data_5691 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5691 _Entry.Title ; Solution Structure of the 30S ribosomal protein S28E from Pyrococcus horikoshii. Northeast Structural Genomics Consortium target JR19 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2003-02-12 _Entry.Accession_date 2003-02-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 James Aramini . M. . 5691 2 John Cort . R. . 5691 3 Y. Huang . J. . 5691 4 Rong Xiao . . . 5691 5 Thomas Acton . B. . 5691 6 Chi Ho . K. . 5691 7 Liang-yu Shih . . . 5691 8 Micheal Kennedy . A. . 5691 9 Gaetano Montelione . T. . 5691 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5691 coupling_constants 1 5691 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 543 5691 '13C chemical shifts' 333 5691 '15N chemical shifts' 76 5691 'coupling constants' 45 5691 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 . . 2009-07-13 2003-02-12 update BMRB 'added time domain data' 5691 1 . . 2003-02-25 2003-02-12 original author 'original release' 5691 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5691 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14627742 _Citation.Full_citation . _Citation.Title ; Solution NMR structure of the 30S ribosomal protein S28E from Pyrococcus horikoshii. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 12 _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 2823 _Citation.Page_last 2830 _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 James Aramini . M. . 5691 1 2 Y. Huang . J. . 5691 1 3 John Cort . R. . 5691 1 4 S. Goldsmith-Fischman . . . 5691 1 5 Rong Xiao . . . 5691 1 6 Liang-yu Shih . . . 5691 1 7 Chi Ho . K. . 5691 1 8 J. Liu . . . 5691 1 9 B. Rost . . . 5691 1 10 B. Honig . . . 5691 1 11 M. Kennedy . A. . 5691 1 12 Thomas Acton . B. . 5691 1 13 Gaetano Montelione . T. . 5691 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'structural genomics' 5691 1 'Northeast Structural Genomics Consortium' 5691 1 JR19 5691 1 'ribosomal protein' 5691 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 5691 _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. . . 5691 2 2 M. Sawada M. . . 5691 2 3 H. Horikawa H. . . 5691 2 4 Y. Haikawa Y. . . 5691 2 5 Y. Hino Y. . . 5691 2 6 S. Yamamoto S. . . 5691 2 7 M. Sekine M. . . 5691 2 8 S. Baba S. . . 5691 2 9 H. Kosugi H. . . 5691 2 10 A. Hosoyama A. . . 5691 2 11 Y. Nagai Y. . . 5691 2 12 M. Sakai M. . . 5691 2 13 K. Ogura K. . . 5691 2 14 R. Otsuka R. . . 5691 2 15 H. Nakazawa H. . . 5691 2 16 M. Takamiya M. . . 5691 2 17 Y. Ohfuku Y. . . 5691 2 18 T. Funahashi T. . . 5691 2 19 T. Tanaka T. . . 5691 2 20 Y. Kudoh Y. . . 5691 2 21 J. Yamazaki J. . . 5691 2 22 N. Kushida N. . . 5691 2 23 A. Oguchi A. . . 5691 2 24 K. Aoki K. . . 5691 2 25 H. Kikuchi H. . . 5691 2 stop_ save_ save_ref-2 _Citation.Sf_category citations _Citation.Sf_framecode ref-2 _Citation.Entry_ID 5691 _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. . . 5691 3 2 S. Grzesiek S. . . 5691 3 3 'G. W.' Vuister G. W. . 5691 3 4 G. Zhu G. . . 5691 3 5 J. Pfeifer J. . . 5691 3 6 A. Bax A. . . 5691 3 stop_ save_ save_ref-3 _Citation.Sf_category citations _Citation.Sf_framecode ref-3 _Citation.Entry_ID 5691 _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 5691 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9217263 _Citation.Full_citation ; Zimmerman D.E., Kulikowski C.A., Huang Y., Feng W., Tashiro M., Shimotakahara S., Chien C., Powers R., Montelione G.T. J. Mol. Biol. (1997) 269, 592-610 ; _Citation.Title 'Automated analysis of protein NMR assignments using methods from artificial intelligence.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 269 _Citation.Journal_issue 4 _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 592 _Citation.Page_last 610 _Citation.Year 1997 _Citation.Details ; An expert system for determining resonance assignments from NMR spectra of proteins is described. Given the amino acid sequence, a two-dimensional 15N-1H heteronuclear correlation spectrum and seven to eight three-dimensional triple-resonance NMR spectra for seven proteins, AUTOASSIGN obtained an average of 98% of sequence-specific spin-system assignments with an error rate of less than 0.5%. Execution times on a Sparc 10 workstation varied from 16 seconds for smaller proteins with simple spectra to one to nine minutes for medium size proteins exhibiting numerous extra spin systems attributed to conformational isomerization. AUTOASSIGN combines symbolic constraint satisfaction methods with a domain-specific knowledge base to exploit the logical structure of the sequential assignment problem, the specific features of the various NMR experiments, and the expected chemical shift frequencies of different amino acids. The current implementation specializes in the analysis of data derived from the most sensitive of the currently available triple-resonance experiments. Potential extensions of the system for analysis of additional types of protein NMR data are also discussed. ; 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 'D. E.' Zimmerman D. E. . 5691 5 2 'C. A.' Kulikowski C. A. . 5691 5 3 Y. Huang Y. . . 5691 5 4 W. Feng W. . . 5691 5 5 M. Tashiro M. . . 5691 5 6 S. Shimotakahara S. . . 5691 5 7 C. Chien C. . . 5691 5 8 R. Powers R. . . 5691 5 9 'G. T.' Montelione G. T. . 5691 5 stop_ save_ save_ref-5 _Citation.Sf_category citations _Citation.Sf_framecode ref-5 _Citation.Entry_ID 5691 _Citation.ID 6 _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-6 _Citation.Sf_category citations _Citation.Sf_framecode ref-6 _Citation.Entry_ID 5691 _Citation.ID 7 _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-7 _Citation.Sf_category citations _Citation.Sf_framecode ref-7 _Citation.Entry_ID 5691 _Citation.ID 8 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10212987 _Citation.Full_citation ; Cornilescu, G., Delaglio, F., Bax, A. (1999) J. Biomol. NMR 13, 289-302. ; _Citation.Title 'Protein backbone angle restraints from searching a database for chemical shift and sequence homology.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 13 _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 289 _Citation.Page_last 302 _Citation.Year 1999 _Citation.Details ; Chemical shifts of backbone atoms in proteins are exquisitely sensitive to local conformation, and homologous proteins show quite similar patterns of secondary chemical shifts. The inverse of this relation is used to search a database for triplets of adjacent residues with secondary chemical shifts and sequence similarity which provide the best match to the query triplet of interest. The database contains 13C alpha, 13C beta, 13C', 1H alpha and 15N chemical shifts for 20 proteins for which a high resolution X-ray structure is available. The computer program TALOS was developed to search this database for strings of residues with chemical shift and residue type homology. The relative importance of the weighting factors attached to the secondary chemical shifts of the five types of resonances relative to that of sequence similarity was optimized empirically. TALOS yields the 10 triplets which have the closest similarity in secondary chemical shift and amino acid sequence to those of the query sequence. If the central residues in these 10 triplets exhibit similar phi and psi backbone angles, their averages can reliably be used as angular restraints for the protein whose structure is being studied. Tests carried out for proteins of known structure indicate that the root-mean-square difference (rmsd) between the output of TALOS and the X-ray derived backbone angles is about 15 degrees. Approximately 3% of the predictions made by TALOS are found to be in error. ; 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 G. Cornilescu G. . . 5691 8 2 F. Delaglio F. . . 5691 8 3 A. Bax A. . . 5691 8 stop_ save_ save_ref-8 _Citation.Sf_category citations _Citation.Sf_framecode ref-8 _Citation.Entry_ID 5691 _Citation.ID 9 _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. . . 5691 9 2 C. Mumenthaler C. . . 5691 9 3 K. Wuthrich K. . . 5691 9 stop_ save_ save_ref-9 _Citation.Sf_category citations _Citation.Sf_framecode ref-9 _Citation.Entry_ID 5691 _Citation.ID 10 _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_ ############################################# # Molecular system (assembly) description # ############################################# save_RS28_PYRHO _Assembly.Sf_category assembly _Assembly.Sf_framecode RS28_PYRHO _Assembly.Entry_ID 5691 _Assembly.ID 1 _Assembly.Name '30S ribosomal protein S28E' _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 5691 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 'RS28_PYRHO, JR19' 1 $JR19 . . . native . . . . . 5691 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 yes PDB 1NY4 . . . . . . 5691 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID '30S ribosomal protein S28E' system 5691 1 RS28_PYRHO abbreviation 5691 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ribosomal protein' 5691 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_JR19 _Entity.Sf_category entity _Entity.Sf_framecode JR19 _Entity.Entry_ID 5691 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RS28_PYRHO _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 ; MAEDEGYPAEVIEIIGRTGT TGDVTQVKVRILEGRDKGRV IRRNVRGPVRVGDILILRET EREAREIKSRRAAALEHHHH HH ; _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 82 _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 9365 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'MW = 8086 without the C-tag' _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P61030 . '30S ribosomal protein S28e' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1 . . SWISS-PROT Q8U159 . '30S ribosomal protein S28e' . . . . . 86.59 71 98.59 100.00 2.24e-30 . . . . 5691 1 . . REF NP_579097 . '30S ribosomal protein S28e [Pyrococcus furiosus DSM 3638]' . . . . . 86.59 71 98.59 100.00 2.24e-30 . . . . 5691 1 . . SWISS-PROT P61029 . '30S ribosomal protein S28e' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1 . . REF NP_126358 . '30S ribosomal protein S28e [Pyrococcus abyssi GE5]' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1 . . REF NP_143359 . '30S ribosomal protein S28e [Pyrococcus horikoshii OT3]' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1 . . EMBL CAB49589 . 'rps28E SSU ribosomal protein S28E [Pyrococcus abyssi GE5]' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1 . . GenBank AAL81492 . 'SSU ribosomal protein S28E; (rps28E) [Pyrococcus furiosus DSM 3638]' . . . . . 86.59 71 98.59 100.00 2.24e-30 . . . . 5691 1 . . PDB 1NY4 . 'Solution Structure Of The 30s Ribosomal Protein S28e From Pyrococcus Horikoshii. Northeast Structural Genomics Consortium Target Jr19' . . . . . 100.00 82 100.00 100.00 1.95e-37 . . . . 5691 1 . . DBJ BAA30603 . '71aa long hypothetical 50S ribosomal protein S28 [Pyrococcus horikoshii OT3]' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID RS28_PYRHO common 5691 1 JR19 abbreviation 5691 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 . MET . 5691 1 2 . ALA . 5691 1 3 . GLU . 5691 1 4 . ASP . 5691 1 5 . GLU . 5691 1 6 . GLY . 5691 1 7 . TYR . 5691 1 8 . PRO . 5691 1 9 . ALA . 5691 1 10 . GLU . 5691 1 11 . VAL . 5691 1 12 . ILE . 5691 1 13 . GLU . 5691 1 14 . ILE . 5691 1 15 . ILE . 5691 1 16 . GLY . 5691 1 17 . ARG . 5691 1 18 . THR . 5691 1 19 . GLY . 5691 1 20 . THR . 5691 1 21 . THR . 5691 1 22 . GLY . 5691 1 23 . ASP . 5691 1 24 . VAL . 5691 1 25 . THR . 5691 1 26 . GLN . 5691 1 27 . VAL . 5691 1 28 . LYS . 5691 1 29 . VAL . 5691 1 30 . ARG . 5691 1 31 . ILE . 5691 1 32 . LEU . 5691 1 33 . GLU . 5691 1 34 . GLY . 5691 1 35 . ARG . 5691 1 36 . ASP . 5691 1 37 . LYS . 5691 1 38 . GLY . 5691 1 39 . ARG . 5691 1 40 . VAL . 5691 1 41 . ILE . 5691 1 42 . ARG . 5691 1 43 . ARG . 5691 1 44 . ASN . 5691 1 45 . VAL . 5691 1 46 . ARG . 5691 1 47 . GLY . 5691 1 48 . PRO . 5691 1 49 . VAL . 5691 1 50 . ARG . 5691 1 51 . VAL . 5691 1 52 . GLY . 5691 1 53 . ASP . 5691 1 54 . ILE . 5691 1 55 . LEU . 5691 1 56 . ILE . 5691 1 57 . LEU . 5691 1 58 . ARG . 5691 1 59 . GLU . 5691 1 60 . THR . 5691 1 61 . GLU . 5691 1 62 . ARG . 5691 1 63 . GLU . 5691 1 64 . ALA . 5691 1 65 . ARG . 5691 1 66 . GLU . 5691 1 67 . ILE . 5691 1 68 . LYS . 5691 1 69 . SER . 5691 1 70 . ARG . 5691 1 71 . ARG . 5691 1 72 . ALA . 5691 1 73 . ALA . 5691 1 74 . ALA . 5691 1 75 . LEU . 5691 1 76 . GLU . 5691 1 77 . HIS . 5691 1 78 . HIS . 5691 1 79 . HIS . 5691 1 80 . HIS . 5691 1 81 . HIS . 5691 1 82 . HIS . 