data_5844 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5844 _Entry.Title ; ZR18 Structure determination ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2003-06-25 _Entry.Accession_date 2003-06-25 _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 Michael Baran . C. . 5844 2 James Aramini . M. . 5844 3 Y. Huang . J. . 5844 4 Rong Xiao . . . 5844 5 Thomas Acton . B. . 5844 6 Liang-yu Shih . . . 5844 7 Gaetano Montelione . T. . 5844 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5844 coupling_constants 1 5844 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 611 5844 '13C chemical shifts' 389 5844 '15N chemical shifts' 89 5844 'coupling constants' 60 5844 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 3 . . 2009-07-13 2003-06-25 update BMRB 'added time domain data' 5844 2 . . 2008-07-01 2003-06-25 update BMRB 'update entry citation' 5844 1 . . 2004-07-26 2003-06-25 original author 'original release' 5844 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5844 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17117882 _Citation.Full_citation . _Citation.Title 'FAST-NMR: functional annotation screening technology using NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 128 _Citation.Journal_issue 47 _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 15292 _Citation.Page_last 15299 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kelly Mercier . A. . 5844 1 2 Michael Baran . . . 5844 1 3 Viswanathan Ramanathan . . . 5844 1 4 Peter Revesz . . . 5844 1 5 Rong Xiao . . . 5844 1 6 Gaetano Montelione . T. . 5844 1 7 Robert Powers . . . 5844 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 5844 _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. . . 5844 2 2 M. Sawada M. . . 5844 2 3 H. Horikawa H. . . 5844 2 4 Y. Haikawa Y. . . 5844 2 5 Y. Hino Y. . . 5844 2 6 S. Yamamoto S. . . 5844 2 7 M. Sekine M. . . 5844 2 8 S. Baba S. . . 5844 2 9 H. Kosugi H. . . 5844 2 10 A. Hosoyama A. . . 5844 2 11 Y. Nagai Y. . . 5844 2 12 M. Sakai M. . . 5844 2 13 K. Ogura K. . . 5844 2 14 R. Otsuka R. . . 5844 2 15 H. Nakazawa H. . . 5844 2 16 M. Takamiya M. . . 5844 2 17 Y. Ohfuku Y. . . 5844 2 18 T. Funahashi T. . . 5844 2 19 T. Tanaka T. . . 5844 2 20 Y. Kudoh Y. . . 5844 2 21 J. Yamazaki J. . . 5844 2 22 N. Kushida N. . . 5844 2 23 A. Oguchi A. . . 5844 2 24 K. Aoki K. . . 5844 2 25 H. Kikuchi H. . . 5844 2 stop_ save_ save_ref-2 _Citation.Sf_category citations _Citation.Sf_framecode ref-2 _Citation.Entry_ID 5844 _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. . . 5844 3 2 S. Grzesiek S. . . 5844 3 3 'G. W.' Vuister G. W. . 5844 3 4 G. Zhu G. . . 5844 3 5 J. Pfeifer J. . . 5844 3 6 A. Bax A. . . 5844 3 stop_ save_ save_ref-3 _Citation.Sf_category citations _Citation.Sf_framecode ref-3 _Citation.Entry_ID 5844 _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 5844 _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. . 5844 5 2 'C. A.' Kulikowski C. A. . 5844 5 3 Y. Huang Y. . . 5844 5 4 W. Feng W. . . 5844 5 5 M. Tashiro M. . . 5844 5 6 S. Shimotakahara S. . . 5844 5 7 C. Chien C. . . 5844 5 8 R. Powers R. . . 5844 5 9 'G. T.' Montelione G. T. . 5844 5 stop_ save_ save_ref-5 _Citation.Sf_category citations _Citation.Sf_framecode ref-5 _Citation.Entry_ID 5844 _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 5844 _Citation.ID 7 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12495027 _Citation.Full_citation ; Baran, M.; Moseley, H.N.B.; Sahota, G.; Montelione, G.T. J. Biomol. NMR 2002, 24: 113-121. SPINS: Standardized ProteIn NMR Storage. A data dictionary and object-oriented relational database for archiving protein NMR spectra. ; _Citation.Title 'SPINS: standardized protein NMR storage. A data dictionary and object-oriented relational database for archiving protein NMR spectra.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 24 _Citation.Journal_issue 2 _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 113 _Citation.Page_last 121 _Citation.Year 2002 _Citation.Details ; Modern protein NMR spectroscopy laboratories have a rapidly growing need for an easily queried local archival system of raw experimental NMR datasets. SPINS (Standardized ProteIn Nmr Storage) is an object-oriented relational database that provides facilities for high-volume NMR data archival, organization of analyses, and dissemination of results to the public domain by automatic preparation of the header files required for submission of data to the BioMagResBank (BMRB). The current version of SPINS coordinates the process from data collection to BMRB deposition of raw NMR data by standardizing and integrating the storage and retrieval of these data in a local laboratory file system. Additional facilities include a data mining query tool, graphical database administration tools, and a NMRStar v2. 1.1 file generator. SPINS also includes a user-friendly internet-based graphical user interface, which is optionally integrated with Varian VNMR NMR data collection software. This paper provides an overview of the data model underlying the SPINS database system, a description of its implementation in Oracle, and an outline of future plans for the SPINS project. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Michael C' Baran M. C. . 5844 7 2 'Hunter N B' Moseley H. N. . 5844 7 3 Gurmukh Sahota G. . . 5844 7 4 'Gaetano T' Montelione G. T. . 5844 7 stop_ save_ save_ref-7 _Citation.Sf_category citations _Citation.Sf_framecode ref-7 _Citation.Entry_ID 5844 _Citation.ID 8 _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-8 _Citation.Sf_category citations _Citation.Sf_framecode ref-8 _Citation.Entry_ID 5844 _Citation.ID 9 _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. . . 5844 9 2 F. Delaglio F. . . 5844 9 3 A. Bax A. . . 5844 9 stop_ save_ save_ref-9 _Citation.Sf_category citations _Citation.Sf_framecode ref-9 _Citation.Entry_ID 5844 _Citation.ID 10 _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. . . 5844 10 2 C. Mumenthaler C. . . 5844 10 3 K. Wuthrich K. . . 5844 10 stop_ save_ save_ref-10 _Citation.Sf_category citations _Citation.Sf_framecode ref-10 _Citation.Entry_ID 5844 _Citation.ID 11 _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_system_ZR18 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ZR18 _Assembly.Entry_ID 5844 _Assembly.ID 1 _Assembly.Name ZR18 _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 5844 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 ZR18 1 $ZR18 . . . native . . . . . 5844 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1PQX . ZR18 . . . ; Solution Structure Determination of the Staphylococcus Aureus Hypothetical Protein SAV1430. Northeast Structure Consortium target ZR18. ; 5844 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ZR18 system 5844 1 ZR18 abbreviation 5844 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ZR18 _Entity.Sf_category entity _Entity.Sf_framecode ZR18 _Entity.Entry_ID 5844 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ZR18 _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 ; MKIISISETPNHNTMKITLS ESREGMTSDTYTKVDDSQPA FINDILKVEGVKSIFHVMDF ISVDKENDANWETVLPKVEA VFELEHHHHHH ; _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 91 _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 9406.65 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1PQX . "Solution Nmr Structure Of Staphylococcus Aureus Protein Sav1430. Northeast Strucutral Genomics Consortium Target Zr18." . . . . . 100.00 91 100.00 100.00 3.57e-58 . . . . 5844 1 2 no PDB 2M6Q . "Refined Solution Nmr Structure Of Staphylococcus Aureus Protein Sav1430. Northeast Strucutral Genomics Consortium Target Zr18" . . . . . 100.00 91 100.00 100.00 3.57e-58 . . . . 5844 1 3 no PDB 2M8W . "Restrained Cs-rosetta Solution Nmr Structure Of Staphylococcus Aureus Protein Sav1430. Northeast Structural Genomics Target Zr1" . . . . . 100.00 91 100.00 100.00 3.57e-58 . . . . 5844 1 4 no DBJ BAB42523 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus N315]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 5 no DBJ BAB57592 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 6 no DBJ BAB95185 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 7 no DBJ BAF67613 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 8 no DBJ BAF78301 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu3]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 9 no EMBL CAG40440 . "hypothetical protein SAR1443 [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 91.21 83 98.80 100.00 2.03e-51 . . . . 5844 1 10 no EMBL CAG43149 . "hypothetical protein SAS1373 [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 11 no EMBL CAI80974 . "conserved hypothetical protein [Staphylococcus aureus RF122]" . . . . . 91.21 83 98.80 100.00 2.03e-51 . . . . 5844 1 12 no EMBL CAQ49855 . "conserved virulence factor C [Staphylococcus aureus subsp. aureus ST398]" . . . . . 91.21 83 98.80 100.00 2.03e-51 . . . . 5844 1 13 no EMBL CBI49309 . "hypothetical protein SATW20_14310 [Staphylococcus aureus subsp. aureus TW20]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 14 no GB AAW36666 . "conserved domain protein [Staphylococcus aureus subsp. aureus COL]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 15 no GB ABD22863 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 16 no GB ABD30530 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 17 no GB ABQ49284 . "hypothetical protein SaurJH9_1490 [Staphylococcus aureus subsp. aureus JH9]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 18 no GB ABR52368 . "conserved hypothetical protein [Staphylococcus aureus subsp. aureus JH1]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 19 no REF NP_371954 . "hypothetical protein SAV1430 [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 20 no REF NP_374544 . "hypothetical protein SA1263 [Staphylococcus aureus subsp. aureus N315]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 21 no REF NP_646137 . "hypothetical protein MW1320 [Staphylococcus aureus subsp. aureus MW2]" . . . . . 91.21 83 100.00 100.00 7.63e-52 . . . . 5844 1 22 no REF WP_000668809 . "hypothetical protein [Staphylococcus aureus]" . . . . . 91.21 83 98.80 98.80 4.04e-51 . . . . 5844 1 23 no REF WP_000691941 . "hypothetical protein [Staphylococcus aureus]" . . . . . 91.21 83 98.80 98.80 3.60e-50 . . . . 5844 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ZR18 common 5844 1 ZR18 abbreviation 5844 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 . 5844 1 2 . LYS . 5844 1 3 . ILE . 5844 1 4 . ILE . 5844 1 5 . SER . 5844 1 6 . ILE . 5844 1 7 . SER . 5844 1 8 . GLU . 5844 1 9 . THR . 5844 1 10 . PRO . 5844 1 11 . ASN . 5844 1 12 . HIS . 5844 1 13 . ASN . 5844 1 14 . THR . 5844 1 15 . MET . 5844 1 16 . LYS . 5844 1 17 . ILE . 5844 1 18 . THR . 5844 1 19 . LEU . 5844 1 20 . SER . 5844 1 21 . GLU . 5844 1 22 . SER . 5844 1 23 . ARG . 5844 1 24 . GLU . 5844 1 25 . GLY . 5844 1 26 . MET . 5844 1 27 . THR . 5844 1 28 . SER . 5844 1 29 . ASP . 5844 1 30 . THR . 5844 1 31 . TYR . 5844 1 32 . THR . 5844 1 33 . LYS . 5844 1 34 . VAL . 5844 1 35 . ASP . 5844 1 36 . ASP . 5844 1 37 . SER . 5844 1 38 . GLN . 5844 1 39 . PRO . 5844 1 40 . ALA . 5844 1 41 . PHE . 5844 1 42 . ILE . 5844 1 43 . ASN . 5844 1 44 . ASP . 5844 1 45 . ILE . 5844 1 46 . LEU . 5844 1 47 . LYS . 5844 1 48 . VAL . 5844 1 49 . GLU . 5844 1 50 . GLY . 5844 1 51 . VAL . 5844 1 52 . LYS . 5844 1 53 . SER . 5844 1 54 . ILE . 5844 1 55 . PHE . 5844 1 56 . HIS . 5844 1 57 . VAL . 5844 1 58 . MET . 5844 1 59 . ASP . 5844 1 60 . PHE . 5844 1 61 . ILE . 5844 1 62 . SER . 5844 1 63 . VAL . 5844 1 64 . ASP . 5844 1 65 . LYS . 5844 1 66 . GLU . 5844 1 67 . ASN . 5844 1 68 . ASP . 5844 1 69 . ALA . 5844 1 70 . ASN . 5844 1 71 . TRP . 5844 1 72 . GLU . 5844 1 73 . THR . 5844 1 74 . VAL . 5844 1 75 . LEU . 5844 1 76 . PRO . 5844 1 77 . LYS . 5844 1 78 . VAL . 5844 1 79 . GLU . 5844 1 80 . ALA . 5844 1 81 . VAL . 5844 1 82 . PHE . 5844 1 83 . GLU . 5844 1 84 . LEU . 5844 1 85 . GLU . 5844 1 86 . HIS . 5844 1 87 . HIS . 5844 1 88 . HIS . 5844 1 89 . HIS . 5844 1 90 . HIS . 5844 1 91 . HIS . 5844 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 5844 1 . LYS 2 2 5844 1 . ILE 3 3 5844 1 . ILE 4 4 5844 1 . SER 5 5 5844 1 . ILE 6 6 5844 1 . SER 7 7 5844 1 . GLU 8 8 5844 1 . THR 9 9 5844 1 . PRO 10 10 5844 1 . ASN 11 11 5844 1 . HIS 12 12 5844 1 . ASN 13 13 5844 1 . THR 14 14 5844 1 . MET 15 15 5844 1 . LYS 16 16 5844 1 . ILE 17 17 5844 1 . THR 18 18 5844 1 . LEU 19 19 5844 1 . SER 20 20 5844 1 . GLU 21 21 5844 1 . SER 22 22 5844 1 . ARG 23 23 5844 1 . GLU 24 24 5844 1 . GLY 25 25 5844 1 . MET 26 26 5844 1 . THR 27 27 5844 1 . SER 28 28 5844 1 . ASP 29 29 5844 1 . THR 30 30 5844 1 . TYR 31 31 5844 1 . THR 32 32 5844 1 . LYS 33 33 5844 1 . VAL 34 34 5844 1 . ASP 35 35 5844 1 . ASP 36 36 5844 1 . SER 37 37 5844 1 . GLN 38 38 5844 1 . PRO 39 39 5844 1 . ALA 40 40 5844 1 . PHE 41 41 5844 1 . ILE 42 42 5844 1 . ASN 43 43 5844 1 . ASP 44 44 5844 1 . ILE 45 45 5844 1 . LEU 46 46 5844 1 . LYS 47 47 5844 1 . VAL 48 48 5844 1 . GLU 49 49 5844 1 . GLY 50 50 5844 1 . VAL 51 51 5844 1 . LYS 52 52 5844 1 . SER 53 53 5844 1 . ILE 54 54 5844 1 . PHE 55 55 5844 1 . HIS 56 56 5844 1 . VAL 57 57 5844 1 . MET 58 58 5844 1 . ASP 59 59 5844 1 . PHE 60 60 5844 1 . ILE 61 61 5844 1 . SER 62 62 5844 1 . VAL 63 63 5844 1 . ASP 64 64 5844 1 . LYS 65 65 5844 1 . GLU 66 66 5844 1 . ASN 67 67 5844 1 . ASP 68 68 5844 1 . ALA 69 69 5844 1 . ASN 70 70 5844 1 . TRP 71 71 5844 1 . GLU 72 72 5844 1 . THR 73 73 5844 1 . VAL 74 74 5844 1 . LEU 75 75 5844 1 . PRO 76 76 5844 1 . LYS 77 77 5844 1 . VAL 78 78 5844 1 . GLU 79 79 5844 1 . ALA 80 80 5844 1 . VAL 81 81 5844 1 . PHE 82 82 5844 1 . GLU 83 83 5844 1 . LEU 84 84 5844 1 . GLU 85 85 5844 1 . HIS 86 86 5844 1 . HIS 87 87 5844 1 . HIS 88 88 5844 1 . HIS 89 89 5844 1 . HIS 90 90 5844 1 . HIS 91 91 5844 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 5844 _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 $ZR18 . 