data_5691
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_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5691
_Entry.Title
;
Solution Structure of the 30S ribosomal protein S28E from Pyrococcus horikoshii.
Northeast Structural Genomics Consortium target JR19
;
_Entry.Type .
_Entry.Version_type original
_Entry.Submission_date 2003-02-12
_Entry.Accession_date 2003-02-12
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
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_Entry_author.Ordinal
_Entry_author.Given_name
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_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 James Aramini . M. . 5691
2 John Cort . R. . 5691
3 Y. Huang . J. . 5691
4 Rong Xiao . . . 5691
5 Thomas Acton . B. . 5691
6 Chi Ho . K. . 5691
7 Liang-yu Shih . . . 5691
8 Micheal Kennedy . A. . 5691
9 Gaetano Montelione . T. . 5691
stop_
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_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5691
coupling_constants 1 5691
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_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 543 5691
'13C chemical shifts' 333 5691
'15N chemical shifts' 76 5691
'coupling constants' 45 5691
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_Release.Release_number
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_Release.Date
_Release.Submission_date
_Release.Type
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_Release.Detail
_Release.Entry_ID
2 . . 2009-07-13 2003-02-12 update BMRB 'added time domain data' 5691
1 . . 2003-02-25 2003-02-12 original author 'original release' 5691
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# Citations #
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save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5691
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 14627742
_Citation.Full_citation .
_Citation.Title
;
Solution NMR structure of the 30S ribosomal protein S28E from Pyrococcus
horikoshii.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Protein Sci.'
_Citation.Journal_name_full .
_Citation.Journal_volume 12
_Citation.Journal_issue 12
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
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_Citation.Conference_site .
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_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 2823
_Citation.Page_last 2830
_Citation.Year 2003
_Citation.Details .
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_Citation_author.Family_title
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_Citation_author.Citation_ID
1 James Aramini . M. . 5691 1
2 Y. Huang . J. . 5691 1
3 John Cort . R. . 5691 1
4 S. Goldsmith-Fischman . . . 5691 1
5 Rong Xiao . . . 5691 1
6 Liang-yu Shih . . . 5691 1
7 Chi Ho . K. . 5691 1
8 J. Liu . . . 5691 1
9 B. Rost . . . 5691 1
10 B. Honig . . . 5691 1
11 M. Kennedy . A. . 5691 1
12 Thomas Acton . B. . 5691 1
13 Gaetano Montelione . T. . 5691 1
stop_
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_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'structural genomics' 5691 1
'Northeast Structural Genomics Consortium' 5691 1
JR19 5691 1
'ribosomal protein' 5691 1
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save_ref-1
_Citation.Sf_category citations
_Citation.Sf_framecode ref-1
_Citation.Entry_ID 5691
_Citation.ID 2
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 9679194
_Citation.Full_citation 'Kawarabayasi et al. (1998) DNA Res. 5, 55-76'
_Citation.Title 'Complete sequence and gene organization of the genome of a hyper-thermophilic archaebacterium, Pyrococcus horikoshii OT3.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'DNA Res.'
_Citation.Journal_name_full 'DNA research : an international journal for rapid publication of reports on genes and genomes'
_Citation.Journal_volume 5
_Citation.Journal_issue 2
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1340-2838
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
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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
;
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. . . 5691 2
2 M. Sawada M. . . 5691 2
3 H. Horikawa H. . . 5691 2
4 Y. Haikawa Y. . . 5691 2
5 Y. Hino Y. . . 5691 2
6 S. Yamamoto S. . . 5691 2
7 M. Sekine M. . . 5691 2
8 S. Baba S. . . 5691 2
9 H. Kosugi H. . . 5691 2
10 A. Hosoyama A. . . 5691 2
11 Y. Nagai Y. . . 5691 2
12 M. Sakai M. . . 5691 2
13 K. Ogura K. . . 5691 2
14 R. Otsuka R. . . 5691 2
15 H. Nakazawa H. . . 5691 2
16 M. Takamiya M. . . 5691 2
17 Y. Ohfuku Y. . . 5691 2
18 T. Funahashi T. . . 5691 2
19 T. Tanaka T. . . 5691 2
20 Y. Kudoh Y. . . 5691 2
21 J. Yamazaki J. . . 5691 2
22 N. Kushida N. . . 5691 2
23 A. Oguchi A. . . 5691 2
24 K. Aoki K. . . 5691 2
25 H. Kikuchi H. . . 5691 2
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save_ref-2
_Citation.Sf_category citations
_Citation.Sf_framecode ref-2
_Citation.Entry_ID 5691
_Citation.ID 3
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 8520220
_Citation.Full_citation
;
Delaglio F., Grzesiek S., Vuister G.W., Zhu G., Pfeifer J., Bax A.