5691 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 5691 1 . ALA 2 2 5691 1 . GLU 3 3 5691 1 . ASP 4 4 5691 1 . GLU 5 5 5691 1 . GLY 6 6 5691 1 . TYR 7 7 5691 1 . PRO 8 8 5691 1 . ALA 9 9 5691 1 . GLU 10 10 5691 1 . VAL 11 11 5691 1 . ILE 12 12 5691 1 . GLU 13 13 5691 1 . ILE 14 14 5691 1 . ILE 15 15 5691 1 . GLY 16 16 5691 1 . ARG 17 17 5691 1 . THR 18 18 5691 1 . GLY 19 19 5691 1 . THR 20 20 5691 1 . THR 21 21 5691 1 . GLY 22 22 5691 1 . ASP 23 23 5691 1 . VAL 24 24 5691 1 . THR 25 25 5691 1 . GLN 26 26 5691 1 . VAL 27 27 5691 1 . LYS 28 28 5691 1 . VAL 29 29 5691 1 . ARG 30 30 5691 1 . ILE 31 31 5691 1 . LEU 32 32 5691 1 . GLU 33 33 5691 1 . GLY 34 34 5691 1 . ARG 35 35 5691 1 . ASP 36 36 5691 1 . LYS 37 37 5691 1 . GLY 38 38 5691 1 . ARG 39 39 5691 1 . VAL 40 40 5691 1 . ILE 41 41 5691 1 . ARG 42 42 5691 1 . ARG 43 43 5691 1 . ASN 44 44 5691 1 . VAL 45 45 5691 1 . ARG 46 46 5691 1 . GLY 47 47 5691 1 . PRO 48 48 5691 1 . VAL 49 49 5691 1 . ARG 50 50 5691 1 . VAL 51 51 5691 1 . GLY 52 52 5691 1 . ASP 53 53 5691 1 . ILE 54 54 5691 1 . LEU 55 55 5691 1 . ILE 56 56 5691 1 . LEU 57 57 5691 1 . ARG 58 58 5691 1 . GLU 59 59 5691 1 . THR 60 60 5691 1 . GLU 61 61 5691 1 . ARG 62 62 5691 1 . GLU 63 63 5691 1 . ALA 64 64 5691 1 . ARG 65 65 5691 1 . GLU 66 66 5691 1 . ILE 67 67 5691 1 . LYS 68 68 5691 1 . SER 69 69 5691 1 . ARG 70 70 5691 1 . ARG 71 71 5691 1 . ALA 72 72 5691 1 . ALA 73 73 5691 1 . ALA 74 74 5691 1 . LEU 75 75 5691 1 . GLU 76 76 5691 1 . HIS 77 77 5691 1 . HIS 78 78 5691 1 . HIS 79 79 5691 1 . HIS 80 80 5691 1 . HIS 81 81 5691 1 . HIS 82 82 5691 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 5691 _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 $JR19 . 53953 organism . 'Pyrococcus horikoshii' 'P. horikoshii' . . Archaea . Pyrococcus horikoshii . . . . . . . . . . . . . . . . RPS28E . . . . 5691 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 5691 _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 $JR19 . 'recombinant technology' 'Esherichia coli' 'E. coli' . . Esherichia coli BL21pMgk . . . . . . . . . . . . plasmid . . pET21 . . . . . . 5691 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5691 _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 RS28_PYRHO '[U-100% 13C; U-100% 15N]' . . 1 $JR19 . . 1.0 . . mM . . . . 5691 1 2 MES . . . . . . . 20 . . mM . . . . 5691 1 3 NaCl . . . . . . . 100 . . mM . . . . 5691 1 4 CaCl2 . . . . . . . 5 . . mM . . . . 5691 1 5 DTT . . . . . . . 10 . . mM . . . . 5691 1 6 NaN3 . . . . . . . 0.02 . . % . . . . 5691 1 7 D2O . . . . . . . 5 . . % . . . . 5691 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5691 _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 RS28_PYRHO '[U-100% 13C; U-100% 15N]' . . 1 $JR19 . . 1.0 . . mM . . . . 5691 2 2 MES . . . . . . . 20 . . mM . . . . 5691 2 3 NaCl . . . . . . . 100 . . mM . . . . 5691 2 4 CaCl2 . . . . . . . 5 . . mM . . . . 5691 2 5 DTT . . . . . . . 10 . . mM . . . . 5691 2 6 NaN3 . . . . . . . 0.02 . . % . . . . 5691 2 7 D2O . . . . . . . 100 . . % . . . . 5691 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5691 _Sample.ID 3 _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 RS28_PYRHO '[U-5% 13C; U-100% 15N]' . . 1 $JR19 . . 1.0 . . mM . . . . 5691 3 2 MES . . . . . . . 20 . . mM . . . . 5691 3 3 NaCl . . . . . . . 100 . . mM . . . . 5691 3 4 CaCl2 . . . . . . . 5 . . mM . . . . 5691 3 5 DTT . . . . . . . 10 . . mM . . . . 5691 3 6 NaN3 . . . . . . . 0.02 . . % . . . . 5691 3 7 D2O . . . . . . . 5 . . % . . . . 5691 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 5691 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 n/a 5691 1 temperature 293 0.5 K 5691 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5691 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID spectrometer 5691 1 acquisition 5691 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5691 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5691 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref-2 5691 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5691 _Software.ID 3 _Software.Name Sparky _Software.Version 3.106 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 5691 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref-3 5691 3 stop_ save_ save_AUTOASSIGN _Software.Sf_category software _Software.Sf_framecode AUTOASSIGN _Software.Entry_ID 5691 _Software.ID 4 _Software.Name AUTOASSIGN _Software.Version 1.9 _Software.Details 'In-house developed software for automating the peak assignment process' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated assignment of backbone 1H, 13C, 15N chemical shifts' 5691 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref-4 5691 4 stop_ save_ save_AUTOSTRUCTURE _Software.Sf_category software _Software.Sf_framecode AUTOSTRUCTURE _Software.Entry_ID 5691 _Software.ID 5 _Software.Name AUTOSTRUCTURE _Software.Version 1.1.2 _Software.Details ; In-house developed software for automating the NOESY assignment and structure determination process. Structure calculations were performed using DYANA. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated NOESY assignment' 5691 5 'structure determination' 5691 5 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 6 $ref-5 5691 5 stop_ save_ save_HYPER _Software.Sf_category software _Software.Sf_framecode HYPER _Software.Entry_ID 5691 _Software.ID 6 _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' 5691 6 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 7 $ref-6 5691 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 5691 _Software.ID 7 _Software.Name TALOS _Software.Version 2.1 _Software.Details ; Determination of torsion angle restraints based on chemical shift data and sequence homology. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5691 7 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 8 $ref-7 5691 7 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5691 _Software.ID 8 _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' 5691 8 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 9 $ref-8 5691 8 stop_ save_ save_PDBStat _Software.Sf_category software _Software.Sf_framecode PDBStat _Software.Entry_ID 5691 _Software.ID 9 _Software.Name PDBStat _Software.Version 3.27 _Software.Details 'In-house software for the analysis and superposition of the PDB structures.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure analysis' 5691 9 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 10 $ref-9 5691 9 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 5691 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5691 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5691 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 5691 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 5691 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5691 _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 INOVA . 800 . . . 5691 1 2 NMR_spectrometer_2 Varian INOVA . 750 . . . 5691 1 3 NMR_spectrometer_3 Varian UNITY . 600 . . . 5691 1 4 NMR_spectrometer_4 Varian INOVA . 600 . . . 5691 1 5 NMR_spectrometer_5 Varian INOVA . 500 . . . 5691 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 5691 _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 '1H,15N-HSQC (regular)' yes 1 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 2 '1H,15N-HSQC (NH2 only)' yes 2 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 3 '1H,15N-HSQC (full SW)' yes 3 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 4 '1H,13C-HSQC (aliph)' yes 4 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 5 '1H,13C-HSQC (arom)' yes 5 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 6 '3D 1H-15N NOESY' yes 6 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 7 '3D 1H-13C NOESY (aliph)' yes 7 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 8 '3D 1H-13C NOESY (arom)' yes 8 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 9 '4D 13C NOESY' yes 9 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 10 HNCO yes 10 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 11 CBCA(CO)NH yes 11 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 12 HNCACB yes 12 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 13 CBCACO(CA)HA yes 13 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 14 HA(CA)NH yes 14 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 15 HA(CACO)NH yes 15 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 16 '(H)CC(CO)NH TOCSY' yes 16 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 17 'H(CCCO)NH TOCSY' yes 17 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 18 'HcCH COSY' yes 18 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 19 'HcCH TOCSY' yes 19 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 20 HNHA yes 20 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 21 '1H,13C-HSQC (high res)' yes 21 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 22 'H/D exchange (6 min)' yes 22 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 23 'H/D exchange (60 min)' yes 23 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1 24 'H/D exchange (8 hrs)' yes 24 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H,15N-HSQC (regular)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.13_JR19_gNhsqc.fid/' . . . . . . . 5691 1 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.13_JR19_gNhsqc.fid/' . . . . . . . 5691 1 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.13_JR19_gNhsqc.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H,15N-HSQC (NH2 only)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.NH2only_JR19_gNhsqc.fid/' . . . . . . . 5691 2 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.NH2only_JR19_gNhsqc.fid/' . . . . . . . 5691 2 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.NH2only_JR19_gNhsqc.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H,15N-HSQC (full SW)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.SW_JR19_gNhsqc.fid/' . . . . . . . 5691 3 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.SW_JR19_gNhsqc.fid/' . . . . . . . 5691 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.SW_JR19_gNhsqc.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H,13C-HSQC (aliph)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aliph_JR19_gChsqc.fid/' . . . . . . . 5691 4 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aliph_JR19_gChsqc.fid/' . . . . . . . 5691 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aliph_JR19_gChsqc.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H,13C-HSQC (arom)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aromatic_JR19_gChsqc.fid/' . . . . . . . 5691 5 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aromatic_JR19_gChsqc.fid/' . . . . . . . 5691 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aromatic_JR19_gChsqc.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-15N 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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_gnoesyNhsqc.fid/' . . . . . . . 5691 6 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_gnoesyNhsqc.fid/' . . . . . . . 5691 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_gnoesyNhsqc.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 1H-13C NOESY (aliph)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.aliph_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 7 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.aliph_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.aliph_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 1H-13C NOESY (arom)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.arom_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 8 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.arom_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.arom_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '4D 13C 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/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_c4Dnoesy_d2o_pfg_500.fid/' . . . . . . . 5691 9 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_c4Dnoesy_d2o_pfg_500.fid/' . . . . . . . 5691 9 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_c4Dnoesy_d2o_pfg_500.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_ghn_co.fid/' . . . . . . . 5691 10 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_ghn_co.fid/' . . . . . . . 5691 10 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_ghn_co.