . 1 1 12 12 LEU N N 15 127.694 0.30 . 1 . . . A 12 LEU N . 17915 1 44 . 1 1 13 13 TYR H H 1 6.979 0.02 . 1 . . . A 13 TYR H . 17915 1 45 . 1 1 13 13 TYR C C 13 173.844 0.30 . 1 . . . A 13 TYR C . 17915 1 46 . 1 1 13 13 TYR CA C 13 54.656 0.30 . 1 . . . A 13 TYR CA . 17915 1 47 . 1 1 13 13 TYR N N 15 111.415 0.30 . 1 . . . A 13 TYR N . 17915 1 48 . 1 1 14 14 ASP H H 1 8.26 0.02 . 1 . . . A 14 ASP H . 17915 1 49 . 1 1 14 14 ASP C C 13 176.14 0.30 . 1 . . . A 14 ASP C . 17915 1 50 . 1 1 14 14 ASP CA C 13 54.522 0.30 . 1 . . . A 14 ASP CA . 17915 1 51 . 1 1 14 14 ASP N N 15 117.591 0.30 . 1 . . . A 14 ASP N . 17915 1 52 . 1 1 15 15 TYR H H 1 8.58 0.02 . 1 . . . A 15 TYR H . 17915 1 53 . 1 1 15 15 TYR C C 13 172.859 0.30 . 1 . . . A 15 TYR C . 17915 1 54 . 1 1 15 15 TYR CA C 13 59.661 0.30 . 1 . . . A 15 TYR CA . 17915 1 55 . 1 1 15 15 TYR N N 15 119.917 0.30 . 1 . . . A 15 TYR N . 17915 1 56 . 1 1 16 16 GLN H H 1 7.45 0.02 . 1 . . . A 16 GLN H . 17915 1 57 . 1 1 16 16 GLN C C 13 176.377 0.30 . 1 . . . A 16 GLN C . 17915 1 58 . 1 1 16 16 GLN CA C 13 53.666 0.30 . 1 . . . A 16 GLN CA . 17915 1 59 . 1 1 16 16 GLN N N 15 127.024 0.30 . 1 . . . A 16 GLN N . 17915 1 60 . 1 1 17 17 GLU H H 1 7.899 0.02 . 1 . . . A 17 GLU H . 17915 1 61 . 1 1 17 17 GLU C C 13 176.14 0.30 . 1 . . . A 17 GLU C . 17915 1 62 . 1 1 17 17 GLU CA C 13 56.075 0.30 . 1 . . . A 17 GLU CA . 17915 1 63 . 1 1 17 17 GLU N N 15 122.837 0.30 . 1 . . . A 17 GLU N . 17915 1 64 . 1 1 18 18 LYS H H 1 8.649 0.02 . 1 . . . A 18 LYS H . 17915 1 65 . 1 1 18 18 LYS C C 13 176.267 0.30 . 1 . . . A 18 LYS C . 17915 1 66 . 1 1 18 18 LYS CA C 13 55.245 0.30 . 1 . . . A 18 LYS CA . 17915 1 67 . 1 1 18 18 LYS N N 15 120.622 0.30 . 1 . . . A 18 LYS N . 17915 1 68 . 1 1 19 19 SER H H 1 7.552 0.02 . 1 . . . A 19 SER H . 17915 1 69 . 1 1 19 19 SER CA C 13 56.824 0.30 . 1 . . . A 19 SER CA . 17915 1 70 . 1 1 19 19 SER N N 15 115.184 0.30 . 1 . . . A 19 SER N . 17915 1 71 . 1 1 21 21 ARG H H 1 7.596 0.02 . 1 . . . A 21 ARG H . 17915 1 72 . 1 1 21 21 ARG C C 13 176.638 0.30 . 1 . . . A 21 ARG C . 17915 1 73 . 1 1 21 21 ARG CA C 13 56.208 0.30 . 1 . . . A 21 ARG CA . 17915 1 74 . 1 1 21 21 ARG N N 15 113.44 0.30 . 1 . . . A 21 ARG N . 17915 1 75 . 