158878 organism . 'Bacillales Staphylococcus' 'Staphylococcus aureus' . . Bacteria Firmicutes Bacillales Staphylococcus Mu50 . . . . . . . . . . . . . . . SAV1430 . . . . 5844 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 5844 _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 $ZR18 . 'recombinat technology' 'Escherichia coli' E.coli . . Escherichia coli BL21pMgk . . . . . . . . . . . . plasmid . . PET21 . . . . . . 5844 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5844 _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 ZR18 '[U-100% 15N; U-5% 13C]' . . 1 $ZR18 . . 1.3 . . mM . . . . 5844 1 2 MES . . . . . . . 20 . . mM . . . . 5844 1 3 NaCl . . . . . . . 100 . . mM . . . . 5844 1 4 CaCl2 . . . . . . . 5 . . mM . . . . 5844 1 5 DTT . . . . . . . 10 . . mM . . . . 5844 1 6 NaN3 . . . . . . . 0.02 . . % . . . . 5844 1 7 D2O . . . . . . . 5 . . % . . . . 5844 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5844 _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 ZR18 '[U-100% 15N; U-100% 13C]' . . 1 $ZR18 . . 1.15 . . mM . . . . 5844 2 2 MES . . . . . . . 20 . . mM . . . . 5844 2 3 NaCl . . . . . . . 100 . . mM . . . . 5844 2 4 CaCl2 . . . . . . . 5 . . mM . . . . 5844 2 5 DTT . . . . . . . 10 . . mM . . . . 5844 2 6 NaN3 . . . . . . . 0.02 . . % . . . . 5844 2 7 D2O . . . . . . . 5 . . % . . . . 5844 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5844 _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 0.5 n/a 5844 1 temperature 298 0.1 K 5844 1 'ionic strength' 0.1 . M 5844 1 stop_ save_ ############################ # Computer software used # ############################ save_HYPER _Software.Sf_category software _Software.Sf_framecode HYPER _Software.Entry_ID 5844 _Software.ID 1 _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' 5844 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 8 $ref-7 5844 1 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 5844 _Software.ID 2 _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' 5844 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 9 $ref-8 5844 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5844 _Software.ID 3 _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' 5844 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 10 $ref-9 5844 3 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5844 _Software.ID 4 _Software.Name VNMR6.1C _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 5844 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 5844 4 stop_ save_ save_software _Software.Sf_category software _Software.Sf_framecode software _Software.Entry_ID 5844 _Software.ID 5 _Software.Name nmrPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'raw spectral data processing' 5844 5 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref-2 5844 5 stop_ save_ save_sparky _Software.Sf_category software _Software.Sf_framecode sparky _Software.Entry_ID 5844 _Software.ID 6 _Software.Name Sparky _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral visualization' 5844 6 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref-3 5844 6 stop_ save_ save_autoassign _Software.Sf_category software _Software.Sf_framecode autoassign _Software.Entry_ID 5844 _Software.ID 7 _Software.Name autoAssign _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated backbone assignments' 5844 7 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref-4 5844 7 stop_ save_ save_auotStructure _Software.Sf_category software _Software.Sf_framecode auotStructure _Software.Entry_ID 5844 _Software.ID 8 _Software.Name AutoStructure _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated structural determination' 5844 8 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 6 $ref-5 5844 8 stop_ save_ save_SPINS _Software.Sf_category software _Software.Sf_framecode SPINS _Software.Entry_ID 5844 _Software.ID 9 _Software.Name SPINS _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'integrated spectral analysus software' 5844 9 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 7 $ref-6 5844 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 5844 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'UNITY Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5844 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'UNITY Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5844 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian 'UNITY Inova' . 500 . . . 5844 1 2 NMR_spectrometer_2 Varian 'UNITY Inova' . 600 . . . 5844 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 5844 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'NH HSQC' yes 1 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 2 HNCO yes 2 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 3 HNCACB yes 3 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 4 HNCOCACB yes 4 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 5 HNCA yes 5 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 6 HNCOCA yes 6 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 7 HCC(CO)NH-TOCSY yes 7 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 8 H(CCCO)NH-TOCSY yes 8 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 9 HACACONH yes 9 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 10 HACANH yes 10 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 11 'CH HSQC' yes 11 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 12 HCCH-COSY yes 12 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 13 '13C EDITED NOESY' yes 13 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 14 'HBCBCGCDHD (A)' yes 14 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 15 'AROMATICTOCSY RD' yes 15 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 16 hetNOE yes 16 . . . . . . . . . 2 $sample_2 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 17 HNHA yes 17 . . . . . . . . . 2 $sample_2 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 18 'HBCBCGCDHD (B)' yes 18 . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 1 19 'CH HSQC' yes 19 . . . . . . . . . 2 $sample_2 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'NH HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.007_ZR18_gNhsqc.fid/' . . . . . . . 5844 1 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.007_ZR18_gNhsqc.fid/' . . . . . . . 5844 1 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.007_ZR18_gNhsqc.fid/' . . . . . . . 5844 1 MCB.I.007_ZR18_gNhsqc.fid_03_21_2003_11_46_57.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.007_ZR18_gNhsqc.fid/PeakLists/MCB.I.007_ZR18_gNhsqc.fid_03_21_2003_11_46_57/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 2 _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.010_ZR18_ghn_co.fid/' . . . . . . . 5844 2 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.010_ZR18_ghn_co.fid/' . . . . . . . 5844 2 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.010_ZR18_ghn_co.fid/' . . . . . . . 5844 2 MCB.I.010_ZR18_ghn_co.fid_03_20_2003_01_51_34.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.010_ZR18_ghn_co.fid/PeakLists/MCB.I.010_ZR18_ghn_co.fid_03_20_2003_01_51_34/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 3 _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.020_ZR18_ghn_cacb_GTM.fid/' . . . . . . . 5844 3 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.020_ZR18_ghn_cacb_GTM.fid/' . . . . . . . 5844 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.020_ZR18_ghn_cacb_GTM.fid/' . . . . . . . 5844 3 MCB.I.020_ZR18_ghn_cacb_GTM.fid_03_23_2003_12_46_45.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.020_ZR18_ghn_cacb_GTM.fid/PeakLists/MCB.I.020_ZR18_ghn_cacb_GTM.fid_03_23_2003_12_46_45/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCOCACB _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid/' . . . . . . . 5844 4 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid/' . . . . . . . 5844 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid/' . . . . . . . 5844 4 MCB.I.021_ZR18_ghn_co_cacb_GTM.fid_03_21_2003_10_30_33.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid/PeakLists/MCB.I.021_ZR18_ghn_co_cacb_GTM.fid_03_21_2003_10_30_33/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCA _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.022_ZR18_ghn_ca_GTM.fid/' . . . . . . . 5844 5 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.022_ZR18_ghn_ca_GTM.fid/' . . . . . . . 5844 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.022_ZR18_ghn_ca_GTM.fid/' . . . . . . . 5844 5 MCB.I.022_ZR18_ghn_ca_GTM.fid_03_22_2003_03_17_02.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.022_ZR18_ghn_ca_GTM.fid/PeakLists/MCB.I.022_ZR18_ghn_ca_GTM.fid_03_22_2003_03_17_02/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCOCA _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.024_ZR18_ghn_co_ca_GTM.fid/' . . . . . . . 5844 6 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.024_ZR18_ghn_co_ca_GTM.fid/' . . . . . . . 5844 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.024_ZR18_ghn_co_ca_GTM.fid/' . . . . . . . 5844 6 MCB.I.024_ZR18_ghn_co_ca_GTM.fid_03_22_2003_03_17_46.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.024_ZR18_ghn_co_ca_GTM.fid/PeakLists/MCB.I.024_ZR18_ghn_co_ca_GTM.fid_03_22_2003_03_17_46/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCC(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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.25_ZR18_gc_co_nh.fid/' . . . . . . . 5844 7 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.25_ZR18_gc_co_nh.fid/' . . . . . . . 5844 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.25_ZR18_gc_co_nh.fid/' . . . . . . . 5844 7 HCC(CO)NH-TOCSY_assigned.list 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.25_ZR18_gc_co_nh.fid/PeakLists/MCB.I.25_ZR18_gc_co_nh.fid_06_15_2003_10_22_45/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 8 _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.031_ZR18_ghc_co_nh.fid/' . . . . . . . 5844 8 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.031_ZR18_ghc_co_nh.fid/' . . . . . . . 5844 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.031_ZR18_ghc_co_nh.fid/' . . . . . . . 5844 8 H(CCCO)NH-TOCSY_assigned.list 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.031_ZR18_ghc_co_nh.fid/PeakLists/MCB.I.031_ZR18_ghc_co_nh.fid_06_15_2003_10_24_06/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HACACONH _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.032_ZR18_pfg_H_hacaconh_se1.fid/' . . . . . . . 5844 9 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.032_ZR18_pfg_H_hacaconh_se1.fid/' . . . . . . . 5844 9 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.032_ZR18_pfg_H_hacaconh_se1.fid/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HACANH _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid/' . . . . . . . 5844 10 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid/' . . . . . . . 5844 10 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid/' . . . . . . . 5844 10 MCB.I.033_ZR18_pfg_H_hacanh_se1.fid_04_02_2003_01_04_54.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid/PeakLists/MCB.I.033_ZR18_pfg_H_hacanh_se1.fid_04_02_2003_01_04_54/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 'CH HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.012_ZR18_gChsqc.fid/' . . . . . . . 5844 11 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.012_ZR18_gChsqc.fid/' . . . . . . . 5844 11 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.012_ZR18_gChsqc.fid/' . . . . . . . 5844 11 MCB.I.012_ZR18_gChsqc.fid_06_15_2003_10_57_30.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.012_ZR18_gChsqc.fid/PeakLists/MCB.I.012_ZR18_gChsqc.fid_06_15_2003_10_57_30/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 12 _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.035_ZR18_hcch_cosy.fid/' . . . . . . . 5844 12 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.035_ZR18_hcch_cosy.fid/' . . . . . . . 5844 12 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.035_ZR18_hcch_cosy.fid/' . . . . . . . 5844 12 HCCH-COSY_notes.list 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.035_ZR18_hcch_cosy.fid/PeakLists/MCB.I.035_ZR18_hcch_cosy.fid_06_15_2003_11_00_38/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '13C EDITED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.044.C13NOESYFianl_ZR18_gnoesyChsqc.fid/' . . . . . . . 5844 13 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.044.C13NOESYFianl_ZR18_gnoesyChsqc.fid/' . . . . . . . 5844 13 gnoesyChsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.044.C13NOESYFianl_ZR18_gnoesyChsqc.fid/' . . . . . . . 5844 13 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.044.C13NOESYFianl_ZR18_gnoesyChsqc.fid/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name 'HBCBCGCDHD (A)' _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 14 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 14 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 14 MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid_06_15_2003_11_06_49.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid/PeakLists/MCB.I.037a_ZR18_HBCBcgcdHD_RD1.fid_06_15_2003_11_06_49/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name 'AROMATICTOCSY RD' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid/' . . . . . . . 