data_5859 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5859 _Entry.Title ; Structure of Antibacterial Peptide Microcin J25: A 21-Residue Lariat Protoknot ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2003-07-04 _Entry.Accession_date 2003-07-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Marvin Bayro . J. . 5859 2 Gurla Swapna . V.T. . 5859 3 Yuangpeng Huang . J. . 5859 4 Li-chung Ma . . . 5859 5 Jayanta Mukhopadhyay . . . 5859 6 Elena Sineva . . . 5859 7 Richard Ebright . H. . 5859 8 Gaetano Montelione . T. . 5859 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5859 coupling_constants 1 5859 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 133 5859 '13C chemical shifts' 72 5859 '15N chemical shifts' 19 5859 'coupling constants' 13 5859 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 . . 2009-07-09 2003-07-04 update BMRB 'added time domain data' 5859 1 . . 2003-10-17 2003-07-04 original author 'original release' 5859 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5859 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14531661 _Citation.Full_citation . _Citation.Title 'Structure of Antibacterial Peptide Microcin J25: A 21-Residue Lariat Protoknot' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 125 _Citation.Journal_issue 41 _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 12382 _Citation.Page_last 12383 _Citation.Year 2003 _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 Marvin Bayro . J. . 5859 1 2 Jayanta Mukhopadhyay . . . 5859 1 3 G. Swapna . V.T. . 5859 1 4 Yuangpeng Huang . J. . 5859 1 5 Li-chung Ma . . . 5859 1 6 Elena Sineva . . . 5859 1 7 Philip Dawson . . . 5859 1 8 Gaetano Montelione . T. . 5859 1 9 Richard Ebright . H. . 5859 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5859 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9679194 _Citation.Full_citation 'Kawarabayasi et al. (1998) DNA Res. 5, 55-76' _Citation.Title 'Complete sequence and gene organization of the genome of a hyper-thermophilic archaebacterium, Pyrococcus horikoshii OT3.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'DNA Res.' _Citation.Journal_name_full 'DNA research : an international journal for rapid publication of reports on genes and genomes' _Citation.Journal_volume 5 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1340-2838 _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 55 _Citation.Page_last 76 _Citation.Year 1998 _Citation.Details ; The complete sequence of the genome of a hyper-thermophilic archaebacterium, Pyrococcus horikoshii OT3, has been determined by assembling the sequences of the physical map-based contigs of fosmid clones and of long polymerase chain reaction (PCR) products which were used for gap-filling. The entire length of the genome was 1,738,505 bp. The authenticity of the entire genome sequence was supported by restriction analysis of long PCR products, which were directly amplified from the genomic DNA. As the potential protein-coding regions, a total of 2061 open reading frames (ORFs) were assigned, and by similarity search against public databases, 406 (19.7%) were related to genes with putative function and 453 (22.0%) to the sequences registered but with unknown function. The remaining 1202 ORFs (58.3%) did not show any significant similarity to the sequences in the databases. Sequence comparison among the assigned ORFs in the genome provided evidence that a considerable number of ORFs were generated by sequence duplication. By similarity search, 11 ORFs were assumed to contain the intein elements. The RNA genes identified were a single 16S-23S rRNA operon, two 5S rRNA genes and 46 tRNA genes including two with the intron structure. All the assigned ORFs and RNA coding regions occupied 91.25% of the whole genome. The data presented in this paper are available on the internet at http:@www.nite.go.jp. ; 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 Y. Kawarabayasi Y. . . 5859 2 2 M. Sawada M. . . 5859 2 3 H. Horikawa H. . . 5859 2 4 Y. Haikawa Y. . . 5859 2 5 Y. Hino Y. . . 5859 2 6 S. Yamamoto S. . . 5859 2 7 M. Sekine M. . . 5859 2 8 S. Baba S. . . 5859 2 9 H. Kosugi H. . . 5859 2 10 A. Hosoyama A. . . 5859 2 11 Y. Nagai Y. . . 5859 2 12 M. Sakai M. . . 5859 2 13 K. Ogura K. . . 5859 2 14 R. Otsuka R. . . 5859 2 15 H. Nakazawa H. . . 5859 2 16 M. Takamiya M. . . 5859 2 17 Y. Ohfuku Y. . . 5859 2 18 T. Funahashi T. . . 5859 2 19 T. Tanaka T. . . 5859 2 20 Y. Kudoh Y. . . 5859 2 21 J. Yamazaki J. . . 5859 2 22 N. Kushida N. . . 5859 2 23 A. Oguchi A. . . 5859 2 24 K. Aoki K. . . 5859 2 25 H. Kikuchi H. . . 