data_5844
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_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5844
_Entry.Title
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ZR18 Structure determination
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_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 .
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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
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_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5844
coupling_constants 1 5844
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_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
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_Release.Release_number
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_Release.Date
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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
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# Citations #
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_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 .
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_Citation.Conference_abstract_number .
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_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 15292
_Citation.Page_last 15299
_Citation.Year 2006
_Citation.Details .
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_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
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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 .
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_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
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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
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_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
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_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_
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_Citation_author.First_initial
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_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
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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 .
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_Citation.Page_first .
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_Citation.Year .
_Citation.Details .
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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
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_Citation_author.First_initial
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_Citation_author.Family_title
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_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
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_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
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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.
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_Citation.Title .
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_Citation.Conference_end_date .
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_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
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_Citation.Year .
_Citation.Details .
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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 .
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_Citation.Book_publisher_city .
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_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.
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loop_
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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
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_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 .
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_Citation.Thesis_institution_country .
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_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
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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 .
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_Citation.Book_publisher_city .
_Citation.Book_ISBN .
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_Citation.Conference_site .
_Citation.Conference_state_province .
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_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.
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_Citation_author.Citation_ID
1 G. Cornilescu G. . . 5844 9
2 F. Delaglio F. . . 5844 9
3 A. Bax A. . . 5844 9
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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_