J. Biomol. NMR. (1995) 6, 277-293.
;
_Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biomol. NMR'
_Citation.Journal_name_full 'Journal of biomolecular NMR'
_Citation.Journal_volume 6
_Citation.Journal_issue 3
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0925-2738
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 277
_Citation.Page_last 293
_Citation.Year 1995
_Citation.Details
;
The NMRPipe system is a UNIX software environment of processing, graphics, and
analysis tools designed to meet current routine and research-oriented
multidimensional processing requirements, and to anticipate and accommodate
future demands and developments. The system is based on UNIX pipes, which allow
programs running simultaneously to exchange streams of data under user control.
In an NMRPipe processing scheme, a stream of spectral data flows through a
pipeline of processing programs, each of which performs one component of the
overall scheme, such as Fourier transformation or linear prediction. Complete
multidimensional processing schemes are constructed as simple UNIX shell
scripts. The processing modules themselves maintain and exploit accurate
records of data sizes, detection modes, and calibration information in all
dimensions, so that schemes can be constructed without the need to explicitly
define or anticipate data sizes or storage details of real and imaginary
channels during processing. The asynchronous pipeline scheme provides other
substantial advantages, including high flexibility, favorable processing
speeds, choice of both all-in-memory and disk-bound processing, easy adaptation
to different data formats, simpler software development and maintenance, and
the ability to distribute processing tasks on multi-CPU computers and computer
networks.
;
loop_
_Citation_author.Ordinal
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1 F. Delaglio F. . . 5691 3
2 S. Grzesiek S. . . 5691 3
3 'G. W.' Vuister G. W. . 5691 3
4 G. Zhu G. . . 5691 3
5 J. Pfeifer J. . . 5691 3
6 A. Bax A. . . 5691 3
stop_
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save_ref-3
_Citation.Sf_category citations
_Citation.Sf_framecode ref-3
_Citation.Entry_ID 5691
_Citation.ID 4
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation
;
T. D. Goddard and D. G. Kneller, SPARKY 3,
University of California, San Francisco.
;
_Citation.Title .
_Citation.Status .
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_Citation.Conference_site .
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_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
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_Citation.WWW_URL .
_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 5691
_Citation.ID 5
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 9217263
_Citation.Full_citation
;
Zimmerman D.E., Kulikowski C.A., Huang Y., Feng W., Tashiro M.,
Shimotakahara S., Chien C., Powers R., Montelione G.T.
J. Mol. Biol. (1997) 269, 592-610
;
_Citation.Title 'Automated analysis of protein NMR assignments using methods from artificial intelligence.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full 'Journal of molecular biology'
_Citation.Journal_volume 269
_Citation.Journal_issue 4
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0022-2836
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 592
_Citation.Page_last 610
_Citation.Year 1997
_Citation.Details
;
An expert system for determining resonance assignments from NMR spectra of
proteins is described. Given the amino acid sequence, a two-dimensional 15N-1H
heteronuclear correlation spectrum and seven to eight three-dimensional
triple-resonance NMR spectra for seven proteins, AUTOASSIGN obtained an average
of 98% of sequence-specific spin-system assignments with an error rate of less
than 0.5%. Execution times on a Sparc 10 workstation varied from 16 seconds for
smaller proteins with simple spectra to one to nine minutes for medium size
proteins exhibiting numerous extra spin systems attributed to conformational
isomerization. AUTOASSIGN combines symbolic constraint satisfaction methods
with a domain-specific knowledge base to exploit the logical structure of the
sequential assignment problem, the specific features of the various NMR
experiments, and the expected chemical shift frequencies of different amino
acids. The current implementation specializes in the analysis of data derived
from the most sensitive of the currently available triple-resonance
experiments. Potential extensions of the system for analysis of additional
types of protein NMR data are also discussed.