5859 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5859 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation ; Delaglio F., Grzesiek S., Vuister G.W., Zhu G., Pfeifer J., Bax A. J. Biomol. NMR. (1995) 6, 277-293. ; _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Delaglio F. . . 5859 3 2 S. Grzesiek S. . . 5859 3 3 'G. W.' Vuister G. W. . 5859 3 4 G. Zhu G. . . 5859 3 5 J. Pfeifer J. . . 5859 3 6 A. Bax A. . . 5859 3 stop_ save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 5859 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ save_ref_4 _Citation.Sf_category citations _Citation.Sf_framecode ref_4 _Citation.Entry_ID 5859 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Huang, Y.J. (2001). Automated determination of protein structures from NMR data by iterative analysis of self-consistent contact patterns, PhD thesis, Rutgers University, New Brunswick, NJ. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ save_ref_5 _Citation.Sf_category citations _Citation.Sf_framecode ref_5 _Citation.Entry_ID 5859 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'see: www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _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 . save_ save_ref_6 _Citation.Sf_category citations _Citation.Sf_framecode ref_6 _Citation.Entry_ID 5859 _Citation.ID 7 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation ; Guntert P, Mumenthaler C, Wuthrich K. (1997) J. Mol. Biol. 273, 283-98. ; _Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 273 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 283 _Citation.Page_last 298 _Citation.Year 1997 _Citation.Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; 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 P. Guntert P. . . 5859 7 2 C. Mumenthaler C. . . 5859 7 3 K. Wuthrich K. . . 5859 7 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MCCJ25 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MCCJ25 _Assembly.Entry_ID 5859 _Assembly.ID 1 _Assembly.Name 'Microcin J25' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5859 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Microcin J25' 1 $MCCJ25 . . . native . . . . . 5859 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1PP5 . 'Microcin J25' . . . . 5859 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Microcin J25' system 5859 1 'Microcin J25' abbreviation 5859 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'transcription inhibitor' 5859 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MCCJ25 _Entity.Sf_category entity _Entity.Sf_framecode MCCJ25 _Entity.Entry_ID 5859 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Microcin J25' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGAGHVPEYFVGIGTPISFY G ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2107.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1PP5 . "Structure Of Antibacterial Peptide Microcin J25: A 21-Residue Lariat Protoknot" . . . . . 95.24 21 100.00 100.00 9.09e-04 . . . . 5859 1 2 no PDB 1Q71 . "The Structure Of Microcin J25 Is A Threaded Sidechain-To-Backbone Ring Structure And Not A Head-To-Tail Cyclized Backbone" . . . . . 100.00 21 100.00 100.00 2.78e-04 . . . . 5859 1 3 no PDB 4CU4 . "Fhua From E. Coli In Complex With The Lasso Peptide Microcin J25 (mccj25)" . . . . . 100.00 21 100.00 100.00 2.78e-04 . . . . 5859 1 4 no GB AAD28494 . "microcin J25 precursor [Escherichia coli]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 5 no GB AGC14267 . "McjA [Escherichia coli O25b:H4-ST131 str. EC958]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 6 no GB AIF78688 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 7 no GB ELC03738 . "microcin J25 [Escherichia coli KTE4]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 8 no GB ELC41113 . "microcin J25 [Escherichia coli KTE25]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 9 no REF WP_001513516 . "microcin J25 [Escherichia coli]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 10 no REF YP_007443296 . "McjA [Escherichia coli O25b:H4-ST131 str. EC958]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 11 no REF YP_009071192 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 12 no REF YP_009075876 . "microcin J25 precursor [Escherichia coli]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 13 no SP Q9X2V7 . "RecName: Full=Microcin J25; Short=MccJ25; Flags: Precursor [Escherichia coli]" . . . . . 100.00 58 100.00 100.00 5.00e-05 . . . . 5859 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Microcin J25' common 5859 1 'Microcin J25' variant 5859 1 'Microcin J25' abbreviation 5859 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 5859 1 2 . GLY . 5859 1 3 . ALA . 5859 1 4 . GLY . 5859 1 5 . HIS . 5859 1 6 . VAL . 