1 1 22 22 GLU H H 1 7.746 0.02 . 1 . . . A 22 GLU H . 17915 1 76 . 1 1 22 22 GLU C C 13 174.5 0.30 . 1 . . . A 22 GLU C . 17915 1 77 . 1 1 22 22 GLU CA C 13 55.352 0.30 . 1 . . . A 22 GLU CA . 17915 1 78 . 1 1 22 22 GLU N N 15 121.392 0.30 . 1 . . . A 22 GLU N . 17915 1 79 . 1 1 23 23 VAL H H 1 7.318 0.02 . 1 . . . A 23 VAL H . 17915 1 80 . 1 1 23 23 VAL C C 13 172.337 0.30 . 1 . . . A 23 VAL C . 17915 1 81 . 1 1 23 23 VAL CA C 13 59.875 0.30 . 1 . . . A 23 VAL CA . 17915 1 82 . 1 1 23 23 VAL N N 15 114.115 0.30 . 1 . . . A 23 VAL N . 17915 1 83 . 1 1 24 24 THR H H 1 7.324 0.02 . 1 . . . A 24 THR H . 17915 1 84 . 1 1 24 24 THR C C 13 174.451 0.30 . 1 . . . A 24 THR C . 17915 1 85 . 1 1 24 24 THR CA C 13 61.641 0.30 . 1 . . . A 24 THR CA . 17915 1 86 . 1 1 24 24 THR N N 15 118.996 0.30 . 1 . . . A 24 THR N . 17915 1 87 . 1 1 25 25 MET H H 1 9.432 0.02 . 1 . . . A 25 MET H . 17915 1 88 . 1 1 25 25 MET C C 13 173.931 0.30 . 1 . . . A 25 MET C . 17915 1 89 . 1 1 25 25 MET CA C 13 54.389 0.30 . 1 . . . A 25 MET CA . 17915 1 90 . 1 1 25 25 MET N N 15 121.901 0.30 . 1 . . . A 25 MET N . 17915 1 91 . 1 1 26 26 LYS H H 1 8.634 0.02 . 1 . . . A 26 LYS H . 17915 1 92 . 1 1 26 26 LYS C C 13 175.002 0.30 . 1 . . . A 26 LYS C . 17915 1 93 . 1 1 26 26 LYS CA C 13 53.666 0.30 . 1 . . . A 26 LYS CA . 17915 1 94 . 1 1 26 26 LYS N N 15 124.169 0.30 . 1 . . . A 26 LYS N . 17915 1 95 . 1 1 27 27 LYS H H 1 8.919 0.02 . 1 . . . A 27 LYS H . 17915 1 96 . 1 1 27 27 LYS C C 13 177.318 0.30 . 1 . . . A 27 LYS C . 17915 1 97 . 1 1 27 27 LYS CA C 13 58.644 0.30 . 1 . . . A 27 LYS CA . 17915 1 98 . 1 1 27 27 LYS N N 15 122.603 0.30 . 1 . . . A 27 LYS N . 17915 1 99 . 1 1 28 28 GLY H H 1 8.732 0.02 . 1 . . . A 28 GLY H . 17915 1 100 . 1 1 28 28 GLY C C 13 174.193 0.30 . 1 . . . A 28 GLY C . 17915 1 101 . 1 1 28 28 GLY CA C 13 44.888 0.30 . 1 . . . A 28 GLY CA . 17915 1 102 . 1 1 28 28 GLY N N 15 115.585 0.30 . 1 . . . A 28 GLY N . 17915 1 103 . 1 1 29 29 ASP H H 1 8.388 0.02 . 1 . . . A 29 ASP H . 17915 1 104 . 1 1 29 29 ASP C C 13 174.281 0.30 . 1 . . . A 29 ASP C . 17915 1 105 . 1 1 29 29 ASP CA C 13 55.486 0.30 . 1 . . . A 29 ASP CA . 17915 1 106 . 1 1 29 29 ASP N N 15 121.77 0.30 . 1 . . . A 29 ASP N . 17915 1 107 . 