;
loop_
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_Citation_author.Citation_ID
1 'D. E.' Zimmerman D. E. . 5691 5
2 'C. A.' Kulikowski C. A. . 5691 5
3 Y. Huang Y. . . 5691 5
4 W. Feng W. . . 5691 5
5 M. Tashiro M. . . 5691 5
6 S. Shimotakahara S. . . 5691 5
7 C. Chien C. . . 5691 5
8 R. Powers R. . . 5691 5
9 'G. T.' Montelione G. T. . 5691 5
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save_ref-5
_Citation.Sf_category citations
_Citation.Sf_framecode ref-5
_Citation.Entry_ID 5691
_Citation.ID 6
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation
;
Huang, Y.J. (2001). Automated determination of protein structures from
NMR data by iterative analysis of self-consistent contact patterns,
PhD thesis, Rutgers University, New Brunswick, NJ.
;
_Citation.Title .
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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 .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
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save_ref-6
_Citation.Sf_category citations
_Citation.Sf_framecode ref-6
_Citation.Entry_ID 5691
_Citation.ID 7
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation 'see: www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html'
_Citation.Title .
_Citation.Status .
_Citation.Type .
_Citation.Journal_abbrev .
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_Citation.Journal_ASTM .
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_Citation.Conference_site .
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_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 .
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_Citation.Year .
_Citation.Details .
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save_ref-7
_Citation.Sf_category citations
_Citation.Sf_framecode ref-7
_Citation.Entry_ID 5691
_Citation.ID 8
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 10212987
_Citation.Full_citation
;
Cornilescu, G., Delaglio, F., Bax, A. (1999)
J. Biomol. NMR 13, 289-302.
;
_Citation.Title 'Protein backbone angle restraints from searching a database for chemical shift and sequence homology.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biomol. NMR'
_Citation.Journal_name_full 'Journal of biomolecular NMR'
_Citation.Journal_volume 13
_Citation.Journal_issue 3
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0925-2738
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 289
_Citation.Page_last 302
_Citation.Year 1999
_Citation.Details
;
Chemical shifts of backbone atoms in proteins are exquisitely sensitive to local
conformation, and homologous proteins show quite similar patterns of secondary
chemical shifts. The inverse of this relation is used to search a database for
triplets of adjacent residues with secondary chemical shifts and sequence
similarity which provide the best match to the query triplet of interest. The
database contains 13C alpha, 13C beta, 13C', 1H alpha and 15N chemical shifts
for 20 proteins for which a high resolution X-ray structure is available. The
computer program TALOS was developed to search this database for strings of
residues with chemical shift and residue type homology. The relative importance
of the weighting factors attached to the secondary chemical shifts of the five
types of resonances relative to that of sequence similarity was optimized
empirically. TALOS yields the 10 triplets which have the closest similarity in
secondary chemical shift and amino acid sequence to those of the query
sequence. If the central residues in these 10 triplets exhibit similar phi and
psi backbone angles, their averages can reliably be used as angular restraints
for the protein whose structure is being studied. Tests carried out for
proteins of known structure indicate that the root-mean-square difference
(rmsd) between the output of TALOS and the X-ray derived backbone angles is
about 15 degrees. Approximately 3% of the predictions made by TALOS are found
to be in error.
;
loop_
_Citation_author.Ordinal
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_Citation_author.Citation_ID
1 G. Cornilescu G. . . 5691 8
2 F. Delaglio F. . . 5691 8
3 A. Bax A. . . 5691 8
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save_ref-8
_Citation.Sf_category citations
_Citation.Sf_framecode ref-8
_Citation.Entry_ID 5691
_Citation.ID 9
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 9367762
_Citation.Full_citation
;
Guntert P, Mumenthaler C, Wuthrich K. (1997)
J. Mol. Biol. 273, 283-98.
;
_Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full 'Journal of molecular biology'
_Citation.Journal_volume 273
_Citation.Journal_issue 1
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0022-2836
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
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_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_
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_Citation_author.Citation_ID
1 P. Guntert P. . . 5691 9
2 C. Mumenthaler C. . . 5691 9
3 K. Wuthrich K. . . 5691 9
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_Citation.Sf_category citations
_Citation.Sf_framecode ref-9
_Citation.Entry_ID 5691
_Citation.ID 10
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation 'see: www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html'
_Citation.Title .
_Citation.Status .
_Citation.Type .