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hbcbcaconnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 11 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hbcbcaconnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 11 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hbcbcaconnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 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 5691 _NMR_spec_expt.ID 12 _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hncacb_3c_pfg_sel_500.fid/' . . . . . . . 5691 12 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hncacb_3c_pfg_sel_500.fid/' . . . . . . . 5691 12 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hncacb_3c_pfg_sel_500.fid/' . . . . . . . 5691 12 stop_ save_ save_NMR_spectrometer_expt_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_13 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name CBCACO(CA)HA _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hbcbcacocaha_3c_pfg1+_500.fid/' . . . . . . . 5691 13 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hbcbcacocaha_3c_pfg1+_500.fid/' . . . . . . . 5691 13 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hbcbcacocaha_3c_pfg1+_500.fid/' . . . . . . . 5691 13 stop_ save_ save_NMR_spectrometer_expt_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_14 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name HA(CA)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacanh_se1.fid/' . . . . . . . 5691 14 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacanh_se1.fid/' . . . . . . . 5691 14 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacanh_se1.fid/' . . . . . . . 5691 14 stop_ save_ save_NMR_spectrometer_expt_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_15 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name HA(CACO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacaconh_se1.fid/' . . . . . . . 5691 15 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacaconh_se1.fid/' . . . . . . . 5691 15 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacaconh_se1.fid/' . . . . . . . 5691 15 stop_ save_ save_NMR_spectrometer_expt_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_16 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name '(H)CC(CO)NH 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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_ccctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 16 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_ccctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 16 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_ccctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 16 stop_ save_ save_NMR_spectrometer_expt_17 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_17 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name 'H(CCCO)NH 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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hcctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 17 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hcctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 17 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hcctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 17 stop_ save_ save_NMR_spectrometer_expt_18 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_18 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 18 _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/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_hcch_cosy.fid/' . . . . . . . 5691 18 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_hcch_cosy.fid/' . . . . . . . 5691 18 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_hcch_cosy.fid/' . . . . . . . 5691 18 stop_ save_ save_NMR_spectrometer_expt_19 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_19 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 19 _NMR_spec_expt.Name 'HcCH 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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hcchtocsy_3c_pfg_500.fid/' . . . . . . . 5691 19 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hcchtocsy_3c_pfg_500.fid/' . . . . . . . 5691 19 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hcchtocsy_3c_pfg_500.fid/' . . . . . . . 5691 19 stop_ save_ save_NMR_spectrometer_expt_20 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_20 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 20 _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.14_JR19_ghnha.fid/' . . . . . . . 5691 20 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.14_JR19_ghnha.fid/' . . . . . . . 5691 20 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.14_JR19_ghnha.fid/' . . . . . . . 5691 20 stop_ save_ save_NMR_spectrometer_expt_21 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_21 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 21 _NMR_spec_expt.Name '1H,13C-HSQC (high res)' _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/bmr5691/timedomain_data/JR19.NC5.LS.II.70-6.5/fid/JMA.III.18.highres_JR19_gChsqc.fid/' . . . . . . . 5691 21 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC5.LS.II.70-6.5/fid/JMA.III.18.highres_JR19_gChsqc.fid/' . . . . . . . 5691 21 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC5.LS.II.70-6.5/fid/JMA.III.18.highres_JR19_gChsqc.fid/' . . . . . . . 5691 21 stop_ save_ save_NMR_spectrometer_expt_22 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_22 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 22 _NMR_spec_expt.Name 'H/D exchange (6 min)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.6min_JR19_gNhsqc.fid/' . . . . . . . 5691 22 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.6min_JR19_gNhsqc.fid/' . . . . . . . 5691 22 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.6min_JR19_gNhsqc.fid/' . . . . . . . 5691 22 stop_ save_ save_NMR_spectrometer_expt_23 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_23 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 23 _NMR_spec_expt.Name 'H/D exchange (60 min)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.60min_JR19_gNhsqc.fid/' . . . . . . . 5691 23 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.60min_JR19_gNhsqc.fid/' . . . . . . . 5691 23 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.60min_JR19_gNhsqc.fid/' . . . . . . . 5691 23 stop_ save_ save_NMR_spectrometer_expt_24 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_24 _NMR_spec_expt.Entry_ID 5691 _NMR_spec_expt.ID 24 _NMR_spec_expt.Name 'H/D exchange (8 hrs)' _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/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.8h_JR19_gNhsqc.fid/' . . . . . . . 5691 24 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.8h_JR19_gNhsqc.fid/' . . . . . . . 5691 24 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.8h_JR19_gNhsqc.fid/' . . . . . . . 5691 24 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 5691 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5691 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5691 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5691 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_JR19_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode JR19_set_1 _Assigned_chem_shift_list.Entry_ID 5691 _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 _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 . 5691 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 ALA HA H 1 4.111 0.02 . 1 . . . . . . . . 5691 1 2 . 1 1 2 2 ALA HB1 H 1 1.548 0.02 . 1 . . . . . . . . 5691 1 3 . 1 1 2 2 ALA HB2 H 1 1.548 0.02 . 1 . . . . . . . . 5691 1 4 . 1 1 2 2 ALA HB3 H 1 1.548 0.02 . 1 . . . . . . . . 5691 1 5 . 1 1 2 2 ALA C C 13 173.865 0.15 . 1 . . . . . . . . 5691 1 6 . 1 1 2 2 ALA CA C 13 51.83 0.15 . 1 . . . . . . . . 5691 1 7 . 1 1 2 2 ALA CB C 13 19.36 0.15 . 1 . . . . . . . . 5691 1 8 . 1 1 3 3 GLU H H 1 8.819 0.02 . 1 . . . . . . . . 5691 1 9 . 1 1 3 3 GLU HA H 1 4.315 0.02 . 1 . . . . . . . . 5691 1 10 . 1 1 3 3 GLU HB2 H 1 2.077 0.02 . 2 . . . . . . . . 5691 1 11 . 1 1 3 3 GLU HB3 H 1 1.95 0.02 . 2 . . . . . . . . 5691 1 12 . 1 1 3 3 GLU HG2 H 1 2.291 0.02 . 2 . . . . . . . . 5691 1 13 . 1 1 3 3 GLU HG3 H 1 2.295 0.02 . 2 . . . . . . . . 5691 1 14 . 1 1 3 3 GLU C C 13 175.966 0.15 . 1 . . . . . . . . 5691 1 15 . 1 1 3 3 GLU CA C 13 56.695 0.15 . 1 . . . . . . . . 5691 1 16 . 1 1 3 3 GLU CB C 13 30.033 0.15 . 1 . . . . . . . . 5691 1 17 . 1 1 3 3 GLU CG C 13 36.069 0.15 . 1 . . . . . . . . 5691 1 18 . 1 1 3 3 GLU N N 15 120.338 0.15 . 1 . . . . . . . . 5691 1 19 . 1 1 4 4 ASP H H 1 8.546 0.02 . 1 . . . . . . . . 5691 1 20 . 1 1 4 4 ASP HA H 1 4.572 0.02 . 1 . . . . . . . . 5691 1 21 . 1 1 4 4 ASP HB2 H 1 2.696 0.02 . 2 . . . . . . . . 5691 1 22 . 1 1 4 4 ASP HB3 H 1 2.623 0.02 . 2 . . . . . . . . 5691 1 23 . 1 1 4 4 ASP C C 13 175.886 0.15 . 1 . . . . . . . . 5691 1 24 . 1 1 4 4 ASP CA C 13 54.293 0.15 . 1 . . . . . . . . 5691 1 25 . 1 1 4 4 ASP CB C 13 41.082 0.15 . 1 . . . . . . . . 5691 1 26 . 1 1 4 4 ASP N N 15 120.989 0.15 . 1 . . . . . . . . 5691 1 27 . 1 1 5 5 GLU H H 1 8.321 0.02 . 1 . . . . . . . . 5691 1 28 . 1 1 5 5 GLU HA H 1 4.224 0.02 . 1 . . . . . . . . 5691 1 29 . 1 1 5 5 GLU HB2 H 1 2.038 0.02 . 2 . . . . . . . . 5691 1 30 . 1 1 5 5 GLU HB3 H 1 1.908 0.02 . 2 . . . . . . . . 5691 1 31 . 1 1 5 5 GLU HG2 H 1 2.244 0.02 . 2 . . . . . . . . 5691 1 32 . 1 1 5 5 GLU HG3 H 1 2.233 0.02 . 2 . . . . . . . . 5691 1 33 . 1 1 5 5 GLU C C 13 176.137 0.15 . 1 . . . . . . . . 5691 1 34 . 1 1 5 5 GLU CA C 13 56.637 0.15 . 1 . . . . . . . . 5691 1 35 . 1 1 5 5 GLU CB C 13 30.55 0.15 . 1 . . . . . . . . 5691 1 36 . 1 1 5 5 GLU CG C 13 36.425 0.15 . 1 . . . . . . . . 5691 1 37 . 1 1 5 5 GLU N N 15 120.963 0.15 . 1 . . . . . . . . 5691 1 38 . 1 1 6 6 GLY H H 1 8.038 0.02 . 1 . . . . . . . . 5691 1 39 . 1 1 6 6 GLY HA2 H 1 3.963 0.02 . 2 . . . . . . . . 5691 1 40 . 1 1 6 6 GLY HA3 H 1 3.732 0.02 . 2 . . . . . . . . 5691 1 41 . 1 1 6 6 GLY C C 13 172.52 0.15 . 1 . . . . . . . . 5691 1 42 . 1 1 6 6 GLY CA C 13 44.631 0.15 . 1 . . . . . . . . 5691 1 43 . 1 1 6 6 GLY N N 15 108.317 0.15 . 1 . . . . . . . . 5691 1 44 . 1 1 7 7 TYR H H 1 8.494 0.02 . 1 . . . . . . . . 5691 1 45 . 1 1 7 7 TYR HA H 1 5.12 0.02 . 1 . . . . . . . . 5691 1 46 . 1 1 7 7 TYR HB2 H 1 3.004 0.02 . 2 . . . . . . . . 5691 1 47 . 1 1 7 7 TYR HB3 H 1 2.73 0.02 . 2 . . . . . . . . 5691 1 48 . 1 1 7 7 TYR HD1 H 1 7.042 0.02 . 1 . . . . . . . . 5691 1 49 . 1 1 7 7 TYR HD2 H 1 7.042 0.02 . 1 . . . . . . . . 5691 1 50 . 1 1 7 7 TYR HE1 H 1 6.786 0.02 . 1 . . . . . . . . 5691 1 51 . 1 1 7 7 TYR HE2 H 1 6.786 0.02 . 1 . . . . . . . . 5691 1 52 . 1 1 7 7 TYR C C 13 172.746 0.15 . 1 . . . . . . . . 5691 1 53 . 1 1 7 7 TYR CA C 13 54.359 0.15 . 1 . . . . . . . . 5691 1 54 . 1 1 7 7 TYR CB C 13 39.669 0.15 . 1 . . . . . . . . 5691 1 55 . 1 1 7 7 TYR CD1 C 13 133.725 0.15 . 1 . . . . . . . . 5691 1 56 . 1 1 7 7 TYR CD2 C 13 133.725 0.15 . 1 . . . . . . . . 5691 1 57 . 1 1 7 7 TYR CE1 C 13 118.289 0.15 . 1 . . . . . . . . 5691 1 58 . 1 1 7 7 TYR CE2 C 13 118.289 0.15 . 1 . . . . . . . . 5691 1 59 . 1 1 7 7 TYR N N 15 118.852 0.15 . 1 . . . . . . . . 5691 1 60 . 1 1 8 8 PRO HA H 1 5.165 0.02 . 1 . . . . . . . . 5691 1 61 . 1 1 8 8 PRO HB2 H 1 2.112 0.02 . 2 . . . . . . . . 5691 1 62 . 1 1 8 8 PRO HB3 H 1 1.878 0.02 . 2 . . . . . . . . 5691 1 63 . 1 1 8 8 PRO HG2 H 1 2.13 0.02 . 2 . . . . . . . . 5691 1 64 . 1 1 8 8 PRO HG3 H 1 2.045 0.02 . 2 . . . . . . . . 5691 1 65 . 1 1 8 8 PRO HD2 H 1 3.895 0.02 . 2 . . . . . . . . 5691 1 66 . 1 1 8 8 PRO HD3 H 1 3.772 0.02 . 2 . . . . . . . . 5691 1 67 . 1 1 8 8 PRO C C 13 176.06 0.15 . 1 . . . . . . . . 5691 1 68 . 1 1 8 8 PRO CA C 13 61.942 0.15 . 1 . . . . . . . . 5691 1 69 . 1 1 8 8 PRO CB C 13 32.482 0.15 . 1 . . . . . . . . 5691 1 70 . 1 1 8 8 PRO CG C 13 27.714 0.15 . 1 . . . . . . . . 5691 1 71 . 1 1 8 8 PRO CD C 13 50.981 0.15 . 1 . . . . . . . . 5691 1 72 . 1 1 9 9 ALA H H 1 9.247 0.02 . 1 . . . . . . . . 5691 1 73 . 1 1 9 9 ALA HA H 1 5.097 0.02 . 1 . . . . . . . . 5691 1 74 . 1 1 9 9 ALA HB1 H 1 1.12 0.02 . 1 . . . . . . . . 5691 1 75 . 1 1 9 9 ALA HB2 H 1 1.12 0.02 . 1 . . . . . . . . 5691 1 76 . 1 1 9 9 ALA HB3 H 1 1.12 0.02 . 1 . . . . . . . . 5691 1 77 . 1 1 9 9 ALA C C 13 174.122 0.15 . 1 . . . . . . . . 5691 1 78 . 1 1 9 9 ALA CA C 13 50.84 0.15 . 1 . . . . . . . . 5691 1 79 . 1 1 9 9 ALA CB C 13 23.276 0.15 . 1 . . . . . . . . 5691 1 80 . 1 1 9 9 ALA N N 15 123.96 0.15 . 1 . . . . . . . . 5691 1 81 . 1 1 10 10 GLU H H 1 8.755 0.02 . 1 . . . . . . . . 5691 1 82 . 1 1 10 10 GLU HA H 1 5.085 0.02 . 1 . . . . . . . . 5691 1 83 . 1 1 10 10 GLU HB2 H 1 1.982 0.02 . 2 . . . . . . . . 5691 1 84 . 1 1 10 10 GLU HB3 H 1 1.941 0.02 . 2 . . . . . . . . 5691 1 85 . 1 1 10 10 GLU HG2 H 1 2.05 0.02 . 2 . . . . . . . . 5691 1 86 . 