5859 1 7 . PRO . 5859 1 8 . GLU . 5859 1 9 . TYR . 5859 1 10 . PHE . 5859 1 11 . VAL . 5859 1 12 . GLY . 5859 1 13 . ILE . 5859 1 14 . GLY . 5859 1 15 . THR . 5859 1 16 . PRO . 5859 1 17 . ILE . 5859 1 18 . SER . 5859 1 19 . PHE . 5859 1 20 . TYR . 5859 1 21 . GLY . 5859 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5859 1 . GLY 2 2 5859 1 . ALA 3 3 5859 1 . GLY 4 4 5859 1 . HIS 5 5 5859 1 . VAL 6 6 5859 1 . PRO 7 7 5859 1 . GLU 8 8 5859 1 . TYR 9 9 5859 1 . PHE 10 10 5859 1 . VAL 11 11 5859 1 . GLY 12 12 5859 1 . ILE 13 13 5859 1 . GLY 14 14 5859 1 . THR 15 15 5859 1 . PRO 16 16 5859 1 . ILE 17 17 5859 1 . SER 18 18 5859 1 . PHE 19 19 5859 1 . TYR 20 20 5859 1 . GLY 21 21 5859 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5859 _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 $MCCJ25 . 562 organism . 'Escherichia coli' 'Escherichia coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . MCJA . . . . 5859 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 5859 _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 $MCCJ25 . 'recombinate technology' 'Escherichia coli' 'Eschericia coli' . . Escherichia coli DH5alpha . . . . . . . . . . . . . . . 'plasmid pTUC202' . . . . . . 5859 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5859 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Microcin J25' '[U-94% 13C; U-94% 15N]' . . 1 $MCCJ25 . . 2.0 . . mM . . . . 5859 1 2 CD3OH . . . . . . . 100 . . % . . . . 5859 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5859 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Microcin J25' '[U-100% 15N]' . . 1 $MCCJ25 . . 2.0 . . mM . . . . 5859 2 2 CD3OH . . . . . . . 100 . . % . . . . 5859 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5859 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The sample is in CD3OH and the pH was therefore not measured.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH . . n/a 5859 1 temperature 298 0.1 K 5859 1 'ionic strength' 0.1 . M 5859 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 5859 _Software.ID 1 _Software.Name VNMR6.1C _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 5859 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 5859 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 5859 _Software.ID 2 _Software.Name nmrPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'raw spectral data processing' 5859 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 5859 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 5859 _Software.ID 3 _Software.Name Sparky _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral visualization' 5859 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref_3 5859 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 5859 _Software.ID 4 _Software.Name AutoStructure _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated structural determination' 5859 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref_4 5859 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 5859 _Software.ID 5 _Software.Name HYPER _Software.Version 3.2 _Software.Details ; In-house developed software for the determination of dihedral angle restraints from NMR data. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5859 5 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 6 $ref_5 5859 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 5859 _Software.ID 6 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Structure refinement using torsion angle dynamics.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure refinement' 5859 6 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 7 $ref_6 5859 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5859 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer varian _NMR_spectrometer.Model 'UNITY Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5859 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer varian _NMR_spectrometer.Model 'UNITY Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5859 _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 NMR_spectrometer_1 varian 'UNITY Inova' . 500 . . . 5859 1 2 NMR_spectrometer_2 varian 'UNITY Inova' . 600 . . . 5859 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 5859 _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 'NH HSQC' yes 1 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 2 HNCACB yes 2 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 3 CBCAcoNH yes 3 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 4 'CH HSQC' yes 4 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 5 HCCH-COSY yes 5 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 6 '15N-edited NOESY' yes 6 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 7 '13C edited NOESY' yes 7 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 8 HNHA yes 8 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 9 HBCBcgcdHD yes 9 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 10 'aromatic TOCSY RD' yes 10 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 11 hetNOE yes 11 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 12 '15N HSQC TOCSY' yes 12 . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5859 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'NH HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.12_MCCJ25_gNhsqc.fid/' . . . . . . . 5859 1 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.12_MCCJ25_gNhsqc.fid/' . . . . . . . 5859 1 gNhsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.12_MCCJ25_gNhsqc.fid/' . . . . . . . 5859 1 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.12_MCCJ25_gNhsqc.fid/' . . . . . . . 5859 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.13_MCCJ25_ghn_cacb.fid/' . . . . . . . 5859 2 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.13_MCCJ25_ghn_cacb.fid/' . . . . . . . 5859 2 ghn_cacb.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.13_MCCJ25_ghn_cacb.fid/' . . . . . . . 5859 2 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.13_MCCJ25_ghn_cacb.fid/' . . . . . . . 5859 2 gHNCACB.list 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.13_MCCJ25_ghn_cacb.fid/PeakLists/MJB.I.13_MCCJ25_ghn_cacb.fid_06_18_2003_04_52_27/' . . . . . . . 5859 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCAcoNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.020_MCCJ25_gcbca_co_nh.fid/' . . . . . . . 5859 3 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.020_MCCJ25_gcbca_co_nh.fid/' . . . . . . . 5859 3 gcbca_co_nh.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.020_MCCJ25_gcbca_co_nh.fid/' . . . . . . . 5859 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.020_MCCJ25_gcbca_co_nh.fid/' . . . . . . . 5859 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'CH HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.14_MCCJ25_gChsqc.fid/' . . . . . . . 5859 4 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.14_MCCJ25_gChsqc.fid/' . . . . . . . 5859 4 gChsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.14_MCCJ25_gChsqc.fid/' . . . . . . . 5859 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.14_MCCJ25_gChsqc.fid/' . . . . . . . 5859 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HCCH-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.15_MCCJ25_hcch_cosy.fid/' . . . . . . . 5859 5 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.15_MCCJ25_hcch_cosy.fid/' . . . . . . . 5859 5 hcch_cosy.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.15_MCCJ25_hcch_cosy.fid/' . . . . . . . 5859 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.15_MCCJ25_hcch_cosy.fid/' . . . . . . . 5859 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '15N-edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.16_MCCJ25_gnoesyNhsqc.fid/' . . . . . . . 5859 6 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.16_MCCJ25_gnoesyNhsqc.fid/' . . . . . . . 5859 6 gnoesyNhsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.16_MCCJ25_gnoesyNhsqc.fid/' . . . . . . . 5859 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.16_MCCJ25_gnoesyNhsqc.fid/' . . . . . . . 5859 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '13C edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.17_MCCJ25_pfgnoesyhetzych3v2.fid/' . . . . . . . 5859 7 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.17_MCCJ25_pfgnoesyhetzych3v2.fid/' . . . . . . . 5859 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.17_MCCJ25_pfgnoesyhetzych3v2.fid/' . . . . . . . 5859 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.019_MCCJ25_ghnha.fid/' . . . . . . . 5859 8 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.019_MCCJ25_ghnha.fid/' . . . . . . . 5859 8 ghnha.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.019_MCCJ25_ghnha.fid/' . . . . . . . 5859 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.019_MCCJ25_ghnha.fid/' . . . . . . . 5859 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HBCBcgcdHD _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.025a_MCCJ25_HBCBcgcdHD_RD1.fid/' . . . . . . . 5859 9 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.025a_MCCJ25_HBCBcgcdHD_RD1.fid/' . . . . . . . 5859 9 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.025a_MCCJ25_HBCBcgcdHD_RD1.fid/' . . . . . . . 5859 9 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.025b_MCCJ25_HBCBcgcdHD_RD1.fid/' . . . . . . . 