1 1 30 30 ILE H H 1 8.033 0.02 . 1 . . . A 30 ILE H . 17915 1 108 . 1 1 30 30 ILE C C 13 176.356 0.30 . 1 . . . A 30 ILE C . 17915 1 109 . 1 1 30 30 ILE CA C 13 60.249 0.30 . 1 . . . A 30 ILE CA . 17915 1 110 . 1 1 30 30 ILE N N 15 120.469 0.30 . 1 . . . A 30 ILE N . 17915 1 111 . 1 1 31 31 LEU H H 1 9.223 0.02 . 1 . . . A 31 LEU H . 17915 1 112 . 1 1 31 31 LEU C C 13 175.745 0.30 . 1 . . . A 31 LEU C . 17915 1 113 . 1 1 31 31 LEU CA C 13 53.907 0.30 . 1 . . . A 31 LEU CA . 17915 1 114 . 1 1 31 31 LEU N N 15 127.129 0.30 . 1 . . . A 31 LEU N . 17915 1 115 . 1 1 32 32 THR H H 1 8.36 0.02 . 1 . . . A 32 THR H . 17915 1 116 . 1 1 32 32 THR C C 13 173.844 0.30 . 1 . . . A 32 THR C . 17915 1 117 . 1 1 32 32 THR CA C 13 63.247 0.30 . 1 . . . A 32 THR CA . 17915 1 118 . 1 1 32 32 THR N N 15 117.055 0.30 . 1 . . . A 32 THR N . 17915 1 119 . 1 1 33 33 LEU H H 1 8.937 0.02 . 1 . . . A 33 LEU H . 17915 1 120 . 1 1 33 33 LEU C C 13 174.718 0.30 . 1 . . . A 33 LEU C . 17915 1 121 . 1 1 33 33 LEU CA C 13 54.87 0.30 . 1 . . . A 33 LEU CA . 17915 1 122 . 1 1 33 33 LEU N N 15 128.815 0.30 . 1 . . . A 33 LEU N . 17915 1 123 . 1 1 34 34 LEU H H 1 8.929 0.02 . 1 . . . A 34 LEU H . 17915 1 124 . 1 1 34 34 LEU C C 13 177.689 0.30 . 1 . . . A 34 LEU C . 17915 1 125 . 1 1 34 34 LEU CA C 13 55.218 0.30 . 1 . . . A 34 LEU CA . 17915 1 126 . 1 1 34 34 LEU N N 15 126.23 0.30 . 1 . . . A 34 LEU N . 17915 1 127 . 1 1 35 35 ASN H H 1 7.489 0.02 . 1 . . . A 35 ASN H . 17915 1 128 . 1 1 35 35 ASN C C 13 174.565 0.30 . 1 . . . A 35 ASN C . 17915 1 129 . 1 1 35 35 ASN CA C 13 54.576 0.30 . 1 . . . A 35 ASN CA . 17915 1 130 . 1 1 35 35 ASN N N 15 113.879 0.30 . 1 . . . A 35 ASN N . 17915 1 131 . 1 1 36 36 SER H H 1 9.086 0.02 . 1 . . . A 36 SER H . 17915 1 132 . 1 1 36 36 SER C C 13 173.503 0.30 . 1 . . . A 36 SER C . 17915 1 133 . 1 1 36 36 SER CA C 13 56.904 0.30 . 1 . . . A 36 SER CA . 17915 1 134 . 1 1 36 36 SER N N 15 123.684 0.30 . 1 . . . A 36 SER N . 17915 1 135 . 1 1 37 37 THR H H 1 8.071 0.02 . 1 . . . A 37 THR H . 17915 1 136 . 1 1 37 37 THR C C 13 175.417 0.30 . 1 . . . A 37 THR C . 17915 1 137 . 1 1 37 37 THR CA C 13 65.521 0.30 . 1 . . . A 37 THR CA . 17915 1 138 . 1 1 37 37 THR N N 15 115.012 0.30 . 