1 1 10 10 GLU HG3 H 1 1.991 0.02 . 2 . . . . . . . . 5691 1 87 . 1 1 10 10 GLU C C 13 176.689 0.15 . 1 . . . . . . . . 5691 1 88 . 1 1 10 10 GLU CA C 13 53.795 0.15 . 1 . . . . . . . . 5691 1 89 . 1 1 10 10 GLU CB C 13 33.298 0.15 . 1 . . . . . . . . 5691 1 90 . 1 1 10 10 GLU CG C 13 35.59 0.15 . 1 . . . . . . . . 5691 1 91 . 1 1 10 10 GLU N N 15 122.689 0.15 . 1 . . . . . . . . 5691 1 92 . 1 1 11 11 VAL H H 1 9.415 0.02 . 1 . . . . . . . . 5691 1 93 . 1 1 11 11 VAL HA H 1 4.11 0.02 . 1 . . . . . . . . 5691 1 94 . 1 1 11 11 VAL HB H 1 2.389 0.02 . 1 . . . . . . . . 5691 1 95 . 1 1 11 11 VAL HG11 H 1 0.759 0.02 . 1 . . . . . . . . 5691 1 96 . 1 1 11 11 VAL HG12 H 1 0.759 0.02 . 1 . . . . . . . . 5691 1 97 . 1 1 11 11 VAL HG13 H 1 0.759 0.02 . 1 . . . . . . . . 5691 1 98 . 1 1 11 11 VAL HG21 H 1 0.914 0.02 . 1 . . . . . . . . 5691 1 99 . 1 1 11 11 VAL HG22 H 1 0.914 0.02 . 1 . . . . . . . . 5691 1 100 . 1 1 11 11 VAL HG23 H 1 0.914 0.02 . 1 . . . . . . . . 5691 1 101 . 1 1 11 11 VAL C C 13 177.094 0.15 . 1 . . . . . . . . 5691 1 102 . 1 1 11 11 VAL CA C 13 63.951 0.15 . 1 . . . . . . . . 5691 1 103 . 1 1 11 11 VAL CB C 13 31.262 0.15 . 1 . . . . . . . . 5691 1 104 . 1 1 11 11 VAL CG1 C 13 21.713 0.15 . 1 . . . . . . . . 5691 1 105 . 1 1 11 11 VAL CG2 C 13 21.503 0.15 . 1 . . . . . . . . 5691 1 106 . 1 1 11 11 VAL N N 15 126.007 0.15 . 1 . . . . . . . . 5691 1 107 . 1 1 12 12 ILE H H 1 8.987 0.02 . 1 . . . . . . . . 5691 1 108 . 1 1 12 12 ILE HA H 1 4.748 0.02 . 1 . . . . . . . . 5691 1 109 . 1 1 12 12 ILE HB H 1 2.083 0.02 . 1 . . . . . . . . 5691 1 110 . 1 1 12 12 ILE HG12 H 1 1.258 0.02 . 2 . . . . . . . . 5691 1 111 . 1 1 12 12 ILE HG13 H 1 0.833 0.02 . 2 . . . . . . . . 5691 1 112 . 1 1 12 12 ILE HG21 H 1 0.924 0.02 . 1 . . . . . . . . 5691 1 113 . 1 1 12 12 ILE HG22 H 1 0.924 0.02 . 1 . . . . . . . . 5691 1 114 . 1 1 12 12 ILE HG23 H 1 0.924 0.02 . 1 . . . . . . . . 5691 1 115 . 1 1 12 12 ILE HD11 H 1 0.845 0.02 . 1 . . . . . . . . 5691 1 116 . 1 1 12 12 ILE HD12 H 1 0.845 0.02 . 1 . . . . . . . . 5691 1 117 . 1 1 12 12 ILE HD13 H 1 0.845 0.02 . 1 . . . . . . . . 5691 1 118 . 1 1 12 12 ILE C C 13 175.516 0.15 . 1 . . . . . . . . 5691 1 119 . 1 1 12 12 ILE CA C 13 61.484 0.15 . 1 . . . . . . . . 5691 1 120 . 1 1 12 12 ILE CB C 13 39.785 0.15 . 1 . . . . . . . . 5691 1 121 . 1 1 12 12 ILE CG1 C 13 26.341 0.15 . 1 . . . . . . . . 5691 1 122 . 1 1 12 12 ILE CG2 C 13 18.052 0.15 . 1 . . . . . . . . 5691 1 123 . 1 1 12 12 ILE CD1 C 13 14.646 0.15 . 1 . . . . . . . . 5691 1 124 . 1 1 12 12 ILE N N 15 123.978 0.15 . 1 . . . . . . . . 5691 1 125 . 1 1 13 13 GLU H H 1 7.586 0.02 . 1 . . . . . . . . 5691 1 126 . 1 1 13 13 GLU HA H 1 4.342 0.02 . 1 . . . . . . . . 5691 1 127 . 1 1 13 13 GLU HB2 H 1 2.101 0.02 . 2 . . . . . . . . 5691 1 128 . 1 1 13 13 GLU HB3 H 1 1.657 0.02 . 2 . . . . . . . . 5691 1 129 . 1 1 13 13 GLU HG2 H 1 2.277 0.02 . 2 . . . . . . . . 5691 1 130 . 1 1 13 13 GLU HG3 H 1 1.944 0.02 . 2 . . . . . . . . 5691 1 131 . 1 1 13 13 GLU C C 13 173.88 0.15 . 1 . . . . . . . . 5691 1 132 . 1 1 13 13 GLU CA C 13 56.617 0.15 . 1 . . . . . . . . 5691 1 133 . 1 1 13 13 GLU CB C 13 34.553 0.15 . 1 . . . . . . . . 5691 1 134 . 1 1 13 13 GLU CG C 13 36.121 0.15 . 1 . . . . . . . . 5691 1 135 . 1 1 13 13 GLU N N 15 121.341 0.15 . 1 . . . . . . . . 5691 1 136 . 1 1 14 14 ILE H H 1 9.182 0.02 . 1 . . . . . . . . 5691 1 137 . 1 1 14 14 ILE HA H 1 4.212 0.02 . 1 . . . . . . . . 5691 1 138 . 1 1 14 14 ILE HB H 1 1.937 0.02 . 1 . . . . . . . . 5691 1 139 . 1 1 14 14 ILE HG12 H 1 1.453 0.02 . 2 . . . . . . . . 5691 1 140 . 1 1 14 14 ILE HG13 H 1 1.193 0.02 . 2 . . . . . . . . 5691 1 141 . 1 1 14 14 ILE HG21 H 1 0.775 0.02 . 1 . . . . . . . . 5691 1 142 . 1 1 14 14 ILE HG22 H 1 0.775 0.02 . 1 . . . . . . . . 5691 1 143 . 1 1 14 14 ILE HG23 H 1 0.775 0.02 . 1 . . . . . . . . 5691 1 144 . 1 1 14 14 ILE HD11 H 1 0.718 0.02 . 1 . . . . . . . . 5691 1 145 . 1 1 14 14 ILE HD12 H 1 0.718 0.02 . 1 . . . . . . . . 5691 1 146 . 1 1 14 14 ILE HD13 H 1 0.718 0.02 . 1 . . . . . . . . 5691 1 147 . 1 1 14 14 ILE C C 13 175.537 0.15 . 1 . . . . . . . . 5691 1 148 . 1 1 14 14 ILE CA C 13 60.457 0.15 . 1 . . . . . . . . 5691 1 149 . 1 1 14 14 ILE CB C 13 37.334 0.15 . 1 . . . . . . . . 5691 1 150 . 1 1 14 14 ILE CG1 C 13 27.453 0.15 . 1 . . . . . . . . 5691 1 151 . 1 1 14 14 ILE CG2 C 13 17.45 0.15 . 1 . . . . . . . . 5691 1 152 . 1 1 14 14 ILE CD1 C 13 12.469 0.15 . 1 . . . . . . . . 5691 1 153 . 1 1 14 14 ILE N N 15 127.007 0.15 . 1 . . . . . . . . 5691 1 154 . 1 1 15 15 ILE H H 1 8.813 0.02 . 1 . . . . . . . . 5691 1 155 . 1 1 15 15 ILE HA H 1 4.117 0.02 . 1 . . . . . . . . 5691 1 156 . 1 1 15 15 ILE HB H 1 1.694 0.02 . 1 . . . . . . . . 5691 1 157 . 1 1 15 15 ILE HG12 H 1 1.287 0.02 . 2 . . . . . . . . 5691 1 158 . 1 1 15 15 ILE HG13 H 1 1.1 0.02 . 2 . . . . . . . . 5691 1 159 . 1 1 15 15 ILE HG21 H 1 0.859 0.02 . 1 . . . . . . . . 5691 1 160 . 1 1 15 15 ILE HG22 H 1 0.859 0.02 . 1 . . . . . . . . 5691 1 161 . 1 1 15 15 ILE HG23 H 1 0.859 0.02 . 1 . . . . . . . . 5691 1 162 . 1 1 15 15 ILE HD11 H 1 0.665 0.02 . 1 . . . . . . . . 5691 1 163 . 1 1 15 15 ILE HD12 H 1 0.665 0.02 . 1 . . . . . . . . 5691 1 164 . 1 1 15 15 ILE HD13 H 1 0.665 0.02 . 1 . . . . . . . . 5691 1 165 . 1 1 15 15 ILE C C 13 176.435 0.15 . 1 . . . . . . . . 5691 1 166 . 1 1 15 15 ILE CA C 13 62.283 0.15 . 1 . . . . . . . . 5691 1 167 . 1 1 15 15 ILE CB C 13 37.504 0.15 . 1 . . . . . . . . 5691 1 168 . 1 1 15 15 ILE CG1 C 13 27.663 0.15 . 1 . . . . . . . . 5691 1 169 . 1 1 15 15 ILE CG2 C 13 17.099 0.15 . 1 . . . . . . . . 5691 1 170 . 1 1 15 15 ILE CD1 C 13 12.461 0.15 . 1 . . . . . . . . 5691 1 171 . 1 1 15 15 ILE N N 15 129.093 0.15 . 1 . . . . . . . . 5691 1 172 . 1 1 16 16 GLY H H 1 7.589 0.02 . 1 . . . . . . . . 5691 1 173 . 1 1 16 16 GLY HA2 H 1 4.441 0.02 . 2 . . . . . . . . 5691 1 174 . 1 1 16 16 GLY HA3 H 1 3.937 0.02 . 2 . . . . . . . . 5691 1 175 . 1 1 16 16 GLY C C 13 172.17 0.15 . 1 . . . . . . . . 5691 1 176 . 1 1 16 16 GLY CA C 13 44.791 0.15 . 1 . . . . . . . . 5691 1 177 . 1 1 16 16 GLY N N 15 105.328 0.15 . 1 . . . . . . . . 5691 1 178 . 1 1 17 17 ARG H H 1 8.657 0.02 . 1 . . . . . . . . 5691 1 179 . 1 1 17 17 ARG HA H 1 4.907 0.02 . 1 . . . . . . . . 5691 1 180 . 1 1 17 17 ARG HB2 H 1 1.894 0.02 . 2 . . . . . . . . 5691 1 181 . 1 1 17 17 ARG HB3 H 1 1.788 0.02 . 2 . . . . . . . . 5691 1 182 . 1 1 17 17 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . 5691 1 183 . 1 1 17 17 ARG HG3 H 1 1.70 0.02 . 1 . . . . . . . . 5691 1 184 . 1 1 17 17 ARG HG2 H 1 1.70 0.02 . 1 . . . . . . . . 5691 1 185 . 1 1 17 17 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 5691 1 186 . 1 1 17 17 ARG C C 13 176.548 0.15 . 1 . . . . . . . . 5691 1 187 . 1 1 17 17 ARG CA C 13 55.909 0.15 . 1 . . . . . . . . 5691 1 188 . 1 1 17 17 ARG CB C 13 31.663 0.15 . 1 . . . . . . . . 5691 1 189 . 1 1 17 17 ARG CG C 13 27.142 0.15 . 1 . . . . . . . . 5691 1 190 . 1 1 17 17 ARG CD C 13 43.401 0.15 . 1 . . . . . . . . 5691 1 191 . 1 1 17 17 ARG N N 15 120.7 0.15 . 1 . . . . . . . . 5691 1 192 . 1 1 18 18 THR H H 1 8.558 0.02 . 1 . . . . . . . . 5691 1 193 . 1 1 18 18 THR HA H 1 4.548 0.02 . 1 . . . . . . . . 5691 1 194 . 1 1 18 18 THR HB H 1 4.086 0.02 . 1 . . . . . . . . 5691 1 195 . 1 1 18 18 THR HG21 H 1 1.076 0.02 . 1 . . . . . . . . 5691 1 196 . 1 1 18 18 THR HG22 H 1 1.076 0.02 . 1 . . . . . . . . 5691 1 197 . 1 1 18 18 THR HG23 H 1 1.076 0.02 . 1 . . . . . . . . 5691 1 198 . 1 1 18 18 THR C C 13 174.076 0.15 . 1 . . . . . . . . 5691 1 199 . 1 1 18 18 THR CA C 13 61.168 0.15 . 1 . . . . . . . . 5691 1 200 . 1 1 18 18 THR CB C 13 69.824 0.15 . 1 . . . . . . . . 5691 1 201 . 1 1 18 18 THR CG2 C 13 20.79 0.15 . 1 . . . . . . . . 5691 1 202 . 1 1 18 18 THR N N 15 116.416 0.15 . 1 . . . . . . . . 5691 1 203 . 1 1 19 19 GLY H H 1 8.322 0.02 . 1 . . . . . . . . 5691 1 204 . 1 1 19 19 GLY HA2 H 1 4.37 0.02 . 2 . . . . . . . . 5691 1 205 . 1 1 19 19 GLY HA3 H 1 4.02 0.02 . 2 . . . . . . . . 5691 1 206 . 1 1 19 19 GLY C C 13 175.096 0.15 . 1 . . . . . . . . 5691 1 207 . 1 1 19 19 GLY CA C 13 44.676 0.15 . 1 . . . . . . . . 5691 1 208 . 1 1 19 19 GLY N N 15 110.786 0.15 . 1 . . . . . . . . 5691 1 209 . 1 1 20 20 THR H H 1 8.547 0.02 . 1 . . . . . . . . 5691 1 210 . 1 1 20 20 THR HA H 1 4.313 0.02 . 1 . . . . . . . . 5691 1 211 . 1 1 20 20 THR HB H 1 4.333 0.02 . 1 . . . . . . . . 5691 1 212 . 1 1 20 20 THR HG21 H 1 1.236 0.02 . 1 . . . . . . . . 5691 1 213 . 1 1 20 20 THR HG22 H 1 1.236 0.02 . 1 . . . . . . . . 5691 1 214 . 1 1 20 20 THR HG23 H 1 1.236 0.02 . 1 . . . . . . . . 5691 1 215 . 1 1 20 20 THR C C 13 175.742 0.15 . 1 . . . . . . . . 5691 1 216 . 1 1 20 20 THR CA C 13 63.381 0.15 . 1 . . . . . . . . 5691 1 217 . 1 1 20 20 THR CB C 13 69.412 0.15 . 1 . . . . . . . . 5691 1 218 . 1 1 20 20 THR CG2 C 13 21.827 0.15 . 1 . . . . . . . . 5691 1 219 . 1 1 20 20 THR N N 15 113.049 0.15 . 1 . . . . . . . . 5691 1 220 . 1 1 21 21 THR H H 1 8.142 0.02 . 1 . . . . . . . . 5691 1 221 . 1 1 21 21 THR HA H 1 4.464 0.02 . 1 . . . . . . . . 5691 1 222 . 1 1 21 21 THR HB H 1 4.374 0.02 . 1 . . . . . . . . 5691 1 223 . 1 1 21 21 THR HG21 H 1 1.198 0.02 . 1 . . . . . . . . 5691 1 224 . 1 1 21 21 THR HG22 H 1 1.198 0.02 . 1 . . . . . . . . 5691 1 225 . 1 1 21 21 THR HG23 H 1 1.198 0.02 . 1 . . . . . . . . 5691 1 226 . 1 1 21 21 THR C C 13 175.396 0.15 . 1 . . . . . . . . 5691 1 227 . 1 1 21 21 THR CA C 13 61.581 0.15 . 1 . . . . . . . . 5691 1 228 . 1 1 21 21 THR CB C 13 69.708 0.15 . 1 . . . . . . . . 5691 1 229 . 1 1 21 21 THR CG2 C 13 21.659 0.15 . 1 . . . . . . . . 5691 1 230 . 1 1 21 21 THR N N 15 112.33 0.15 . 1 . . . . . . . . 5691 1 231 . 1 1 22 22 GLY H H 1 8.188 0.02 . 1 . . . . . . . . 5691 1 232 . 1 1 22 22 GLY HA2 H 1 4.021 0.02 . 2 . . . . . . . . 5691 1 233 . 1 1 22 22 GLY HA3 H 1 3.809 0.02 . 2 . . . . . . . . 5691 1 234 . 1 1 22 22 GLY C C 13 174.135 0.15 . 1 . . . . . . . . 5691 1 235 . 1 1 22 22 GLY CA C 13 46.007 0.15 . 1 . . . . . . . . 5691 1 236 . 1 1 22 22 GLY N N 15 110.541 0.15 . 1 . . . . . . . . 5691 1 237 . 1 1 23 23 ASP H H 1 8.399 0.02 . 1 . . . . . . . . 5691 1 238 . 1 1 23 23 ASP HA H 1 4.622 0.02 . 1 . . . . . . . . 5691 1 239 . 1 1 23 23 ASP HB2 H 1 2.673 0.02 . 2 . . . . . . . . 5691 1 240 . 1 1 23 23 ASP HB3 H 1 2.668 0.02 . 2 . . . . . . . . 5691 1 241 . 1 1 23 23 ASP C C 13 175.181 0.15 . 1 . . . . . . . . 5691 1 242 . 1 1 23 23 ASP CA C 13 54.001 0.15 . 1 . . . . . . . . 5691 1 243 . 1 1 23 23 ASP CB C 13 40.845 0.15 . 1 . . . . . . . . 5691 1 244 . 1 1 23 23 ASP N N 15 118.403 0.15 . 1 . . . . . . . . 5691 1 245 . 1 1 24 24 VAL H H 1 7.937 0.02 . 1 . . . . . . . . 5691 1 246 . 1 1 24 24 VAL HA H 1 4.659 0.02 . 1 . . . . . . . . 5691 1 247 . 1 1 24 24 VAL HB H 1 1.922 0.02 . 1 . . . . . . . . 5691 1 248 . 1 1 24 24 VAL HG11 H 1 0.745 0.02 . 1 . . . . . . . . 5691 1 249 . 1 1 24 24 VAL HG12 H 1 0.745 0.02 . 1 . . . . . . . . 5691 1 250 . 1 1 24 24 VAL HG13 H 1 0.745 0.02 . 1 . . . . . . . . 5691 1 251 . 1 1 24 24 VAL HG21 H 1 0.833 0.02 . 1 . . . . . . . . 5691 1 252 . 1 1 24 24 VAL HG22 H 1 0.833 0.02 . 1 . . . . . . . . 5691 1 253 . 1 1 24 24 VAL HG23 H 1 0.833 0.02 . 1 . . . . . . . . 5691 1 254 . 1 1 24 24 VAL C C 13 175.238 0.15 . 1 . . . . . . . . 5691 1 255 . 1 1 24 24 VAL CA C 13 61.588 0.15 . 1 . . . . . . . . 5691 1 256 . 1 1 24 24 VAL CB C 13 33.559 0.15 . 1 . . . . . . . . 5691 1 257 . 1 1 24 24 VAL CG1 C 13 22.049 0.15 . 1 . . . . . . . . 5691 1 258 . 1 1 24 24 VAL CG2 C 13 21.221 0.15 . 1 . . . . . . . . 5691 1 259 . 1 1 24 24 VAL N N 15 120.219 0.15 . 1 . . . . . . . . 5691 1 260 . 1 1 25 25 THR H H 1 9.111 0.02 . 1 . . . . . . . . 5691 1 261 . 1 1 25 25 THR HA H 1 4.544 0.02 . 1 . . . . . . . . 5691 1 262 . 1 1 25 25 THR HB H 1 3.759 0.02 . 1 . . . . . . . . 5691 1 263 . 1 1 25 25 THR HG21 H 1 1.054 0.02 . 1 . . . . . . . . 5691 1 264 . 1 1 25 25 THR HG22 H 1 1.054 0.02 . 1 . . . . . . . . 5691 1 265 . 1 1 25 25 THR HG23 H 1 1.054 0.02 . 1 . . . . . . . . 5691 1 266 . 1 1 25 25 THR C C 13 173.029 0.15 . 1 . . . . . . . . 5691 1 267 . 1 1 25 25 THR CA C 13 62.136 0.15 . 1 . . . . . . . . 5691 1 268 . 1 1 25 25 THR CB C 13 70.372 0.15 . 1 . . . . . . . . 5691 1 269 . 1 1 25 25 THR CG2 C 13 22.6 0.15 . 1 . . . . . . . . 5691 1 270 . 1 1 25 25 THR N N 15 124.065 0.15 . 1 . . . . . . . . 5691 1 271 . 1 1 26 26 GLN H H 1 9.152 0.02 . 1 . . . . . . . . 5691 1 272 . 1 1 26 26 GLN HA H 1 5.143 0.02 . 1 . . . . . . . . 5691 1 273 . 1 1 26 26 GLN HB2 H 1 2.022 0.02 . 2 . . . . . . . . 5691 1 274 . 1 1 26 26 GLN HB3 H 1 2.005 0.02 . 2 . . . . . . . . 5691 1 275 . 