5859 9 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.025b_MCCJ25_HBCBcgcdHD_RD1.fid/' . . . . . . . 5859 9 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.025b_MCCJ25_HBCBcgcdHD_RD1.fid/' . . . . . . . 5859 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name 'aromatic TOCSY RD' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.026_MCCJ25_H_TOCSY_CH_RD1.fid/' . . . . . . . 5859 10 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.026_MCCJ25_H_TOCSY_CH_RD1.fid/' . . . . . . . 5859 10 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.001/fid/MJB.I.026_MCCJ25_H_TOCSY_CH_RD1.fid/' . . . . . . . 5859 10 stop_ save_ save_NMR_spectrometer_expt_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name hetNOE _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.002/fid/MJB.I.022_MCCJ25_gNnoe.fid/' . . . . . . . 5859 11 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.002/fid/MJB.I.022_MCCJ25_gNnoe.fid/' . . . . . . . 5859 11 gNnoe.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.002/fid/MJB.I.022_MCCJ25_gNnoe.fid/' . . . . . . . 5859 11 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.002/fid/MJB.I.022_MCCJ25_gNnoe.fid/' . . . . . . . 5859 11 stop_ save_ save_NMR_spectrometer_expt_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_12 _NMR_spec_expt.Entry_ID 5859 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '15N HSQC TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.002/fid/MJB.I.024_MCCJ25_gtocsyNhsqc.fid/' . . . . . . . 5859 12 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.002/fid/MJB.I.024_MCCJ25_gtocsyNhsqc.fid/' . . . . . . . 5859 12 gtocsyNhsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.002/fid/MJB.I.024_MCCJ25_gtocsyNhsqc.fid/' . . . . . . . 5859 12 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5859/timedomain_data/MCCJ25.NC.LIM.I.002/fid/MJB.I.024_MCCJ25_gtocsyNhsqc.fid/' . . . . . . . 5859 12 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5859 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 CD3OH 'methyl protons' . . . . ppm 3.313 internal direct 1.0 external cylindrical parallel 3 $ref_2 . . . . 5859 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 external cylindrical parallel 3 $ref_2 . . . . 5859 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 external cylindrical parallel 3 $ref_2 . . . . 5859 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_chemical_shift_MCCJ25 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_MCCJ25 _Assigned_chem_shift_list.Entry_ID 5859 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5859 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 1 1 GLY CA C 13 45.7 0.25 . 1 . . . . . . . . 5859 1 2 . 1 1 1 1 GLY H H 1 8.01 0.025 . 1 . . . . . . . . 5859 1 3 . 1 1 1 1 GLY HA2 H 1 3.63 0.025 . 2 . . . . . . . . 5859 1 4 . 1 1 1 1 GLY HA3 H 1 4.38 0.025 . 2 . . . . . . . . 5859 1 5 . 1 1 1 1 GLY N N 15 108.0 0.25 . 1 . . . . . . . . 5859 1 6 . 1 1 2 2 GLY CA C 13 47.0 0.25 . 1 . . . . . . . . 5859 1 7 . 1 1 2 2 GLY H H 1 9.05 0.025 . 1 . . . . . . . . 5859 1 8 . 1 1 2 2 GLY HA2 H 1 3.96 0.025 . 2 . . . . . . . . 5859 1 9 . 1 1 2 2 GLY HA3 H 1 4.32 0.025 . 2 . . . . . . . . 5859 1 10 . 1 1 2 2 GLY N N 15 108.8 0.25 . 1 . . . . . . . . 5859 1 11 . 1 1 3 3 ALA CA C 13 50.9 0.25 . 1 . . . . . . . . 5859 1 12 . 1 1 3 3 ALA CB C 13 19.9 0.25 . 1 . . . . . . . . 5859 1 13 . 1 1 3 3 ALA H H 1 8.59 0.025 . 1 . . . . . . . . 5859 1 14 . 1 1 3 3 ALA HA H 1 4.75 0.025 . 1 . . . . . . . . 5859 1 15 . 1 1 3 3 ALA HB1 H 1 1.39 0.025 . 1 . . . . . . . . 5859 1 16 . 1 1 3 3 ALA HB2 H 1 1.39 0.025 . 1 . . . . . . . . 5859 1 17 . 1 1 3 3 ALA HB3 H 1 1.39 0.025 . 1 . . . . . . . . 5859 1 18 . 1 1 3 3 ALA N N 15 128.3 0.25 . 1 . . . . . . . . 5859 1 19 . 1 1 4 4 GLY CA C 13 45.1 0.25 . 1 . . . . . . . . 5859 1 20 . 1 1 4 4 GLY H H 1 7.82 0.025 . 1 . . . . . . . . 5859 1 21 . 1 1 4 4 GLY HA2 H 1 3.58 0.025 . 2 . . . . . . . . 5859 1 22 . 1 1 4 4 GLY HA3 H 1 4.14 0.025 . 2 . . . . . . . . 5859 1 23 . 1 1 4 4 GLY N N 15 103.4 0.25 . 1 . . . . . . . . 5859 1 24 . 1 1 5 5 HIS CA C 13 55.5 0.25 . 1 . . . . . . . . 5859 1 25 . 1 1 5 5 HIS CB C 13 31.4 0.25 . 1 . . . . . . . . 5859 1 26 . 1 1 5 5 HIS CD2 C 13 120.3 0.25 . 1 . . . . . . . . 5859 1 27 . 1 1 5 5 HIS CE1 C 13 136.9 0.25 . 1 . . . . . . . . 5859 1 28 . 1 1 5 5 HIS H H 1 7.51 0.025 . 1 . . . . . . . . 5859 1 29 . 1 1 5 5 HIS HA H 1 4.79 0.025 . 1 . . . . . . . . 5859 1 30 . 1 1 5 5 HIS HB2 H 1 3.01 0.025 . 2 . . . . . . . . 5859 1 31 . 1 1 5 5 HIS HB3 H 1 3.34 0.025 . 2 . . . . . . . . 5859 1 32 . 1 1 5 5 HIS HD2 H 1 7.42 0.025 . 1 . . . . . . . . 5859 1 33 . 1 1 5 5 HIS HE1 H 1 8.79 0.025 . 1 . . . . . . . . 5859 1 34 . 1 1 5 5 HIS N N 15 112.6 0.25 . 