1 . . . A 37 THR N . 17915 1 139 . 1 1 38 38 ASN H H 1 8.595 0.02 . 1 . . . A 38 ASN H . 17915 1 140 . 1 1 38 38 ASN C C 13 174.696 0.30 . 1 . . . A 38 ASN C . 17915 1 141 . 1 1 38 38 ASN CA C 13 53.479 0.30 . 1 . . . A 38 ASN CA . 17915 1 142 . 1 1 38 38 ASN N N 15 122.517 0.30 . 1 . . . A 38 ASN N . 17915 1 143 . 1 1 39 39 LYS H H 1 8.416 0.02 . 1 . . . A 39 LYS H . 17915 1 144 . 1 1 39 39 LYS C C 13 176.444 0.30 . 1 . . . A 39 LYS C . 17915 1 145 . 1 1 39 39 LYS CA C 13 58.403 0.30 . 1 . . . A 39 LYS CA . 17915 1 146 . 1 1 39 39 LYS N N 15 120.851 0.30 . 1 . . . A 39 LYS N . 17915 1 147 . 1 1 40 40 ASP H H 1 8.085 0.02 . 1 . . . A 40 ASP H . 17915 1 148 . 1 1 40 40 ASP C C 13 176.96 0.30 . 1 . . . A 40 ASP C . 17915 1 149 . 1 1 40 40 ASP CA C 13 55.352 0.30 . 1 . . . A 40 ASP CA . 17915 1 150 . 1 1 40 40 ASP N N 15 114.427 0.30 . 1 . . . A 40 ASP N . 17915 1 151 . 1 1 41 41 TRP H H 1 8.096 0.02 . 1 . . . A 41 TRP H . 17915 1 152 . 1 1 41 41 TRP C C 13 174.303 0.30 . 1 . . . A 41 TRP C . 17915 1 153 . 1 1 41 41 TRP CA C 13 56.208 0.30 . 1 . . . A 41 TRP CA . 17915 1 154 . 1 1 41 41 TRP N N 15 122.708 0.30 . 1 . . . A 41 TRP N . 17915 1 155 . 1 1 42 42 TRP H H 1 9.245 0.02 . 1 . . . A 42 TRP H . 17915 1 156 . 1 1 42 42 TRP C C 13 174.303 0.30 . 1 . . . A 42 TRP C . 17915 1 157 . 1 1 42 42 TRP CA C 13 53.987 0.30 . 1 . . . A 42 TRP CA . 17915 1 158 . 1 1 42 42 TRP N N 15 124.707 0.30 . 1 . . . A 42 TRP N . 17915 1 159 . 1 1 43 43 LYS H H 1 8.783 0.02 . 1 . . . A 43 LYS H . 17915 1 160 . 1 1 43 43 LYS C C 13 175.482 0.30 . 1 . . . A 43 LYS C . 17915 1 161 . 1 1 43 43 LYS CA C 13 55.379 0.30 . 1 . . . A 43 LYS CA . 17915 1 162 . 1 1 43 43 LYS N N 15 124.005 0.30 . 1 . . . A 43 LYS N . 17915 1 163 . 1 1 44 44 VAL H H 1 9.287 0.02 . 1 . . . A 44 VAL H . 17915 1 164 . 1 1 44 44 VAL C C 13 173.472 0.30 . 1 . . . A 44 VAL C . 17915 1 165 . 1 1 44 44 VAL CA C 13 59.072 0.30 . 1 . . . A 44 VAL CA . 17915 1 166 . 1 1 44 44 VAL N N 15 122.139 0.30 . 1 . . . A 44 VAL N . 17915 1 167 . 1 1 45 45 GLU H H 1 8.566 0.02 . 1 . . . A 45 GLU H . 17915 1 168 . 1 1 45 45 GLU C C 13 174.827 0.30 . 1 . . . A 45 GLU C . 17915 1 169 . 1 1 45 45 GLU CA C 13 54.174 0.30 . 1 . . . A 45 GLU CA . 17915 1 170 . 