1 1 26 26 GLN HG2 H 1 2.351 0.02 . 2 . . . . . . . . 5691 1 276 . 1 1 26 26 GLN HG3 H 1 2.119 0.02 . 2 . . . . . . . . 5691 1 277 . 1 1 26 26 GLN HE21 H 1 6.897 0.02 . 2 . . . . . . . . 5691 1 278 . 1 1 26 26 GLN HE22 H 1 7.587 0.02 . 2 . . . . . . . . 5691 1 279 . 1 1 26 26 GLN C C 13 175.183 0.15 . 1 . . . . . . . . 5691 1 280 . 1 1 26 26 GLN CA C 13 55.75 0.15 . 1 . . . . . . . . 5691 1 281 . 1 1 26 26 GLN CB C 13 30.451 0.15 . 1 . . . . . . . . 5691 1 282 . 1 1 26 26 GLN CG C 13 35.353 0.15 . 1 . . . . . . . . 5691 1 283 . 1 1 26 26 GLN N N 15 127.367 0.15 . 1 . . . . . . . . 5691 1 284 . 1 1 26 26 GLN NE2 N 15 111.389 0.15 . 1 . . . . . . . . 5691 1 285 . 1 1 27 27 VAL H H 1 9.302 0.02 . 1 . . . . . . . . 5691 1 286 . 1 1 27 27 VAL HA H 1 5.186 0.02 . 1 . . . . . . . . 5691 1 287 . 1 1 27 27 VAL HB H 1 2.408 0.02 . 1 . . . . . . . . 5691 1 288 . 1 1 27 27 VAL HG21 H 1 0.698 0.02 . 1 . . . . . . . . 5691 1 289 . 1 1 27 27 VAL HG22 H 1 0.698 0.02 . 1 . . . . . . . . 5691 1 290 . 1 1 27 27 VAL HG23 H 1 0.698 0.02 . 1 . . . . . . . . 5691 1 291 . 1 1 27 27 VAL HG11 H 1 0.889 0.02 . 1 . . . . . . . . 5691 1 292 . 1 1 27 27 VAL HG12 H 1 0.889 0.02 . 1 . . . . . . . . 5691 1 293 . 1 1 27 27 VAL HG13 H 1 0.889 0.02 . 1 . . . . . . . . 5691 1 294 . 1 1 27 27 VAL C C 13 174.935 0.15 . 1 . . . . . . . . 5691 1 295 . 1 1 27 27 VAL CA C 13 58.761 0.15 . 1 . . . . . . . . 5691 1 296 . 1 1 27 27 VAL CB C 13 35.198 0.15 . 1 . . . . . . . . 5691 1 297 . 1 1 27 27 VAL CG2 C 13 19.358 0.15 . 1 . . . . . . . . 5691 1 298 . 1 1 27 27 VAL CG1 C 13 23.172 0.15 . 1 . . . . . . . . 5691 1 299 . 1 1 27 27 VAL N N 15 118.652 0.15 . 1 . . . . . . . . 5691 1 300 . 1 1 28 28 LYS H H 1 8.648 0.02 . 1 . . . . . . . . 5691 1 301 . 1 1 28 28 LYS HA H 1 5.188 0.02 . 1 . . . . . . . . 5691 1 302 . 1 1 28 28 LYS HB2 H 1 1.556 0.02 . 2 . . . . . . . . 5691 1 303 . 1 1 28 28 LYS HB3 H 1 1.554 0.02 . 2 . . . . . . . . 5691 1 304 . 1 1 28 28 LYS HG2 H 1 1.312 0.02 . 2 . . . . . . . . 5691 1 305 . 1 1 28 28 LYS HG3 H 1 1.155 0.02 . 2 . . . . . . . . 5691 1 306 . 1 1 28 28 LYS HD2 H 1 1.562 0.02 . 1 . . . . . . . . 5691 1 307 . 1 1 28 28 LYS HD3 H 1 1.562 0.02 . 1 . . . . . . . . 5691 1 308 . 1 1 28 28 LYS HE2 H 1 2.8 0.02 . 2 . . . . . . . . 5691 1 309 . 1 1 28 28 LYS HE3 H 1 2.663 0.02 . 2 . . . . . . . . 5691 1 310 . 1 1 28 28 LYS C C 13 176.544 0.15 . 1 . . . . . . . . 5691 1 311 . 1 1 28 28 LYS CA C 13 55.548 0.15 . 1 . . . . . . . . 5691 1 312 . 1 1 28 28 LYS CB C 13 35.548 0.15 . 1 . . . . . . . . 5691 1 313 . 1 1 28 28 LYS CG C 13 26.174 0.15 . 1 . . . . . . . . 5691 1 314 . 1 1 28 28 LYS CD C 13 29.507 0.15 . 1 . . . . . . . . 5691 1 315 . 1 1 28 28 LYS CE C 13 41.767 0.15 . 1 . . . . . . . . 5691 1 316 . 1 1 28 28 LYS N N 15 117.982 0.15 . 1 . . . . . . . . 5691 1 317 . 1 1 29 29 VAL H H 1 9.221 0.02 . 1 . . . . . . . . 5691 1 318 . 1 1 29 29 VAL HA H 1 5.582 0.02 . 1 . . . . . . . . 5691 1 319 . 1 1 29 29 VAL HB H 1 1.724 0.02 . 1 . . . . . . . . 5691 1 320 . 1 1 29 29 VAL HG21 H 1 0.658 0.02 . 1 . . . . . . . . 5691 1 321 . 1 1 29 29 VAL HG22 H 1 0.658 0.02 . 1 . . . . . . . . 5691 1 322 . 1 1 29 29 VAL HG23 H 1 0.658 0.02 . 1 . . . . . . . . 5691 1 323 . 1 1 29 29 VAL HG11 H 1 0.692 0.02 . 1 . . . . . . . . 5691 1 324 . 1 1 29 29 VAL HG12 H 1 0.692 0.02 . 1 . . . . . . . . 5691 1 325 . 1 1 29 29 VAL HG13 H 1 0.692 0.02 . 1 . . . . . . . . 5691 1 326 . 1 1 29 29 VAL C C 13 172.805 0.15 . 1 . . . . . . . . 5691 1 327 . 1 1 29 29 VAL CA C 13 57.036 0.15 . 1 . . . . . . . . 5691 1 328 . 1 1 29 29 VAL CB C 13 34.355 0.15 . 1 . . . . . . . . 5691 1 329 . 1 1 29 29 VAL CG2 C 13 19.903 0.15 . 1 . . . . . . . . 5691 1 330 . 1 1 29 29 VAL CG1 C 13 22.544 0.15 . 1 . . . . . . . . 5691 1 331 . 1 1 29 29 VAL N N 15 115.882 0.15 . 1 . . . . . . . . 5691 1 332 . 1 1 30 30 ARG H H 1 9.125 0.02 . 1 . . . . . . . . 5691 1 333 . 1 1 30 30 ARG HA H 1 5.206 0.02 . 1 . . . . . . . . 5691 1 334 . 1 1 30 30 ARG HB2 H 1 1.859 0.02 . 2 . . . . . . . . 5691 1 335 . 1 1 30 30 ARG HB3 H 1 1.489 0.02 . 2 . . . . . . . . 5691 1 336 . 1 1 30 30 ARG HG2 H 1 1.333 0.02 . 2 . . . . . . . . 5691 1 337 . 1 1 30 30 ARG HG3 H 1 1.335 0.02 . 2 . . . . . . . . 5691 1 338 . 1 1 30 30 ARG HD2 H 1 3.208 0.02 . 2 . . . . . . . . 5691 1 339 . 1 1 30 30 ARG HD3 H 1 3.207 0.02 . 2 . . . . . . . . 5691 1 340 . 1 1 30 30 ARG C C 13 175.921 0.15 . 1 . . . . . . . . 5691 1 341 . 1 1 30 30 ARG CA C 13 53.569 0.15 . 1 . . . . . . . . 5691 1 342 . 1 1 30 30 ARG CB C 13 33.503 0.15 . 1 . . . . . . . . 5691 1 343 . 1 1 30 30 ARG CG C 13 27.466 0.15 . 1 . . . . . . . . 5691 1 344 . 1 1 30 30 ARG CD C 13 43.226 0.15 . 1 . . . . . . . . 5691 1 345 . 1 1 30 30 ARG N N 15 121.999 0.15 . 1 . . . . . . . . 5691 1 346 . 1 1 31 31 ILE H H 1 8.841 0.02 . 1 . . . . . . . . 5691 1 347 . 1 1 31 31 ILE HA H 1 3.86 0.02 . 1 . . . . . . . . 5691 1 348 . 1 1 31 31 ILE HB H 1 2.038 0.02 . 1 . . . . . . . . 5691 1 349 . 1 1 31 31 ILE HG12 H 1 1.606 0.02 . 2 . . . . . . . . 5691 1 350 . 1 1 31 31 ILE HG13 H 1 1.106 0.02 . 2 . . . . . . . . 5691 1 351 . 1 1 31 31 ILE HG21 H 1 0.904 0.02 . 1 . . . . . . . . 5691 1 352 . 1 1 31 31 ILE HG22 H 1 0.904 0.02 . 1 . . . . . . . . 5691 1 353 . 1 1 31 31 ILE HG23 H 1 0.904 0.02 . 1 . . . . . . . . 5691 1 354 . 1 1 31 31 ILE HD11 H 1 0.789 0.02 . 1 . . . . . . . . 5691 1 355 . 1 1 31 31 ILE HD12 H 1 0.789 0.02 . 1 . . . . . . . . 5691 1 356 . 1 1 31 31 ILE HD13 H 1 0.789 0.02 . 1 . . . . . . . . 5691 1 357 . 1 1 31 31 ILE C C 13 178.213 0.15 . 1 . . . . . . . . 5691 1 358 . 1 1 31 31 ILE CA C 13 63.4 0.15 . 1 . . . . . . . . 5691 1 359 . 1 1 31 31 ILE CB C 13 36.477 0.15 . 1 . . . . . . . . 5691 1 360 . 1 1 31 31 ILE CG1 C 13 28.714 0.15 . 1 . . . . . . . . 5691 1 361 . 1 1 31 31 ILE CG2 C 13 18.598 0.15 . 1 . . . . . . . . 5691 1 362 . 1 1 31 31 ILE CD1 C 13 13.035 0.15 . 1 . . . . . . . . 5691 1 363 . 1 1 31 31 ILE N N 15 128.374 0.15 . 1 . . . . . . . . 5691 1 364 . 1 1 32 32 LEU H H 1 8.998 0.02 . 1 . . . . . . . . 5691 1 365 . 1 1 32 32 LEU HA H 1 4.473 0.02 . 1 . . . . . . . . 5691 1 366 . 1 1 32 32 LEU HB2 H 1 1.708 0.02 . 2 . . . . . . . . 5691 1 367 . 1 1 32 32 LEU HB3 H 1 1.709 0.02 . 2 . . . . . . . . 5691 1 368 . 1 1 32 32 LEU HG H 1 1.836 0.02 . 1 . . . . . . . . 5691 1 369 . 1 1 32 32 LEU HD21 H 1 0.892 0.02 . 1 . . . . . . . . 5691 1 370 . 1 1 32 32 LEU HD22 H 1 0.892 0.02 . 1 . . . . . . . . 5691 1 371 . 1 1 32 32 LEU HD23 H 1 0.892 0.02 . 1 . . . . . . . . 5691 1 372 . 1 1 32 32 LEU HD11 H 1 0.923 0.02 . 1 . . . . . . . . 5691 1 373 . 1 1 32 32 LEU HD12 H 1 0.923 0.02 . 1 . . . . . . . . 5691 1 374 . 1 1 32 32 LEU HD13 H 1 0.923 0.02 . 1 . . . . . . . . 5691 1 375 . 1 1 32 32 LEU C C 13 176.589 0.15 . 1 . . . . . . . . 5691 1 376 . 1 1 32 32 LEU CA C 13 56.48 0.15 . 1 . . . . . . . . 5691 1 377 . 1 1 32 32 LEU CB C 13 44.127 0.15 . 1 . . . . . . . . 5691 1 378 . 1 1 32 32 LEU CG C 13 26.894 0.15 . 1 . . . . . . . . 5691 1 379 . 1 1 32 32 LEU CD2 C 13 22.309 0.15 . 1 . . . . . . . . 5691 1 380 . 1 1 32 32 LEU CD1 C 13 25.947 0.15 . 1 . . . . . . . . 5691 1 381 . 1 1 32 32 LEU N N 15 127.194 0.15 . 1 . . . . . . . . 5691 1 382 . 1 1 33 33 GLU H H 1 7.256 0.02 . 1 . . . . . . . . 5691 1 383 . 1 1 33 33 GLU HA H 1 4.71 0.02 . 1 . . . . . . . . 5691 1 384 . 1 1 33 33 GLU HB2 H 1 2.183 0.02 . 2 . . . . . . . . 5691 1 385 . 1 1 33 33 GLU HB3 H 1 1.834 0.02 . 2 . . . . . . . . 5691 1 386 . 1 1 33 33 GLU HG2 H 1 2.3 0.02 . 2 . . . . . . . . 5691 1 387 . 1 1 33 33 GLU HG3 H 1 2.288 0.02 . 2 . . . . . . . . 5691 1 388 . 1 1 33 33 GLU C C 13 174.429 0.15 . 1 . . . . . . . . 5691 1 389 . 1 1 33 33 GLU CA C 13 54.682 0.15 . 1 . . . . . . . . 5691 1 390 . 1 1 33 33 GLU CB C 13 35.845 0.15 . 1 . . . . . . . . 5691 1 391 . 1 1 33 33 GLU CG C 13 36.028 0.15 . 1 . . . . . . . . 5691 1 392 . 1 1 33 33 GLU N N 15 114.876 0.15 . 1 . . . . . . . . 5691 1 393 . 1 1 34 34 GLY H H 1 8.741 0.02 . 1 . . . . . . . . 5691 1 394 . 1 1 34 34 GLY HA2 H 1 4.055 0.02 . 2 . . . . . . . . 5691 1 395 . 1 1 34 34 GLY HA3 H 1 3.785 0.02 . 2 . . . . . . . . 5691 1 396 . 1 1 34 34 GLY C C 13 175.759 0.15 . 1 . . . . . . . . 5691 1 397 . 1 1 34 34 GLY CA C 13 44.225 0.15 . 1 . . . . . . . . 5691 1 398 . 1 1 34 34 GLY N N 15 107.084 0.15 . 1 . . . . . . . . 5691 1 399 . 1 1 35 35 ARG H H 1 8.64 0.02 . 1 . . . . . . . . 5691 1 400 . 1 1 35 35 ARG HA H 1 3.963 0.02 . 1 . . . . . . . . 5691 1 401 . 1 1 35 35 ARG HB2 H 1 1.824 0.02 . 2 . . . . . . . . 5691 1 402 . 1 1 35 35 ARG HB3 H 1 1.697 0.02 . 2 . . . . . . . . 5691 1 403 . 1 1 35 35 ARG HG2 H 1 1.581 0.02 . 2 . . . . . . . . 5691 1 404 . 1 1 35 35 ARG HG3 H 1 1.583 0.02 . 2 . . . . . . . . 5691 1 405 . 1 1 35 35 ARG HD2 H 1 3.175 0.02 . 1 . . . . . . . . 5691 1 406 . 1 1 35 35 ARG HD3 H 1 3.175 0.02 . 1 . . . . . . . . 5691 1 407 . 1 1 35 35 ARG C C 13 177.341 0.15 . 1 . . . . . . . . 5691 1 408 . 1 1 35 35 ARG CA C 13 58.821 0.15 . 1 . . . . . . . . 5691 1 409 . 1 1 35 35 ARG CB C 13 29.994 0.15 . 1 . . . . . . . . 5691 1 410 . 1 1 35 35 ARG CG C 13 26.37 0.15 . 1 . . . . . . . . 5691 1 411 . 1 1 35 35 ARG CD C 13 43.311 0.15 . 1 . . . . . . . . 5691 1 412 . 1 1 35 35 ARG N N 15 121.075 0.15 . 1 . . . . . . . . 5691 1 413 . 1 1 36 36 ASP H H 1 8.813 0.02 . 1 . . . . . . . . 5691 1 414 . 1 1 36 36 ASP HA H 1 4.831 0.02 . 1 . . . . . . . . 5691 1 415 . 1 1 36 36 ASP HB2 H 1 2.827 0.02 . 2 . . . . . . . . 5691 1 416 . 1 1 36 36 ASP HB3 H 1 2.439 0.02 . 2 . . . . . . . . 5691 1 417 . 1 1 36 36 ASP C C 13 173.972 0.15 . 1 . . . . . . . . 5691 1 418 . 1 1 36 36 ASP CA C 13 53.386 0.15 . 1 . . . . . . . . 5691 1 419 . 1 1 36 36 ASP CB C 13 41.033 0.15 . 1 . . . . . . . . 5691 1 420 . 1 1 36 36 ASP N N 15 117.866 0.15 . 1 . . . . . . . . 5691 1 421 . 1 1 37 37 LYS H H 1 7.144 0.02 . 1 . . . . . . . . 5691 1 422 . 1 1 37 37 LYS HA H 1 3.308 0.02 . 1 . . . . . . . . 5691 1 423 . 1 1 37 37 LYS HB2 H 1 1.678 0.02 . 2 . . . . . . . . 5691 1 424 . 1 1 37 37 LYS HB3 H 1 1.593 0.02 . 2 . . . . . . . . 5691 1 425 . 1 1 37 37 LYS HG2 H 1 1.198 0.02 . 2 . . . . . . . . 5691 1 426 . 1 1 37 37 LYS HG3 H 1 1.123 0.02 . 2 . . . . . . . . 5691 1 427 . 1 1 37 37 LYS HD2 H 1 1.674 0.02 . 2 . . . . . . . . 5691 1 428 . 1 1 37 37 LYS HD3 H 1 1.675 0.02 . 2 . . . . . . . . 5691 1 429 . 1 1 37 37 LYS HE2 H 1 2.989 0.02 . 2 . . . . . . . . 5691 1 430 . 1 1 37 37 LYS HE3 H 1 2.99 0.02 . 2 . . . . . . . . 5691 1 431 . 1 1 37 37 LYS C C 13 177.123 0.15 . 1 . . . . . . . . 5691 1 432 . 1 1 37 37 LYS CA C 13 58.696 0.15 . 1 . . . . . . . . 5691 1 433 . 1 1 37 37 LYS CB C 13 32.485 0.15 . 1 . . . . . . . . 5691 1 434 . 1 1 37 37 LYS CG C 13 24.133 0.15 . 1 . . . . . . . . 5691 1 435 . 1 1 37 37 LYS CD C 13 30.002 0.15 . 1 . . . . . . . . 5691 1 436 . 1 1 37 37 LYS CE C 13 41.939 0.15 . 1 . . . . . . . . 5691 1 437 . 1 1 37 37 LYS N N 15 119.054 0.15 . 1 . . . . . . . . 5691 1 438 . 1 1 38 38 GLY H H 1 9.112 0.02 . 1 . . . . . . . . 5691 1 439 . 1 1 38 38 GLY HA2 H 1 4.433 0.02 . 2 . . . . . . . . 5691 1 440 . 1 1 38 38 GLY HA3 H 1 3.453 0.02 . 2 . . . . . . . . 5691 1 441 . 1 1 38 38 GLY C C 13 173.978 0.15 . 1 . . . . . . . . 5691 1 442 . 1 1 38 38 GLY CA C 13 44.837 0.15 . 1 . . . . . . . . 5691 1 443 . 1 1 38 38 GLY N N 15 115.449 0.15 . 1 . . . . . . . . 5691 1 444 . 1 1 39 39 ARG H H 1 8.322 0.02 . 1 . . . . . . . . 5691 1 445 . 1 1 39 39 ARG HA H 1 4.219 0.02 . 1 . . . . . . . . 5691 1 446 . 1 1 39 39 ARG HB2 H 1 1.936 0.02 . 2 . . . . . . . . 5691 1 447 . 1 1 39 39 ARG HB3 H 1 1.793 0.02 . 2 . . . . . . . . 5691 1 448 . 1 1 39 39 ARG HG2 H 1 1.708 0.02 . 2 . . . . . . . . 5691 1 449 . 1 1 39 39 ARG HG3 H 1 1.52 0.02 . 2 . . . . . . . . 5691 1 450 . 1 1 39 39 ARG HD2 H 1 3.117 0.02 . 2 . . . . . . . . 5691 1 451 . 1 1 39 39 ARG HD3 H 1 3.066 0.02 . 2 . . . . . . . . 5691 1 452 . 1 1 39 39 ARG C C 13 174.763 0.15 . 1 . . . . . . . . 5691 1 453 . 1 1 39 39 ARG CA C 13 57.006 0.15 . 1 . . . . . . . . 5691 1 454 . 1 1 39 39 ARG CB C 13 31.024 0.15 . 1 . . . . . . . . 5691 1 455 . 1 1 39 39 ARG CG C 13 27.868 0.15 . 1 . . . . . . . . 5691 1 456 . 1 1 39 39 ARG CD C 13 43.542 0.15 . 1 . . . . . . . . 5691 1 457 . 1 1 39 39 ARG N N 15 122.431 0.15 . 1 . . . . . . . . 5691 1 458 . 1 1 40 40 VAL H H 1 8.316 0.02 . 1 . . . . . . . . 5691 1 459 . 1 1 40 40 VAL HA H 1 5.355 0.02 . 1 . . . . . . . . 5691 1 460 . 1 1 40 40 VAL HB H 1 1.911 0.02 . 1 . . . . . . . . 5691 1 461 . 1 1 40 40 VAL HG11 H 1 0.855 0.02 . 1 . . . . . . . . 5691 1 462 . 1 1 40 40 VAL HG12 H 1 0.855 0.02 . 1 . . . . . . . . 5691 1 463 . 1 1 40 40 VAL HG13 H 1 0.855 0.02 . 1 . . . . . . . . 5691 1 464 . 1 1 40 40 VAL HG21 H 1 0.929 0.02 . 1 . . . . . . . . 