1 . . . . . . . . 5859 1 35 . 1 1 6 6 VAL CA C 13 59.7 0.25 . 1 . . . . . . . . 5859 1 36 . 1 1 6 6 VAL CB C 13 33.6 0.25 . 1 . . . . . . . . 5859 1 37 . 1 1 6 6 VAL CG1 C 13 20.8 0.25 . 1 . . . . . . . . 5859 1 38 . 1 1 6 6 VAL CG2 C 13 21.2 0.25 . 1 . . . . . . . . 5859 1 39 . 1 1 6 6 VAL H H 1 8.74 0.025 . 1 . . . . . . . . 5859 1 40 . 1 1 6 6 VAL HA H 1 4.77 0.025 . 1 . . . . . . . . 5859 1 41 . 1 1 6 6 VAL HB H 1 1.87 0.025 . 1 . . . . . . . . 5859 1 42 . 1 1 6 6 VAL HG11 H 1 0.95 0.025 . 2 . . . . . . . . 5859 1 43 . 1 1 6 6 VAL HG12 H 1 0.95 0.025 . 2 . . . . . . . . 5859 1 44 . 1 1 6 6 VAL HG13 H 1 0.95 0.025 . 2 . . . . . . . . 5859 1 45 . 1 1 6 6 VAL HG21 H 1 1.18 0.025 . 2 . . . . . . . . 5859 1 46 . 1 1 6 6 VAL HG22 H 1 1.18 0.025 . 2 . . . . . . . . 5859 1 47 . 1 1 6 6 VAL HG23 H 1 1.18 0.025 . 2 . . . . . . . . 5859 1 48 . 1 1 6 6 VAL N N 15 120.6 0.25 . 1 . . . . . . . . 5859 1 49 . 1 1 7 7 PRO CA C 13 63.8 0.25 . 1 . . . . . . . . 5859 1 50 . 1 1 7 7 PRO CB C 13 32.8 0.25 . 1 . . . . . . . . 5859 1 51 . 1 1 7 7 PRO CG C 13 28.1 0.25 . 1 . . . . . . . . 5859 1 52 . 1 1 7 7 PRO CD C 13 50.9 0.25 . 1 . . . . . . . . 5859 1 53 . 1 1 7 7 PRO HA H 1 4.31 0.025 . 1 . . . . . . . . 5859 1 54 . 1 1 7 7 PRO HB2 H 1 1.78 0.025 . 2 . . . . . . . . 5859 1 55 . 1 1 7 7 PRO HB3 H 1 1.89 0.025 . 2 . . . . . . . . 5859 1 56 . 1 1 7 7 PRO HG2 H 1 2.06 0.025 . 2 . . . . . . . . 5859 1 57 . 1 1 7 7 PRO HG3 H 1 2.33 0.025 . 2 . . . . . . . . 5859 1 58 . 1 1 7 7 PRO HD2 H 1 3.91 0.025 . 2 . . . . . . . . 5859 1 59 . 1 1 7 7 PRO HD3 H 1 4.22 0.025 . 2 . . . . . . . . 5859 1 60 . 1 1 8 8 GLU CA C 13 55.4 0.25 . 1 . . . . . . . . 5859 1 61 . 1 1 8 8 GLU CB C 13 29.8 0.25 . 1 . . . . . . . . 5859 1 62 . 1 1 8 8 GLU CG C 13 34.9 0.25 . 1 . . . . . . . . 5859 1 63 . 1 1 8 8 GLU H H 1 8.41 0.025 . 1 . . . . . . . . 5859 1 64 . 1 1 8 8 GLU HA H 1 4.48 0.025 . 1 . . . . . . . . 5859 1 65 . 1 1 8 8 GLU HB2 H 1 1.76 0.025 . 1 . . . . . . . . 5859 1 66 . 1 1 8 8 GLU HB3 H 1 1.76 0.025 . 1 . . . . . . . . 5859 1 67 . 1 1 8 8 GLU HG2 H 1 1.90 0.025 . 2 . . . . . . . . 5859 1 68 . 1 1 8 8 GLU HG3 H 1 2.01 0.025 . 2 . . . . . . . . 5859 1 69 . 1 1 8 8 GLU N N 15 117.9 0.25 . 1 . . . . . . . . 5859 1 70 . 1 1 9 9 TYR CA C 13 57.5 0.25 . 1 . . . . . . . . 5859 1 71 . 1 1 9 9 TYR CB C 13 40.6 0.25 . 1 . . . . . . . . 5859 1 72 . 1 1 9 9 TYR CD1 C 13 132.9 0.25 . 1 . . . . . . . . 5859 1 73 . 1 1 9 9 TYR CD2 C 13 132.9 0.25 . 1 . . . . . . . . 5859 1 74 . 1 1 9 9 TYR CE1 C 13 118.0 0.25 . 1 . . . . . . . . 5859 1 75 . 1 1 9 9 TYR CE2 C 13 118.0 0.25 . 1 . . . . . . . . 5859 1 76 . 1 1 9 9 TYR H H 1 7.40 0.025 . 1 . . . . . . . . 5859 1 77 . 1 1 9 9 TYR HA H 1 4.65 0.025 . 1 . . . . . . . . 5859 1 78 . 1 1 9 9 TYR HB2 H 1 2.73 0.025 . 2 . . . . . . . . 5859 1 79 . 1 1 9 9 TYR HB3 H 1 2.95 0.025 . 2 . . . . . . . . 5859 1 80 . 1 1 9 9 TYR HD1 H 1 7.02 0.025 . 1 . . . . . . . . 5859 1 81 . 1 1 9 9 TYR HD2 H 1 7.02 0.025 . 1 . . . . . . . . 5859 1 82 . 1 1 9 9 TYR HE1 H 1 6.78 0.025 . 1 . . . . . . . . 5859 1 83 . 1 1 9 9 TYR HE2 H 1 6.78 0.025 . 1 . . . . . . . . 5859 1 84 . 1 1 9 9 TYR N N 15 116.6 0.25 . 1 . . . . . . . . 5859 1 85 . 1 1 10 10 PHE CA C 13 57.2 0.25 . 1 . . . . . . . . 5859 1 86 . 1 1 10 10 PHE CB C 13 41.6 0.25 . 1 . . . . . . . . 5859 1 87 . 1 1 10 10 PHE CD1 C 13 131.6 0.25 . 1 . . . . . . . . 5859 1 88 . 1 1 10 10 PHE CD2 C 13 131.6 0.25 . 1 . . . . . . . . 5859 1 89 . 1 1 10 10 PHE CE1 C 13 129.0 0.25 . 1 . . . . . . . . 5859 1 90 . 1 1 10 10 PHE CE2 C 13 129.0 0.25 . 1 . . . . . . . . 5859 1 91 . 1 1 10 10 PHE CZ C 13 131.1 0.25 . 1 . . . . . . . . 5859 1 92 . 1 1 10 10 PHE H H 1 8.39 0.025 . 1 . . . . . . . . 5859 1 93 . 1 1 10 10 PHE HA H 1 4.95 0.025 . 1 . . . . . . . . 5859 1 94 . 1 1 10 10 PHE HB2 H 1 2.84 0.025 . 2 . . . . . . . . 5859 1 95 . 1 1 10 10 PHE HB3 H 1 3.03 0.025 . 2 . . . . . . . . 5859 1 96 . 1 1 10 10 PHE HD1 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 97 . 1 1 10 10 PHE HD2 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 98 . 1 1 10 10 PHE HE1 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 99 . 1 1 10 10 PHE HE2 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 100 . 1 1 10 10 PHE HZ H 1 7.25 0.025 . 2 . . . . . . . . 5859 1 101 . 1 1 10 10 PHE N N 15 120.7 0.25 . 1 . . . . . . . . 5859 1 102 . 1 1 11 11 VAL CA C 13 61.4 0.25 . 1 . . . . . . . . 5859 1 103 . 1 1 11 11 VAL CB C 13 33.9 0.25 . 1 . . . . . . . . 5859 1 104 . 1 1 11 11 VAL CG1 C 13 20.1 0.25 . 1 . . . . . . . . 5859 1 105 . 1 1 11 11 VAL CG2 C 13 21.2 0.25 . 1 . . . . . . . . 5859 1 106 . 1 1 11 11 VAL H H 1 8.35 0.025 . 1 . . . . . . . . 5859 1 107 . 1 1 11 11 VAL HA H 1 4.37 0.025 . 