5844 15 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid/' . . . . . . . 5844 15 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid/' . . . . . . . 5844 15 MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid_06_15_2003_11_05_45.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid/PeakLists/MCB.I.036_ZR18_H_TOCSY_CH_RD1.fid_06_15_2003_11_05_45/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name hetNOE _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.046_HetNOE_ZR18_gNnoe.fid/' . . . . . . . 5844 16 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.046_HetNOE_ZR18_gNnoe.fid/' . . . . . . . 5844 16 gNnoe.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.046_HetNOE_ZR18_gNnoe.fid/' . . . . . . . 5844 16 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.046_HetNOE_ZR18_gNnoe.fid/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 17 _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/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/' . . . . . . . 5844 17 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/' . . . . . . . 5844 17 ghnha.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/' . . . . . . . 5844 17 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/' . . . . . . . 5844 17 MCB.I.047_HNHA_ZR18_ghnha.fid_06_15_2003_11_37_03.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.047_HNHA_ZR18_ghnha.fid/PeakLists/MCB.I.047_HNHA_ZR18_ghnha.fid_06_15_2003_11_37_03/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 18 _NMR_spec_expt.Name 'HBCBCGCDHD (B)' _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/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 18 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 18 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid/' . . . . . . . 5844 18 MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid_06_15_2003_11_07_27.xml 'peak list' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC.LS.II.86/fid/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid/PeakLists/MCB.I.037b_ZR18_HBCBcgcdHD_RD1.fid_06_15_2003_11_07_27/' . . . . . . . 5844 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 5844 _NMR_spec_expt.ID 19 _NMR_spec_expt.Name 'CH HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.045.5%25_C13_HSQC_ZR18_gChsqc.fid/' . . . . . . . 5844 19 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.045.5%25_C13_HSQC_ZR18_gChsqc.fid/' . . . . . . . 5844 19 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.045.5%25_C13_HSQC_ZR18_gChsqc.fid/' . . . . . . . 5844 19 gChsqc.c 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5844/timedomain_data/ZR18.NC5.LS.II.70/fid/MCB.I.045.5%25_C13_HSQC_ZR18_gChsqc.fid/' . . . . . . . 5844 19 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 5844 _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 0.00 internal direct . external cylindrical parallel 3 $ref-2 . . . . 5844 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect . external cylindrical parallel 3 $ref-2 . . . . 5844 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect . external cylindrical parallel 3 $ref-2 . . . . 5844 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_ZR18_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_ZR18_1 _Assigned_chem_shift_list.Entry_ID 5844 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5844 1 . . 2 $sample_2 . 5844 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 3.823 0.02 . 1 . . . . . . . . 5844 1 2 . 1 1 1 1 MET HB2 H 1 1.956 0.02 . 2 . . . . . . . . 5844 1 3 . 1 1 1 1 MET HB3 H 1 1.976 0.02 . 2 . . . . . . . . 5844 1 4 . 1 1 1 1 MET HG2 H 1 2.151 0.02 . 2 . . . . . . . . 5844 1 5 . 1 1 1 1 MET HG3 H 1 2.036 0.02 . 2 . . . . . . . . 5844 1 6 . 1 1 1 1 MET C C 13 170.978 0.1 . 1 . . . . . . . . 5844 1 7 . 1 1 1 1 MET CA C 13 55.193 0.1 . 1 . . . . . . . . 5844 1 8 . 1 1 1 1 MET CB C 13 34.019 0.1 . 1 . . . . . . . . 5844 1 9 . 1 1 1 1 MET CG C 13 31.136 0.1 . 1 . . . . . . . . 5844 1 10 . 1 1 2 2 LYS H H 1 8.560 0.02 . 1 . . . . . . . . 5844 1 11 . 1 1 2 2 LYS HA H 1 4.620 0.02 . 1 . . . . . . . . 5844 1 12 . 1 1 2 2 LYS HB2 H 1 1.494 0.02 . 2 . . . . . . . . 5844 1 13 . 1 1 2 2 LYS HB3 H 1 1.329 0.02 . 2 . . . . . . . . 5844 1 14 . 1 1 2 2 LYS HG2 H 1 1.384 0.02 . 2 . . . . . . . . 5844 1 15 . 1 1 2 2 LYS HG3 H 1 1.223 0.02 . 2 . . . . . . . . 5844 1 16 . 1 1 2 2 LYS HD2 H 1 1.604 0.02 . 2 . . . . . . . . 5844 1 17 . 1 1 2 2 LYS HD3 H 1 1.651 0.02 . 2 . . . . . . . . 5844 1 18 . 1 1 2 2 LYS HE2 H 1 2.909 0.02 . 2 . . . . . . . . 5844 1 19 . 1 1 2 2 LYS C C 13 174.608 0.1 . 1 . . . . . . . . 5844 1 20 . 1 1 2 2 LYS CA C 13 54.206 0.1 . 1 . . . . . . . . 5844 1 21 . 1 1 2 2 LYS CB C 13 35.916 0.1 . 1 . . . . . . . . 5844 1 22 . 1 1 2 2 LYS CG C 13 24.011 0.1 . 1 . . . . . . . . 5844 1 23 . 1 1 2 2 LYS CD C 13 29.373 0.1 . 1 . . . . . . . . 5844 1 24 . 1 1 2 2 LYS CE C 13 42.086 0.1 . 1 . . . . . . . . 5844 1 25 . 1 1 2 2 LYS N N 15 122.783 0.1 . 1 . . . . . . . . 5844 1 26 . 1 1 3 3 ILE H H 1 8.373 0.02 . 1 . . . . . . . . 5844 1 27 . 1 1 3 3 ILE HA H 1 3.659 0.02 . 1 . . . . . . . . 5844 1 28 . 1 1 3 3 ILE HB H 1 1.486 0.02 . 1 . . . . . . . . 5844 1 29 . 1 1 3 3 ILE HG12 H 1 0.781 0.02 . 2 . . . . . . . . 5844 1 30 . 1 1 3 3 ILE HG13 H 1 0.060 0.02 . 2 . . . . . . . . 5844 1 31 . 1 1 3 3 ILE HG21 H 1 0.595 0.02 . 1 . . . . . . . . 5844 1 32 . 1 1 3 3 ILE HG22 H 1 0.595 0.02 . 1 . . . . . . . . 5844 1 33 . 1 1 3 3 ILE HG23 H 1 0.595 0.02 . 1 . . . . . . . . 5844 1 34 . 1 1 3 3 ILE HD11 H 1 0.775 0.02 . 1 . . . . . . . . 5844 1 35 . 1 1 3 3 ILE HD12 H 1 0.775 0.02 . 1 . . . . . . . . 5844 1 36 . 1 1 3 3 ILE HD13 H 1 0.775 0.02 . 1 . . . . . . . . 5844 1 37 . 1 1 3 3 ILE C C 13 176.569 0.1 . 1 . . . . . . . . 5844 1 38 . 1 1 3 3 ILE CA C 13 62.565 0.1 . 1 . . . . . . . . 5844 1 39 . 1 1 3 3 ILE CB C 13 38.792 0.1 . 1 . . . . . . . . 5844 1 40 . 1 1 3 3 ILE CG1 C 13 27.255 0.1 . 1 . . . . . . . . 5844 1 41 . 1 1 3 3 ILE CG2 C 13 17.200 0.1 . 1 . . . . . . . . 5844 1 42 . 1 1 3 3 ILE CD1 C 13 14.332 0.1 . 1 . . . . . . . . 5844 1 43 . 1 1 3 3 ILE N N 15 120.076 0.1 . 1 . . . . . . . . 5844 1 44 . 1 1 4 4 ILE H H 1 9.159 0.02 . 1 . . . . . . . . 5844 1 45 . 1 1 4 4 ILE HA H 1 4.135 0.02 . 1 . . . . . . . . 5844 1 46 . 1 1 4 4 ILE HB H 1 1.613 0.02 . 1 . . . . . . . . 5844 1 47 . 1 1 4 4 ILE HG12 H 1 1.164 0.02 . 2 . . . . . . . . 5844 1 48 . 1 1 4 4 ILE HG13 H 1 1.025 0.02 . 2 . . . . . . . . 5844 1 49 . 1 1 4 4 ILE HG21 H 1 0.802 0.02 . 1 . . . . . . . . 5844 1 50 . 1 1 4 4 ILE HG22 H 1 0.802 0.02 . 1 . . . . . . . . 5844 1 51 . 1 1 4 4 ILE HG23 H 1 0.802 0.02 . 1 . . . . . . . . 5844 1 52 . 1 1 4 4 ILE HD11 H 1 0.640 0.02 . 1 . . . . . . . . 5844 1 53 . 1 1 4 4 ILE HD12 H 1 0.640 0.02 . 1 . . . . . . . . 5844 1 54 . 1 1 4 4 ILE HD13 H 1 0.640 0.02 . 1 . . . . . . . . 5844 1 55 . 1 1 4 4 ILE C C 13 176.194 0.1 . 1 . . . . . . . . 5844 1 56 . 1 1 4 4 ILE CA C 13 60.586 0.1 . 1 . . . . . . . . 5844 1 57 . 1 1 4 4 ILE CB C 13 37.466 0.1 . 1 . . . . . . . . 5844 1 58 . 1 1 4 4 ILE CG1 C 13 26.368 0.1 . 1 . . . . . . . . 5844 1 59 . 1 1 4 4 ILE CG2 C 13 16.570 0.1 . 1 . . . . . . . . 5844 1 60 . 1 1 4 4 ILE CD1 C 13 10.304 0.1 . 1 . . . . . . . . 5844 1 61 . 1 1 4 4 ILE N N 15 127.239 0.1 . 1 . . . . . . . . 5844 1 62 . 1 1 5 5 SER H H 1 7.482 0.02 . 1 . . . . . . . . 5844 1 63 . 1 1 5 5 SER HA H 1 4.545 0.02 . 1 . . . . . . . . 5844 1 64 . 1 1 5 5 SER HB2 H 1 3.784 0.02 . 1 . . . . . . . . 5844 1 65 . 1 1 5 5 SER HB3 H 1 3.784 0.02 . 1 . . . . . . . . 5844 1 66 . 1 1 5 5 SER C C 13 171.580 0.1 . 1 . . . . . . . . 5844 1 67 . 1 1 5 5 SER CA C 13 57.655 0.1 . 1 . . . . . . . . 5844 1 68 . 1 1 5 5 SER CB C 13 65.178 0.1 . 1 . . . . . . . . 5844 1 69 . 1 1 5 5 SER N N 15 112.465 0.1 . 1 . . . . . . . . 5844 1 70 . 1 1 6 6 ILE H H 1 8.402 0.02 . 1 . . . . . . . . 5844 1 71 . 1 1 6 6 ILE HA H 1 4.683 0.02 . 1 . . . . . . . . 5844 1 72 . 1 1 6 6 ILE HB H 1 1.604 0.02 . 1 . . . . . . . . 5844 1 73 . 1 1 6 6 ILE HG12 H 1 1.557 0.02 . 2 . . . . . . . . 5844 1 74 . 1 1 6 6 ILE HG13 H 1 0.890 0.02 . 2 . . . . . . . . 5844 1 75 . 1 1 6 6 ILE HG21 H 1 0.702 0.02 . 1 . . . . . . . . 5844 1 76 . 1 1 6 6 ILE HG22 H 1 0.702 0.02 . 1 . . . . . . . . 5844 1 77 . 1 1 6 6 ILE HG23 H 1 0.702 0.02 . 1 . . . . . . . . 5844 1 78 . 1 1 6 6 ILE HD11 H 1 0.829 0.02 . 1 . . . . . . . . 5844 1 79 . 1 1 6 6 ILE HD12 H 1 0.829 0.02 . 1 . . . . . . . . 5844 1 80 . 1 1 6 6 ILE HD13 H 1 0.829 0.02 . 1 . . . . . . . . 5844 1 81 . 1 1 6 6 ILE C C 13 175.289 0.1 . 1 . . . . . . . . 5844 1 82 . 1 1 6 6 ILE CA C 13 61.373 0.1 . 1 . . . . . . . . 5844 1 83 . 1 1 6 6 ILE CB C 13 40.612 0.1 . 1 . . . . . . . . 5844 1 84 . 1 1 6 6 ILE CG1 C 13 28.113 0.1 . 1 . . . . . . . . 5844 1 85 . 1 1 6 6 ILE CG2 C 13 17.923 0.1 . 1 . . . . . . . . 5844 1 86 . 1 1 6 6 ILE CD1 C 13 13.730 0.1 . 1 . . . . . . . . 5844 1 87 . 1 1 6 6 ILE N N 15 122.071 0.1 . 1 . . . . . . . . 5844 1 88 . 1 1 7 7 SER H H 1 9.201 0.02 . 1 . . . . . . . . 5844 1 89 . 1 1 7 7 SER HA H 1 4.814 0.02 . 1 . . . . . . . . 5844 1 90 . 1 1 7 7 SER HB2 H 1 3.622 0.02 . 2 . . . . . . . . 5844 1 91 . 1 1 7 7 SER HB3 H 1 3.744 0.02 . 2 . . . . . . . . 5844 1 92 . 1 1 7 7 SER C C 13 172.681 0.1 . 1 . . . . . . . . 5844 1 93 . 1 1 7 7 SER CA C 13 56.896 0.1 . 1 . . . . . . . . 5844 1 94 . 1 1 7 7 SER CB C 13 66.053 0.1 . 1 . . . . . . . . 5844 1 95 . 1 1 7 7 SER N N 15 121.348 0.1 . 1 . . . . . . . . 5844 1 96 . 1 1 8 8 GLU H H 1 8.542 0.02 . 1 . . . . . . . . 5844 1 97 . 1 1 8 8 GLU HA H 1 4.669 0.02 . 1 . . . . . . . . 5844 1 98 . 1 1 8 8 GLU HB2 H 1 2.113 0.02 . 2 . . . . . . . . 5844 1 99 . 1 1 8 8 GLU HB3 H 1 1.938 0.02 . 2 . . . . . . . . 5844 1 100 . 1 1 8 8 GLU HG2 H 1 2.241 0.02 . 1 . . . . . . . . 5844 1 101 . 1 1 8 8 GLU HG3 H 1 2.241 0.02 . 1 . . . . . . . . 5844 1 102 . 1 1 8 8 GLU C C 13 176.388 0.1 . 1 . . . . . . . . 5844 1 103 . 1 1 8 8 GLU CA C 13 56.702 0.1 . 1 . . . . . . . . 5844 1 104 . 1 1 8 8 GLU CB C 13 30.736 0.1 . 1 . . . . . . . . 5844 1 105 . 1 1 8 8 GLU CG C 13 36.787 0.1 . 1 . . . . . . . . 5844 1 106 . 1 1 8 8 GLU N N 15 123.371 0.1 . 1 . . . . . . . . 5844 1 107 . 1 1 9 9 THR H H 1 8.663 0.02 . 1 . . . . . . . . 5844 1 108 . 1 1 9 9 THR HA H 1 4.958 0.02 . 1 . . . . . . . . 5844 1 109 . 1 1 9 9 THR HB H 1 4.516 0.02 . 1 . . . . . . . . 5844 1 110 . 1 1 9 9 THR HG21 H 1 1.108 0.02 . 1 . . . . . . . . 5844 1 111 . 1 1 9 9 THR HG22 H 1 1.108 0.02 . 1 . . . . . . . . 5844 1 112 . 1 1 9 9 THR HG23 H 1 1.108 0.02 . 1 . . . . . . . . 5844 1 113 . 1 1 9 9 THR CA C 13 60.316 0.1 . 1 . . . . . . . . 5844 1 114 . 1 1 9 9 THR CB C 13 69.478 0.1 . 1 . . . . . . . . 5844 1 115 . 1 1 9 9 THR CG2 C 13 21.130 0.1 . 1 . . . . . . . . 5844 1 116 . 1 1 9 9 THR N N 15 112.855 0.1 . 1 . . . . . . . . 5844 1 117 . 1 1 10 10 PRO HA H 1 4.376 0.02 . 1 . . . . . . . . 5844 1 118 . 1 1 10 10 PRO HB2 H 1 2.465 0.02 . 2 . . . . . . . . 5844 1 119 . 1 1 10 10 PRO HB3 H 1 1.842 0.02 . 2 . . . . . . . . 5844 1 120 . 1 1 10 10 PRO HG2 H 1 2.072 0.02 . 2 . . . . . . . . 5844 1 121 . 1 1 10 10 PRO HG3 H 1 1.915 0.02 . 2 . . . . . . . . 5844 1 122 . 1 1 10 10 PRO HD2 H 1 3.839 0.02 . 2 . . . . . . . . 5844 1 123 . 1 1 10 10 PRO HD3 H 1 3.643 0.02 . 2 . . . . . . . . 5844 1 124 . 1 1 10 10 PRO C C 13 176.126 0.1 . 1 . . . . . . . . 5844 1 125 . 1 1 10 10 PRO CA C 13 64.454 0.1 . 1 . . . . . . . . 5844 1 126 . 1 1 10 10 PRO CB C 13 32.008 0.1 . 1 . . . . . . . . 5844 1 127 . 1 1 10 10 PRO CG C 13 27.971 0.1 . 1 . . . . . . . . 5844 1 128 . 1 1 10 10 PRO CD C 13 51.341 0.1 . 1 . . . . . . . . 5844 1 129 . 1 1 11 11 ASN H H 1 7.621 0.02 . 1 . . . . . . . . 5844 1 130 . 1 1 11 11 ASN HA H 1 4.933 0.02 . 1 . . . . . . . . 5844 1 131 . 1 1 11 11 ASN HB2 H 1 2.860 0.02 . 2 . . . . . . . . 5844 1 132 . 1 1 11 11 ASN HB3 H 1 2.663 0.02 . 2 . . . . . . . . 5844 1 133 . 1 1 11 11 ASN HD21 H 1 7.634 0.02 . 1 . . . . . . . . 5844 1 134 . 1 1 11 11 ASN HD22 H 1 6.983 0.02 . 1 . . . . . . . . 5844 1 135 . 1 1 11 11 ASN CA C 13 51.559 0.1 . 1 . . . . . . . . 5844 1 136 . 1 1 11 11 ASN CB C 13 39.809 0.1 . 1 . . . . . . . . 5844 1 137 . 1 1 11 11 ASN N N 15 114.720 0.1 . 1 . . . . . . . . 5844 1 138 . 1 1 11 11 ASN ND2 N 15 113.599 0.1 . 1 . . . . . . . . 5844 1 139 . 1 1 12 12 HIS HA H 1 4.702 0.02 . 1 . . . . . . . . 5844 1 140 . 1 1 12 12 HIS HB2 H 1 3.491 0.02 . 2 . . . . . . . . 5844 1 141 . 1 1 12 12 HIS HB3 H 1 3.409 0.02 . 2 . . . . . . . . 5844 1 142 . 1 1 12 12 HIS HD2 H 1 7.311 0.02 . 1 . . . . . . . . 5844 1 143 . 1 1 12 12 HIS C C 13 175.663 0.1 . 1 . . . . . . . . 5844 1 144 . 1 1 12 12 HIS CA C 13 58.463 0.1 . 1 . . . . . . . . 5844 1 145 . 1 1 12 12 HIS CB C 13 28.533 0.1 . 1 . . . . . . . . 5844 1 146 . 1 1 12 12 HIS CD2 C 13 120.513 0.1 . 1 . . . . . . . . 5844 1 147 . 1 1 13 13 ASN H H 1 8.511 0.02 . 1 . . . . . . . . 5844 1 148 . 1 1 13 13 ASN HA H 1 5.018 0.02 . 1 . . . . . . . . 5844 1 149 . 1 1 13 13 ASN HB2 H 1 2.723 0.02 . 2 . . . . . . . . 5844 1 150 . 1 1 13 13 ASN HB3 H 1 3.330 0.02 . 2 . . . . . . . . 5844 1 151 . 1 1 13 13 ASN HD21 H 1 7.375 0.02 . 1 . . . . . . . . 5844 1 152 . 1 1 13 13 ASN HD22 H 1 7.222 0.02 . 1 . . . . . . . . 5844 1 153 . 1 1 13 13 ASN C C 13 174.367 0.1 . 1 . . . . . . . . 5844 1 154 . 1 1 13 13 ASN CA C 13 53.890 0.1 . 1 . . . . . . . . 5844 1 155 . 1 1 13 13 ASN CB C 13 38.854 0.1 . 1 . . . . . . . . 5844 1 156 . 1 1 13 13 ASN N N 15 115.359 0.1 . 1 . . . . . . . . 5844 1 157 . 1 1 13 13 ASN ND2 N 15 113.227 0.1 . 1 . . . . . . . . 5844 1 158 . 1 1 14 14 THR H H 1 8.234 0.02 . 1 . . . . . . . . 5844 1 159 . 1 1 14 14 THR HA H 1 5.980 0.02 . 1 . . . . . . . . 5844 1 160 . 1 1 14 14 THR HB H 1 3.824 0.02 . 