5691 1 465 . 1 1 40 40 VAL HG22 H 1 0.929 0.02 . 1 . . . . . . . . 5691 1 466 . 1 1 40 40 VAL HG23 H 1 0.929 0.02 . 1 . . . . . . . . 5691 1 467 . 1 1 40 40 VAL C C 13 176.746 0.15 . 1 . . . . . . . . 5691 1 468 . 1 1 40 40 VAL CA C 13 60.809 0.15 . 1 . . . . . . . . 5691 1 469 . 1 1 40 40 VAL CB C 13 32.941 0.15 . 1 . . . . . . . . 5691 1 470 . 1 1 40 40 VAL CG1 C 13 21.585 0.15 . 1 . . . . . . . . 5691 1 471 . 1 1 40 40 VAL CG2 C 13 21.265 0.15 . 1 . . . . . . . . 5691 1 472 . 1 1 40 40 VAL N N 15 123.907 0.15 . 1 . . . . . . . . 5691 1 473 . 1 1 41 41 ILE H H 1 8.751 0.02 . 1 . . . . . . . . 5691 1 474 . 1 1 41 41 ILE HA H 1 4.821 0.02 . 1 . . . . . . . . 5691 1 475 . 1 1 41 41 ILE HB H 1 1.887 0.02 . 1 . . . . . . . . 5691 1 476 . 1 1 41 41 ILE HG12 H 1 1.181 0.02 . 2 . . . . . . . . 5691 1 477 . 1 1 41 41 ILE HG13 H 1 0.872 0.02 . 2 . . . . . . . . 5691 1 478 . 1 1 41 41 ILE HG21 H 1 0.848 0.02 . 1 . . . . . . . . 5691 1 479 . 1 1 41 41 ILE HG22 H 1 0.848 0.02 . 1 . . . . . . . . 5691 1 480 . 1 1 41 41 ILE HG23 H 1 0.848 0.02 . 1 . . . . . . . . 5691 1 481 . 1 1 41 41 ILE HD11 H 1 0.742 0.02 . 1 . . . . . . . . 5691 1 482 . 1 1 41 41 ILE HD12 H 1 0.742 0.02 . 1 . . . . . . . . 5691 1 483 . 1 1 41 41 ILE HD13 H 1 0.742 0.02 . 1 . . . . . . . . 5691 1 484 . 1 1 41 41 ILE C C 13 174.376 0.15 . 1 . . . . . . . . 5691 1 485 . 1 1 41 41 ILE CA C 13 58.999 0.15 . 1 . . . . . . . . 5691 1 486 . 1 1 41 41 ILE CB C 13 42.736 0.15 . 1 . . . . . . . . 5691 1 487 . 1 1 41 41 ILE CG1 C 13 26.262 0.15 . 1 . . . . . . . . 5691 1 488 . 1 1 41 41 ILE CG2 C 13 17.909 0.15 . 1 . . . . . . . . 5691 1 489 . 1 1 41 41 ILE CD1 C 13 13.799 0.15 . 1 . . . . . . . . 5691 1 490 . 1 1 41 41 ILE N N 15 122.161 0.15 . 1 . . . . . . . . 5691 1 491 . 1 1 42 42 ARG H H 1 8.634 0.02 . 1 . . . . . . . . 5691 1 492 . 1 1 42 42 ARG HA H 1 5.37 0.02 . 1 . . . . . . . . 5691 1 493 . 1 1 42 42 ARG HB2 H 1 1.728 0.02 . 2 . . . . . . . . 5691 1 494 . 1 1 42 42 ARG HB3 H 1 1.722 0.02 . 2 . . . . . . . . 5691 1 495 . 1 1 42 42 ARG HG2 H 1 1.673 0.02 . 2 . . . . . . . . 5691 1 496 . 1 1 42 42 ARG HG3 H 1 1.381 0.02 . 2 . . . . . . . . 5691 1 497 . 1 1 42 42 ARG HD2 H 1 3.11 0.02 . 2 . . . . . . . . 5691 1 498 . 1 1 42 42 ARG HD3 H 1 3.112 0.02 . 2 . . . . . . . . 5691 1 499 . 1 1 42 42 ARG C C 13 176.785 0.15 . 1 . . . . . . . . 5691 1 500 . 1 1 42 42 ARG CA C 13 54.877 0.15 . 1 . . . . . . . . 5691 1 501 . 1 1 42 42 ARG CB C 13 31.865 0.15 . 1 . . . . . . . . 5691 1 502 . 1 1 42 42 ARG CG C 13 28.124 0.15 . 1 . . . . . . . . 5691 1 503 . 1 1 42 42 ARG CD C 13 43.354 0.15 . 1 . . . . . . . . 5691 1 504 . 1 1 42 42 ARG N N 15 121.646 0.15 . 1 . . . . . . . . 5691 1 505 . 1 1 43 43 ARG H H 1 8.862 0.02 . 1 . . . . . . . . 5691 1 506 . 1 1 43 43 ARG HA H 1 4.677 0.02 . 1 . . . . . . . . 5691 1 507 . 1 1 43 43 ARG HB2 H 1 1.737 0.02 . 2 . . . . . . . . 5691 1 508 . 1 1 43 43 ARG HB3 H 1 1.33 0.02 . 2 . . . . . . . . 5691 1 509 . 1 1 43 43 ARG HG2 H 1 1.438 0.02 . 2 . . . . . . . . 5691 1 510 . 1 1 43 43 ARG HG3 H 1 1.428 0.02 . 2 . . . . . . . . 5691 1 511 . 1 1 43 43 ARG HD2 H 1 3.309 0.02 . 1 . . . . . . . . 5691 1 512 . 1 1 43 43 ARG HD3 H 1 3.309 0.02 . 1 . . . . . . . . 5691 1 513 . 1 1 43 43 ARG C C 13 173.339 0.15 . 1 . . . . . . . . 5691 1 514 . 1 1 43 43 ARG CA C 13 53.069 0.15 . 1 . . . . . . . . 5691 1 515 . 1 1 43 43 ARG CB C 13 35.525 0.15 . 1 . . . . . . . . 5691 1 516 . 1 1 43 43 ARG CG C 13 26.964 0.15 . 1 . . . . . . . . 5691 1 517 . 1 1 43 43 ARG CD C 13 42.572 0.15 . 1 . . . . . . . . 5691 1 518 . 1 1 43 43 ARG N N 15 121.825 0.15 . 1 . . . . . . . . 5691 1 519 . 1 1 44 44 ASN H H 1 8.816 0.02 . 1 . . . . . . . . 5691 1 520 . 1 1 44 44 ASN HA H 1 5.431 0.02 . 1 . . . . . . . . 5691 1 521 . 1 1 44 44 ASN HB2 H 1 2.764 0.02 . 2 . . . . . . . . 5691 1 522 . 1 1 44 44 ASN HB3 H 1 2.329 0.02 . 2 . . . . . . . . 5691 1 523 . 1 1 44 44 ASN HD21 H 1 6.906 0.02 . 2 . . . . . . . . 5691 1 524 . 1 1 44 44 ASN HD22 H 1 7.469 0.02 . 2 . . . . . . . . 5691 1 525 . 1 1 44 44 ASN C C 13 174.931 0.15 . 1 . . . . . . . . 5691 1 526 . 1 1 44 44 ASN CA C 13 51.837 0.15 . 1 . . . . . . . . 5691 1 527 . 1 1 44 44 ASN CB C 13 39.273 0.15 . 1 . . . . . . . . 5691 1 528 . 1 1 44 44 ASN N N 15 121.082 0.15 . 1 . . . . . . . . 5691 1 529 . 1 1 44 44 ASN ND2 N 15 111.562 0.15 . 1 . . . . . . . . 5691 1 530 . 1 1 45 45 VAL H H 1 9.236 0.02 . 1 . . . . . . . . 5691 1 531 . 1 1 45 45 VAL HA H 1 4.558 0.02 . 1 . . . . . . . . 5691 1 532 . 1 1 45 45 VAL HB H 1 1.984 0.02 . 1 . . . . . . . . 5691 1 533 . 1 1 45 45 VAL HG21 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1 534 . 1 1 45 45 VAL HG22 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1 535 . 1 1 45 45 VAL HG23 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1 536 . 1 1 45 45 VAL HG11 H 1 0.787 0.02 . 1 . . . . . . . . 5691 1 537 . 1 1 45 45 VAL HG12 H 1 0.787 0.02 . 1 . . . . . . . . 5691 1 538 . 1 1 45 45 VAL HG13 H 1 0.787 0.02 . 1 . . . . . . . . 5691 1 539 . 1 1 45 45 VAL C C 13 174.21 0.15 . 1 . . . . . . . . 5691 1 540 . 1 1 45 45 VAL CA C 13 60.463 0.15 . 1 . . . . . . . . 5691 1 541 . 1 1 45 45 VAL CB C 13 35.264 0.15 . 1 . . . . . . . . 5691 1 542 . 1 1 45 45 VAL CG2 C 13 21.522 0.15 . 1 . . . . . . . . 5691 1 543 . 1 1 45 45 VAL CG1 C 13 21.351 0.15 . 1 . . . . . . . . 5691 1 544 . 1 1 45 45 VAL N N 15 122.148 0.15 . 1 . . . . . . . . 5691 1 545 . 1 1 46 46 ARG H H 1 8.763 0.02 . 1 . . . . . . . . 5691 1 546 . 1 1 46 46 ARG HA H 1 4.933 0.02 . 1 . . . . . . . . 5691 1 547 . 1 1 46 46 ARG HB2 H 1 1.851 0.02 . 2 . . . . . . . . 5691 1 548 . 1 1 46 46 ARG HB3 H 1 1.666 0.02 . 2 . . . . . . . . 5691 1 549 . 1 1 46 46 ARG HG2 H 1 1.636 0.02 . 2 . . . . . . . . 5691 1 550 . 1 1 46 46 ARG HG3 H 1 1.593 0.02 . 2 . . . . . . . . 5691 1 551 . 1 1 46 46 ARG HD2 H 1 3.191 0.02 . 1 . . . . . . . . 5691 1 552 . 1 1 46 46 ARG HD3 H 1 3.191 0.02 . 1 . . . . . . . . 5691 1 553 . 1 1 46 46 ARG C C 13 176.401 0.15 . 1 . . . . . . . . 5691 1 554 . 1 1 46 46 ARG CA C 13 55.205 0.15 . 1 . . . . . . . . 5691 1 555 . 1 1 46 46 ARG CB C 13 31.545 0.15 . 1 . . . . . . . . 5691 1 556 . 1 1 46 46 ARG CG C 13 27.863 0.15 . 1 . . . . . . . . 5691 1 557 . 1 1 46 46 ARG CD C 13 43.089 0.15 . 1 . . . . . . . . 5691 1 558 . 1 1 46 46 ARG N N 15 126.396 0.15 . 1 . . . . . . . . 5691 1 559 . 1 1 47 47 GLY H H 1 8.324 0.02 . 1 . . . . . . . . 5691 1 560 . 1 1 47 47 GLY HA2 H 1 4.39 0.02 . 2 . . . . . . . . 5691 1 561 . 1 1 47 47 GLY HA3 H 1 3.941 0.02 . 2 . . . . . . . . 5691 1 562 . 1 1 47 47 GLY CA C 13 44.345 0.15 . 1 . . . . . . . . 5691 1 563 . 1 1 47 47 GLY N N 15 112.515 0.15 . 1 . . . . . . . . 5691 1 564 . 1 1 48 48 PRO HD3 H 1 3.581 0.02 . 2 . . . . . . . . 5691 1 565 . 1 1 48 48 PRO HA H 1 4.412 0.02 . 1 . . . . . . . . 5691 1 566 . 1 1 48 48 PRO HB2 H 1 2.194 0.02 . 2 . . . . . . . . 5691 1 567 . 1 1 48 48 PRO HB3 H 1 1.845 0.02 . 2 . . . . . . . . 5691 1 568 . 1 1 48 48 PRO HG2 H 1 2.043 0.02 . 2 . . . . . . . . 5691 1 569 . 1 1 48 48 PRO HG3 H 1 1.971 0.02 . 2 . . . . . . . . 5691 1 570 . 1 1 48 48 PRO C C 13 176.719 0.15 . 1 . . . . . . . . 5691 1 571 . 1 1 48 48 PRO CA C 13 63.438 0.15 . 1 . . . . . . . . 5691 1 572 . 1 1 48 48 PRO CB C 13 31.778 0.15 . 1 . . . . . . . . 5691 1 573 . 1 1 48 48 PRO CG C 13 27.681 0.15 . 1 . . . . . . . . 5691 1 574 . 1 1 48 48 PRO CD C 13 49.433 0.15 . 1 . . . . . . . . 5691 1 575 . 1 1 48 48 PRO HD2 H 1 3.579 0.02 . 2 . . . . . . . . 5691 1 576 . 1 1 49 49 VAL H H 1 8.16 0.02 . 1 . . . . . . . . 5691 1 577 . 1 1 49 49 VAL HA H 1 4.463 0.02 . 1 . . . . . . . . 5691 1 578 . 1 1 49 49 VAL HB H 1 2.088 0.02 . 1 . . . . . . . . 5691 1 579 . 1 1 49 49 VAL HG11 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1 580 . 1 1 49 49 VAL HG12 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1 581 . 1 1 49 49 VAL HG13 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1 582 . 1 1 49 49 VAL HG21 H 1 0.994 0.02 . 1 . . . . . . . . 5691 1 583 . 1 1 49 49 VAL HG22 H 1 0.994 0.02 . 1 . . . . . . . . 5691 1 584 . 1 1 49 49 VAL HG23 H 1 0.994 0.02 . 1 . . . . . . . . 5691 1 585 . 1 1 49 49 VAL C C 13 171.37 0.15 . 1 . . . . . . . . 5691 1 586 . 1 1 49 49 VAL CA C 13 60.6 0.15 . 1 . . . . . . . . 5691 1 587 . 1 1 49 49 VAL CB C 13 33.79 0.15 . 1 . . . . . . . . 5691 1 588 . 1 1 49 49 VAL CG1 C 13 19.109 0.15 . 1 . . . . . . . . 5691 1 589 . 1 1 49 49 VAL CG2 C 13 22.913 0.15 . 1 . . . . . . . . 5691 1 590 . 1 1 49 49 VAL N N 15 120.996 0.15 . 1 . . . . . . . . 5691 1 591 . 1 1 50 50 ARG H H 1 8.443 0.02 . 1 . . . . . . . . 5691 1 592 . 1 1 50 50 ARG HA H 1 4.611 0.02 . 1 . . . . . . . . 5691 1 593 . 1 1 50 50 ARG HB2 H 1 1.788 0.02 . 2 . . . . . . . . 5691 1 594 . 1 1 50 50 ARG HB3 H 1 1.671 0.02 . 2 . . . . . . . . 5691 1 595 . 1 1 50 50 ARG HG2 H 1 1.651 0.02 . 2 . . . . . . . . 5691 1 596 . 1 1 50 50 ARG HG3 H 1 1.482 0.02 . 2 . . . . . . . . 5691 1 597 . 1 1 50 50 ARG HD2 H 1 3.163 0.02 . 2 . . . . . . . . 5691 1 598 . 1 1 50 50 ARG HD3 H 1 3.167 0.02 . 2 . . . . . . . . 5691 1 599 . 1 1 50 50 ARG C C 13 175.591 0.15 . 1 . . . . . . . . 5691 1 600 . 1 1 50 50 ARG CA C 13 53.955 0.15 . 1 . . . . . . . . 5691 1 601 . 1 1 50 50 ARG CB C 13 33.789 0.15 . 1 . . . . . . . . 5691 1 602 . 1 1 50 50 ARG CG C 13 26.654 0.15 . 1 . . . . . . . . 5691 1 603 . 1 1 50 50 ARG CD C 13 43.549 0.15 . 1 . . . . . . . . 5691 1 604 . 1 1 50 50 ARG N N 15 125.493 0.15 . 1 . . . . . . . . 5691 1 605 . 1 1 51 51 VAL H H 1 8.583 0.02 . 1 . . . . . . . . 5691 1 606 . 1 1 51 51 VAL HA H 1 3.311 0.02 . 1 . . . . . . . . 5691 1 607 . 1 1 51 51 VAL HB H 1 1.905 0.02 . 1 . . . . . . . . 5691 1 608 . 1 1 51 51 VAL HG11 H 1 0.93 0.02 . 1 . . . . . . . . 5691 1 609 . 1 1 51 51 VAL HG12 H 1 0.93 0.02 . 1 . . . . . . . . 5691 1 610 . 1 1 51 51 VAL HG13 H 1 0.93 0.02 . 1 . . . . . . . . 5691 1 611 . 1 1 51 51 VAL HG21 H 1 0.927 0.02 . 1 . . . . . . . . 5691 1 612 . 1 1 51 51 VAL HG22 H 1 0.927 0.02 . 1 . . . . . . . . 5691 1 613 . 1 1 51 51 VAL HG23 H 1 0.927 0.02 . 1 . . . . . . . . 5691 1 614 . 1 1 51 51 VAL C C 13 177.103 0.15 . 1 . . . . . . . . 5691 1 615 . 1 1 51 51 VAL CA C 13 65.742 0.15 . 1 . . . . . . . . 5691 1 616 . 1 1 51 51 VAL CB C 13 31.212 0.15 . 1 . . . . . . . . 5691 1 617 . 1 1 51 51 VAL CG1 C 13 21.386 0.15 . 1 . . . . . . . . 5691 1 618 . 1 1 51 51 VAL CG2 C 13 22.878 0.15 . 1 . . . . . . . . 5691 1 619 . 1 1 51 51 VAL N N 15 121.654 0.15 . 1 . . . . . . . . 5691 1 620 . 1 1 52 52 GLY H H 1 9.118 0.02 . 1 . . . . . . . . 5691 1 621 . 1 1 52 52 GLY HA2 H 1 4.528 0.02 . 2 . . . . . . . . 5691 1 622 . 1 1 52 52 GLY HA3 H 1 3.752 0.02 . 2 . . . . . . . . 5691 1 623 . 1 1 52 52 GLY C C 13 174.573 0.15 . 1 . . . . . . . . 5691 1 624 . 1 1 52 52 GLY CA C 13 44.452 0.15 . 1 . . . . . . . . 5691 1 625 . 1 1 52 52 GLY N N 15 117.456 0.15 . 1 . . . . . . . . 5691 1 626 . 1 1 53 53 ASP H H 1 7.954 0.02 . 1 . . . . . . . . 5691 1 627 . 1 1 53 53 ASP HA H 1 4.536 0.02 . 1 . . . . . . . . 5691 1 628 . 1 1 53 53 ASP HB2 H 1 2.817 0.02 . 2 . . . . . . . . 5691 1 629 . 1 1 53 53 ASP HB3 H 1 2.523 0.02 . 2 . . . . . . . . 5691 1 630 . 1 1 53 53 ASP C C 13 174.696 0.15 . 1 . . . . . . . . 5691 1 631 . 1 1 53 53 ASP CA C 13 55.497 0.15 . 1 . . . . . . . . 5691 1 632 . 1 1 53 53 ASP CB C 13 41.271 0.15 . 1 . . . . . . . . 5691 1 633 . 1 1 53 53 ASP N N 15 121.721 0.15 . 1 . . . . . . . . 5691 1 634 . 1 1 54 54 ILE H H 1 8.476 0.02 . 1 . . . . . . . . 5691 1 635 . 1 1 54 54 ILE HA H 1 4.88 0.02 . 1 . . . . . . . . 5691 1 636 . 1 1 54 54 ILE HB H 1 1.855 0.02 . 1 . . . . . . . . 5691 1 637 . 1 1 54 54 ILE HG12 H 1 1.557 0.02 . 2 . . . . . . . . 5691 1 638 . 1 1 54 54 ILE HG13 H 1 1.263 0.02 . 2 . . . . . . . . 5691 1 639 . 1 1 54 54 ILE HG21 H 1 0.796 0.02 . 1 . . . . . . . . 5691 1 640 . 1 1 54 54 ILE HG22 H 1 0.796 0.02 . 1 . . . . . . . . 5691 1 641 . 1 1 54 54 ILE HG23 H 1 0.796 0.02 . 1 . . . . . . . . 5691 1 642 . 1 1 54 54 ILE HD11 H 1 0.776 0.02 . 1 . . . . . . . . 5691 1 643 . 1 1 54 54 ILE HD12 H 1 0.776 0.02 . 1 . . . . . . . . 5691 1 644 . 1 1 54 54 ILE HD13 H 1 0.776 0.02 . 1 . . . . . . . . 5691 1 645 . 1 1 54 54 ILE C C 13 176.142 0.15 . 1 . . . . . . . . 5691 1 646 . 1 1 54 54 ILE CA C 13 59.173 0.15 . 1 . . . . . . . . 5691 1 647 . 1 1 54 54 ILE CB C 13 37.734 0.15 . 1 . . . . . . . . 5691 1 648 . 1 1 54 54 ILE CG1 C 13 27.354 0.15 . 1 . . . . . . . . 5691 1 649 . 1 1 54 54 ILE CG2 C 13 17.671 0.15 . 1 . . . . . . . . 5691 1 650 . 1 1 54 54 ILE CD1 C 13 11.321 0.15 . 1 . . . . . . . . 5691 1 651 . 1 1 54 54 ILE N N 15 120.279 0.15 . 1 . . . . . . . . 5691 1 652 . 1 1 55 55 LEU H H 1 9.307 0.02 . 1 . . . . . . . . 5691 1 653 . 