1 . . . . . . . . 5859 1 108 . 1 1 11 11 VAL HB H 1 2.21 0.025 . 1 . . . . . . . . 5859 1 109 . 1 1 11 11 VAL HG11 H 1 1.00 0.025 . 2 . . . . . . . . 5859 1 110 . 1 1 11 11 VAL HG12 H 1 1.00 0.025 . 2 . . . . . . . . 5859 1 111 . 1 1 11 11 VAL HG13 H 1 1.00 0.025 . 2 . . . . . . . . 5859 1 112 . 1 1 11 11 VAL HG21 H 1 1.02 0.025 . 2 . . . . . . . . 5859 1 113 . 1 1 11 11 VAL HG22 H 1 1.02 0.025 . 2 . . . . . . . . 5859 1 114 . 1 1 11 11 VAL HG23 H 1 1.02 0.025 . 2 . . . . . . . . 5859 1 115 . 1 1 11 11 VAL N N 15 115.9 0.25 . 1 . . . . . . . . 5859 1 116 . 1 1 12 12 GLY CA C 13 45.3 0.25 . 1 . . . . . . . . 5859 1 117 . 1 1 12 12 GLY H H 1 8.25 0.025 . 1 . . . . . . . . 5859 1 118 . 1 1 12 12 GLY HA2 H 1 3.84 0.025 . 2 . . . . . . . . 5859 1 119 . 1 1 12 12 GLY HA3 H 1 4.07 0.025 . 2 . . . . . . . . 5859 1 120 . 1 1 12 12 GLY N N 15 108.6 0.25 . 1 . . . . . . . . 5859 1 121 . 1 1 13 13 ILE CA C 13 61.3 0.25 . 1 . . . . . . . . 5859 1 122 . 1 1 13 13 ILE CB C 13 38.1 0.25 . 1 . . . . . . . . 5859 1 123 . 1 1 13 13 ILE CG1 C 13 27.4 0.25 . 1 . . . . . . . . 5859 1 124 . 1 1 13 13 ILE CG2 C 13 17.4 0.25 . 1 . . . . . . . . 5859 1 125 . 1 1 13 13 ILE CD1 C 13 12.7 0.25 . 1 . . . . . . . . 5859 1 126 . 1 1 13 13 ILE H H 1 8.40 0.025 . 1 . . . . . . . . 5859 1 127 . 1 1 13 13 ILE HA H 1 4.25 0.025 . 1 . . . . . . . . 5859 1 128 . 1 1 13 13 ILE HB H 1 2.01 0.025 . 1 . . . . . . . . 5859 1 129 . 1 1 13 13 ILE HG21 H 1 1.01 0.025 . 1 . . . . . . . . 5859 1 130 . 1 1 13 13 ILE HG22 H 1 1.01 0.025 . 1 . . . . . . . . 5859 1 131 . 1 1 13 13 ILE HG23 H 1 1.01 0.025 . 1 . . . . . . . . 5859 1 132 . 1 1 13 13 ILE HG12 H 1 1.28 0.025 . 1 . . . . . . . . 5859 1 133 . 1 1 13 13 ILE HG13 H 1 1.62 0.025 . 1 . . . . . . . . 5859 1 134 . 1 1 13 13 ILE HD11 H 1 0.97 0.025 . 1 . . . . . . . . 5859 1 135 . 1 1 13 13 ILE HD12 H 1 0.97 0.025 . 1 . . . . . . . . 5859 1 136 . 1 1 13 13 ILE HD13 H 1 0.97 0.025 . 1 . . . . . . . . 5859 1 137 . 1 1 13 13 ILE N N 15 119.4 0.25 . 1 . . . . . . . . 5859 1 138 . 1 1 14 14 GLY CA C 13 45.8 0.25 . 1 . . . . . . . . 5859 1 139 . 1 1 14 14 GLY H H 1 8.52 0.025 . 1 . . . . . . . . 5859 1 140 . 1 1 14 14 GLY HA2 H 1 3.72 0.025 . 2 . . . . . . . . 5859 1 141 . 1 1 14 14 GLY HA3 H 1 4.15 0.025 . 2 . . . . . . . . 5859 1 142 . 1 1 14 14 GLY N N 15 109.4 0.25 . 1 . . . . . . . . 5859 1 143 . 1 1 15 15 THR CA C 13 59.9 0.25 . 1 . . . . . . . . 5859 1 144 . 1 1 15 15 THR CB C 13 70.1 0.25 . 1 . . . . . . . . 5859 1 145 . 1 1 15 15 THR CG2 C 13 21.3 0.25 . 1 . . . . . . . . 5859 1 146 . 1 1 15 15 THR H H 1 8.00 0.025 . 1 . . . . . . . . 5859 1 147 . 1 1 15 15 THR HA H 1 4.82 0.025 . 1 . . . . . . . . 5859 1 148 . 1 1 15 15 THR HB H 1 4.19 0.025 . 1 . . . . . . . . 5859 1 149 . 1 1 15 15 THR HG21 H 1 1.29 0.025 . 1 . . . . . . . . 5859 1 150 . 1 1 15 15 THR HG22 H 1 1.29 0.025 . 1 . . . . . . . . 5859 1 151 . 1 1 15 15 THR HG23 H 1 1.29 0.025 . 1 . . . . . . . . 5859 1 152 . 1 1 15 15 THR N N 15 114.6 0.25 . 1 . . . . . . . . 5859 1 153 . 1 1 16 16 PRO CA C 13 62.9 0.25 . 1 . . . . . . . . 5859 1 154 . 1 1 16 16 PRO CB C 13 32.3 0.25 . 1 . . . . . . . . 5859 1 155 . 1 1 16 16 PRO CG C 13 27.4 0.25 . 1 . . . . . . . . 5859 1 156 . 1 1 16 16 PRO CD C 13 50.7 0.25 . 1 . . . . . . . . 5859 1 157 . 1 1 16 16 PRO HA H 1 4.58 0.025 . 1 . . . . . . . . 5859 1 158 . 1 1 16 16 PRO HB2 H 1 1.80 0.025 . 2 . . . . . . . . 5859 1 159 . 1 1 16 16 PRO HB3 H 1 1.91 0.025 . 2 . . . . . . . . 5859 1 160 . 1 1 16 16 PRO HG2 H 1 2.05 0.025 . 2 . . . . . . . . 5859 1 161 . 1 1 16 16 PRO HG3 H 1 2.24 0.025 . 2 . . . . . . . . 5859 1 162 . 1 1 16 16 PRO HD2 H 1 3.94 0.025 . 2 . . . . . . . . 5859 1 163 . 1 1 16 16 PRO HD3 H 1 4.09 0.025 . 2 . . . . . . . . 5859 1 164 . 1 1 17 17 ILE CA C 13 60.3 0.25 . 1 . . . . . . . . 5859 1 165 . 1 1 17 17 ILE CB C 13 40.2 0.25 . 1 . . . . . . . . 5859 1 166 . 1 1 17 17 ILE CG1 C 13 27.5 0.25 . 1 . . . . . . . . 5859 1 167 . 1 1 17 17 ILE CG2 C 13 17.8 0.25 . 1 . . . . . . . . 5859 1 168 . 1 1 17 17 ILE CD1 C 13 13.4 0.25 . 1 . . . . . . . . 5859 1 169 . 1 1 17 17 ILE H H 1 8.06 0.025 . 1 . . . . . . . . 5859 1 170 . 1 1 17 17 ILE HA H 1 4.51 0.025 . 1 . . . . . . . . 5859 1 171 . 1 1 17 17 ILE HB H 1 1.95 0.025 . 1 . . . . . . . . 5859 1 172 . 1 1 17 17 ILE HG21 H 1 0.93 0.025 . 1 . . . . . . . . 5859 1 173 . 1 1 17 17 ILE HG22 H 1 0.93 0.025 . 1 . . . . . . . . 5859 1 174 . 1 1 17 17 ILE HG23 H 1 0.93 0.025 . 1 . . . . . . . . 5859 1 175 . 1 1 17 17 ILE HG12 H 1 1.50 0.025 . 1 . . . . . . . . 5859 1 176 . 1 1 17 17 ILE HG13 H 1 1.16 0.025 . 1 . . . . . . . . 5859 1 177 . 1 1 17 17 ILE HD11 H 1 1.03 0.025 . 1 . . . . . . . . 5859 1 178 . 1 1 17 17 ILE HD12 H 1 1.03 0.025 . 