1 . . . . . . . . 5844 1 161 . 1 1 14 14 THR HG21 H 1 1.213 0.02 . 1 . . . . . . . . 5844 1 162 . 1 1 14 14 THR HG22 H 1 1.213 0.02 . 1 . . . . . . . . 5844 1 163 . 1 1 14 14 THR HG23 H 1 1.213 0.02 . 1 . . . . . . . . 5844 1 164 . 1 1 14 14 THR C C 13 174.278 0.1 . 1 . . . . . . . . 5844 1 165 . 1 1 14 14 THR CA C 13 62.729 0.1 . 1 . . . . . . . . 5844 1 166 . 1 1 14 14 THR CB C 13 71.595 0.1 . 1 . . . . . . . . 5844 1 167 . 1 1 14 14 THR CG2 C 13 22.584 0.1 . 1 . . . . . . . . 5844 1 168 . 1 1 14 14 THR N N 15 117.676 0.1 . 1 . . . . . . . . 5844 1 169 . 1 1 15 15 MET H H 1 8.994 0.02 . 1 . . . . . . . . 5844 1 170 . 1 1 15 15 MET HA H 1 4.868 0.02 . 1 . . . . . . . . 5844 1 171 . 1 1 15 15 MET HB2 H 1 1.282 0.02 . 2 . . . . . . . . 5844 1 172 . 1 1 15 15 MET HB3 H 1 0.912 0.02 . 2 . . . . . . . . 5844 1 173 . 1 1 15 15 MET HG2 H 1 1.282 0.02 . 2 . . . . . . . . 5844 1 174 . 1 1 15 15 MET HG3 H 1 1.252 0.02 . 2 . . . . . . . . 5844 1 175 . 1 1 15 15 MET HE1 H 1 1.149 0.02 . 1 . . . . . . . . 5844 1 176 . 1 1 15 15 MET HE2 H 1 1.149 0.02 . 1 . . . . . . . . 5844 1 177 . 1 1 15 15 MET HE3 H 1 1.149 0.02 . 1 . . . . . . . . 5844 1 178 . 1 1 15 15 MET C C 13 173.748 0.1 . 1 . . . . . . . . 5844 1 179 . 1 1 15 15 MET CA C 13 53.076 0.1 . 1 . . . . . . . . 5844 1 180 . 1 1 15 15 MET CB C 13 34.692 0.1 . 1 . . . . . . . . 5844 1 181 . 1 1 15 15 MET CG C 13 31.698 0.1 . 1 . . . . . . . . 5844 1 182 . 1 1 15 15 MET CE C 13 15.886 0.1 . 1 . . . . . . . . 5844 1 183 . 1 1 15 15 MET N N 15 127.785 0.1 . 1 . . . . . . . . 5844 1 184 . 1 1 16 16 LYS H H 1 8.740 0.02 . 1 . . . . . . . . 5844 1 185 . 1 1 16 16 LYS HA H 1 5.017 0.02 . 1 . . . . . . . . 5844 1 186 . 1 1 16 16 LYS HB2 H 1 1.347 0.02 . 2 . . . . . . . . 5844 1 187 . 1 1 16 16 LYS HB3 H 1 1.672 0.02 . 2 . . . . . . . . 5844 1 188 . 1 1 16 16 LYS HG2 H 1 1.058 0.02 . 2 . . . . . . . . 5844 1 189 . 1 1 16 16 LYS HG3 H 1 0.877 0.02 . 2 . . . . . . . . 5844 1 190 . 1 1 16 16 LYS HD2 H 1 1.087 0.02 . 1 . . . . . . . . 5844 1 191 . 1 1 16 16 LYS HD3 H 1 1.087 0.02 . 1 . . . . . . . . 5844 1 192 . 1 1 16 16 LYS HE2 H 1 2.033 0.02 . 2 . . . . . . . . 5844 1 193 . 1 1 16 16 LYS HE3 H 1 1.431 0.02 . 2 . . . . . . . . 5844 1 194 . 1 1 16 16 LYS C C 13 175.183 0.1 . 1 . . . . . . . . 5844 1 195 . 1 1 16 16 LYS CA C 13 55.840 0.1 . 1 . . . . . . . . 5844 1 196 . 1 1 16 16 LYS CB C 13 34.524 0.1 . 1 . . . . . . . . 5844 1 197 . 1 1 16 16 LYS CG C 13 25.371 0.1 . 1 . . . . . . . . 5844 1 198 . 1 1 16 16 LYS CD C 13 29.625 0.1 . 1 . . . . . . . . 5844 1 199 . 1 1 16 16 LYS CE C 13 41.036 0.1 . 1 . . . . . . . . 5844 1 200 . 1 1 16 16 LYS N N 15 125.158 0.1 . 1 . . . . . . . . 5844 1 201 . 1 1 17 17 ILE H H 1 9.821 0.02 . 1 . . . . . . . . 5844 1 202 . 1 1 17 17 ILE HA H 1 4.738 0.02 . 1 . . . . . . . . 5844 1 203 . 1 1 17 17 ILE HB H 1 2.089 0.02 . 1 . . . . . . . . 5844 1 204 . 1 1 17 17 ILE HG12 H 1 0.993 0.02 . 2 . . . . . . . . 5844 1 205 . 1 1 17 17 ILE HG13 H 1 1.552 0.02 . 2 . . . . . . . . 5844 1 206 . 1 1 17 17 ILE HG21 H 1 0.706 0.02 . 1 . . . . . . . . 5844 1 207 . 1 1 17 17 ILE HG22 H 1 0.706 0.02 . 1 . . . . . . . . 5844 1 208 . 1 1 17 17 ILE HG23 H 1 0.706 0.02 . 1 . . . . . . . . 5844 1 209 . 1 1 17 17 ILE HD11 H 1 0.796 0.02 . 1 . . . . . . . . 5844 1 210 . 1 1 17 17 ILE HD12 H 1 0.796 0.02 . 1 . . . . . . . . 5844 1 211 . 1 1 17 17 ILE HD13 H 1 0.796 0.02 . 1 . . . . . . . . 5844 1 212 . 1 1 17 17 ILE C C 13 175.153 0.1 . 1 . . . . . . . . 5844 1 213 . 1 1 17 17 ILE CA C 13 60.903 0.1 . 1 . . . . . . . . 5844 1 214 . 1 1 17 17 ILE CB C 13 39.202 0.1 . 1 . . . . . . . . 5844 1 215 . 1 1 17 17 ILE CG1 C 13 27.425 0.1 . 1 . . . . . . . . 5844 1 216 . 1 1 17 17 ILE CG2 C 13 18.505 0.1 . 1 . . . . . . . . 5844 1 217 . 1 1 17 17 ILE CD1 C 13 13.630 0.1 . 1 . . . . . . . . 5844 1 218 . 1 1 17 17 ILE N N 15 131.726 0.1 . 1 . . . . . . . . 5844 1 219 . 1 1 18 18 THR H H 1 9.005 0.02 . 1 . . . . . . . . 5844 1 220 . 1 1 18 18 THR HA H 1 4.707 0.02 . 1 . . . . . . . . 5844 1 221 . 1 1 18 18 THR HB H 1 4.056 0.02 . 1 . . . . . . . . 5844 1 222 . 1 1 18 18 THR HG21 H 1 1.303 0.02 . 1 . . . . . . . . 5844 1 223 . 1 1 18 18 THR HG22 H 1 1.303 0.02 . 1 . . . . . . . . 5844 1 224 . 1 1 18 18 THR HG23 H 1 1.303 0.02 . 1 . . . . . . . . 5844 1 225 . 1 1 18 18 THR C C 13 174.158 0.1 . 1 . . . . . . . . 5844 1 226 . 1 1 18 18 THR CA C 13 63.777 0.1 . 1 . . . . . . . . 5844 1 227 . 1 1 18 18 THR CB C 13 68.945 0.1 . 1 . . . . . . . . 5844 1 228 . 1 1 18 18 THR CG2 C 13 21.426 0.1 . 1 . . . . . . . . 5844 1 229 . 1 1 18 18 THR N N 15 124.752 0.1 . 1 . . . . . . . . 5844 1 230 . 1 1 19 19 LEU H H 1 9.640 0.02 . 1 . . . . . . . . 5844 1 231 . 1 1 19 19 LEU HA H 1 5.008 0.02 . 1 . . . . . . . . 5844 1 232 . 1 1 19 19 LEU HB2 H 1 1.870 0.02 . 2 . . . . . . . . 5844 1 233 . 1 1 19 19 LEU HB3 H 1 1.622 0.02 . 2 . . . . . . . . 5844 1 234 . 1 1 19 19 LEU HG H 1 1.816 0.02 . 1 . . . . . . . . 5844 1 235 . 1 1 19 19 LEU HD11 H 1 0.871 0.02 . 1 . . . . . . . . 5844 1 236 . 1 1 19 19 LEU HD12 H 1 0.871 0.02 . 1 . . . . . . . . 5844 1 237 . 1 1 19 19 LEU HD13 H 1 0.871 0.02 . 1 . . . . . . . . 5844 1 238 . 1 1 19 19 LEU HD21 H 1 0.339 0.02 . 1 . . . . . . . . 5844 1 239 . 1 1 19 19 LEU HD22 H 1 0.339 0.02 . 1 . . . . . . . . 5844 1 240 . 1 1 19 19 LEU HD23 H 1 0.339 0.02 . 1 . . . . . . . . 5844 1 241 . 1 1 19 19 LEU C C 13 177.145 0.1 . 1 . . . . . . . . 5844 1 242 . 1 1 19 19 LEU CA C 13 53.302 0.1 . 1 . . . . . . . . 5844 1 243 . 1 1 19 19 LEU CB C 13 45.236 0.1 . 1 . . . . . . . . 5844 1 244 . 1 1 19 19 LEU CG C 13 27.274 0.1 . 1 . . . . . . . . 5844 1 245 . 1 1 19 19 LEU CD1 C 13 25.636 0.1 . 1 . . . . . . . . 5844 1 246 . 1 1 19 19 LEU CD2 C 13 23.644 0.1 . 1 . . . . . . . . 5844 1 247 . 1 1 19 19 LEU N N 15 128.781 0.1 . 1 . . . . . . . . 5844 1 248 . 1 1 20 20 SER H H 1 8.121 0.02 . 1 . . . . . . . . 5844 1 249 . 1 1 20 20 SER HA H 1 4.033 0.02 . 1 . . . . . . . . 5844 1 250 . 1 1 20 20 SER HB2 H 1 4.268 0.02 . 2 . . . . . . . . 5844 1 251 . 1 1 20 20 SER HB3 H 1 3.584 0.02 . 2 . . . . . . . . 5844 1 252 . 1 1 20 20 SER C C 13 173.483 0.1 . 1 . . . . . . . . 5844 1 253 . 1 1 20 20 SER CA C 13 59.557 0.1 . 1 . . . . . . . . 5844 1 254 . 1 1 20 20 SER CB C 13 63.159 0.1 . 1 . . . . . . . . 5844 1 255 . 1 1 20 20 SER N N 15 110.268 0.1 . 1 . . . . . . . . 5844 1 256 . 1 1 21 21 GLU H H 1 6.961 0.02 . 1 . . . . . . . . 5844 1 257 . 1 1 21 21 GLU HA H 1 4.734 0.02 . 1 . . . . . . . . 5844 1 258 . 1 1 21 21 GLU HB2 H 1 1.735 0.02 . 2 . . . . . . . . 5844 1 259 . 1 1 21 21 GLU HB3 H 1 2.082 0.02 . 2 . . . . . . . . 5844 1 260 . 1 1 21 21 GLU HG2 H 1 2.227 0.02 . 2 . . . . . . . . 5844 1 261 . 1 1 21 21 GLU HG3 H 1 2.265 0.02 . 2 . . . . . . . . 5844 1 262 . 1 1 21 21 GLU C C 13 174.805 0.1 . 1 . . . . . . . . 5844 1 263 . 1 1 21 21 GLU CA C 13 54.655 0.1 . 1 . . . . . . . . 5844 1 264 . 1 1 21 21 GLU CB C 13 33.366 0.1 . 1 . . . . . . . . 5844 1 265 . 1 1 21 21 GLU CG C 13 36.076 0.1 . 1 . . . . . . . . 5844 1 266 . 1 1 21 21 GLU N N 15 118.393 0.1 . 1 . . . . . . . . 5844 1 267 . 1 1 22 22 SER H H 1 8.623 0.02 . 1 . . . . . . . . 5844 1 268 . 1 1 22 22 SER HA H 1 4.670 0.02 . 1 . . . . . . . . 5844 1 269 . 1 1 22 22 SER HB2 H 1 3.678 0.02 . 2 . . . . . . . . 5844 1 270 . 1 1 22 22 SER HB3 H 1 3.679 0.02 . 2 . . . . . . . . 5844 1 271 . 1 1 22 22 SER C C 13 175.260 0.1 . 1 . . . . . . . . 5844 1 272 . 1 1 22 22 SER CA C 13 57.137 0.1 . 1 . . . . . . . . 5844 1 273 . 1 1 22 22 SER CB C 13 65.168 0.1 . 1 . . . . . . . . 5844 1 274 . 1 1 22 22 SER N N 15 115.935 0.1 . 1 . . . . . . . . 5844 1 275 . 1 1 23 23 ARG H H 1 8.191 0.02 . 1 . . . . . . . . 5844 1 276 . 1 1 23 23 ARG HA H 1 4.188 0.02 . 1 . . . . . . . . 5844 1 277 . 1 1 23 23 ARG HB2 H 1 1.625 0.02 . 2 . . . . . . . . 5844 1 278 . 1 1 23 23 ARG HB3 H 1 1.804 0.02 . 2 . . . . . . . . 5844 1 279 . 1 1 23 23 ARG HG2 H 1 1.535 0.02 . 2 . . . . . . . . 5844 1 280 . 1 1 23 23 ARG HG3 H 1 1.282 0.02 . 2 . . . . . . . . 5844 1 281 . 1 1 23 23 ARG HD2 H 1 2.422 0.02 . 2 . . . . . . . . 5844 1 282 . 1 1 23 23 ARG HD3 H 1 2.421 0.02 . 2 . . . . . . . . 5844 1 283 . 1 1 23 23 ARG C C 13 176.502 0.1 . 1 . . . . . . . . 5844 1 284 . 1 1 23 23 ARG CA C 13 56.683 0.1 . 1 . . . . . . . . 5844 1 285 . 1 1 23 23 ARG CB C 13 31.369 0.1 . 1 . . . . . . . . 5844 1 286 . 1 1 23 23 ARG CG C 13 27.264 0.1 . 1 . . . . . . . . 5844 1 287 . 1 1 23 23 ARG CD C 13 41.989 0.1 . 1 . . . . . . . . 5844 1 288 . 1 1 23 23 ARG N N 15 123.783 0.1 . 1 . . . . . . . . 5844 1 289 . 1 1 24 24 GLU H H 1 8.661 0.02 . 1 . . . . . . . . 5844 1 290 . 1 1 24 24 GLU HA H 1 4.203 0.02 . 1 . . . . . . . . 5844 1 291 . 1 1 24 24 GLU HB2 H 1 2.084 0.02 . 2 . . . . . . . . 5844 1 292 . 1 1 24 24 GLU HB3 H 1 1.987 0.02 . 2 . . . . . . . . 5844 1 293 . 1 1 24 24 GLU HG2 H 1 2.269 0.02 . 1 . . . . . . . . 5844 1 294 . 1 1 24 24 GLU HG3 H 1 2.269 0.02 . 1 . . . . . . . . 5844 1 295 . 1 1 24 24 GLU C C 13 177.273 0.1 . 1 . . . . . . . . 5844 1 296 . 1 1 24 24 GLU CA C 13 56.863 0.1 . 1 . . . . . . . . 5844 1 297 . 1 1 24 24 GLU CB C 13 29.913 0.1 . 1 . . . . . . . . 5844 1 298 . 1 1 24 24 GLU CG C 13 36.206 0.1 . 1 . . . . . . . . 5844 1 299 . 1 1 24 24 GLU N N 15 122.151 0.1 . 1 . . . . . . . . 5844 1 300 . 1 1 25 25 GLY H H 1 8.463 0.02 . 1 . . . . . . . . 5844 1 301 . 1 1 25 25 GLY HA2 H 1 3.981 0.02 . 2 . . . . . . . . 5844 1 302 . 1 1 25 25 GLY HA3 H 1 3.989 0.02 . 2 . . . . . . . . 5844 1 303 . 1 1 25 25 GLY C C 13 174.562 0.1 . 1 . . . . . . . . 5844 1 304 . 1 1 25 25 GLY CA C 13 45.348 0.1 . 1 . . . . . . . . 5844 1 305 . 1 1 25 25 GLY N N 15 111.861 0.1 . 1 . . . . . . . . 5844 1 306 . 1 1 26 26 MET H H 1 8.661 0.02 . 1 . . . . . . . . 5844 1 307 . 1 1 26 26 MET HA H 1 4.681 0.02 . 1 . . . . . . . . 5844 1 308 . 1 1 26 26 MET HB2 H 1 2.272 0.02 . 2 . . . . . . . . 5844 1 309 . 1 1 26 26 MET HB3 H 1 1.913 0.02 . 2 . . . . . . . . 5844 1 310 . 1 1 26 26 MET HG2 H 1 2.646 0.02 . 2 . . . . . . . . 5844 1 311 . 1 1 26 26 MET HG3 H 1 2.621 0.02 . 2 . . . . . . . . 5844 1 312 . 1 1 26 26 MET HE1 H 1 1.723 0.02 . 1 . . . . . . . . 5844 1 313 . 1 1 26 26 MET HE2 H 1 1.723 0.02 . 1 . . . . . . . . 5844 1 314 . 1 1 26 26 MET HE3 H 1 1.723 0.02 . 1 . . . . . . . . 5844 1 315 . 1 1 26 26 MET C C 13 176.411 0.1 . 1 . . . . . . . . 5844 1 316 . 1 1 26 26 MET CA C 13 54.635 0.1 . 1 . . . . . . . . 5844 1 317 . 1 1 26 26 MET CB C 13 32.103 0.1 . 1 . . . . . . . . 5844 1 318 . 1 1 26 26 MET CG C 13 32.262 0.1 . 1 . . . . . . . . 5844 1 319 . 1 1 26 26 MET CE C 13 17.385 0.1 . 1 . . . . . . . . 5844 1 320 . 1 1 26 26 MET N N 15 118.985 0.1 . 1 . . . . . . . . 5844 1 321 . 1 1 27 27 THR H H 1 7.601 0.02 . 1 . . . . . . . . 5844 1 322 . 1 1 27 27 THR HA H 1 4.276 0.02 . 1 . . . . . . . . 5844 1 323 . 1 1 27 27 THR HB H 1 4.234 0.02 . 1 . . . . . . . . 5844 1 324 . 1 1 27 27 THR HG21 H 1 1.233 0.02 . 1 . . . . . . . . 5844 1 325 . 1 1 27 27 THR HG22 H 1 1.233 0.02 . 1 . . . . . . . . 5844 1 326 . 1 1 27 27 THR HG23 H 1 1.233 0.02 . 1 . . . . . . . . 5844 1 327 . 1 1 27 27 THR C C 13 173.646 0.1 . 1 . . . . . . . . 5844 1 328 . 1 1 27 27 THR CA C 13 62.137 0.1 . 1 . . . . . . . . 5844 1 329 . 1 1 27 27 THR CB C 13 70.256 0.1 . 1 . . . . . . . . 5844 1 330 . 1 1 27 27 THR CG2 C 13 21.838 0.1 . 1 . . . . . . . . 5844 1 331 . 1 1 27 27 THR N N 15 112.356 0.1 . 1 . . . . . . . . 5844 1 332 . 1 1 28 28 SER H H 1 8.370 0.02 . 1 . . . . . . . . 5844 1 333 . 1 1 28 28 SER HA H 1 4.937 0.02 . 1 . . . . . . . . 5844 1 334 . 1 1 28 28 SER HB2 H 1 3.473 0.02 . 2 . . . . . . . . 5844 1 335 . 1 1 28 28 SER HB3 H 1 3.530 0.02 . 2 . . . . . . . . 5844 1 336 . 1 1 28 28 SER C C 13 172.911 0.1 . 1 . . . . . . . . 5844 1 337 . 1 1 28 28 SER CA C 13 56.309 0.1 . 1 . . . . . . . . 5844 1 338 . 1 1 28 28 SER CB C 13 67.031 0.1 . 1 . . . . . . . . 5844 1 339 . 1 1 28 28 SER N N 15 116.874 0.1 . 1 . . . . . . . . 5844 1 340 . 1 1 29 29 ASP H H 1 7.885 0.02 . 1 . . . . . . . . 5844 1 341 . 1 1 29 29 ASP HA H 1 4.823 0.02 . 1 . . . . . . . . 5844 1 342 . 1 1 29 29 ASP HB2 H 1 1.969 0.02 . 2 . . . . . . . . 5844 1 343 . 1 1 29 29 ASP HB3 H 1 1.723 0.02 . 2 . . . . . . . . 5844 1 344 . 1 1 29 29 ASP C C 13 173.762 0.1 . 1 . . . . . . . . 5844 1 345 . 1 1 29 29 ASP CA C 13 54.208 0.1 . 1 . . . . . . . . 5844 1 346 . 1 1 29 29 ASP CB C 13 47.234 0.1 . 1 . . . . . . . . 5844 1 347 . 1 1 29 29 ASP N N 15 117.074 0.1 . 1 . . . . . . . . 5844 1 348 . 1 1 30 30 THR H H 1 8.189 0.02 . 1 . . . . . . . . 5844 1 349 . 1 1 30 30 THR HA H 1 5.123 0.02 . 1 . . . . . . . . 5844 1 350 . 1 1 30 30 THR HB H 1 3.917 0.02 . 1 . . . . . . . . 5844 1 351 . 1 1 30 30 THR HG21 H 1 1.145 0.02 . 1 . . . . . . . . 5844 1 352 . 1 1 30 30 THR HG22 H 1 1.145 0.02 . 1 . . . . . . . . 5844 1 353 . 1 1 30 30 THR HG23 H 1 1.145 0.02 . 1 . . . . . . . . 5844 1 354 . 1 1 30 30 THR C C 13 173.612 0.1 . 1 . . . . . . . . 5844 1 355 . 1 1 30 30 THR CA C 13 61.941 0.1 . 1 . . . . . . . . 5844 1 356 . 1 1 30 30 THR CB C 13 70.143 0.1 . 1 . . . . . . . . 5844 1 357 . 1 1 30 30 THR CG2 C 13 21.130 0.1 . 1 . . . . . . . . 5844 1 358 . 1 1 30 30 THR N N 15 115.249 0.1 . 1 . . . . . . . . 5844 1 359 . 1 1 31 31 TYR H H 1 9.791 0.02 . 1 . . . . . . . . 5844 1 360 . 1 1 31 31 TYR HA H 1 5.153 0.02 . 1 . . . . . . . . 5844 1 361 . 1 1 31 31 TYR HB2 H 1 2.881 0.02 . 2 . . . . . . . . 5844 1 362 . 1 1 31 31 TYR HB3 H 1 2.635 0.02 . 2 . . . . . . . . 5844 1 363 . 1 1 31 31 TYR HD1 H 1 6.928 0.02 . 1 . . . . . . . . 5844 1 364 . 1 1 31 31 TYR HE1 H 1 6.727 0.02 . 1 . . . . . . . . 5844 1 365 . 1 1 31 31 TYR HD2 H 1 6.928 0.02 . 1 . . . . . . . . 5844 1 366 . 1 1 31 31 TYR HE2 H 1 6.727 0.02 . 1 . . . . . . . . 5844 1 367 . 1 1 31 31 TYR C C 13 175.531 0.1 . 