1 1 55 55 LEU HA H 1 4.721 0.02 . 1 . . . . . . . . 5691 1 654 . 1 1 55 55 LEU HB2 H 1 1.465 0.02 . 2 . . . . . . . . 5691 1 655 . 1 1 55 55 LEU HB3 H 1 1.464 0.02 . 2 . . . . . . . . 5691 1 656 . 1 1 55 55 LEU HG H 1 1.573 0.02 . 1 . . . . . . . . 5691 1 657 . 1 1 55 55 LEU HD21 H 1 0.813 0.02 . 1 . . . . . . . . 5691 1 658 . 1 1 55 55 LEU HD22 H 1 0.813 0.02 . 1 . . . . . . . . 5691 1 659 . 1 1 55 55 LEU HD23 H 1 0.813 0.02 . 1 . . . . . . . . 5691 1 660 . 1 1 55 55 LEU HD11 H 1 0.705 0.02 . 1 . . . . . . . . 5691 1 661 . 1 1 55 55 LEU HD12 H 1 0.705 0.02 . 1 . . . . . . . . 5691 1 662 . 1 1 55 55 LEU HD13 H 1 0.705 0.02 . 1 . . . . . . . . 5691 1 663 . 1 1 55 55 LEU C C 13 175.099 0.15 . 1 . . . . . . . . 5691 1 664 . 1 1 55 55 LEU CA C 13 52.648 0.15 . 1 . . . . . . . . 5691 1 665 . 1 1 55 55 LEU CB C 13 44.349 0.15 . 1 . . . . . . . . 5691 1 666 . 1 1 55 55 LEU CG C 13 27.137 0.15 . 1 . . . . . . . . 5691 1 667 . 1 1 55 55 LEU CD2 C 13 23.156 0.15 . 1 . . . . . . . . 5691 1 668 . 1 1 55 55 LEU CD1 C 13 26.287 0.15 . 1 . . . . . . . . 5691 1 669 . 1 1 55 55 LEU N N 15 128.434 0.15 . 1 . . . . . . . . 5691 1 670 . 1 1 56 56 ILE H H 1 8.402 0.02 . 1 . . . . . . . . 5691 1 671 . 1 1 56 56 ILE HA H 1 4.347 0.02 . 1 . . . . . . . . 5691 1 672 . 1 1 56 56 ILE HB H 1 1.86 0.02 . 1 . . . . . . . . 5691 1 673 . 1 1 56 56 ILE HG12 H 1 1.347 0.02 . 2 . . . . . . . . 5691 1 674 . 1 1 56 56 ILE HG13 H 1 1.279 0.02 . 2 . . . . . . . . 5691 1 675 . 1 1 56 56 ILE HG21 H 1 0.607 0.02 . 1 . . . . . . . . 5691 1 676 . 1 1 56 56 ILE HG22 H 1 0.607 0.02 . 1 . . . . . . . . 5691 1 677 . 1 1 56 56 ILE HG23 H 1 0.607 0.02 . 1 . . . . . . . . 5691 1 678 . 1 1 56 56 ILE HD11 H 1 0.626 0.02 . 1 . . . . . . . . 5691 1 679 . 1 1 56 56 ILE HD12 H 1 0.626 0.02 . 1 . . . . . . . . 5691 1 680 . 1 1 56 56 ILE HD13 H 1 0.626 0.02 . 1 . . . . . . . . 5691 1 681 . 1 1 56 56 ILE C C 13 176.007 0.15 . 1 . . . . . . . . 5691 1 682 . 1 1 56 56 ILE CA C 13 59.068 0.15 . 1 . . . . . . . . 5691 1 683 . 1 1 56 56 ILE CB C 13 36.368 0.15 . 1 . . . . . . . . 5691 1 684 . 1 1 56 56 ILE CG1 C 13 26.632 0.15 . 1 . . . . . . . . 5691 1 685 . 1 1 56 56 ILE CG2 C 13 17.48 0.15 . 1 . . . . . . . . 5691 1 686 . 1 1 56 56 ILE CD1 C 13 10.111 0.15 . 1 . . . . . . . . 5691 1 687 . 1 1 56 56 ILE N N 15 120.263 0.15 . 1 . . . . . . . . 5691 1 688 . 1 1 57 57 LEU H H 1 8.864 0.02 . 1 . . . . . . . . 5691 1 689 . 1 1 57 57 LEU HA H 1 4.488 0.02 . 1 . . . . . . . . 5691 1 690 . 1 1 57 57 LEU HB2 H 1 1.549 0.02 . 2 . . . . . . . . 5691 1 691 . 1 1 57 57 LEU HB3 H 1 1.447 0.02 . 2 . . . . . . . . 5691 1 692 . 1 1 57 57 LEU HG H 1 1.628 0.02 . 1 . . . . . . . . 5691 1 693 . 1 1 57 57 LEU HD21 H 1 0.729 0.02 . 1 . . . . . . . . 5691 1 694 . 1 1 57 57 LEU HD22 H 1 0.729 0.02 . 1 . . . . . . . . 5691 1 695 . 1 1 57 57 LEU HD23 H 1 0.729 0.02 . 1 . . . . . . . . 5691 1 696 . 1 1 57 57 LEU HD11 H 1 0.737 0.02 . 1 . . . . . . . . 5691 1 697 . 1 1 57 57 LEU HD12 H 1 0.737 0.02 . 1 . . . . . . . . 5691 1 698 . 1 1 57 57 LEU HD13 H 1 0.737 0.02 . 1 . . . . . . . . 5691 1 699 . 1 1 57 57 LEU C C 13 175.979 0.15 . 1 . . . . . . . . 5691 1 700 . 1 1 57 57 LEU CA C 13 53.884 0.15 . 1 . . . . . . . . 5691 1 701 . 1 1 57 57 LEU CB C 13 42.491 0.15 . 1 . . . . . . . . 5691 1 702 . 1 1 57 57 LEU CG C 13 27.046 0.15 . 1 . . . . . . . . 5691 1 703 . 1 1 57 57 LEU CD2 C 13 23.662 0.15 . 1 . . . . . . . . 5691 1 704 . 1 1 57 57 LEU CD1 C 13 26.42 0.15 . 1 . . . . . . . . 5691 1 705 . 1 1 57 57 LEU N N 15 129.019 0.15 . 1 . . . . . . . . 5691 1 706 . 1 1 58 58 ARG H H 1 8.494 0.02 . 1 . . . . . . . . 5691 1 707 . 1 1 58 58 ARG HA H 1 4.594 0.02 . 1 . . . . . . . . 5691 1 708 . 1 1 58 58 ARG HB2 H 1 1.919 0.02 . 2 . . . . . . . . 5691 1 709 . 1 1 58 58 ARG HB3 H 1 1.689 0.02 . 2 . . . . . . . . 5691 1 710 . 1 1 58 58 ARG HG2 H 1 1.615 0.02 . 2 . . . . . . . . 5691 1 711 . 1 1 58 58 ARG HG3 H 1 1.546 0.02 . 2 . . . . . . . . 5691 1 712 . 1 1 58 58 ARG HD2 H 1 3.148 0.02 . 1 . . . . . . . . 5691 1 713 . 1 1 58 58 ARG HD3 H 1 3.148 0.02 . 1 . . . . . . . . 5691 1 714 . 1 1 58 58 ARG C C 13 176.421 0.15 . 1 . . . . . . . . 5691 1 715 . 1 1 58 58 ARG CA C 13 55.408 0.15 . 1 . . . . . . . . 5691 1 716 . 1 1 58 58 ARG CB C 13 31.915 0.15 . 1 . . . . . . . . 5691 1 717 . 1 1 58 58 ARG CG C 13 27.742 0.15 . 1 . . . . . . . . 5691 1 718 . 1 1 58 58 ARG CD C 13 43.197 0.15 . 1 . . . . . . . . 5691 1 719 . 1 1 58 58 ARG N N 15 121.082 0.15 . 1 . . . . . . . . 5691 1 720 . 1 1 59 59 GLU H H 1 8.801 0.02 . 1 . . . . . . . . 5691 1 721 . 1 1 59 59 GLU HA H 1 4.444 0.02 . 1 . . . . . . . . 5691 1 722 . 1 1 59 59 GLU HB2 H 1 2.169 0.02 . 2 . . . . . . . . 5691 1 723 . 1 1 59 59 GLU HB3 H 1 2.089 0.02 . 2 . . . . . . . . 5691 1 724 . 1 1 59 59 GLU HG2 H 1 2.328 0.02 . 2 . . . . . . . . 5691 1 725 . 1 1 59 59 GLU HG3 H 1 2.329 0.02 . 2 . . . . . . . . 5691 1 726 . 1 1 59 59 GLU C C 13 176.856 0.15 . 1 . . . . . . . . 5691 1 727 . 1 1 59 59 GLU CA C 13 56.873 0.15 . 1 . . . . . . . . 5691 1 728 . 1 1 59 59 GLU CB C 13 30.301 0.15 . 1 . . . . . . . . 5691 1 729 . 1 1 59 59 GLU CG C 13 36.171 0.15 . 1 . . . . . . . . 5691 1 730 . 1 1 59 59 GLU N N 15 121.632 0.15 . 1 . . . . . . . . 5691 1 731 . 1 1 60 60 THR H H 1 8.298 0.02 . 1 . . . . . . . . 5691 1 732 . 1 1 60 60 THR HA H 1 4.3 0.02 . 1 . . . . . . . . 5691 1 733 . 1 1 60 60 THR HB H 1 4.324 0.02 . 1 . . . . . . . . 5691 1 734 . 1 1 60 60 THR HG21 H 1 1.157 0.02 . 1 . . . . . . . . 5691 1 735 . 1 1 60 60 THR HG22 H 1 1.157 0.02 . 1 . . . . . . . . 5691 1 736 . 1 1 60 60 THR HG23 H 1 1.157 0.02 . 1 . . . . . . . . 5691 1 737 . 1 1 60 60 THR C C 13 174.511 0.15 . 1 . . . . . . . . 5691 1 738 . 1 1 60 60 THR CA C 13 62.009 0.15 . 1 . . . . . . . . 5691 1 739 . 1 1 60 60 THR CB C 13 69.435 0.15 . 1 . . . . . . . . 5691 1 740 . 1 1 60 60 THR CG2 C 13 21.886 0.15 . 1 . . . . . . . . 5691 1 741 . 1 1 60 60 THR N N 15 112.442 0.15 . 1 . . . . . . . . 5691 1 742 . 1 1 61 61 GLU H H 1 8.337 0.02 . 1 . . . . . . . . 5691 1 743 . 1 1 61 61 GLU HA H 1 4.316 0.02 . 1 . . . . . . . . 5691 1 744 . 1 1 61 61 GLU HB2 H 1 2.107 0.02 . 2 . . . . . . . . 5691 1 745 . 1 1 61 61 GLU HB3 H 1 2.012 0.02 . 2 . . . . . . . . 5691 1 746 . 1 1 61 61 GLU HG2 H 1 2.295 0.02 . 1 . . . . . . . . 5691 1 747 . 1 1 61 61 GLU HG3 H 1 2.295 0.02 . 1 . . . . . . . . 5691 1 748 . 1 1 61 61 GLU C C 13 176.819 0.15 . 1 . . . . . . . . 5691 1 749 . 1 1 61 61 GLU CA C 13 56.973 0.15 . 1 . . . . . . . . 5691 1 750 . 1 1 61 61 GLU CB C 13 30.325 0.15 . 1 . . . . . . . . 5691 1 751 . 1 1 61 61 GLU CG C 13 36.351 0.15 . 1 . . . . . . . . 5691 1 752 . 1 1 61 61 GLU N N 15 121.796 0.15 . 1 . . . . . . . . 5691 1 753 . 1 1 62 62 ARG H H 1 8.393 0.02 . 1 . . . . . . . . 5691 1 754 . 1 1 62 62 ARG HA H 1 4.217 0.02 . 1 . . . . . . . . 5691 1 755 . 1 1 62 62 ARG HB2 H 1 1.841 0.02 . 2 . . . . . . . . 5691 1 756 . 1 1 62 62 ARG HB3 H 1 1.845 0.02 . 2 . . . . . . . . 5691 1 757 . 1 1 62 62 ARG HG2 H 1 1.675 0.02 . 2 . . . . . . . . 5691 1 758 . 1 1 62 62 ARG HG3 H 1 1.641 0.02 . 2 . . . . . . . . 5691 1 759 . 1 1 62 62 ARG HD2 H 1 3.208 0.02 . 2 . . . . . . . . 5691 1 760 . 1 1 62 62 ARG HD3 H 1 3.21 0.02 . 2 . . . . . . . . 5691 1 761 . 1 1 62 62 ARG C C 13 176.649 0.15 . 1 . . . . . . . . 5691 1 762 . 1 1 62 62 ARG CA C 13 57.138 0.15 . 1 . . . . . . . . 5691 1 763 . 1 1 62 62 ARG CB C 13 30.599 0.15 . 1 . . . . . . . . 5691 1 764 . 1 1 62 62 ARG CG C 13 27.221 0.15 . 1 . . . . . . . . 5691 1 765 . 1 1 62 62 ARG CD C 13 43.358 0.15 . 1 . . . . . . . . 5691 1 766 . 1 1 62 62 ARG N N 15 121.355 0.15 . 1 . . . . . . . . 5691 1 767 . 1 1 63 63 GLU H H 1 8.346 0.02 . 1 . . . . . . . . 5691 1 768 . 1 1 63 63 GLU HA H 1 4.293 0.02 . 1 . . . . . . . . 5691 1 769 . 1 1 63 63 GLU HB2 H 1 2.017 0.02 . 1 . . . . . . . . 5691 1 770 . 1 1 63 63 GLU HB3 H 1 2.017 0.02 . 1 . . . . . . . . 5691 1 771 . 1 1 63 63 GLU HG2 H 1 2.286 0.02 . 1 . . . . . . . . 5691 1 772 . 1 1 63 63 GLU HG3 H 1 2.286 0.02 . 1 . . . . . . . . 5691 1 773 . 1 1 63 63 GLU C C 13 176.432 0.15 . 1 . . . . . . . . 5691 1 774 . 1 1 63 63 GLU CA C 13 56.754 0.15 . 1 . . . . . . . . 5691 1 775 . 1 1 63 63 GLU CB C 13 30.492 0.15 . 1 . . . . . . . . 5691 1 776 . 1 1 63 63 GLU CG C 13 36.538 0.15 . 1 . . . . . . . . 5691 1 777 . 1 1 63 63 GLU N N 15 120.758 0.15 . 1 . . . . . . . . 5691 1 778 . 1 1 64 64 ALA H H 1 8.291 0.02 . 1 . . . . . . . . 5691 1 779 . 1 1 64 64 ALA HA H 1 4.279 0.02 . 1 . . . . . . . . 5691 1 780 . 1 1 64 64 ALA HB1 H 1 1.375 0.02 . 1 . . . . . . . . 5691 1 781 . 1 1 64 64 ALA HB2 H 1 1.375 0.02 . 1 . . . . . . . . 5691 1 782 . 1 1 64 64 ALA HB3 H 1 1.375 0.02 . 1 . . . . . . . . 5691 1 783 . 1 1 64 64 ALA C C 13 177.903 0.15 . 1 . . . . . . . . 5691 1 784 . 1 1 64 64 ALA CA C 13 52.875 0.15 . 1 . . . . . . . . 5691 1 785 . 1 1 64 64 ALA CB C 13 19.185 0.15 . 1 . . . . . . . . 5691 1 786 . 1 1 64 64 ALA N N 15 124.715 0.15 . 1 . . . . . . . . 5691 1 787 . 1 1 65 65 ARG H H 1 8.242 0.02 . 1 . . . . . . . . 5691 1 788 . 1 1 65 65 ARG HA H 1 4.271 0.02 . 1 . . . . . . . . 5691 1 789 . 1 1 65 65 ARG HB2 H 1 1.842 0.02 . 2 . . . . . . . . 5691 1 790 . 1 1 65 65 ARG HB3 H 1 1.713 0.02 . 2 . . . . . . . . 5691 1 791 . 1 1 65 65 ARG HG2 H 1 1.85 0.02 . 2 . . . . . . . . 5691 1 792 . 1 1 65 65 ARG HG3 H 1 1.648 0.02 . 2 . . . . . . . . 5691 1 793 . 1 1 65 65 ARG HD2 H 1 3.219 0.02 . 2 . . . . . . . . 5691 1 794 . 1 1 65 65 ARG HD3 H 1 3.211 0.02 . 2 . . . . . . . . 5691 1 795 . 1 1 65 65 ARG C C 13 176.649 0.15 . 1 . . . . . . . . 5691 1 796 . 1 1 65 65 ARG CA C 13 56.659 0.15 . 1 . . . . . . . . 5691 1 797 . 1 1 65 65 ARG CB C 13 30.936 0.15 . 1 . . . . . . . . 5691 1 798 . 1 1 65 65 ARG CG C 13 27.324 0.15 . 1 . . . . . . . . 5691 1 799 . 1 1 65 65 ARG CD C 13 43.38 0.15 . 1 . . . . . . . . 5691 1 800 . 1 1 65 65 ARG N N 15 119.883 0.15 . 1 . . . . . . . . 5691 1 801 . 1 1 66 66 GLU H H 1 8.426 0.02 . 1 . . . . . . . . 5691 1 802 . 1 1 66 66 GLU HA H 1 4.377 0.02 . 1 . . . . . . . . 5691 1 803 . 1 1 66 66 GLU HB2 H 1 2.003 0.02 . 1 . . . . . . . . 5691 1 804 . 1 1 66 66 GLU HB3 H 1 2.003 0.02 . 1 . . . . . . . . 5691 1 805 . 1 1 66 66 GLU HG2 H 1 2.226 0.02 . 1 . . . . . . . . 5691 1 806 . 1 1 66 66 GLU HG3 H 1 2.226 0.02 . 1 . . . . . . . . 5691 1 807 . 1 1 66 66 GLU C C 13 176.498 0.15 . 1 . . . . . . . . 5691 1 808 . 1 1 66 66 GLU CA C 13 56.875 0.15 . 1 . . . . . . . . 5691 1 809 . 1 1 66 66 GLU CB C 13 30.425 0.15 . 1 . . . . . . . . 5691 1 810 . 1 1 66 66 GLU CG C 13 36.33 0.15 . 1 . . . . . . . . 5691 1 811 . 1 1 66 66 GLU N N 15 121.961 0.15 . 1 . . . . . . . . 5691 1 812 . 1 1 67 67 ILE H H 1 8.332 0.02 . 1 . . . . . . . . 5691 1 813 . 1 1 67 67 ILE HA H 1 4.166 0.02 . 1 . . . . . . . . 5691 1 814 . 1 1 67 67 ILE HB H 1 1.871 0.02 . 1 . . . . . . . . 5691 1 815 . 1 1 67 67 ILE HG12 H 1 1.493 0.02 . 2 . . . . . . . . 5691 1 816 . 1 1 67 67 ILE HG13 H 1 1.156 0.02 . 2 . . . . . . . . 5691 1 817 . 1 1 67 67 ILE HG21 H 1 0.909 0.02 . 1 . . . . . . . . 5691 1 818 . 1 1 67 67 ILE HG22 H 1 0.909 0.02 . 1 . . . . . . . . 5691 1 819 . 1 1 67 67 ILE HG23 H 1 0.909 0.02 . 1 . . . . . . . . 5691 1 820 . 1 1 67 67 ILE HD11 H 1 0.815 0.02 . 1 . . . . . . . . 5691 1 821 . 1 1 67 67 ILE HD12 H 1 0.815 0.02 . 1 . . . . . . . . 5691 1 822 . 1 1 67 67 ILE HD13 H 1 0.815 0.02 . 1 . . . . . . . . 5691 1 823 . 1 1 67 67 ILE C C 13 176.304 0.15 . 1 . . . . . . . . 5691 1 824 . 1 1 67 67 ILE CA C 13 61.465 0.15 . 1 . . . . . . . . 5691 1 825 . 1 1 67 67 ILE CB C 13 38.961 0.15 . 1 . . . . . . . . 5691 1 826 . 1 1 67 67 ILE CG1 C 13 27.484 0.15 . 1 . . . . . . . . 5691 1 827 . 1 1 67 67 ILE CG2 C 13 17.747 0.15 . 1 . . . . . . . . 5691 1 828 . 1 1 67 67 ILE CD1 C 13 13.336 0.15 . 1 . . . . . . . . 5691 1 829 . 1 1 67 67 ILE N N 15 122.51 0.15 . 1 . . . . . . . . 5691 1 830 . 1 1 68 68 LYS H H 1 8.444 0.02 . 1 . . . . . . . . 5691 1 831 . 1 1 68 68 LYS HA H 1 4.35 0.02 . 1 . . . . . . . . 5691 1 832 . 1 1 68 68 LYS HB2 H 1 1.825 0.02 . 2 . . . . . . . . 5691 1 833 . 1 1 68 68 LYS HB3 H 1 1.819 0.02 . 2 . . . . . . . . 5691 1 834 . 1 1 68 68 LYS HG2 H 1 1.482 0.02 . 2 . . . . . . . . 5691 1 835 . 1 1 68 68 LYS HG3 H 1 1.434 0.02 . 2 . . . . . . . . 5691 1 836 . 1 1 68 68 LYS HD2 H 1 1.678 0.02 . 1 . . . . . . . . 5691 1 837 . 1 1 68 68 LYS HD3 H 1 1.678 0.02 . 1 . . . . . . . . 5691 1 838 . 1 1 68 68 LYS HE2 H 1 2.979 0.02 . 2 . . . . . . . . 5691 1 839 . 1 1 68 68 LYS HE3 H 1 2.981 0.02 . 2 . . . . . . . . 5691 1 840 . 1 1 68 68 LYS C C 13 176.883 0.15 . 1 . . . . . . . . 5691 1 841 . 1 1 68 68 LYS CA C 13 56.866 0.15 . 1 . . . . . . . . 5691 1 842 . 1 1 68 68 LYS CB C 13 33.068 0.15 . 