1 1 45 45 GLU N N 15 118.524 0.30 . 1 . . . A 45 GLU N . 17915 1 171 . 1 1 46 46 VAL H H 1 8.774 0.02 . 1 . . . A 46 VAL H . 17915 1 172 . 1 1 46 46 VAL C C 13 174.608 0.30 . 1 . . . A 46 VAL C . 17915 1 173 . 1 1 46 46 VAL CA C 13 60.651 0.30 . 1 . . . A 46 VAL CA . 17915 1 174 . 1 1 46 46 VAL N N 15 124.904 0.30 . 1 . . . A 46 VAL N . 17915 1 175 . 1 1 47 47 ASN H H 1 9.356 0.02 . 1 . . . A 47 ASN H . 17915 1 176 . 1 1 47 47 ASN C C 13 174.259 0.30 . 1 . . . A 47 ASN C . 17915 1 177 . 1 1 47 47 ASN CA C 13 55.245 0.30 . 1 . . . A 47 ASN CA . 17915 1 178 . 1 1 47 47 ASN N N 15 126.53 0.30 . 1 . . . A 47 ASN N . 17915 1 179 . 1 1 48 48 ASP H H 1 8.628 0.02 . 1 . . . A 48 ASP H . 17915 1 180 . 1 1 48 48 ASP C C 13 174.521 0.30 . 1 . . . A 48 ASP C . 17915 1 181 . 1 1 48 48 ASP CA C 13 54.683 0.30 . 1 . . . A 48 ASP CA . 17915 1 182 . 1 1 48 48 ASP N N 15 112.42 0.30 . 1 . . . A 48 ASP N . 17915 1 183 . 1 1 49 49 ARG H H 1 8.069 0.02 . 1 . . . A 49 ARG H . 17915 1 184 . 1 1 49 49 ARG C C 13 174.477 0.30 . 1 . . . A 49 ARG C . 17915 1 185 . 1 1 49 49 ARG CA C 13 55.298 0.30 . 1 . . . A 49 ARG CA . 17915 1 186 . 1 1 49 49 ARG N N 15 120.379 0.30 . 1 . . . A 49 ARG N . 17915 1 187 . 1 1 50 50 GLN H H 1 8.432 0.02 . 1 . . . A 50 GLN H . 17915 1 188 . 1 1 50 50 GLN C C 13 175.963 0.30 . 1 . . . A 50 GLN C . 17915 1 189 . 1 1 50 50 GLN CA C 13 53.425 0.30 . 1 . . . A 50 GLN CA . 17915 1 190 . 1 1 50 50 GLN N N 15 118.647 0.30 . 1 . . . A 50 GLN N . 17915 1 191 . 1 1 51 51 GLY H H 1 8.534 0.02 . 1 . . . A 51 GLY H . 17915 1 192 . 1 1 51 51 GLY C C 13 170.479 0.30 . 1 . . . A 51 GLY C . 17915 1 193 . 1 1 51 51 GLY CA C 13 45.638 0.30 . 1 . . . A 51 GLY CA . 17915 1 194 . 1 1 51 51 GLY N N 15 107.028 0.30 . 1 . . . A 51 GLY N . 17915 1 195 . 1 1 52 52 PHE H H 1 9.098 0.02 . 1 . . . A 52 PHE H . 17915 1 196 . 1 1 52 52 PHE C C 13 175.635 0.30 . 1 . . . A 52 PHE C . 17915 1 197 . 1 1 52 52 PHE CA C 13 58.724 0.30 . 1 . . . A 52 PHE CA . 17915 1 198 . 1 1 52 52 PHE N N 15 119.03 0.30 . 1 . . . A 52 PHE N . 17915 1 199 . 1 1 53 53 VAL H H 1 8.942 0.02 . 1 . . . A 53 VAL H . 17915 1 200 . 1 1 53 53 VAL CA C 13 58.108 0.30 . 1 . . . A 53 VAL CA . 17915 1 201 . 1 1 53 53 VAL N N 15 110.897 0.30 . 