1 . . . . . . . . 5844 1 368 . 1 1 31 31 TYR CA C 13 55.813 0.1 . 1 . . . . . . . . 5844 1 369 . 1 1 31 31 TYR CB C 13 41.157 0.1 . 1 . . . . . . . . 5844 1 370 . 1 1 31 31 TYR CD1 C 13 133.633 0.1 . 1 . . . . . . . . 5844 1 371 . 1 1 31 31 TYR CE1 C 13 117.584 0.1 . 1 . . . . . . . . 5844 1 372 . 1 1 31 31 TYR CD2 C 13 133.633 0.1 . 1 . . . . . . . . 5844 1 373 . 1 1 31 31 TYR CE2 C 13 117.584 0.1 . 1 . . . . . . . . 5844 1 374 . 1 1 31 31 TYR N N 15 127.894 0.1 . 1 . . . . . . . . 5844 1 375 . 1 1 32 32 THR H H 1 9.143 0.02 . 1 . . . . . . . . 5844 1 376 . 1 1 32 32 THR HA H 1 4.593 0.02 . 1 . . . . . . . . 5844 1 377 . 1 1 32 32 THR HB H 1 4.460 0.02 . 1 . . . . . . . . 5844 1 378 . 1 1 32 32 THR HG21 H 1 1.179 0.02 . 1 . . . . . . . . 5844 1 379 . 1 1 32 32 THR HG22 H 1 1.179 0.02 . 1 . . . . . . . . 5844 1 380 . 1 1 32 32 THR HG23 H 1 1.179 0.02 . 1 . . . . . . . . 5844 1 381 . 1 1 32 32 THR C C 13 173.565 0.1 . 1 . . . . . . . . 5844 1 382 . 1 1 32 32 THR CA C 13 61.611 0.1 . 1 . . . . . . . . 5844 1 383 . 1 1 32 32 THR CB C 13 71.109 0.1 . 1 . . . . . . . . 5844 1 384 . 1 1 32 32 THR CG2 C 13 22.032 0.1 . 1 . . . . . . . . 5844 1 385 . 1 1 32 32 THR N N 15 111.101 0.1 . 1 . . . . . . . . 5844 1 386 . 1 1 33 33 LYS H H 1 8.351 0.02 . 1 . . . . . . . . 5844 1 387 . 1 1 33 33 LYS HA H 1 4.717 0.02 . 1 . . . . . . . . 5844 1 388 . 1 1 33 33 LYS HB2 H 1 1.657 0.02 . 2 . . . . . . . . 5844 1 389 . 1 1 33 33 LYS HB3 H 1 1.337 0.02 . 2 . . . . . . . . 5844 1 390 . 1 1 33 33 LYS HG2 H 1 1.514 0.02 . 2 . . . . . . . . 5844 1 391 . 1 1 33 33 LYS HD2 H 1 1.677 0.02 . 2 . . . . . . . . 5844 1 392 . 1 1 33 33 LYS HD3 H 1 1.775 0.02 . 2 . . . . . . . . 5844 1 393 . 1 1 33 33 LYS HE2 H 1 2.966 0.02 . 2 . . . . . . . . 5844 1 394 . 1 1 33 33 LYS C C 13 174.595 0.1 . 1 . . . . . . . . 5844 1 395 . 1 1 33 33 LYS CA C 13 54.424 0.1 . 1 . . . . . . . . 5844 1 396 . 1 1 33 33 LYS CB C 13 35.335 0.1 . 1 . . . . . . . . 5844 1 397 . 1 1 33 33 LYS CG C 13 23.313 0.1 . 1 . . . . . . . . 5844 1 398 . 1 1 33 33 LYS CD C 13 29.126 0.1 . 1 . . . . . . . . 5844 1 399 . 1 1 33 33 LYS CE C 13 42.253 0.1 . 1 . . . . . . . . 5844 1 400 . 1 1 33 33 LYS N N 15 122.475 0.1 . 1 . . . . . . . . 5844 1 401 . 1 1 34 34 VAL H H 1 8.480 0.02 . 1 . . . . . . . . 5844 1 402 . 1 1 34 34 VAL HA H 1 3.618 0.02 . 1 . . . . . . . . 5844 1 403 . 1 1 34 34 VAL HB H 1 1.799 0.02 . 1 . . . . . . . . 5844 1 404 . 1 1 34 34 VAL HG11 H 1 0.714 0.02 . 1 . . . . . . . . 5844 1 405 . 1 1 34 34 VAL HG12 H 1 0.714 0.02 . 1 . . . . . . . . 5844 1 406 . 1 1 34 34 VAL HG13 H 1 0.714 0.02 . 1 . . . . . . . . 5844 1 407 . 1 1 34 34 VAL HG21 H 1 0.914 0.02 . 1 . . . . . . . . 5844 1 408 . 1 1 34 34 VAL HG22 H 1 0.914 0.02 . 1 . . . . . . . . 5844 1 409 . 1 1 34 34 VAL HG23 H 1 0.914 0.02 . 1 . . . . . . . . 5844 1 410 . 1 1 34 34 VAL C C 13 175.796 0.1 . 1 . . . . . . . . 5844 1 411 . 1 1 34 34 VAL CA C 13 63.644 0.1 . 1 . . . . . . . . 5844 1 412 . 1 1 34 34 VAL CB C 13 31.891 0.1 . 1 . . . . . . . . 5844 1 413 . 1 1 34 34 VAL CG1 C 13 21.249 0.1 . 1 . . . . . . . . 5844 1 414 . 1 1 34 34 VAL CG2 C 13 22.395 0.1 . 1 . . . . . . . . 5844 1 415 . 1 1 34 34 VAL N N 15 122.663 0.1 . 1 . . . . . . . . 5844 1 416 . 1 1 35 35 ASP H H 1 7.714 0.02 . 1 . . . . . . . . 5844 1 417 . 1 1 35 35 ASP HA H 1 4.705 0.02 . 1 . . . . . . . . 5844 1 418 . 1 1 35 35 ASP HB2 H 1 2.535 0.02 . 2 . . . . . . . . 5844 1 419 . 1 1 35 35 ASP HB3 H 1 2.194 0.02 . 2 . . . . . . . . 5844 1 420 . 1 1 35 35 ASP C C 13 176.718 0.1 . 1 . . . . . . . . 5844 1 421 . 1 1 35 35 ASP CA C 13 54.310 0.1 . 1 . . . . . . . . 5844 1 422 . 1 1 35 35 ASP CB C 13 46.385 0.1 . 1 . . . . . . . . 5844 1 423 . 1 1 35 35 ASP N N 15 125.352 0.1 . 1 . . . . . . . . 5844 1 424 . 1 1 36 36 ASP H H 1 9.090 0.02 . 1 . . . . . . . . 5844 1 425 . 1 1 36 36 ASP HA H 1 4.341 0.02 . 1 . . . . . . . . 5844 1 426 . 1 1 36 36 ASP HB2 H 1 2.686 0.02 . 2 . . . . . . . . 5844 1 427 . 1 1 36 36 ASP HB3 H 1 2.684 0.02 . 2 . . . . . . . . 5844 1 428 . 1 1 36 36 ASP C C 13 176.050 0.1 . 1 . . . . . . . . 5844 1 429 . 1 1 36 36 ASP CA C 13 57.092 0.1 . 1 . . . . . . . . 5844 1 430 . 1 1 36 36 ASP CB C 13 40.630 0.1 . 1 . . . . . . . . 5844 1 431 . 1 1 36 36 ASP N N 15 128.363 0.1 . 1 . . . . . . . . 5844 1 432 . 1 1 37 37 SER H H 1 8.950 0.02 . 1 . . . . . . . . 5844 1 433 . 1 1 37 37 SER HA H 1 4.370 0.02 . 1 . . . . . . . . 5844 1 434 . 1 1 37 37 SER HB2 H 1 3.945 0.02 . 2 . . . . . . . . 5844 1 435 . 1 1 37 37 SER HB3 H 1 4.008 0.02 . 2 . . . . . . . . 5844 1 436 . 1 1 37 37 SER C C 13 174.959 0.1 . 1 . . . . . . . . 5844 1 437 . 1 1 37 37 SER CA C 13 59.738 0.1 . 1 . . . . . . . . 5844 1 438 . 1 1 37 37 SER CB C 13 63.838 0.1 . 1 . . . . . . . . 5844 1 439 . 1 1 37 37 SER N N 15 114.863 0.1 . 1 . . . . . . . . 5844 1 440 . 1 1 38 38 GLN H H 1 7.631 0.02 . 1 . . . . . . . . 5844 1 441 . 1 1 38 38 GLN HA H 1 4.519 0.02 . 1 . . . . . . . . 5844 1 442 . 1 1 38 38 GLN HB2 H 1 2.012 0.02 . 2 . . . . . . . . 5844 1 443 . 1 1 38 38 GLN HB3 H 1 1.311 0.02 . 2 . . . . . . . . 5844 1 444 . 1 1 38 38 GLN HG2 H 1 2.390 0.02 . 2 . . . . . . . . 5844 1 445 . 1 1 38 38 GLN HG3 H 1 2.398 0.02 . 2 . . . . . . . . 5844 1 446 . 1 1 38 38 GLN HE21 H 1 7.284 0.02 . 1 . . . . . . . . 5844 1 447 . 1 1 38 38 GLN HE22 H 1 8.204 0.02 . 1 . . . . . . . . 5844 1 448 . 1 1 38 38 GLN CA C 13 53.582 0.1 . 1 . . . . . . . . 5844 1 449 . 1 1 38 38 GLN CB C 13 26.372 0.1 . 1 . . . . . . . . 5844 1 450 . 1 1 38 38 GLN CG C 13 35.863 0.1 . 1 . . . . . . . . 5844 1 451 . 1 1 38 38 GLN N N 15 121.850 0.1 . 1 . . . . . . . . 5844 1 452 . 1 1 38 38 GLN NE2 N 15 112.222 0.1 . 1 . . . . . . . . 5844 1 453 . 1 1 39 39 PRO HA H 1 4.310 0.02 . 1 . . . . . . . . 5844 1 454 . 1 1 39 39 PRO HB2 H 1 2.474 0.02 . 2 . . . . . . . . 5844 1 455 . 1 1 39 39 PRO HB3 H 1 1.134 0.02 . 2 . . . . . . . . 5844 1 456 . 1 1 39 39 PRO HG2 H 1 2.051 0.02 . 2 . . . . . . . . 5844 1 457 . 1 1 39 39 PRO HG3 H 1 1.956 0.02 . 2 . . . . . . . . 5844 1 458 . 1 1 39 39 PRO HD2 H 1 3.895 0.02 . 2 . . . . . . . . 5844 1 459 . 1 1 39 39 PRO HD3 H 1 2.667 0.02 . 2 . . . . . . . . 5844 1 460 . 1 1 39 39 PRO C C 13 177.152 0.1 . 1 . . . . . . . . 5844 1 461 . 1 1 39 39 PRO CA C 13 62.492 0.1 . 1 . . . . . . . . 5844 1 462 . 1 1 39 39 PRO CB C 13 32.913 0.1 . 1 . . . . . . . . 5844 1 463 . 1 1 39 39 PRO CG C 13 27.862 0.1 . 1 . . . . . . . . 5844 1 464 . 1 1 39 39 PRO CD C 13 50.001 0.1 . 1 . . . . . . . . 5844 1 465 . 1 1 40 40 ALA H H 1 8.729 0.02 . 1 . . . . . . . . 5844 1 466 . 1 1 40 40 ALA HA H 1 3.972 0.02 . 1 . . . . . . . . 5844 1 467 . 1 1 40 40 ALA HB1 H 1 1.426 0.02 . 1 . . . . . . . . 5844 1 468 . 1 1 40 40 ALA HB2 H 1 1.426 0.02 . 1 . . . . . . . . 5844 1 469 . 1 1 40 40 ALA HB3 H 1 1.426 0.02 . 1 . . . . . . . . 5844 1 470 . 1 1 40 40 ALA C C 13 179.843 0.1 . 1 . . . . . . . . 5844 1 471 . 1 1 40 40 ALA CA C 13 56.013 0.1 . 1 . . . . . . . . 5844 1 472 . 1 1 40 40 ALA CB C 13 17.680 0.1 . 1 . . . . . . . . 5844 1 473 . 1 1 40 40 ALA N N 15 127.083 0.1 . 1 . . . . . . . . 5844 1 474 . 1 1 41 41 PHE H H 1 8.059 0.02 . 1 . . . . . . . . 5844 1 475 . 1 1 41 41 PHE HA H 1 4.129 0.02 . 1 . . . . . . . . 5844 1 476 . 1 1 41 41 PHE HB2 H 1 2.491 0.02 . 2 . . . . . . . . 5844 1 477 . 1 1 41 41 PHE HB3 H 1 2.847 0.02 . 2 . . . . . . . . 5844 1 478 . 1 1 41 41 PHE HD1 H 1 7.092 0.02 . 1 . . . . . . . . 5844 1 479 . 1 1 41 41 PHE HD2 H 1 7.092 0.02 . 1 . . . . . . . . 5844 1 480 . 1 1 41 41 PHE HE1 H 1 6.749 0.02 . 1 . . . . . . . . 5844 1 481 . 1 1 41 41 PHE HE2 H 1 6.749 0.02 . 1 . . . . . . . . 5844 1 482 . 1 1 41 41 PHE HZ H 1 7.108 0.02 . 1 . . . . . . . . 5844 1 483 . 1 1 41 41 PHE C C 13 175.662 0.1 . 1 . . . . . . . . 5844 1 484 . 1 1 41 41 PHE CA C 13 59.819 0.1 . 1 . . . . . . . . 5844 1 485 . 1 1 41 41 PHE CB C 13 36.834 0.1 . 1 . . . . . . . . 5844 1 486 . 1 1 41 41 PHE CD1 C 13 132.191 0.1 . 1 . . . . . . . . 5844 1 487 . 1 1 41 41 PHE CD2 C 13 132.191 0.1 . 1 . . . . . . . . 5844 1 488 . 1 1 41 41 PHE CE1 C 13 128.727 0.1 . 1 . . . . . . . . 5844 1 489 . 1 1 41 41 PHE CE2 C 13 128.727 0.1 . 1 . . . . . . . . 5844 1 490 . 1 1 41 41 PHE CZ C 13 131.398 0.1 . 1 . . . . . . . . 5844 1 491 . 1 1 41 41 PHE N N 15 112.471 0.1 . 1 . . . . . . . . 5844 1 492 . 1 1 42 42 ILE H H 1 5.614 0.02 . 1 . . . . . . . . 5844 1 493 . 1 1 42 42 ILE HA H 1 3.098 0.02 . 1 . . . . . . . . 5844 1 494 . 1 1 42 42 ILE HB H 1 1.563 0.02 . 1 . . . . . . . . 5844 1 495 . 1 1 42 42 ILE HG12 H 1 0.310 0.02 . 2 . . . . . . . . 5844 1 496 . 1 1 42 42 ILE HG13 H 1 -0.078 0.02 . 2 . . . . . . . . 5844 1 497 . 1 1 42 42 ILE HG21 H 1 -0.131 0.02 . 1 . . . . . . . . 5844 1 498 . 1 1 42 42 ILE HG22 H 1 -0.131 0.02 . 1 . . . . . . . . 5844 1 499 . 1 1 42 42 ILE HG23 H 1 -0.131 0.02 . 1 . . . . . . . . 5844 1 500 . 1 1 42 42 ILE HD11 H 1 0.166 0.02 . 1 . . . . . . . . 5844 1 501 . 1 1 42 42 ILE HD12 H 1 0.166 0.02 . 1 . . . . . . . . 5844 1 502 . 1 1 42 42 ILE HD13 H 1 0.166 0.02 . 1 . . . . . . . . 5844 1 503 . 1 1 42 42 ILE C C 13 177.110 0.1 . 1 . . . . . . . . 5844 1 504 . 1 1 42 42 ILE CA C 13 59.822 0.1 . 1 . . . . . . . . 5844 1 505 . 1 1 42 42 ILE CB C 13 34.539 0.1 . 1 . . . . . . . . 5844 1 506 . 1 1 42 42 ILE CG1 C 13 24.886 0.1 . 1 . . . . . . . . 5844 1 507 . 1 1 42 42 ILE CG2 C 13 16.343 0.1 . 1 . . . . . . . . 5844 1 508 . 1 1 42 42 ILE CD1 C 13 9.941 0.1 . 1 . . . . . . . . 5844 1 509 . 1 1 42 42 ILE N N 15 120.594 0.1 . 1 . . . . . . . . 5844 1 510 . 1 1 43 43 ASN H H 1 7.082 0.02 . 1 . . . . . . . . 5844 1 511 . 1 1 43 43 ASN HA H 1 4.223 0.02 . 1 . . . . . . . . 5844 1 512 . 1 1 43 43 ASN HB2 H 1 2.484 0.02 . 2 . . . . . . . . 5844 1 513 . 1 1 43 43 ASN HB3 H 1 2.761 0.02 . 2 . . . . . . . . 5844 1 514 . 1 1 43 43 ASN HD21 H 1 7.386 0.02 . 1 . . . . . . . . 5844 1 515 . 1 1 43 43 ASN HD22 H 1 6.898 0.02 . 1 . . . . . . . . 5844 1 516 . 1 1 43 43 ASN C C 13 176.972 0.1 . 1 . . . . . . . . 5844 1 517 . 1 1 43 43 ASN CA C 13 55.562 0.1 . 1 . . . . . . . . 5844 1 518 . 1 1 43 43 ASN CB C 13 37.808 0.1 . 1 . . . . . . . . 5844 1 519 . 1 1 43 43 ASN N N 15 117.481 0.1 . 1 . . . . . . . . 5844 1 520 . 1 1 43 43 ASN ND2 N 15 114.020 0.1 . 1 . . . . . . . . 5844 1 521 . 1 1 44 44 ASP H H 1 8.379 0.02 . 1 . . . . . . . . 5844 1 522 . 1 1 44 44 ASP HA H 1 4.247 0.02 . 1 . . . . . . . . 5844 1 523 . 1 1 44 44 ASP HB2 H 1 2.500 0.02 . 2 . . . . . . . . 5844 1 524 . 1 1 44 44 ASP HB3 H 1 2.567 0.02 . 2 . . . . . . . . 5844 1 525 . 1 1 44 44 ASP C C 13 179.368 0.1 . 1 . . . . . . . . 5844 1 526 . 1 1 44 44 ASP CA C 13 57.538 0.1 . 1 . . . . . . . . 5844 1 527 . 1 1 44 44 ASP CB C 13 40.670 0.1 . 1 . . . . . . . . 5844 1 528 . 1 1 44 44 ASP N N 15 117.588 0.1 . 1 . . . . . . . . 5844 1 529 . 1 1 45 45 ILE H H 1 7.604 0.02 . 1 . . . . . . . . 5844 1 530 . 1 1 45 45 ILE HA H 1 3.687 0.02 . 1 . . . . . . . . 5844 1 531 . 1 1 45 45 ILE HB H 1 1.872 0.02 . 1 . . . . . . . . 5844 1 532 . 1 1 45 45 ILE HG12 H 1 2.358 0.02 . 2 . . . . . . . . 5844 1 533 . 1 1 45 45 ILE HG13 H 1 0.845 0.02 . 2 . . . . . . . . 5844 1 534 . 1 1 45 45 ILE HG21 H 1 0.974 0.02 . 1 . . . . . . . . 5844 1 535 . 1 1 45 45 ILE HG22 H 1 0.974 0.02 . 1 . . . . . . . . 5844 1 536 . 1 1 45 45 ILE HG23 H 1 0.974 0.02 . 1 . . . . . . . . 5844 1 537 . 1 1 45 45 ILE HD11 H 1 0.941 0.02 . 1 . . . . . . . . 5844 1 538 . 1 1 45 45 ILE HD12 H 1 0.941 0.02 . 1 . . . . . . . . 5844 1 539 . 1 1 45 45 ILE HD13 H 1 0.941 0.02 . 1 . . . . . . . . 5844 1 540 . 1 1 45 45 ILE C C 13 177.480 0.1 . 1 . . . . . . . . 5844 1 541 . 1 1 45 45 ILE CA C 13 65.907 0.1 . 1 . . . . . . . . 5844 1 542 . 1 1 45 45 ILE CB C 13 37.886 0.1 . 1 . . . . . . . . 5844 1 543 . 1 1 45 45 ILE CG1 C 13 30.284 0.1 . 1 . . . . . . . . 5844 1 544 . 1 1 45 45 ILE CG2 C 13 19.491 0.1 . 1 . . . . . . . . 5844 1 545 . 1 1 45 45 ILE CD1 C 13 14.733 0.1 . 1 . . . . . . . . 5844 1 546 . 1 1 45 45 ILE N N 15 121.473 0.1 . 1 . . . . . . . . 5844 1 547 . 1 1 46 46 LEU H H 1 7.863 0.02 . 1 . . . . . . . . 5844 1 548 . 1 1 46 46 LEU HA H 1 3.833 0.02 . 1 . . . . . . . . 5844 1 549 . 1 1 46 46 LEU HB2 H 1 1.838 0.02 . 2 . . . . . . . . 5844 1 550 . 1 1 46 46 LEU HB3 H 1 1.215 0.02 . 2 . . . . . . . . 5844 1 551 . 1 1 46 46 LEU HG H 1 1.632 0.02 . 1 . . . . . . . . 5844 1 552 . 1 1 46 46 LEU HD11 H 1 0.454 0.02 . 1 . . . . . . . . 5844 1 553 . 1 1 46 46 LEU HD12 H 1 0.454 0.02 . 1 . . . . . . . . 5844 1 554 . 1 1 46 46 LEU HD13 H 1 0.454 0.02 . 1 . . . . . . . . 5844 1 555 . 1 1 46 46 LEU HD21 H 1 0.550 0.02 . 1 . . . . . . . . 5844 1 556 . 1 1 46 46 LEU HD22 H 1 0.550 0.02 . 1 . . . . . . . . 5844 1 557 . 1 1 46 46 LEU HD23 H 1 0.550 0.02 . 1 . . . . . . . . 5844 1 558 . 1 1 46 46 LEU C C 13 178.165 0.1 . 1 . . . . . . . . 5844 1 559 . 1 1 46 46 LEU CA C 13 57.080 0.1 . 1 . . . . . . . . 5844 1 560 . 1 1 46 46 LEU CB C 13 41.967 0.1 . 1 . . . . . . . . 5844 1 561 . 1 1 46 46 LEU CG C 13 26.699 0.1 . 1 . . . . . . . . 5844 1 562 . 1 1 46 46 LEU CD1 C 13 27.035 0.1 . 1 . . . . . . . . 5844 1 563 . 1 1 46 46 LEU CD2 C 13 22.131 0.1 . 1 . . . . . . . . 5844 1 564 . 1 1 46 46 LEU N N 15 118.055 0.1 . 1 . . . . . . . . 5844 1 565 . 1 1 47 47 LYS H H 1 7.161 0.02 . 1 . . . . . . . . 5844 1 566 . 1 1 47 47 LYS HA H 1 4.044 0.02 . 1 . . . . . . . . 5844 1 567 . 1 1 47 47 LYS HB2 H 1 1.987 0.02 . 2 . . . . . . . . 5844 1 568 . 1 1 47 47 LYS HB3 H 1 1.732 0.02 . 2 . . . . . . . . 5844 1 569 . 1 1 47 47 LYS HG2 H 1 1.725 0.02 . 2 . . . . . . . . 5844 1 570 . 1 1 47 47 LYS HG3 H 1 1.357 0.02 . 2 . . . . . . . . 5844 1 571 . 1 1 47 47 LYS HD2 H 1 1.581 0.02 . 2 . . . . . . . . 5844 1 572 . 1 1 47 47 LYS HD3 H 1 1.709 0.02 . 2 . . . . . . . . 5844 1 573 . 1 1 47 47 LYS HE2 H 1 2.803 0.02 . 