1 . . . . . . . . 5859 1 179 . 1 1 17 17 ILE HD13 H 1 1.03 0.025 . 1 . . . . . . . . 5859 1 180 . 1 1 17 17 ILE N N 15 114.9 0.25 . 1 . . . . . . . . 5859 1 181 . 1 1 18 18 SER CA C 13 58.3 0.25 . 1 . . . . . . . . 5859 1 182 . 1 1 18 18 SER CB C 13 63.8 0.25 . 1 . . . . . . . . 5859 1 183 . 1 1 18 18 SER H H 1 7.44 0.025 . 1 . . . . . . . . 5859 1 184 . 1 1 18 18 SER HA H 1 4.46 0.025 . 1 . . . . . . . . 5859 1 185 . 1 1 18 18 SER HB2 H 1 3.93 0.025 . 2 . . . . . . . . 5859 1 186 . 1 1 18 18 SER HB3 H 1 4.14 0.025 . 2 . . . . . . . . 5859 1 187 . 1 1 18 18 SER N N 15 113.5 0.25 . 1 . . . . . . . . 5859 1 188 . 1 1 19 19 PHE CA C 13 58.6 0.25 . 1 . . . . . . . . 5859 1 189 . 1 1 19 19 PHE CB C 13 44.7 0.25 . 1 . . . . . . . . 5859 1 190 . 1 1 19 19 PHE CD1 C 13 132.1 0.25 . 1 . . . . . . . . 5859 1 191 . 1 1 19 19 PHE CD2 C 13 132.1 0.25 . 1 . . . . . . . . 5859 1 192 . 1 1 19 19 PHE CE1 C 13 130.5 0.25 . 1 . . . . . . . . 5859 1 193 . 1 1 19 19 PHE CE2 C 13 130.5 0.25 . 1 . . . . . . . . 5859 1 194 . 1 1 19 19 PHE CZ C 13 129.3 0.25 . 2 . . . . . . . . 5859 1 195 . 1 1 19 19 PHE H H 1 8.92 0.025 . 1 . . . . . . . . 5859 1 196 . 1 1 19 19 PHE HA H 1 5.49 0.025 . 1 . . . . . . . . 5859 1 197 . 1 1 19 19 PHE HB2 H 1 2.64 0.025 . 2 . . . . . . . . 5859 1 198 . 1 1 19 19 PHE HB3 H 1 2.67 0.025 . 2 . . . . . . . . 5859 1 199 . 1 1 19 19 PHE HD1 H 1 6.95 0.025 . 1 . . . . . . . . 5859 1 200 . 1 1 19 19 PHE HD2 H 1 6.95 0.025 . 1 . . . . . . . . 5859 1 201 . 1 1 19 19 PHE HE1 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 202 . 1 1 19 19 PHE HE2 H 1 7.15 0.025 . 1 . . . . . . . . 5859 1 203 . 1 1 19 19 PHE HZ H 1 7.21 0.025 . 2 . . . . . . . . 5859 1 204 . 1 1 19 19 PHE N N 15 118.9 0.25 . 1 . . . . . . . . 5859 1 205 . 1 1 20 20 TYR CA C 13 57.5 0.25 . 1 . . . . . . . . 5859 1 206 . 1 1 20 20 TYR CB C 13 40.9 0.25 . 1 . . . . . . . . 5859 1 207 . 1 1 20 20 TYR CD1 C 13 133.2 0.25 . 1 . . . . . . . . 5859 1 208 . 1 1 20 20 TYR CD2 C 13 133.2 0.25 . 1 . . . . . . . . 5859 1 209 . 1 1 20 20 TYR CE1 C 13 117.6 0.25 . 1 . . . . . . . . 5859 1 210 . 1 1 20 20 TYR CE2 C 13 117.6 0.25 . 1 . . . . . . . . 5859 1 211 . 1 1 20 20 TYR H H 1 9.58 0.025 . 1 . . . . . . . . 5859 1 212 . 1 1 20 20 TYR HA H 1 4.95 0.025 . 1 . . . . . . . . 5859 1 213 . 1 1 20 20 TYR HB2 H 1 3.07 0.025 . 1 . . . . . . . . 5859 1 214 . 1 1 20 20 TYR HB3 H 1 3.07 0.025 . 1 . . . . . . . . 5859 1 215 . 1 1 20 20 TYR HD1 H 1 7.04 0.025 . 1 . . . . . . . . 5859 1 216 . 1 1 20 20 TYR HD2 H 1 7.04 0.025 . 1 . . . . . . . . 5859 1 217 . 1 1 20 20 TYR HE1 H 1 6.67 0.025 . 1 . . . . . . . . 5859 1 218 . 1 1 20 20 TYR HE2 H 1 6.67 0.025 . 1 . . . . . . . . 5859 1 219 . 1 1 20 20 TYR N N 15 117.4 0.25 . 1 . . . . . . . . 5859 1 220 . 1 1 21 21 GLY CA C 13 44.4 0.25 . 1 . . . . . . . . 5859 1 221 . 1 1 21 21 GLY H H 1 8.66 0.025 . 1 . . . . . . . . 5859 1 222 . 1 1 21 21 GLY HA2 H 1 3.95 0.025 . 1 . . . . . . . . 5859 1 223 . 1 1 21 21 GLY HA3 H 1 3.95 0.025 . 1 . . . . . . . . 5859 1 224 . 1 1 21 21 GLY N N 15 109.2 0.25 . 1 . . . . . . . . 5859 1 stop_ save_ ######################## # Coupling constants # ######################## save_MCCJ25_JNH_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode MCCJ25_JNH_1 _Coupling_constant_list.Entry_ID 5859 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5859 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 ALA H . . . . 1 1 3 3 ALA HA . . . 8.1837 . . 1.0 . . . . . . . . . . . 5859 1 2 3JHNHA . 1 1 5 5 HIS H . . . . 1 1 5 5 HIS HA . . . 10.0325 . . 1.0 . . . . . . . . . . . 5859 1 3 3JHNHA . 1 1 6 6 VAL H . . . . 1 1 6 6 VAL HA . . . 9.0839 . . 1.0 . . . . . . . . . . . 5859 1 4 3JHNHA . 1 1 8 8 GLU H . . . . 1 1 8 8 GLU HA . . . 8.6937 . . 1.0 . . . . . . . . . . . 5859 1 5 3JHNHA . 1 1 9 9 TYR H . . . . 1 1 9 9 TYR HA . . . 8.0515 . . 1.0 . . . . . . . . . . . 5859 1 6 3JHNHA . 1 1 10 10 PHE H . . . . 1 1 10 10 PHE HA . . . 8.5932 . . 1.0 . . . . . . . . . . . 5859 1 7 3JHNHA . 1 1 11 11 VAL H . . . . 1 1 11 11 VAL HA . . . 7.8373 . . 1.0 . . . . . . . . . . . 5859 1 8 3JHNHA . 1 1 13 13 ILE H . . . . 1 1 13 13 ILE HA . . . 7.7360 . . 1.0 . . . . . . . . . . . 5859 1 9 3JHNHA . 1 1 15 15 THR H . . . . 1 1 15 15 THR HA . . . 7.9909 . . 1.0 . . . . . . . . . . . 5859 1 10 3JHNHA . 1 1 17 17 ILE H . . . . 1 1 17 17 ILE HA . . . 9.0353 . . 1.0 . . . . . . . . . . . 5859 1 11 3JHNHA . 1 1 18 18 SER H . . . . 1 1 18 18 SER HA . . . 6.7196 . . 1.0 . . . . . . . . . . . 5859 1 12 3JHNHA . 1 1 19 19 PHE H . . . . 1 1 19 19 PHE HA . . . 10.0942 . . 1.0 . . . . . . . . . . . 5859 1 13 3JHNHA . 1 1 20 20 TYR H . . . . 1 1 20 20 TYR HA . . . 7.8812 . . 1.0 . . . . . . . . . . . 5859 1 stop_ save_