1 . . . A 53 VAL N . 17915 1 202 . 1 1 55 55 ALA H H 1 7.355 0.02 . 1 . . . A 55 ALA H . 17915 1 203 . 1 1 55 55 ALA C C 13 178.565 0.30 . 1 . . . A 55 ALA C . 17915 1 204 . 1 1 55 55 ALA CA C 13 54.629 0.30 . 1 . . . A 55 ALA CA . 17915 1 205 . 1 1 55 55 ALA N N 15 129.055 0.30 . 1 . . . A 55 ALA N . 17915 1 206 . 1 1 56 56 ALA H H 1 7.75 0.02 . 1 . . . A 56 ALA H . 17915 1 207 . 1 1 56 56 ALA C C 13 178.214 0.30 . 1 . . . A 56 ALA C . 17915 1 208 . 1 1 56 56 ALA CA C 13 52.943 0.30 . 1 . . . A 56 ALA CA . 17915 1 209 . 1 1 56 56 ALA N N 15 113.282 0.30 . 1 . . . A 56 ALA N . 17915 1 210 . 1 1 57 57 TYR H H 1 7.611 0.02 . 1 . . . A 57 TYR H . 17915 1 211 . 1 1 57 57 TYR C C 13 174.565 0.30 . 1 . . . A 57 TYR C . 17915 1 212 . 1 1 57 57 TYR CA C 13 56.422 0.30 . 1 . . . A 57 TYR CA . 17915 1 213 . 1 1 57 57 TYR N N 15 116.083 0.30 . 1 . . . A 57 TYR N . 17915 1 214 . 1 1 58 58 VAL H H 1 7.301 0.02 . 1 . . . A 58 VAL H . 17915 1 215 . 1 1 58 58 VAL C C 13 173.647 0.30 . 1 . . . A 58 VAL C . 17915 1 216 . 1 1 58 58 VAL CA C 13 58.242 0.30 . 1 . . . A 58 VAL CA . 17915 1 217 . 1 1 58 58 VAL N N 15 110.965 0.30 . 1 . . . A 58 VAL N . 17915 1 218 . 1 1 59 59 LYS H H 1 8.515 0.02 . 1 . . . A 59 LYS H . 17915 1 219 . 1 1 59 59 LYS C C 13 176.16 0.30 . 1 . . . A 59 LYS C . 17915 1 220 . 1 1 59 59 LYS CA C 13 54.041 0.30 . 1 . . . A 59 LYS CA . 17915 1 221 . 1 1 59 59 LYS N N 15 118.586 0.30 . 1 . . . A 59 LYS N . 17915 1 222 . 1 1 60 60 LYS H H 1 9.135 0.02 . 1 . . . A 60 LYS H . 17915 1 223 . 1 1 60 60 LYS C C 13 176.793 0.30 . 1 . . . A 60 LYS C . 17915 1 224 . 1 1 60 60 LYS CA C 13 58.617 0.30 . 1 . . . A 60 LYS CA . 17915 1 225 . 1 1 60 60 LYS N N 15 125.734 0.30 . 1 . . . A 60 LYS N . 17915 1 226 . 1 1 61 61 LEU H H 1 8.384 0.02 . 1 . . . A 61 LEU H . 17915 1 227 . 1 1 61 61 LEU C C 13 174.106 0.30 . 1 . . . A 61 LEU C . 17915 1 228 . 1 1 61 61 LEU CA C 13 54.977 0.30 . 1 . . . A 61 LEU CA . 17915 1 229 . 1 1 61 61 LEU N N 15 125.061 0.30 . 1 . . . A 61 LEU N . 17915 1 230 . 1 1 62 62 ASP H H 1 7.923 0.02 . 1 . . . A 62 ASP H . 17915 1 231 . 1 1 62 62 ASP CA C 13 56.101 0.30 . 1 . . . A 62 ASP CA . 17915 1 232 . 1 1 62 62 ASP N N 15 123.073 0.30 . 1 . . . A 62 ASP N . 17915 1 stop_ save_