2 . . . . . . . . 5844 1 574 . 1 1 47 47 LYS HE3 H 1 2.792 0.02 . 2 . . . . . . . . 5844 1 575 . 1 1 47 47 LYS C C 13 177.017 0.1 . 1 . . . . . . . . 5844 1 576 . 1 1 47 47 LYS CA C 13 57.174 0.1 . 1 . . . . . . . . 5844 1 577 . 1 1 47 47 LYS CB C 13 33.031 0.1 . 1 . . . . . . . . 5844 1 578 . 1 1 47 47 LYS CG C 13 25.683 0.1 . 1 . . . . . . . . 5844 1 579 . 1 1 47 47 LYS CD C 13 29.714 0.1 . 1 . . . . . . . . 5844 1 580 . 1 1 47 47 LYS CE C 13 42.290 0.1 . 1 . . . . . . . . 5844 1 581 . 1 1 47 47 LYS N N 15 116.384 0.1 . 1 . . . . . . . . 5844 1 582 . 1 1 48 48 VAL H H 1 7.791 0.02 . 1 . . . . . . . . 5844 1 583 . 1 1 48 48 VAL HA H 1 3.626 0.02 . 1 . . . . . . . . 5844 1 584 . 1 1 48 48 VAL HB H 1 2.524 0.02 . 1 . . . . . . . . 5844 1 585 . 1 1 48 48 VAL HG11 H 1 1.011 0.02 . 1 . . . . . . . . 5844 1 586 . 1 1 48 48 VAL HG12 H 1 1.011 0.02 . 1 . . . . . . . . 5844 1 587 . 1 1 48 48 VAL HG13 H 1 1.011 0.02 . 1 . . . . . . . . 5844 1 588 . 1 1 48 48 VAL HG21 H 1 0.994 0.02 . 1 . . . . . . . . 5844 1 589 . 1 1 48 48 VAL HG22 H 1 0.994 0.02 . 1 . . . . . . . . 5844 1 590 . 1 1 48 48 VAL HG23 H 1 0.994 0.02 . 1 . . . . . . . . 5844 1 591 . 1 1 48 48 VAL C C 13 176.014 0.1 . 1 . . . . . . . . 5844 1 592 . 1 1 48 48 VAL CA C 13 63.747 0.1 . 1 . . . . . . . . 5844 1 593 . 1 1 48 48 VAL CB C 13 30.987 0.1 . 1 . . . . . . . . 5844 1 594 . 1 1 48 48 VAL CG1 C 13 22.915 0.1 . 1 . . . . . . . . 5844 1 595 . 1 1 48 48 VAL CG2 C 13 22.383 0.1 . 1 . . . . . . . . 5844 1 596 . 1 1 48 48 VAL N N 15 124.655 0.1 . 1 . . . . . . . . 5844 1 597 . 1 1 49 49 GLU H H 1 8.569 0.02 . 1 . . . . . . . . 5844 1 598 . 1 1 49 49 GLU HA H 1 3.941 0.02 . 1 . . . . . . . . 5844 1 599 . 1 1 49 49 GLU HB2 H 1 1.996 0.02 . 2 . . . . . . . . 5844 1 600 . 1 1 49 49 GLU HB3 H 1 1.911 0.02 . 2 . . . . . . . . 5844 1 601 . 1 1 49 49 GLU HG2 H 1 2.253 0.02 . 1 . . . . . . . . 5844 1 602 . 1 1 49 49 GLU HG3 H 1 2.253 0.02 . 1 . . . . . . . . 5844 1 603 . 1 1 49 49 GLU C C 13 176.461 0.1 . 1 . . . . . . . . 5844 1 604 . 1 1 49 49 GLU CA C 13 58.393 0.1 . 1 . . . . . . . . 5844 1 605 . 1 1 49 49 GLU CB C 13 29.169 0.1 . 1 . . . . . . . . 5844 1 606 . 1 1 49 49 GLU CG C 13 36.101 0.1 . 1 . . . . . . . . 5844 1 607 . 1 1 49 49 GLU N N 15 130.358 0.1 . 1 . . . . . . . . 5844 1 608 . 1 1 50 50 GLY H H 1 8.768 0.02 . 1 . . . . . . . . 5844 1 609 . 1 1 50 50 GLY HA2 H 1 4.185 0.02 . 2 . . . . . . . . 5844 1 610 . 1 1 50 50 GLY HA3 H 1 3.384 0.02 . 2 . . . . . . . . 5844 1 611 . 1 1 50 50 GLY C C 13 173.991 0.1 . 1 . . . . . . . . 5844 1 612 . 1 1 50 50 GLY CA C 13 44.705 0.1 . 1 . . . . . . . . 5844 1 613 . 1 1 50 50 GLY N N 15 114.068 0.1 . 1 . . . . . . . . 5844 1 614 . 1 1 51 51 VAL H H 1 7.751 0.02 . 1 . . . . . . . . 5844 1 615 . 1 1 51 51 VAL HA H 1 3.768 0.02 . 1 . . . . . . . . 5844 1 616 . 1 1 51 51 VAL HB H 1 2.306 0.02 . 1 . . . . . . . . 5844 1 617 . 1 1 51 51 VAL HG11 H 1 0.806 0.02 . 1 . . . . . . . . 5844 1 618 . 1 1 51 51 VAL HG12 H 1 0.806 0.02 . 1 . . . . . . . . 5844 1 619 . 1 1 51 51 VAL HG13 H 1 0.806 0.02 . 1 . . . . . . . . 5844 1 620 . 1 1 51 51 VAL HG21 H 1 0.754 0.02 . 1 . . . . . . . . 5844 1 621 . 1 1 51 51 VAL HG22 H 1 0.754 0.02 . 1 . . . . . . . . 5844 1 622 . 1 1 51 51 VAL HG23 H 1 0.754 0.02 . 1 . . . . . . . . 5844 1 623 . 1 1 51 51 VAL C C 13 175.262 0.1 . 1 . . . . . . . . 5844 1 624 . 1 1 51 51 VAL CA C 13 64.610 0.1 . 1 . . . . . . . . 5844 1 625 . 1 1 51 51 VAL CB C 13 31.534 0.1 . 1 . . . . . . . . 5844 1 626 . 1 1 51 51 VAL CG1 C 13 21.719 0.1 . 1 . . . . . . . . 5844 1 627 . 1 1 51 51 VAL CG2 C 13 22.636 0.1 . 1 . . . . . . . . 5844 1 628 . 1 1 51 51 VAL N N 15 120.498 0.1 . 1 . . . . . . . . 5844 1 629 . 1 1 52 52 LYS H H 1 9.379 0.02 . 1 . . . . . . . . 5844 1 630 . 1 1 52 52 LYS HA H 1 4.481 0.02 . 1 . . . . . . . . 5844 1 631 . 1 1 52 52 LYS HB2 H 1 1.512 0.02 . 2 . . . . . . . . 5844 1 632 . 1 1 52 52 LYS HB3 H 1 1.341 0.02 . 2 . . . . . . . . 5844 1 633 . 1 1 52 52 LYS HG2 H 1 1.434 0.02 . 2 . . . . . . . . 5844 1 634 . 1 1 52 52 LYS HG3 H 1 1.238 0.02 . 2 . . . . . . . . 5844 1 635 . 1 1 52 52 LYS HD2 H 1 1.666 0.02 . 2 . . . . . . . . 5844 1 636 . 1 1 52 52 LYS HE2 H 1 2.993 0.02 . 2 . . . . . . . . 5844 1 637 . 1 1 52 52 LYS C C 13 175.385 0.1 . 1 . . . . . . . . 5844 1 638 . 1 1 52 52 LYS CA C 13 57.163 0.1 . 1 . . . . . . . . 5844 1 639 . 1 1 52 52 LYS CB C 13 35.786 0.1 . 1 . . . . . . . . 5844 1 640 . 1 1 52 52 LYS CG C 13 24.515 0.1 . 1 . . . . . . . . 5844 1 641 . 1 1 52 52 LYS CD C 13 29.438 0.1 . 1 . . . . . . . . 5844 1 642 . 1 1 52 52 LYS CE C 13 41.825 0.1 . 1 . . . . . . . . 5844 1 643 . 1 1 52 52 LYS N N 15 129.475 0.1 . 1 . . . . . . . . 5844 1 644 . 1 1 53 53 SER H H 1 7.655 0.02 . 1 . . . . . . . . 5844 1 645 . 1 1 53 53 SER HA H 1 4.903 0.02 . 1 . . . . . . . . 5844 1 646 . 1 1 53 53 SER HB2 H 1 3.881 0.02 . 2 . . . . . . . . 5844 1 647 . 1 1 53 53 SER HB3 H 1 3.767 0.02 . 2 . . . . . . . . 5844 1 648 . 1 1 53 53 SER C C 13 172.396 0.1 . 1 . . . . . . . . 5844 1 649 . 1 1 53 53 SER CA C 13 57.730 0.1 . 1 . . . . . . . . 5844 1 650 . 1 1 53 53 SER CB C 13 64.653 0.1 . 1 . . . . . . . . 5844 1 651 . 1 1 53 53 SER N N 15 108.885 0.1 . 1 . . . . . . . . 5844 1 652 . 1 1 54 54 ILE H H 1 8.783 0.02 . 1 . . . . . . . . 5844 1 653 . 1 1 54 54 ILE HA H 1 5.054 0.02 . 1 . . . . . . . . 5844 1 654 . 1 1 54 54 ILE HB H 1 1.846 0.02 . 1 . . . . . . . . 5844 1 655 . 1 1 54 54 ILE HG12 H 1 1.660 0.02 . 2 . . . . . . . . 5844 1 656 . 1 1 54 54 ILE HG13 H 1 1.062 0.02 . 2 . . . . . . . . 5844 1 657 . 1 1 54 54 ILE HG21 H 1 1.021 0.02 . 1 . . . . . . . . 5844 1 658 . 1 1 54 54 ILE HG22 H 1 1.021 0.02 . 1 . . . . . . . . 5844 1 659 . 1 1 54 54 ILE HG23 H 1 1.021 0.02 . 1 . . . . . . . . 5844 1 660 . 1 1 54 54 ILE HD11 H 1 0.886 0.02 . 1 . . . . . . . . 5844 1 661 . 1 1 54 54 ILE HD12 H 1 0.886 0.02 . 1 . . . . . . . . 5844 1 662 . 1 1 54 54 ILE HD13 H 1 0.886 0.02 . 1 . . . . . . . . 5844 1 663 . 1 1 54 54 ILE C C 13 173.244 0.1 . 1 . . . . . . . . 5844 1 664 . 1 1 54 54 ILE CA C 13 60.602 0.1 . 1 . . . . . . . . 5844 1 665 . 1 1 54 54 ILE CB C 13 44.277 0.1 . 1 . . . . . . . . 5844 1 666 . 1 1 54 54 ILE CG1 C 13 27.818 0.1 . 1 . . . . . . . . 5844 1 667 . 1 1 54 54 ILE CG2 C 13 18.616 0.1 . 1 . . . . . . . . 5844 1 668 . 1 1 54 54 ILE CD1 C 13 18.297 0.1 . 1 . . . . . . . . 5844 1 669 . 1 1 54 54 ILE N N 15 119.458 0.1 . 1 . . . . . . . . 5844 1 670 . 1 1 55 55 PHE H H 1 9.142 0.02 . 1 . . . . . . . . 5844 1 671 . 1 1 55 55 PHE HA H 1 5.598 0.02 . 1 . . . . . . . . 5844 1 672 . 1 1 55 55 PHE HB2 H 1 3.256 0.02 . 2 . . . . . . . . 5844 1 673 . 1 1 55 55 PHE HB3 H 1 3.159 0.02 . 2 . . . . . . . . 5844 1 674 . 1 1 55 55 PHE HD1 H 1 7.333 0.02 . 1 . . . . . . . . 5844 1 675 . 1 1 55 55 PHE HD2 H 1 7.333 0.02 . 1 . . . . . . . . 5844 1 676 . 1 1 55 55 PHE HE1 H 1 7.264 0.02 . 1 . . . . . . . . 5844 1 677 . 1 1 55 55 PHE HE2 H 1 7.264 0.02 . 1 . . . . . . . . 5844 1 678 . 1 1 55 55 PHE HZ H 1 6.775 0.02 . 1 . . . . . . . . 5844 1 679 . 1 1 55 55 PHE C C 13 173.761 0.1 . 1 . . . . . . . . 5844 1 680 . 1 1 55 55 PHE CA C 13 55.938 0.1 . 1 . . . . . . . . 5844 1 681 . 1 1 55 55 PHE CB C 13 41.641 0.1 . 1 . . . . . . . . 5844 1 682 . 1 1 55 55 PHE CD1 C 13 131.916 0.1 . 1 . . . . . . . . 5844 1 683 . 1 1 55 55 PHE CD2 C 13 131.916 0.1 . 1 . . . . . . . . 5844 1 684 . 1 1 55 55 PHE CE1 C 13 131.172 0.1 . 1 . . . . . . . . 5844 1 685 . 1 1 55 55 PHE CE2 C 13 131.172 0.1 . 1 . . . . . . . . 5844 1 686 . 1 1 55 55 PHE CZ C 13 130.724 0.1 . 1 . . . . . . . . 5844 1 687 . 1 1 55 55 PHE N N 15 129.664 0.1 . 1 . . . . . . . . 5844 1 688 . 1 1 56 56 HIS H H 1 8.824 0.02 . 1 . . . . . . . . 5844 1 689 . 1 1 56 56 HIS HA H 1 5.531 0.02 . 1 . . . . . . . . 5844 1 690 . 1 1 56 56 HIS HB2 H 1 3.239 0.02 . 2 . . . . . . . . 5844 1 691 . 1 1 56 56 HIS HB3 H 1 2.670 0.02 . 2 . . . . . . . . 5844 1 692 . 1 1 56 56 HIS HD2 H 1 7.256 0.02 . 1 . . . . . . . . 5844 1 693 . 1 1 56 56 HIS C C 13 172.379 0.1 . 1 . . . . . . . . 5844 1 694 . 1 1 56 56 HIS CA C 13 52.836 0.1 . 1 . . . . . . . . 5844 1 695 . 1 1 56 56 HIS CB C 13 37.218 0.1 . 1 . . . . . . . . 5844 1 696 . 1 1 56 56 HIS CD2 C 13 118.543 0.1 . 1 . . . . . . . . 5844 1 697 . 1 1 56 56 HIS N N 15 129.160 0.1 . 1 . . . . . . . . 5844 1 698 . 1 1 57 57 VAL H H 1 8.072 0.02 . 1 . . . . . . . . 5844 1 699 . 1 1 57 57 VAL HA H 1 3.774 0.02 . 1 . . . . . . . . 5844 1 700 . 1 1 57 57 VAL HB H 1 1.217 0.02 . 1 . . . . . . . . 5844 1 701 . 1 1 57 57 VAL HG11 H 1 0.278 0.02 . 1 . . . . . . . . 5844 1 702 . 1 1 57 57 VAL HG12 H 1 0.278 0.02 . 1 . . . . . . . . 5844 1 703 . 1 1 57 57 VAL HG13 H 1 0.278 0.02 . 1 . . . . . . . . 5844 1 704 . 1 1 57 57 VAL HG21 H 1 0.787 0.02 . 1 . . . . . . . . 5844 1 705 . 1 1 57 57 VAL HG22 H 1 0.787 0.02 . 1 . . . . . . . . 5844 1 706 . 1 1 57 57 VAL HG23 H 1 0.787 0.02 . 1 . . . . . . . . 5844 1 707 . 1 1 57 57 VAL C C 13 169.848 0.1 . 1 . . . . . . . . 5844 1 708 . 1 1 57 57 VAL CA C 13 60.176 0.1 . 1 . . . . . . . . 5844 1 709 . 1 1 57 57 VAL CB C 13 34.140 0.1 . 1 . . . . . . . . 5844 1 710 . 1 1 57 57 VAL CG1 C 13 21.368 0.1 . 1 . . . . . . . . 5844 1 711 . 1 1 57 57 VAL CG2 C 13 22.132 0.1 . 1 . . . . . . . . 5844 1 712 . 1 1 57 57 VAL N N 15 127.671 0.1 . 1 . . . . . . . . 5844 1 713 . 1 1 58 58 MET H H 1 9.140 0.02 . 1 . . . . . . . . 5844 1 714 . 1 1 58 58 MET HA H 1 3.804 0.02 . 1 . . . . . . . . 5844 1 715 . 1 1 58 58 MET HB2 H 1 2.136 0.02 . 2 . . . . . . . . 5844 1 716 . 1 1 58 58 MET HB3 H 1 2.212 0.02 . 2 . . . . . . . . 5844 1 717 . 1 1 58 58 MET HG2 H 1 2.666 0.02 . 2 . . . . . . . . 5844 1 718 . 1 1 58 58 MET HG3 H 1 2.668 0.02 . 2 . . . . . . . . 5844 1 719 . 1 1 58 58 MET C C 13 175.156 0.1 . 1 . . . . . . . . 5844 1 720 . 1 1 58 58 MET CA C 13 57.730 0.1 . 1 . . . . . . . . 5844 1 721 . 1 1 58 58 MET CB C 13 31.555 0.1 . 1 . . . . . . . . 5844 1 722 . 1 1 58 58 MET CG C 13 32.834 0.1 . 1 . . . . . . . . 5844 1 723 . 1 1 58 58 MET N N 15 119.988 0.1 . 1 . . . . . . . . 5844 1 724 . 1 1 59 59 ASP H H 1 8.751 0.02 . 1 . . . . . . . . 5844 1 725 . 1 1 59 59 ASP HA H 1 4.938 0.02 . 1 . . . . . . . . 5844 1 726 . 1 1 59 59 ASP HB2 H 1 2.431 0.02 . 2 . . . . . . . . 5844 1 727 . 1 1 59 59 ASP HB3 H 1 3.354 0.02 . 2 . . . . . . . . 5844 1 728 . 1 1 59 59 ASP C C 13 174.038 0.1 . 1 . . . . . . . . 5844 1 729 . 1 1 59 59 ASP CA C 13 52.397 0.1 . 1 . . . . . . . . 5844 1 730 . 1 1 59 59 ASP CB C 13 39.908 0.1 . 1 . . . . . . . . 5844 1 731 . 1 1 59 59 ASP N N 15 122.637 0.1 . 1 . . . . . . . . 5844 1 732 . 1 1 60 60 PHE H H 1 8.971 0.02 . 1 . . . . . . . . 5844 1 733 . 1 1 60 60 PHE HA H 1 5.885 0.02 . 1 . . . . . . . . 5844 1 734 . 1 1 60 60 PHE HB2 H 1 2.981 0.02 . 2 . . . . . . . . 5844 1 735 . 1 1 60 60 PHE HB3 H 1 2.938 0.02 . 2 . . . . . . . . 5844 1 736 . 1 1 60 60 PHE HD1 H 1 7.217 0.02 . 1 . . . . . . . . 5844 1 737 . 1 1 60 60 PHE HD2 H 1 7.217 0.02 . 1 . . . . . . . . 5844 1 738 . 1 1 60 60 PHE HE1 H 1 7.320 0.02 . 1 . . . . . . . . 5844 1 739 . 1 1 60 60 PHE HE2 H 1 7.320 0.02 . 1 . . . . . . . . 5844 1 740 . 1 1 60 60 PHE HZ H 1 7.181 0.02 . 2 . . . . . . . . 5844 1 741 . 1 1 60 60 PHE C C 13 173.686 0.1 . 1 . . . . . . . . 5844 1 742 . 1 1 60 60 PHE CA C 13 56.469 0.1 . 1 . . . . . . . . 5844 1 743 . 1 1 60 60 PHE CB C 13 42.851 0.1 . 1 . . . . . . . . 5844 1 744 . 1 1 60 60 PHE CD1 C 13 133.198 0.1 . 1 . . . . . . . . 5844 1 745 . 1 1 60 60 PHE CD2 C 13 133.198 0.1 . 1 . . . . . . . . 5844 1 746 . 1 1 60 60 PHE CE1 C 13 130.678 0.1 . 1 . . . . . . . . 5844 1 747 . 1 1 60 60 PHE CE2 C 13 130.678 0.1 . 1 . . . . . . . . 5844 1 748 . 1 1 60 60 PHE CZ C 13 129.380 0.1 . 1 . . . . . . . . 5844 1 749 . 1 1 60 60 PHE N N 15 115.459 0.1 . 1 . . . . . . . . 5844 1 750 . 1 1 61 61 ILE H H 1 8.965 0.02 . 1 . . . . . . . . 5844 1 751 . 1 1 61 61 ILE HA H 1 5.780 0.02 . 1 . . . . . . . . 5844 1 752 . 1 1 61 61 ILE HB H 1 1.766 0.02 . 1 . . . . . . . . 5844 1 753 . 1 1 61 61 ILE HG12 H 1 2.033 0.02 . 2 . . . . . . . . 5844 1 754 . 1 1 61 61 ILE HG13 H 1 1.270 0.02 . 2 . . . . . . . . 5844 1 755 . 1 1 61 61 ILE HG21 H 1 0.792 0.02 . 1 . . . . . . . . 5844 1 756 . 1 1 61 61 ILE HG22 H 1 0.792 0.02 . 1 . . . . . . . . 5844 1 757 . 1 1 61 61 ILE HG23 H 1 0.792 0.02 . 1 . . . . . . . . 5844 1 758 . 1 1 61 61 ILE HD11 H 1 0.923 0.02 . 1 . . . . . . . . 5844 1 759 . 1 1 61 61 ILE HD12 H 1 0.923 0.02 . 1 . . . . . . . . 5844 1 760 . 1 1 61 61 ILE HD13 H 1 0.923 0.02 . 1 . . . . . . . . 5844 1 761 . 1 1 61 61 ILE C C 13 175.675 0.1 . 1 . . . . . . . . 5844 1 762 . 1 1 61 61 ILE CA C 13 58.280 0.1 . 1 . . . . . . . . 5844 1 763 . 1 1 61 61 ILE CB C 13 41.093 0.1 . 1 . . . . . . . . 5844 1 764 . 1 1 61 61 ILE CG1 C 13 25.725 0.1 . 1 . . . . . . . . 5844 1 765 . 1 1 61 61 ILE CG2 C 13 18.323 0.1 . 1 . . . . . . . . 5844 1 766 . 1 1 61 61 ILE CD1 C 13 14.183 0.1 . 1 . . . . . . . . 5844 1 767 . 1 1 61 61 ILE N N 15 109.286 0.1 . 1 . . . . . . . . 5844 1 768 . 1 1 62 62 SER H H 1 9.952 0.02 . 1 . . . . . . . . 5844 1 769 . 1 1 62 62 SER HA H 1 5.645 0.02 . 1 . . . . . . . . 5844 1 770 . 1 1 62 62 SER HB2 H 1 4.036 0.02 . 1 . . . . . . . . 5844 1 771 . 1 1 62 62 SER HB3 H 1 4.036 0.02 . 1 . . . . . . . . 5844 1 772 . 1 1 62 62 SER C C 13 175.117 0.1 . 1 . . . . . . . . 5844 1 773 . 1 1 62 62 SER CA C 13 56.894 0.1 . 1 . . . . . . . . 5844 1 774 . 1 1 62 62 SER CB C 13 64.262 0.1 . 1 . . . . . . . . 5844 1 775 . 1 1 62 62 SER N N 15 121.046 0.1 . 1 . . . . . . . . 5844 1 776 . 1 1 63 63 VAL H H 1 9.529 0.02 . 1 . . . . . . . . 5844 1 777 . 1 1 63 63 VAL HA H 1 4.699 0.02 . 1 . . . . . . . . 5844 1 778 . 1 1 63 63 VAL HB H 1 2.243 0.02 . 1 . . . . . . . . 5844 1 779 . 1 1 63 63 VAL HG11 H 1 1.170 0.02 . 1 . . . . . . . . 