1 . . . . . . . . 5691 1 843 . 1 1 68 68 LYS CG C 13 24.936 0.15 . 1 . . . . . . . . 5691 1 844 . 1 1 68 68 LYS CD C 13 29.119 0.15 . 1 . . . . . . . . 5691 1 845 . 1 1 68 68 LYS CE C 13 41.916 0.15 . 1 . . . . . . . . 5691 1 846 . 1 1 68 68 LYS N N 15 124.586 0.15 . 1 . . . . . . . . 5691 1 847 . 1 1 69 69 SER H H 1 8.317 0.02 . 1 . . . . . . . . 5691 1 848 . 1 1 69 69 SER HA H 1 4.352 0.02 . 1 . . . . . . . . 5691 1 849 . 1 1 69 69 SER HB2 H 1 3.884 0.02 . 2 . . . . . . . . 5691 1 850 . 1 1 69 69 SER HB3 H 1 3.863 0.02 . 2 . . . . . . . . 5691 1 851 . 1 1 69 69 SER C C 13 174.934 0.15 . 1 . . . . . . . . 5691 1 852 . 1 1 69 69 SER CA C 13 58.596 0.15 . 1 . . . . . . . . 5691 1 853 . 1 1 69 69 SER CB C 13 63.654 0.15 . 1 . . . . . . . . 5691 1 854 . 1 1 69 69 SER N N 15 116.751 0.15 . 1 . . . . . . . . 5691 1 855 . 1 1 70 70 ARG H H 1 8.459 0.02 . 1 . . . . . . . . 5691 1 856 . 1 1 70 70 ARG HA H 1 4.338 0.02 . 1 . . . . . . . . 5691 1 857 . 1 1 70 70 ARG HB2 H 1 1.917 0.02 . 2 . . . . . . . . 5691 1 858 . 1 1 70 70 ARG HB3 H 1 1.809 0.02 . 2 . . . . . . . . 5691 1 859 . 1 1 70 70 ARG HG2 H 1 1.721 0.02 . 2 . . . . . . . . 5691 1 860 . 1 1 70 70 ARG HG3 H 1 1.659 0.02 . 2 . . . . . . . . 5691 1 861 . 1 1 70 70 ARG HD2 H 1 3.215 0.02 . 1 . . . . . . . . 5691 1 862 . 1 1 70 70 ARG HD3 H 1 3.215 0.02 . 1 . . . . . . . . 5691 1 863 . 1 1 70 70 ARG C C 13 176.801 0.15 . 1 . . . . . . . . 5691 1 864 . 1 1 70 70 ARG CA C 13 56.783 0.15 . 1 . . . . . . . . 5691 1 865 . 1 1 70 70 ARG CB C 13 30.656 0.15 . 1 . . . . . . . . 5691 1 866 . 1 1 70 70 ARG CG C 13 27.23 0.15 . 1 . . . . . . . . 5691 1 867 . 1 1 70 70 ARG CD C 13 43.484 0.15 . 1 . . . . . . . . 5691 1 868 . 1 1 70 70 ARG N N 15 123.581 0.15 . 1 . . . . . . . . 5691 1 869 . 1 1 71 71 ARG H H 1 8.315 0.02 . 1 . . . . . . . . 5691 1 870 . 1 1 71 71 ARG HA H 1 4.264 0.02 . 1 . . . . . . . . 5691 1 871 . 1 1 71 71 ARG HB2 H 1 1.829 0.02 . 2 . . . . . . . . 5691 1 872 . 1 1 71 71 ARG HB3 H 1 1.782 0.02 . 2 . . . . . . . . 5691 1 873 . 1 1 71 71 ARG HG2 H 1 1.651 0.02 . 1 . . . . . . . . 5691 1 874 . 1 1 71 71 ARG HG3 H 1 1.651 0.02 . 1 . . . . . . . . 5691 1 875 . 1 1 71 71 ARG HD2 H 1 3.183 0.02 . 1 . . . . . . . . 5691 1 876 . 1 1 71 71 ARG HD3 H 1 3.183 0.02 . 1 . . . . . . . . 5691 1 877 . 1 1 71 71 ARG C C 13 176.372 0.15 . 1 . . . . . . . . 5691 1 878 . 1 1 71 71 ARG CA C 13 56.722 0.15 . 1 . . . . . . . . 5691 1 879 . 1 1 71 71 ARG CB C 13 30.672 0.15 . 1 . . . . . . . . 5691 1 880 . 1 1 71 71 ARG CG C 13 27.242 0.15 . 1 . . . . . . . . 5691 1 881 . 1 1 71 71 ARG CD C 13 43.324 0.15 . 1 . . . . . . . . 5691 1 882 . 1 1 71 71 ARG N N 15 121.967 0.15 . 1 . . . . . . . . 5691 1 883 . 1 1 72 72 ALA H H 1 8.272 0.02 . 1 . . . . . . . . 5691 1 884 . 1 1 72 72 ALA HA H 1 4.246 0.02 . 1 . . . . . . . . 5691 1 885 . 1 1 72 72 ALA HB1 H 1 1.407 0.02 . 1 . . . . . . . . 5691 1 886 . 1 1 72 72 ALA HB2 H 1 1.407 0.02 . 1 . . . . . . . . 5691 1 887 . 1 1 72 72 ALA HB3 H 1 1.407 0.02 . 1 . . . . . . . . 5691 1 888 . 1 1 72 72 ALA C C 13 177.951 0.15 . 1 . . . . . . . . 5691 1 889 . 1 1 72 72 ALA CA C 13 52.909 0.15 . 1 . . . . . . . . 5691 1 890 . 1 1 72 72 ALA CB C 13 19.036 0.15 . 1 . . . . . . . . 5691 1 891 . 1 1 72 72 ALA N N 15 124.828 0.15 . 1 . . . . . . . . 5691 1 892 . 1 1 73 73 ALA H H 1 8.239 0.02 . 5 . . . . . . . . 5691 1 893 . 1 1 73 73 ALA HA H 1 4.234 0.02 . 5 . . . . . . . . 5691 1 894 . 1 1 73 73 ALA HB1 H 1 1.404 0.02 . 5 . . . . . . . . 5691 1 895 . 1 1 73 73 ALA HB2 H 1 1.404 0.02 . 5 . . . . . . . . 5691 1 896 . 1 1 73 73 ALA HB3 H 1 1.404 0.02 . 5 . . . . . . . . 5691 1 897 . 1 1 73 73 ALA C C 13 177.933 0.15 . 5 . . . . . . . . 5691 1 898 . 1 1 73 73 ALA CA C 13 52.862 0.15 . 5 . . . . . . . . 5691 1 899 . 1 1 73 73 ALA CB C 13 18.995 0.15 . 5 . . . . . . . . 5691 1 900 . 1 1 73 73 ALA N N 15 123.047 0.15 . 5 . . . . . . . . 5691 1 901 . 1 1 74 74 ALA H H 1 8.152 0.02 . 5 . . . . . . . . 5691 1 902 . 1 1 74 74 ALA HA H 1 4.253 0.02 . 5 . . . . . . . . 5691 1 903 . 1 1 74 74 ALA HB1 H 1 1.4 0.02 . 5 . . . . . . . . 5691 1 904 . 1 1 74 74 ALA HB2 H 1 1.4 0.02 . 5 . . . . . . . . 5691 1 905 . 1 1 74 74 ALA HB3 H 1 1.4 0.02 . 5 . . . . . . . . 5691 1 906 . 1 1 74 74 ALA C C 13 177.978 0.15 . 5 . . . . . . . . 5691 1 907 . 1 1 74 74 ALA CA C 13 52.767 0.15 . 5 . . . . . . . . 5691 1 908 . 1 1 74 74 ALA CB C 13 18.996 0.15 . 5 . . . . . . . . 5691 1 909 . 1 1 74 74 ALA N N 15 122.406 0.15 . 5 . . . . . . . . 5691 1 910 . 1 1 75 75 LEU H H 1 8.051 0.02 . 1 . . . . . . . . 5691 1 911 . 1 1 75 75 LEU HA H 1 4.262 0.02 . 1 . . . . . . . . 5691 1 912 . 1 1 75 75 LEU HB2 H 1 1.62 0.02 . 2 . . . . . . . . 5691 1 913 . 1 1 75 75 LEU HB3 H 1 1.52 0.02 . 2 . . . . . . . . 5691 1 914 . 1 1 75 75 LEU HG H 1 1.614 0.02 . 1 . . . . . . . . 5691 1 915 . 1 1 75 75 LEU HD21 H 1 0.839 0.02 . 1 . . . . . . . . 5691 1 916 . 1 1 75 75 LEU HD22 H 1 0.839 0.02 . 1 . . . . . . . . 5691 1 917 . 1 1 75 75 LEU HD23 H 1 0.839 0.02 . 1 . . . . . . . . 5691 1 918 . 1 1 75 75 LEU HD11 H 1 0.897 0.02 . 1 . . . . . . . . 5691 1 919 . 1 1 75 75 LEU HD12 H 1 0.897 0.02 . 1 . . . . . . . . 5691 1 920 . 1 1 75 75 LEU HD13 H 1 0.897 0.02 . 1 . . . . . . . . 5691 1 921 . 1 1 75 75 LEU C C 13 177.473 0.15 . 1 . . . . . . . . 5691 1 922 . 1 1 75 75 LEU CA C 13 55.32 0.15 . 1 . . . . . . . . 5691 1 923 . 1 1 75 75 LEU CB C 13 42.333 0.15 . 1 . . . . . . . . 5691 1 924 . 1 1 75 75 LEU CG C 13 27.061 0.15 . 1 . . . . . . . . 5691 1 925 . 1 1 75 75 LEU CD2 C 13 23.401 0.15 . 1 . . . . . . . . 5691 1 926 . 1 1 75 75 LEU CD1 C 13 24.996 0.15 . 1 . . . . . . . . 5691 1 927 . 1 1 75 75 LEU N N 15 120.458 0.15 . 1 . . . . . . . . 5691 1 928 . 1 1 76 76 GLU H H 1 8.171 0.02 . 1 . . . . . . . . 5691 1 929 . 1 1 76 76 GLU HA H 1 4.184 0.02 . 1 . . . . . . . . 5691 1 930 . 1 1 76 76 GLU HB2 H 1 1.887 0.02 . 2 . . . . . . . . 5691 1 931 . 1 1 76 76 GLU HB3 H 1 1.899 0.02 . 2 . . . . . . . . 5691 1 932 . 1 1 76 76 GLU HG2 H 1 2.208 0.02 . 2 . . . . . . . . 5691 1 933 . 1 1 76 76 GLU HG3 H 1 2.144 0.02 . 2 . . . . . . . . 5691 1 934 . 1 1 76 76 GLU C C 13 176.224 0.15 . 1 . . . . . . . . 5691 1 935 . 1 1 76 76 GLU CA C 13 56.588 0.15 . 1 . . . . . . . . 5691 1 936 . 1 1 76 76 GLU CB C 13 30.251 0.15 . 1 . . . . . . . . 5691 1 937 . 1 1 76 76 GLU CG C 13 36.088 0.15 . 1 . . . . . . . . 5691 1 938 . 1 1 76 76 GLU N N 15 120.91 0.15 . 1 . . . . . . . . 5691 1 939 . 1 1 77 77 HIS H H 1 8.287 0.05 . 1 . . . . . . . . 5691 1 940 . 1 1 77 77 HIS HA H 1 4.596 0.05 . 1 . . . . . . . . 5691 1 941 . 1 1 77 77 HIS HB2 H 1 3.129 0.05 . 1 . . . . . . . . 5691 1 942 . 1 1 77 77 HIS HB3 H 1 3.129 0.05 . 1 . . . . . . . . 5691 1 943 . 1 1 77 77 HIS C C 13 173.835 0.15 . 1 . . . . . . . . 5691 1 944 . 1 1 77 77 HIS CA C 13 55.914 0.15 . 1 . . . . . . . . 5691 1 945 . 1 1 77 77 HIS CB C 13 30.132 0.15 . 1 . . . . . . . . 5691 1 946 . 1 1 77 77 HIS N N 15 119.667 0.15 . 1 . . . . . . . . 5691 1 947 . 1 1 78 78 HIS H H 1 8.172 0.05 . 1 . . . . . . . . 5691 1 948 . 1 1 78 78 HIS HA H 1 4.425 0.05 . 1 . . . . . . . . 5691 1 949 . 1 1 78 78 HIS C C 13 179.033 0.15 . 1 . . . . . . . . 5691 1 950 . 1 1 78 78 HIS CA C 13 57.24 0.15 . 1 . . . . . . . . 5691 1 951 . 1 1 78 78 HIS CB C 13 30.154 0.15 . 1 . . . . . . . . 5691 1 952 . 1 1 78 78 HIS N N 15 125.409 0.15 . 1 . . . . . . . . 5691 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 901 5691 1 1 892 5691 1 2 902 5691 1 2 893 5691 1 3 905 5691 1 3 904 5691 1 3 903 5691 1 3 896 5691 1 3 895 5691 1 3 894 5691 1 4 906 5691 1 4 897 5691 1 5 907 5691 1 5 898 5691 1 6 908 5691 1 6 899 5691 1 7 909 5691 1 7 900 5691 1 stop_ save_ ######################## # Coupling constants # ######################## save_JR19_JNH_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode JR19_JNH_1 _Coupling_constant_list.Entry_ID 5691 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 750 _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 . 5691 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 4 4 ASP H H 1 . . 1 1 4 4 ASP HA H 1 . 6.4121 . . 1.5 . . . . . . . . . . . 5691 1 2 3JHNHA . 1 1 5 5 GLU H H 1 . . 1 1 5 5 GLU HA H 1 . 6.3676 . . 1.5 . . . . . . . . . . . 5691 1 3 3JHNHA . 1 1 7 7 TYR H H 1 . . 1 1 7 7 TYR HA H 1 . 7.6814 . . 1.5 . . . . . . . . . . . 5691 1 4 3JHNHA . 1 1 9 9 ALA H H 1 . . 1 1 9 9 ALA HA H 1 . 7.9562 . . 1.5 . . . . . . . . . . . 5691 1 5 3JHNHA . 1 1 11 11 VAL H H 1 . . 1 1 11 11 VAL HA H 1 . 4.433 . . 1.5 . . . . . . . . . . . 5691 1 6 3JHNHA . 1 1 12 12 ILE H H 1 . . 1 1 12 12 ILE HA H 1 . 9.3657 . . 1.5 . . . . . . . . . . . 5691 1 7 3JHNHA . 1 1 13 13 GLU H H 1 . . 1 1 13 13 GLU HA H 1 . 6.2092 . . 1.5 . . . . . . . . . . . 5691 1 8 3JHNHA . 1 1 15 15 ILE H H 1 . . 1 1 15 15 ILE HA H 1 . 7.4048 . . 1.5 . . . . . . . . . . . 5691 1 9 3JHNHA . 1 1 18 18 THR H H 1 . . 1 1 18 18 THR HA H 1 . 7.3606 . . 1.5 . . . . . . . . . . . 5691 1 10 3JHNHA . 1 1 20 20 THR H H 1 . . 1 1 20 20 THR HA H 1 . 6.104 . . 1.5 . . . . . . . . . . . 5691 1 11 3JHNHA . 1 1 21 21 THR H H 1 . . 1 1 21 21 THR HA H 1 . 7.7158 . . 1.5 . . . . . . . . . . . 5691 1 12 3JHNHA . 1 1 23 23 ASP H H 1 . . 1 1 23 23 ASP HA H 1 . 6.9962 . . 1.5 . . . . . . . . . . . 5691 1 13 3JHNHA . 1 1 24 24 VAL H H 1 . . 1 1 24 24 VAL HA H 1 . 7.6109 . . 1.5 . . . . . . . . . . . 5691 1 14 3JHNHA . 1 1 25 25 THR H H 1 . . 1 1 25 25 THR HA H 1 . 8.4091 . . 1.5 . . . . . . . . . . . 5691 1 15 3JHNHA . 1 1 27 27 VAL H H 1 . . 1 1 27 27 VAL HA H 1 . 8.6001 . . 1.5 . . . . . . . . . . . 5691 1 16 3JHNHA . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS HA H 1 . 8.4782 . . 1.5 . . . . . . . . . . . 5691 1 17 3JHNHA . 1 1 29 29 VAL H H 1 . . 1 1 29 29 VAL HA H 1 . 8.6249 . . 1.5 . . . . . . . . . . . 5691 1 18 3JHNHA . 1 1 30 30 ARG H H 1 . . 1 1 30 30 ARG HA H 1 . 8.5142 . . 1.5 . . . . . . . . . . . 5691 1 19 3JHNHA . 1 1 31 31 ILE H H 1 . . 1 1 31 31 ILE HA H 1 . 4.0022 . . 1.5 . . . . . . . . . . . 5691 1 20 3JHNHA . 1 1 32 32 LEU H H 1 . . 1 1 32 32 LEU HA H 1 . 6.9964 . . 1.5 . . . . . . . . . . . 5691 1 21 3JHNHA . 1 1 33 33 GLU H H 1 . . 1 1 33 33 GLU HA H 1 . 7.1061 . . 1.5 . . . . . . . . . . . 5691 1 22 3JHNHA . 1 1 36 36 ASP H H 1 . . 1 1 36 36 ASP HA H 1 . 7.3292 . . 1.5 . . . . . . . . . . . 5691 1 23 3JHNHA . 1 1 37 37 LYS H H 1 . . 1 1 37 37 LYS HA H 1 . 1.3022 . . 1.5 . . . . . . . . . . . 5691 1 24 3JHNHA . 1 1 40 40 VAL H H 1 . . 1 1 40 40 VAL HA H 1 . 7.9633 . . 1.5 . . . . . . . . . . . 5691 1 25 3JHNHA . 1 1 43 43 ARG H H 1 . . 1 1 43 43 ARG HA H 1 . 6.8454 . . 1.5 . . . . . . . . . . . 5691 1 26 3JHNHA . 1 1 44 44 ASN H H 1 . . 1 1 44 44 ASN HA H 1 . 7.4117 . . 1.5 . . . . . . . . . . . 5691 1 27 3JHNHA . 1 1 45 45 VAL H H 1 . . 1 1 45 45 VAL HA H 1 . 8.0191 . . 1.5 . . . . . . . . . . . 5691 1 28 3JHNHA . 1 1 46 46 ARG H H 1 . . 1 1 46 46 ARG HA H 1 . 8.2328 . . 1.5 . . . . . . . . . . . 5691 1 29 3JHNHA . 1 1 50 50 ARG H H 1 . . 1 1 50 50 ARG HA H 1 . 8.1337 . . 1.5 . . . . . . . . . . . 5691 1 30 3JHNHA . 1 1 53 53 ASP H H 1 . . 1 1 53 53 ASP HA H 1 . 4.0085 . . 1.5 . . . . . . . . . . . 5691 1 31 3JHNHA . 1 1 54 54 ILE H H 1 . . 1 1 54 54 ILE HA H 1 . 7.3989 . . 1.5 . . . . . . . . . . . 5691 1 32 3JHNHA . 1 1 55 55 LEU H H 1 . . 1 1 55 55 LEU HA H 1 . 8.4409 . . 1.5 . . . . . . . . . . . 5691 1 33 3JHNHA . 1 1 56 56 ILE H H 1 . . 1 1 56 56 ILE HA H 1 . 7.5537 . . 1.5 . . . . . . . . . . . 5691 1 34 3JHNHA . 1 1 57 57 LEU H H 1 . . 1 1 57 57 LEU HA H 1 . 7.1476 . . 1.5 . . . . . . . . . . . 5691 1 35 3JHNHA . 1 1 62 62 ARG H H 1 . . 1 1 62 62 ARG HA H 1 . 5.1081 . . 1.5 . . . . . . . . . . . 5691 1 36 3JHNHA . 1 1 65 65 ARG H H 1 . . 1 1 65 65 ARG HA H 1 . 5.5522 . . 1.5 . . . . . . . . . . . 5691 1 37 3JHNHA . 1 1 66 66 GLU H H 1 . . 1 1 66 66 GLU HA H 1 . 4.9678 . . 1.5 . . . . . . . . . . . 5691 1 38 3JHNHA . 1 1 68 68 LYS H H 1 . . 1 1 68 68 LYS HA H 1 . 3.8576 . . 1.5 . . . . . . . . . . . 5691 1 39 3JHNHA . 1 1 69 69 SER H H 1 . . 1 1 69 69 SER HA H 1 . 5.2768 . . 1.5 . . . . . . . . . . . 5691 1 40 3JHNHA . 1 1 70 70 ARG H H 1 . . 1 1 70 70 ARG HA H 1 . 6.7776 . . 1.5 . . . . . . . . . . . 5691 1 41 3JHNHA . 1 1 73 73 ALA H H 1 . . 1 1 73 73 ALA HA H 1 . 4.8617 . . 1.5 . . . . . . . . . . . 5691 1 42 3JHNHA . 1 1 74 74 ALA H H 1 . . 1 1 74 74 ALA HA H 1 . 5.1716 . . 1.5 . . . . . . . . . . . 5691 1 43 3JHNHA . 1 1 75 75 LEU H H 1 . . 1 1 75 75 LEU HA H 1 . 6.4819 . . 1.5 . . . . . . . . . . . 5691 1 44 3JHNHA . 1 1 77 77 HIS H H 1 . . 1 1 77 77 HIS HA H 1 . 5.5934 . . 1.5 . . . . . . . . . . . 5691 1 45 3JHNHA . 1 1 78 78 HIS H H 1 . . 1 1 78 78 HIS HA H 1 . 7.3894 . . 1.5 . . . . . . . . . . . 5691 1 stop_ save_