5844 1 780 . 1 1 63 63 VAL HG12 H 1 1.170 0.02 . 1 . . . . . . . . 5844 1 781 . 1 1 63 63 VAL HG13 H 1 1.170 0.02 . 1 . . . . . . . . 5844 1 782 . 1 1 63 63 VAL HG21 H 1 1.139 0.02 . 1 . . . . . . . . 5844 1 783 . 1 1 63 63 VAL HG22 H 1 1.139 0.02 . 1 . . . . . . . . 5844 1 784 . 1 1 63 63 VAL HG23 H 1 1.139 0.02 . 1 . . . . . . . . 5844 1 785 . 1 1 63 63 VAL C C 13 173.893 0.1 . 1 . . . . . . . . 5844 1 786 . 1 1 63 63 VAL CA C 13 61.707 0.1 . 1 . . . . . . . . 5844 1 787 . 1 1 63 63 VAL CB C 13 34.447 0.1 . 1 . . . . . . . . 5844 1 788 . 1 1 63 63 VAL CG1 C 13 22.012 0.1 . 1 . . . . . . . . 5844 1 789 . 1 1 63 63 VAL CG2 C 13 22.190 0.1 . 1 . . . . . . . . 5844 1 790 . 1 1 63 63 VAL N N 15 129.348 0.1 . 1 . . . . . . . . 5844 1 791 . 1 1 64 64 ASP H H 1 9.093 0.02 . 1 . . . . . . . . 5844 1 792 . 1 1 64 64 ASP HA H 1 6.215 0.02 . 1 . . . . . . . . 5844 1 793 . 1 1 64 64 ASP HB2 H 1 2.429 0.02 . 2 . . . . . . . . 5844 1 794 . 1 1 64 64 ASP HB3 H 1 2.828 0.02 . 2 . . . . . . . . 5844 1 795 . 1 1 64 64 ASP C C 13 176.649 0.1 . 1 . . . . . . . . 5844 1 796 . 1 1 64 64 ASP CA C 13 52.125 0.1 . 1 . . . . . . . . 5844 1 797 . 1 1 64 64 ASP CB C 13 41.773 0.1 . 1 . . . . . . . . 5844 1 798 . 1 1 64 64 ASP N N 15 127.869 0.1 . 1 . . . . . . . . 5844 1 799 . 1 1 65 65 LYS H H 1 9.071 0.02 . 1 . . . . . . . . 5844 1 800 . 1 1 65 65 LYS HA H 1 5.210 0.02 . 1 . . . . . . . . 5844 1 801 . 1 1 65 65 LYS HB2 H 1 1.118 0.02 . 2 . . . . . . . . 5844 1 802 . 1 1 65 65 LYS HB3 H 1 0.449 0.02 . 2 . . . . . . . . 5844 1 803 . 1 1 65 65 LYS HG2 H 1 0.968 0.02 . 2 . . . . . . . . 5844 1 804 . 1 1 65 65 LYS HG3 H 1 0.746 0.02 . 2 . . . . . . . . 5844 1 805 . 1 1 65 65 LYS HD2 H 1 0.173 0.02 . 2 . . . . . . . . 5844 1 806 . 1 1 65 65 LYS HD3 H 1 -1.016 0.02 . 2 . . . . . . . . 5844 1 807 . 1 1 65 65 LYS HE2 H 1 2.639 0.02 . 2 . . . . . . . . 5844 1 808 . 1 1 65 65 LYS HE3 H 1 2.643 0.02 . 2 . . . . . . . . 5844 1 809 . 1 1 65 65 LYS C C 13 175.936 0.1 . 1 . . . . . . . . 5844 1 810 . 1 1 65 65 LYS CA C 13 52.981 0.1 . 1 . . . . . . . . 5844 1 811 . 1 1 65 65 LYS CB C 13 34.777 0.1 . 1 . . . . . . . . 5844 1 812 . 1 1 65 65 LYS CG C 13 22.321 0.1 . 1 . . . . . . . . 5844 1 813 . 1 1 65 65 LYS CD C 13 28.363 0.1 . 1 . . . . . . . . 5844 1 814 . 1 1 65 65 LYS CE C 13 42.792 0.1 . 1 . . . . . . . . 5844 1 815 . 1 1 65 65 LYS N N 15 120.964 0.1 . 1 . . . . . . . . 5844 1 816 . 1 1 66 66 GLU H H 1 8.282 0.02 . 1 . . . . . . . . 5844 1 817 . 1 1 66 66 GLU HA H 1 4.143 0.02 . 1 . . . . . . . . 5844 1 818 . 1 1 66 66 GLU HB2 H 1 2.186 0.02 . 2 . . . . . . . . 5844 1 819 . 1 1 66 66 GLU HB3 H 1 1.609 0.02 . 2 . . . . . . . . 5844 1 820 . 1 1 66 66 GLU HG2 H 1 2.300 0.02 . 2 . . . . . . . . 5844 1 821 . 1 1 66 66 GLU HG3 H 1 2.051 0.02 . 2 . . . . . . . . 5844 1 822 . 1 1 66 66 GLU C C 13 178.756 0.1 . 1 . . . . . . . . 5844 1 823 . 1 1 66 66 GLU CA C 13 55.751 0.1 . 1 . . . . . . . . 5844 1 824 . 1 1 66 66 GLU CB C 13 30.121 0.1 . 1 . . . . . . . . 5844 1 825 . 1 1 66 66 GLU CG C 13 35.198 0.1 . 1 . . . . . . . . 5844 1 826 . 1 1 66 66 GLU N N 15 118.741 0.1 . 1 . . . . . . . . 5844 1 827 . 1 1 67 67 ASN H H 1 9.071 0.02 . 1 . . . . . . . . 5844 1 828 . 1 1 67 67 ASN HA H 1 4.385 0.02 . 1 . . . . . . . . 5844 1 829 . 1 1 67 67 ASN HB2 H 1 2.780 0.02 . 2 . . . . . . . . 5844 1 830 . 1 1 67 67 ASN HB3 H 1 2.778 0.02 . 2 . . . . . . . . 5844 1 831 . 1 1 67 67 ASN HD21 H 1 7.719 0.02 . 1 . . . . . . . . 5844 1 832 . 1 1 67 67 ASN HD22 H 1 6.991 0.02 . 1 . . . . . . . . 5844 1 833 . 1 1 67 67 ASN C C 13 176.421 0.1 . 1 . . . . . . . . 5844 1 834 . 1 1 67 67 ASN CA C 13 56.903 0.1 . 1 . . . . . . . . 5844 1 835 . 1 1 67 67 ASN CB C 13 39.018 0.1 . 1 . . . . . . . . 5844 1 836 . 1 1 67 67 ASN N N 15 122.060 0.1 . 1 . . . . . . . . 5844 1 837 . 1 1 67 67 ASN ND2 N 15 114.356 0.1 . 1 . . . . . . . . 5844 1 838 . 1 1 68 68 ASP H H 1 8.322 0.02 . 1 . . . . . . . . 5844 1 839 . 1 1 68 68 ASP HA H 1 4.527 0.02 . 1 . . . . . . . . 5844 1 840 . 1 1 68 68 ASP HB2 H 1 2.660 0.02 . 2 . . . . . . . . 5844 1 841 . 1 1 68 68 ASP HB3 H 1 2.672 0.02 . 2 . . . . . . . . 5844 1 842 . 1 1 68 68 ASP C C 13 176.143 0.1 . 1 . . . . . . . . 5844 1 843 . 1 1 68 68 ASP CA C 13 53.915 0.1 . 1 . . . . . . . . 5844 1 844 . 1 1 68 68 ASP CB C 13 40.124 0.1 . 1 . . . . . . . . 5844 1 845 . 1 1 68 68 ASP N N 15 112.268 0.1 . 1 . . . . . . . . 5844 1 846 . 1 1 69 69 ALA H H 1 7.131 0.02 . 1 . . . . . . . . 5844 1 847 . 1 1 69 69 ALA HA H 1 4.433 0.02 . 1 . . . . . . . . 5844 1 848 . 1 1 69 69 ALA HB1 H 1 1.282 0.02 . 1 . . . . . . . . 5844 1 849 . 1 1 69 69 ALA HB2 H 1 1.282 0.02 . 1 . . . . . . . . 5844 1 850 . 1 1 69 69 ALA HB3 H 1 1.282 0.02 . 1 . . . . . . . . 5844 1 851 . 1 1 69 69 ALA C C 13 175.954 0.1 . 1 . . . . . . . . 5844 1 852 . 1 1 69 69 ALA CA C 13 51.014 0.1 . 1 . . . . . . . . 5844 1 853 . 1 1 69 69 ALA CB C 13 20.183 0.1 . 1 . . . . . . . . 5844 1 854 . 1 1 69 69 ALA N N 15 122.269 0.1 . 1 . . . . . . . . 5844 1 855 . 1 1 70 70 ASN H H 1 9.052 0.02 . 1 . . . . . . . . 5844 1 856 . 1 1 70 70 ASN HA H 1 5.067 0.02 . 1 . . . . . . . . 5844 1 857 . 1 1 70 70 ASN HB2 H 1 2.861 0.02 . 2 . . . . . . . . 5844 1 858 . 1 1 70 70 ASN HB3 H 1 2.952 0.02 . 2 . . . . . . . . 5844 1 859 . 1 1 70 70 ASN HD21 H 1 7.759 0.02 . 1 . . . . . . . . 5844 1 860 . 1 1 70 70 ASN HD22 H 1 7.019 0.02 . 1 . . . . . . . . 5844 1 861 . 1 1 70 70 ASN C C 13 176.728 0.1 . 1 . . . . . . . . 5844 1 862 . 1 1 70 70 ASN CA C 13 51.256 0.1 . 1 . . . . . . . . 5844 1 863 . 1 1 70 70 ASN CB C 13 41.143 0.1 . 1 . . . . . . . . 5844 1 864 . 1 1 70 70 ASN N N 15 118.796 0.1 . 1 . . . . . . . . 5844 1 865 . 1 1 70 70 ASN ND2 N 15 114.632 0.1 . 1 . . . . . . . . 5844 1 866 . 1 1 71 71 TRP H H 1 9.490 0.02 . 1 . . . . . . . . 5844 1 867 . 1 1 71 71 TRP HA H 1 4.647 0.02 . 1 . . . . . . . . 5844 1 868 . 1 1 71 71 TRP HB2 H 1 3.356 0.02 . 2 . . . . . . . . 5844 1 869 . 1 1 71 71 TRP HB3 H 1 3.273 0.02 . 2 . . . . . . . . 5844 1 870 . 1 1 71 71 TRP HD1 H 1 7.431 0.02 . 1 . . . . . . . . 5844 1 871 . 1 1 71 71 TRP HE1 H 1 9.956 0.02 . 1 . . . . . . . . 5844 1 872 . 1 1 71 71 TRP HZ2 H 1 7.494 0.02 . 1 . . . . . . . . 5844 1 873 . 1 1 71 71 TRP HH2 H 1 7.224 0.02 . 1 . . . . . . . . 5844 1 874 . 1 1 71 71 TRP HZ3 H 1 6.690 0.02 . 1 . . . . . . . . 5844 1 875 . 1 1 71 71 TRP HE3 H 1 7.477 0.02 . 1 . . . . . . . . 5844 1 876 . 1 1 71 71 TRP CZ2 C 13 115.95 0.1 . 1 . . . . . . . . 5844 1 877 . 1 1 71 71 TRP CH2 C 13 125.27 0.1 . 1 . . . . . . . . 5844 1 878 . 1 1 71 71 TRP CZ3 C 13 120.358 0.1 . 1 . . . . . . . . 5844 1 879 . 1 1 71 71 TRP CE3 C 13 120.27 0.1 . 1 . . . . . . . . 5844 1 880 . 1 1 71 71 TRP C C 13 177.891 0.1 . 1 . . . . . . . . 5844 1 881 . 1 1 71 71 TRP CA C 13 60.624 0.1 . 1 . . . . . . . . 5844 1 882 . 1 1 71 71 TRP CB C 13 30.141 0.1 . 1 . . . . . . . . 5844 1 883 . 1 1 71 71 TRP CD1 C 13 128.442 0.1 . 1 . . . . . . . . 5844 1 884 . 1 1 71 71 TRP N N 15 125.989 0.1 . 1 . . . . . . . . 5844 1 885 . 1 1 71 71 TRP NE1 N 15 127.607 0.1 . 1 . . . . . . . . 5844 1 886 . 1 1 72 72 GLU H H 1 9.323 0.02 . 1 . . . . . . . . 5844 1 887 . 1 1 72 72 GLU HA H 1 4.171 0.02 . 1 . . . . . . . . 5844 1 888 . 1 1 72 72 GLU HB2 H 1 2.135 0.02 . 2 . . . . . . . . 5844 1 889 . 1 1 72 72 GLU HB3 H 1 2.058 0.02 . 2 . . . . . . . . 5844 1 890 . 1 1 72 72 GLU HG2 H 1 2.416 0.02 . 1 . . . . . . . . 5844 1 891 . 1 1 72 72 GLU HG3 H 1 2.416 0.02 . 1 . . . . . . . . 5844 1 892 . 1 1 72 72 GLU C C 13 177.775 0.1 . 1 . . . . . . . . 5844 1 893 . 1 1 72 72 GLU CA C 13 59.758 0.1 . 1 . . . . . . . . 5844 1 894 . 1 1 72 72 GLU CB C 13 29.002 0.1 . 1 . . . . . . . . 5844 1 895 . 1 1 72 72 GLU CG C 13 36.943 0.1 . 1 . . . . . . . . 5844 1 896 . 1 1 72 72 GLU N N 15 117.581 0.1 . 1 . . . . . . . . 5844 1 897 . 1 1 73 73 THR H H 1 7.481 0.02 . 1 . . . . . . . . 5844 1 898 . 1 1 73 73 THR HA H 1 4.344 0.02 . 1 . . . . . . . . 5844 1 899 . 1 1 73 73 THR HB H 1 4.352 0.02 . 1 . . . . . . . . 5844 1 900 . 1 1 73 73 THR HG21 H 1 1.274 0.02 . 1 . . . . . . . . 5844 1 901 . 1 1 73 73 THR HG22 H 1 1.274 0.02 . 1 . . . . . . . . 5844 1 902 . 1 1 73 73 THR HG23 H 1 1.274 0.02 . 1 . . . . . . . . 5844 1 903 . 1 1 73 73 THR C C 13 176.175 0.1 . 1 . . . . . . . . 5844 1 904 . 1 1 73 73 THR CA C 13 63.769 0.1 . 1 . . . . . . . . 5844 1 905 . 1 1 73 73 THR CB C 13 69.156 0.1 . 1 . . . . . . . . 5844 1 906 . 1 1 73 73 THR CG2 C 13 22.043 0.1 . 1 . . . . . . . . 5844 1 907 . 1 1 73 73 THR N N 15 111.273 0.1 . 1 . . . . . . . . 5844 1 908 . 1 1 74 74 VAL H H 1 8.012 0.02 . 1 . . . . . . . . 5844 1 909 . 1 1 74 74 VAL HA H 1 3.707 0.02 . 1 . . . . . . . . 5844 1 910 . 1 1 74 74 VAL HB H 1 1.887 0.02 . 1 . . . . . . . . 5844 1 911 . 1 1 74 74 VAL HG11 H 1 0.862 0.02 . 1 . . . . . . . . 5844 1 912 . 1 1 74 74 VAL HG12 H 1 0.862 0.02 . 1 . . . . . . . . 5844 1 913 . 1 1 74 74 VAL HG13 H 1 0.862 0.02 . 1 . . . . . . . . 5844 1 914 . 1 1 74 74 VAL HG21 H 1 0.970 0.02 . 1 . . . . . . . . 5844 1 915 . 1 1 74 74 VAL HG22 H 1 0.970 0.02 . 1 . . . . . . . . 5844 1 916 . 1 1 74 74 VAL HG23 H 1 0.970 0.02 . 1 . . . . . . . . 5844 1 917 . 1 1 74 74 VAL C C 13 177.933 0.1 . 1 . . . . . . . . 5844 1 918 . 1 1 74 74 VAL CA C 13 66.293 0.1 . 1 . . . . . . . . 5844 1 919 . 1 1 74 74 VAL CB C 13 34.587 0.1 . 1 . . . . . . . . 5844 1 920 . 1 1 74 74 VAL CG1 C 13 22.438 0.1 . 1 . . . . . . . . 5844 1 921 . 1 1 74 74 VAL CG2 C 13 22.447 0.1 . 1 . . . . . . . . 5844 1 922 . 1 1 74 74 VAL N N 15 121.666 0.1 . 1 . . . . . . . . 5844 1 923 . 1 1 75 75 LEU H H 1 9.422 0.02 . 1 . . . . . . . . 5844 1 924 . 1 1 75 75 LEU HA H 1 4.364 0.02 . 1 . . . . . . . . 5844 1 925 . 1 1 75 75 LEU HB2 H 1 2.040 0.02 . 1 . . . . . . . . 5844 1 926 . 1 1 75 75 LEU HB3 H 1 2.040 0.02 . 1 . . . . . . . . 5844 1 927 . 1 1 75 75 LEU HG H 1 2.041 0.02 . 1 . . . . . . . . 5844 1 928 . 1 1 75 75 LEU HD11 H 1 0.868 0.02 . 1 . . . . . . . . 5844 1 929 . 1 1 75 75 LEU HD12 H 1 0.868 0.02 . 1 . . . . . . . . 5844 1 930 . 1 1 75 75 LEU HD13 H 1 0.868 0.02 . 1 . . . . . . . . 5844 1 931 . 1 1 75 75 LEU HD21 H 1 0.845 0.02 . 1 . . . . . . . . 5844 1 932 . 1 1 75 75 LEU HD22 H 1 0.845 0.02 . 1 . . . . . . . . 5844 1 933 . 1 1 75 75 LEU HD23 H 1 0.845 0.02 . 1 . . . . . . . . 5844 1 934 . 1 1 75 75 LEU CA C 13 60.234 0.1 . 1 . . . . . . . . 5844 1 935 . 1 1 75 75 LEU CB C 13 39.556 0.1 . 1 . . . . . . . . 5844 1 936 . 1 1 75 75 LEU CG C 13 27.248 0.1 . 1 . . . . . . . . 5844 1 937 . 1 1 75 75 LEU CD1 C 13 23.644 0.1 . 1 . . . . . . . . 5844 1 938 . 1 1 75 75 LEU CD2 C 13 24.254 0.1 . 1 . . . . . . . . 5844 1 939 . 1 1 75 75 LEU N N 15 118.983 0.1 . 1 . . . . . . . . 5844 1 940 . 1 1 76 76 PRO HA H 1 4.518 0.02 . 1 . . . . . . . . 5844 1 941 . 1 1 76 76 PRO HB2 H 1 2.434 0.02 . 2 . . . . . . . . 5844 1 942 . 1 1 76 76 PRO HB3 H 1 1.823 0.02 . 2 . . . . . . . . 5844 1 943 . 1 1 76 76 PRO HG2 H 1 2.235 0.02 . 2 . . . . . . . . 5844 1 944 . 1 1 76 76 PRO HG3 H 1 2.067 0.02 . 2 . . . . . . . . 5844 1 945 . 1 1 76 76 PRO HD2 H 1 3.771 0.02 . 2 . . . . . . . . 5844 1 946 . 1 1 76 76 PRO HD3 H 1 3.487 0.02 . 2 . . . . . . . . 5844 1 947 . 1 1 76 76 PRO C C 13 180.268 0.1 . 1 . . . . . . . . 5844 1 948 . 1 1 76 76 PRO CA C 13 66.204 0.1 . 1 . . . . . . . . 5844 1 949 . 1 1 76 76 PRO CB C 13 31.224 0.1 . 1 . . . . . . . . 5844 1 950 . 1 1 76 76 PRO CG C 13 28.727 0.1 . 1 . . . . . . . . 5844 1 951 . 1 1 76 76 PRO CD C 13 50.483 0.1 . 1 . . . . . . . . 5844 1 952 . 1 1 77 77 LYS H H 1 6.904 0.02 . 1 . . . . . . . . 5844 1 953 . 1 1 77 77 LYS HA H 1 4.158 0.02 . 1 . . . . . . . . 5844 1 954 . 1 1 77 77 LYS HB2 H 1 2.237 0.02 . 2 . . . . . . . . 5844 1 955 . 1 1 77 77 LYS HB3 H 1 1.970 0.02 . 2 . . . . . . . . 5844 1 956 . 1 1 77 77 LYS HG2 H 1 1.756 0.02 . 2 . . . . . . . . 5844 1 957 . 1 1 77 77 LYS HG3 H 1 1.512 0.02 . 2 . . . . . . . . 5844 1 958 . 1 1 77 77 LYS HD2 H 1 1.824 0.02 . 2 . . . . . . . . 5844 1 959 . 1 1 77 77 LYS HD3 H 1 1.835 0.02 . 2 . . . . . . . . 5844 1 960 . 1 1 77 77 LYS HE2 H 1 3.062 0.02 . 2 . . . . . . . . 5844 1 961 . 1 1 77 77 LYS HE3 H 1 3.059 0.02 . 2 . . . . . . . . 5844 1 962 . 1 1 77 77 LYS C C 13 178.997 0.1 . 1 . . . . . . . . 5844 1 963 . 1 1 77 77 LYS CA C 13 58.950 0.1 . 1 . . . . . . . . 5844 1 964 . 1 1 77 77 LYS CB C 13 33.671 0.1 . 1 . . . . . . . . 5844 1 965 . 1 1 77 77 LYS CG C 13 25.967 0.1 . 1 . . . . . . . . 5844 1 966 . 1 1 77 77 LYS CD C 13 29.728 0.1 . 1 . . . . . . . . 5844 1 967 . 1 1 77 77 LYS CE C 13 42.395 0.1 . 1 . . . . . . . . 5844 1 968 . 1 1 77 77 LYS N N 15 115.740 0.1 . 1 . . . . . . . . 5844 1 969 . 1 1 78 78 VAL H H 1 8.054 0.02 . 1 . . . . . . . . 5844 1 970 . 1 1 78 78 VAL HA H 1 3.664 0.02 . 1 . . . . . . . . 5844 1 971 . 1 1 78 78 VAL HB H 1 2.570 0.02 . 1 . . . . . . . . 5844 1 972 . 1 1 78 78 VAL HG11 H 1 1.060 0.02 . 1 . . . . . . . . 5844 1 973 . 1 1 78 78 VAL HG12 H 1 1.060 0.02 . 1 . . . . . . . . 5844 1 974 . 1 1 78 78 VAL HG13 H 1 1.060 0.02 . 1 . . . . . . . . 5844 1 975 . 1 1 78 78 VAL HG21 H 1 1.174 0.02 . 1 . . . . . . . . 5844 1 976 . 1 1 78 78 VAL HG22 H 1 1.174 0.02 . 1 . . . . . . . . 5844 1 977 . 1 1 78 78 VAL HG23 H 1 1.174 0.02 . 1 . . . . . . . . 5844 1 978 . 1 1 78 78 VAL C C 13 177.851 0.1 . 1 . . . . . . . . 5844 1 979 . 1 1 78 78 VAL CA C 13 66.980 0.1 . 1 . . . . . . . . 5844 1 980 . 1 1 78 78 VAL CB C 13 31.618 0.1 . 1 . . . . . . . . 5844 1 981 . 1 1 78 78 VAL CG1 C 13 21.172 0.1 . 1 . . . . . . . . 5844 1 982 . 1 1 78 78 VAL CG2 C 13 23.651 0.1 . 1 . . . . . . . . 5844 1 983 . 1 1 78 78 VAL N N 15 121.351 0.1 . 1 . . . . . . . . 5844 1 984 . 1 1 79 79 GLU H H 1 8.853 0.02 . 1 . . . . . . . . 5844 1 985 . 1 1 79 79 GLU HA H 1 3.968 0.02 . 1 . . . . . . . . 5844 1 986 . 1 1 79 79 GLU HB2 H 1 2.095 0.02 . 2 . . . . . . . . 5844 1 987 . 1 1 79 79 GLU HB3 H 1 2.126 0.02 . 2 . . . . . . . . 5844 1 988 . 1 1 79 79 GLU HG2 H 1 2.446 0.02 . 2 . . . . . . . . 5844 1 989 . 1 1 79 79 GLU HG3 H 1 2.040 0.02 . 2 . . . . . . . . 5844 1 990 . 1 1 79 79 GLU C C 13 179.769 0.1 . 1 . . . . . . . . 5844 1 991 . 1 1 79 79 GLU CA C 13 60.369 0.1 . 1 . . . . . . . . 5844 1 992 . 1 1 79 79 GLU CB C 13 29.786 0.1 . 1 . . . . . . . . 5844 1 993 . 1 1 79 79 GLU CG C 13 36.953 0.1 . 1 . . . . . . . . 5844 1 994 . 1 1 79 79 GLU N N 15 117.081 0.1 . 1 . . . . . . . . 5844 1 995 . 1 1 80 80 ALA H H 1 7.603 0.02 . 1 . . . . . . . . 5844 1 996 . 1 1 80 80 ALA HA H 1 4.192 0.02 . 1 . . . . . . . . 5844 1 997 . 1 1 80 80 ALA HB1 H 1 1.537 0.02 . 1 . . . . . . . . 5844 1 998 . 1 1 80 80 ALA HB2 H 1 1.537 0.02 . 1 . . . . . . . . 5844 1 999 . 1 1 80 80 ALA HB3 H 1 1.537 0.02 . 1 . . . . . . . . 5844 1 1000 . 1 1 80 80 ALA C C 13 179.560 0.1 . 1 . . . . . . . . 5844 1 1001 . 1 1 80 80 ALA CA C 13 54.425 0.1 . 1 . . . . . . . . 5844 1 1002 . 1 1 80 80 ALA CB C 13 18.257 0.1 . 1 . . . . . . . . 5844 1 1003 . 1 1 80 80 ALA N N 15 119.149 0.1 . 1 . . . . . . . . 5844 1 1004 . 1 1 81 81 VAL H H 1 7.413 0.02 . 1 . . . . . . . . 5844 1 1005 . 1 1 81 81 VAL HA H 1 3.604 0.02 . 1 . . . . . . . . 5844 1 1006 . 1 1 81 81 VAL HB H 1 2.179 0.02 . 1 . . . . . . . . 5844 1 1007 . 1 1 81 81 VAL HG11 H 1 0.654 0.02 . 1 . . . . . . . . 5844 1 1008 . 1 1 81 81 VAL HG12 H 1 0.654 0.02 . 1 . . . . . . . . 5844 1 1009 . 1 1 81 81 VAL HG13 H 1 0.654 0.02 . 1 . . . . . . . . 5844 1 1010 . 1 1 81 81 VAL HG21 H 1 0.862 0.02 . 1 . . . . . . . . 5844 1 1011 . 1 1 81 81 VAL HG22 H 1 0.862 0.02 . 1 . . . . . . . . 5844 1 1012 . 1 1 81 81 VAL HG23 H 1 0.862 0.02 . 1 . . . . . . . . 5844 1 1013 . 1 1 81 81 VAL C C 13 177.465 0.1 . 1 . . . . . . . . 5844 1 1014 . 1 1 81 81 VAL CA C 13 65.286 0.1 . 1 . . . . . . . . 5844 1 1015 . 1 1 81 81 VAL CB C 13 31.278 0.1 . 1 . . . . . . . . 5844 1 1016 . 1 1 81 81 VAL CG1 C 13 21.069 0.1 . 1 . . . . . . . . 5844 1 1017 . 1 1 81 81 VAL CG2 C 13 21.805 0.1 . 1 . . . . . . . . 5844 1 1018 . 1 1 81 81 VAL N N 15 117.374 0.1 . 1 . . . . . . . . 5844 1 1019 . 1 1 82 82 PHE H H 1 7.266 0.02 . 1 . . . . . . . . 5844 1 1020 . 1 1 82 82 PHE HA H 1 4.310 0.02 . 1 . . . . . . . . 5844 1 1021 . 1 1 82 82 PHE HB2 H 1 3.450 0.02 . 2 . . . . . . . . 5844 1 1022 . 1 1 82 82 PHE HB3 H 1 2.908 0.02 . 2 . . . . . . . . 5844 1 1023 . 1 1 82 82 PHE HD1 H 1 7.214 0.02 . 1 . . . . . . . . 5844 1 1024 . 1 1 82 82 PHE HD2 H 1 7.214 0.02 . 1 . . . . . . . . 5844 1 1025 . 1 1 82 82 PHE HE1 H 1 6.767 0.02 . 1 . . . . . . . . 5844 1 1026 . 1 1 82 82 PHE HE2 H 1 6.767 0.02 . 1 . . . . . . . . 5844 1 1027 . 1 1 82 82 PHE HZ H 1 6.915 0.02 . 1 . . . . . . . . 5844 1 1028 . 1 1 82 82 PHE C C 13 176.057 0.1 . 1 . . . . . . . . 5844 1 1029 . 1 1 82 82 PHE CA C 13 59.395 0.1 . 1 . . . . . . . . 5844 1 1030 . 1 1 82 82 PHE CB C 13 39.404 0.1 . 1 . . . . . . . . 5844 1 1031 . 1 1 82 82 PHE CD1 C 13 131.909 0.1 . 1 . . . . . . . . 5844 1 1032 . 1 1 82 82 PHE CD2 C 13 131.909 0.1 . 1 . . . . . . . . 5844 1 1033 . 1 1 82 82 PHE CE1 C 13 130.240 0.1 . 1 . . . . . . . . 5844 1 1034 . 1 1 82 82 PHE CE2 C 13 130.240 0.1 . 1 . . . . . . . . 5844 1 1035 . 1 1 82 82 PHE CZ C 13 128.924 0.1 . 1 . . . . . . . . 5844 1 1036 . 1 1 82 82 PHE N N 15 115.771 0.1 . 1 . . . . . . . . 5844 1 1037 . 1 1 83 83 GLU H H 1 7.681 0.02 . 1 . . . . . . . . 5844 1 1038 . 1 1 83 83 GLU HA H 1 4.321 0.02 . 1 . . . . . . . . 5844 1 1039 . 1 1 83 83 GLU HB2 H 1 2.187 0.02 . 2 . . . . . . . . 5844 1 1040 . 1 1 83 83 GLU HB3 H 1 2.050 0.02 . 2 . . . . . . . . 5844 1 1041 . 1 1 83 83 GLU HG2 H 1 2.350 0.02 . 1 . . . . . . . . 5844 1 1042 . 1 1 83 83 GLU HG3 H 1 2.350 0.02 . 1 . . . . . . . . 5844 1 1043 . 1 1 83 83 GLU C C 13 176.796 0.1 . 1 . . . . . . . . 5844 1 1044 . 1 1 83 83 GLU CA C 13 56.783 0.1 . 1 . . . . . . . . 5844 1 1045 . 1 1 83 83 GLU CB C 13 30.241 0.1 . 1 . . . . . . . . 5844 1 1046 . 1 1 83 83 GLU CG C 13 36.147 0.1 . 1 . . . . . . . . 5844 1 1047 . 1 1 83 83 GLU N N 15 119.191 0.1 . 1 . . . . . . . . 5844 1 1048 . 1 1 84 84 LEU H H 1 7.903 0.02 . 1 . . . . . . . . 5844 1 1049 . 1 1 84 84 LEU HA H 1 4.237 0.02 . 1 . . . . . . . . 5844 1 1050 . 1 1 84 84 LEU HB2 H 1 1.657 0.02 . 2 . . . . . . . . 5844 1 1051 . 1 1 84 84 LEU HB3 H 1 1.450 0.02 . 2 . . . . . . . . 5844 1 1052 . 1 1 84 84 LEU HG H 1 1.680 0.02 . 1 . . . . . . . . 5844 1 1053 . 1 1 84 84 LEU HD11 H 1 0.904 0.02 . 1 . . . . . . . . 5844 1 1054 . 1 1 84 84 LEU HD12 H 1 0.904 0.02 . 1 . . . . . . . . 5844 1 1055 . 1 1 84 84 LEU HD13 H 1 0.904 0.02 . 1 . . . . . . . . 5844 1 1056 . 1 1 84 84 LEU HD21 H 1 0.861 0.02 . 1 . . . . . . . . 5844 1 1057 . 1 1 84 84 LEU HD22 H 1 0.861 0.02 . 1 . . . . . . . . 5844 1 1058 . 1 1 84 84 LEU HD23 H 1 0.861 0.02 . 1 . . . . . . . . 5844 1 1059 . 1 1 84 84 LEU C C 13 177.692 0.1 . 1 . . . . . . . . 5844 1 1060 . 1 1 84 84 LEU CA C 13 55.723 0.1 . 1 . . . . . . . . 5844 1 1061 . 1 1 84 84 LEU CB C 13 42.338 0.1 . 1 . . . . . . . . 5844 1 1062 . 1 1 84 84 LEU CG C 13 26.948 0.1 . 1 . . . . . . . . 5844 1 1063 . 1 1 84 84 LEU CD1 C 13 24.950 0.1 . 1 . . . . . . . . 5844 1 1064 . 1 1 84 84 LEU CD2 C 13 23.501 0.1 . 1 . . . . . . . . 5844 1 1065 . 1 1 84 84 LEU N N 15 121.583 0.1 . 1 . . . . . . . . 5844 1 1066 . 1 1 85 85 GLU H H 1 8.252 0.02 . 1 . . . . . . . . 5844 1 1067 . 1 1 85 85 GLU HA H 1 4.123 0.02 . 1 . . . . . . . . 5844 1 1068 . 1 1 85 85 GLU HB2 H 1 1.934 0.02 . 1 . . . . . . . . 5844 1 1069 . 1 1 85 85 GLU HB3 H 1 1.934 0.02 . 1 . . . . . . . . 5844 1 1070 . 1 1 85 85 GLU HG2 H 1 2.175 0.02 . 1 . . . . . . . . 5844 1 1071 . 1 1 85 85 GLU HG3 H 1 2.175 0.02 . 1 . . . . . . . . 5844 1 1072 . 1 1 85 85 GLU C C 13 176.561 0.1 . 1 . . . . . . . . 5844 1 1073 . 1 1 85 85 GLU CA C 13 56.980 0.1 . 1 . . . . . . . . 5844 1 1074 . 1 1 85 85 GLU CB C 13 30.050 0.1 . 1 . . . . . . . . 5844 1 1075 . 1 1 85 85 GLU CG C 13 36.093 0.1 . 1 . . . . . . . . 5844 1 1076 . 1 1 85 85 GLU N N 15 120.473 0.1 . 1 . . . . . . . . 5844 1 1077 . 1 1 86 86 HIS H H 1 8.230 0.02 . 1 . . . . . . . . 5844 1 1078 . 1 1 86 86 HIS HA H 1 4.587 0.02 . 1 . . . . . . . . 5844 1 1079 . 1 1 86 86 HIS HB2 H 1 3.122 0.02 . 2 . . . . . . . . 5844 1 1080 . 1 1 86 86 HIS HB3 H 1 3.127 0.02 . 2 . . . . . . . . 5844 1 1081 . 1 1 86 86 HIS C C 13 173.902 0.1 . 1 . . . . . . . . 5844 1 1082 . 1 1 86 86 HIS CA C 13 56.036 0.1 . 1 . . . . . . . . 5844 1 1083 . 1 1 86 86 HIS CB C 13 29.924 0.1 . 1 . . . . . . . . 5844 1 1084 . 1 1 86 86 HIS N N 15 118.888 0.1 . 1 . . . . . . . . 5844 1 1085 . 1 1 87 87 HIS H H 1 8.163 0.02 . 1 . . . . . . . . 5844 1 1086 . 1 1 87 87 HIS HA H 1 4.412 0.02 . 1 . . . . . . . . 5844 1 1087 . 1 1 87 87 HIS CA C 13 57.230 0.1 . 1 . . . . . . . . 5844 1 1088 . 1 1 87 87 HIS CB C 13 27.970 0.1 . 1 . . . . . . . . 5844 1 1089 . 1 1 87 87 HIS N N 15 125.354 0.1 . 1 . . . . . . . . 5844 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_ZR18_JNH_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_ZR18_JNH_1 _Coupling_constant_list.Entry_ID 5844 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5844 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 ILE H . . . . 1 1 3 3 ILE HA . . . 7.161305 . . 1.5 . . . . . . . . . . . 5844 1 2 3JHNHA . 1 1 4 4 ILE H . . . . 1 1 4 4 ILE HA . . . 9.441862988 . . 1.5 . . . . . . . . . . . 5844 1 3 3JHNHA . 1 1 5 5 SER H . . . . 1 1 5 5 SER HA . . . 5.543632785 . . 1.5 . . . . . . . . . . . 5844 1 4 3JHNHA . 1 1 6 6 ILE H . . . . 1 1 6 6 ILE HA . . . 8.332497114 . . 1.5 . . . . . . . . . . . 5844 1 5 3JHNHA . 1 1 7 7 SER H . . . . 1 1 7 7 SER HA . . . 8.700376249 . . 1.5 . . . . . . . . . . . 5844 1 6 3JHNHA . 1 1 9 9 THR H . . . . 1 1 9 9 THR HA . . . 8.886650437 . . 1.5 . . . . . . . . . . . 5844 1 7 3JHNHA . 1 1 11 11 ASN H . . . . 1 1 11 11 ASN HA . . . 8.859041395 . . 1.5 . . . . . . . . . . . 5844 1 8 3JHNHA . 1 1 13 13 ASN H . . . . 1 1 13 13 ASN HA . . . 7.715157136 . . 1.5 . . . . . . . . . . . 5844 1 9 3JHNHA . 1 1 14 14 THR H . . . . 1 1 14 14 THR HA . . . 8.569546719 . . 1.5 . . . . . . . . . . . 5844 1 10 3JHNHA . 1 1 15 15 MET H . . . . 1 1 15 15 MET HA . . . 9.492699302 . . 1.5 . . . . . . . . . . . 5844 1 11 3JHNHA . 1 1 16 16 LYS H . . . . 1 1 16 16 LYS HA . . . 8.465546532 . . 1.5 . . . . . . . . . . . 5844 1 12 3JHNHA . 1 1 17 17 ILE H . . . . 1 1 17 17 ILE HA . . . 8.762523283 . . 1.5 . . . . . . . . . . . 5844 1 13 3JHNHA . 1 1 18 18 THR H . . . . 1 1 18 18 THR HA . . . 8.038368926 . . 1.5 . . . . . . . . . . . 5844 1 14 3JHNHA . 1 1 19 19 LEU H . . . . 1 1 19 19 LEU HA . . . 8.905885455 . . 1.5 . . . . . . . . . . . 5844 1 15 3JHNHA . 1 1 20 20 SER H . . . . 1 1 20 20 SER HA . . . 4.470084507 . . 1.5 . . . . . . . . . . . 5844 1 16 3JHNHA . 1 1 21 21 GLU H . . . . 1 1 21 21 GLU HA . . . 8.226776808 . . 1.5 . . . . . . . . . . . 5844 1 17 3JHNHA . 1 1 22 22 SER H . . . . 1 1 22 22 SER HA . . . 8.250998359 . . 1.5 . . . . . . . . . . . 5844 1 18 3JHNHA . 1 1 23 23 ARG H . . . . 1 1 23 23 ARG HA . . . 5.677460333 . . 1.5 . . . . . . . . . . . 5844 1 19 3JHNHA . 1 1 24 24 GLU H . . . . 1 1 24 24 GLU HA . . . 6.108120731 . . 1.5 . . . . . . . . . . . 5844 1 20 3JHNHA . 1 1 26 26 MET H . . . . 1 1 26 26 MET HA . . . 8.515035135 . . 1.5 . . . . . . . . . . . 5844 1 21 3JHNHA . 1 1 27 27 THR H . . . . 1 1 27 27 THR HA . . . 6.128236277 . . 1.5 . . . . . . . . . . . 5844 1 22 3JHNHA . 1 1 28 28 SER H . . . . 1 1 28 28 SER HA . . . 7.107440415 . . 1.5 . . . . . . . . . . . 5844 1 23 3JHNHA . 1 1 30 30 THR H . . . . 1 1 30 30 THR HA . . . 9.352278328 . . 1.5 . . . . . . . . . . . 5844 1 24 3JHNHA . 1 1 31 31 TYR H . . . . 1 1 31 31 TYR HA . . . 9.245790152 . . 1.5 . . . . . . . . . . . 5844 1 25 3JHNHA . 1 1 32 32 THR H . . . . 1 1 32 32 THR HA . . . 10.40293293 . . 1.5 . . . . . . . . . . . 5844 1 26 3JHNHA . 1 1 33 33 LYS H . . . . 1 1 33 33 LYS HA . . . 7.297824647 . . 1.5 . . . . . . . . . . . 5844 1 27 3JHNHA . 1 1 34 34 VAL H . . . . 1 1 34 34 VAL HA . . . 4.782008627 . . 1.5 . . . . . . . . . . . 5844 1 28 3JHNHA . 1 1 35 35 ASP H . . . . 1 1 35 35 ASP HA . . . 6.938272585 . . 1.5 . . . . . . . . . . . 5844 1 29 3JHNHA . 1 1 40 40 ALA H . . . . 1 1 40 40 ALA HA . . . 2.085276627 . . 1.5 . . . . . . . . . . . 5844 1 30 3JHNHA . 1 1 41 41 PHE H . . . . 1 1 41 41 PHE HA . . . 2.749423709 . . 1.5 . . . . . . . . . . . 5844 1 31 3JHNHA . 1 1 43 43 ASN H . . . . 1 1 43 43 ASN HA . . . 4.385856379 . . 1.5 . . . . . . . . . . . 5844 1 32 3JHNHA . 1 1 44 44 ASP H . . . . 1 1 44 44 ASP HA . . . 3.167012744 . . 1.5 . . . . . . . . . . . 5844 1 33 3JHNHA . 1 1 47 47 LYS H . . . . 1 1 47 47 LYS HA . . . 7.218113671 . . 1.5 . . . . . . . . . . . 5844 1 34 3JHNHA . 1 1 48 48 VAL H . . . . 1 1 48 48 VAL HA . . . 6.41963834 . . 2.5 . . . . . . . . . . . 5844 1 35 3JHNHA . 1 1 49 49 GLU H . . . . 1 1 49 49 GLU HA . . . 3.282963306 . . 2.5 . . . . . . . . . . . 5844 1 36 3JHNHA . 1 1 51 51 VAL H . . . . 1 1 51 51 VAL HA . . . 7.15642709 . . 2.5 . . . . . . . . . . . 5844 1 37 3JHNHA . 1 1 52 52 LYS H . . . . 1 1 52 52 LYS HA . . . 9.482170237 . . 2.5 . . . . . . . . . . . 5844 1 38 3JHNHA . 1 1 53 53 SER H . . . . 1 1 53 53 SER HA . . . 5.932964586 . . 1.5 . . . . . . . . . . . 5844 1 39 3JHNHA . 1 1 54 54 ILE H . . . . 1 1 54 54 ILE HA . . . 9.02177036 . . 1.5 . . . . . . . . . . . 5844 1 40 3JHNHA . 1 1 55 55 PHE H . . . . 1 1 55 55 PHE HA . . . 9.19290177 . . 1.5 . . . . . . . . . . . 5844 1 41 3JHNHA . 1 1 56 56 HIS H . . . . 1 1 56 56 HIS HA . . . 8.848052573 . . 1.5 . . . . . . . . . . . 5844 1 42 3JHNHA . 1 1 57 57 VAL H . . . . 1 1 57 57 VAL HA . . . 6.682479509 . . 1.5 . . . . . . . . . . . 5844 1 43 3JHNHA . 1 1 58 58 MET H . . . . 1 1 58 58 MET HA . . . 6.137393668 . . 1.5 . . . . . . . . . . . 5844 1 44 3JHNHA . 1 1 59 59 ASP H . . . . 1 1 59 59 ASP HA . . . 8.942601396 . . 1.5 . . . . . . . . . . . 5844 1 45 3JHNHA . 1 1 61 61 ILE H . . . . 1 1 61 61 ILE HA . . . 9.074134652 . . 1.5 . . . . . . . . . . . 5844 1 46 3JHNHA . 1 1 62 62 SER H . . . . 1 1 62 62 SER HA . . . 9.253679216 . . 1.5 . . . . . . . . . . . 5844 1 47 3JHNHA . 1 1 63 63 VAL H . . . . 1 1 63 63 VAL HA . . . 8.795792761 . . 1.5 . . . . . . . . . . . 5844 1 48 3JHNHA . 1 1 69 69 ALA H . . . . 1 1 69 69 ALA HA . . . 8.127345558 . . 1.5 . . . . . . . . . . . 5844 1 49 3JHNHA . 1 1 70 70 ASN H . . . . 1 1 70 70 ASN HA . . . 9.074244947 . . 1.5 . . . . . . . . . . . 5844 1 50 3JHNHA . 1 1 72 72 GLU H . . . . 1 1 72 72 GLU HA . . . 3.686959119 . . 1.5 . . . . . . . . . . . 5844 1 51 3JHNHA . 1 1 73 73 THR H . . . . 1 1 73 73 THR HA . . . 7.000978 . . 2.5 . . . . . . . . . . . 5844 1 52 3JHNHA . 1 1 77 77 LYS H . . . . 1 1 77 77 LYS HA . . . 6.917335741 . . 2.5 . . . . . . . . . . . 5844 1 53 3JHNHA . 1 1 79 79 GLU H . . . . 1 1 79 79 GLU HA . . . 3.297776798 . . 1.5 . . . . . . . . . . . 5844 1 54 3JHNHA . 1 1 80 80 ALA H . . . . 1 1 80 80 ALA HA . . . 3.51270444 . . 1.5 . . . . . . . . . . . 5844 1 55 3JHNHA . 1 1 81 81 VAL H . . . . 1 1 81 81 VAL HA . . . 4.440342804 . . 1.5 . . . . . . . . . . . 5844 1 56 3JHNHA . 1 1 82 82 PHE H . . . . 1 1 82 82 PHE HA . . . 7.56036679 . . 1.5 . . . . . . . . . . . 5844 1 57 3JHNHA . 1 1 83 83 GLU H . . . . 1 1 83 83 GLU HA . . . 6.82066062 . . 1.5 . . . . . . . . . . . 5844 1 58 3JHNHA . 1 1 84 84 LEU H . . . . 1 1 84 84 LEU HA . . . 6.173641033 . . 1.5 . . . . . . . . . . . 5844 1 59 3JHNHA . 1 1 85 85 GLU H . . . . 1 1 85 85 GLU HA . . . 5.902362366 . . 1.5 . . . . . . . . . . . 5844 1 60 3JHNHA . 1 1 87 87 HIS H . . . . 1 1 87 87 HIS HA . . . 7.714874565 . . 1.5 . . . . . . . . . . . 5844 1 stop_ save_