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_RS28_PYRHO
_Assembly.Sf_category assembly
_Assembly.Sf_framecode RS28_PYRHO
_Assembly.Entry_ID 5691
_Assembly.ID 1
_Assembly.Name '30S ribosomal protein S28E'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 5691 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'RS28_PYRHO, JR19' 1 $JR19 . . . native . . . . . 5691 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1NY4 . . . . . . 5691 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'30S ribosomal protein S28E' system 5691 1
RS28_PYRHO abbreviation 5691 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'ribosomal protein' 5691 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_JR19
_Entity.Sf_category entity
_Entity.Sf_framecode JR19
_Entity.Entry_ID 5691
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name RS28_PYRHO
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
MAEDEGYPAEVIEIIGRTGT
TGDVTQVKVRILEGRDKGRV
IRRNVRGPVRVGDILILRET
EREAREIKSRRAAALEHHHH
HH
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 82
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 9365
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details 'MW = 8086 without the C-tag'
_Entity.DB_query_date 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
. . SWISS-PROT P61030 . '30S ribosomal protein S28e' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1
. . SWISS-PROT Q8U159 . '30S ribosomal protein S28e' . . . . . 86.59 71 98.59 100.00 2.24e-30 . . . . 5691 1
. . REF NP_579097 . '30S ribosomal protein S28e [Pyrococcus furiosus DSM 3638]' . . . . . 86.59 71 98.59 100.00 2.24e-30 . . . . 5691 1
. . SWISS-PROT P61029 . '30S ribosomal protein S28e' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1
. . REF NP_126358 . '30S ribosomal protein S28e [Pyrococcus abyssi GE5]' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1
. . REF NP_143359 . '30S ribosomal protein S28e [Pyrococcus horikoshii OT3]' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1
. . EMBL CAB49589 . 'rps28E SSU ribosomal protein S28E [Pyrococcus abyssi GE5]' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1
. . GenBank AAL81492 . 'SSU ribosomal protein S28E; (rps28E) [Pyrococcus furiosus DSM 3638]' . . . . . 86.59 71 98.59 100.00 2.24e-30 . . . . 5691 1
. . PDB 1NY4 . 'Solution Structure Of The 30s Ribosomal Protein S28e From Pyrococcus Horikoshii. Northeast Structural Genomics Consortium Target Jr19' . . . . . 100.00 82 100.00 100.00 1.95e-37 . . . . 5691 1
. . DBJ BAA30603 . '71aa long hypothetical 50S ribosomal protein S28 [Pyrococcus horikoshii OT3]' . . . . . 86.59 71 100.00 100.00 1.46e-30 . . . . 5691 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
RS28_PYRHO common 5691 1
JR19 abbreviation 5691 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . MET . 5691 1
2 . ALA . 5691 1
3 . GLU . 5691 1
4 . ASP . 5691 1
5 . GLU . 5691 1
6 . GLY . 5691 1
7 . TYR . 5691 1
8 . PRO . 5691 1
9 . ALA . 5691 1
10 . GLU . 5691 1
11 . VAL . 5691 1
12 . ILE . 5691 1
13 . GLU . 5691 1
14 . ILE . 5691 1
15 . ILE . 5691 1
16 . GLY . 5691 1
17 . ARG . 5691 1
18 . THR . 5691 1
19 . GLY . 5691 1
20 . THR . 5691 1
21 . THR . 5691 1
22 . GLY . 5691 1
23 . ASP . 5691 1
24 . VAL . 5691 1
25 . THR . 5691 1
26 . GLN . 5691 1
27 . VAL . 5691 1
28 . LYS . 5691 1
29 . VAL . 5691 1
30 . ARG . 5691 1
31 . ILE . 5691 1
32 . LEU . 5691 1
33 . GLU . 5691 1
34 . GLY . 5691 1
35 . ARG . 5691 1
36 . ASP . 5691 1
37 . LYS . 5691 1
38 . GLY . 5691 1
39 . ARG . 5691 1
40 . VAL . 5691 1
41 . ILE . 5691 1
42 . ARG . 5691 1
43 . ARG . 5691 1
44 . ASN . 5691 1
45 . VAL . 5691 1
46 . ARG . 5691 1
47 . GLY . 5691 1
48 . PRO . 5691 1
49 . VAL . 5691 1
50 . ARG . 5691 1
51 . VAL . 5691 1
52 . GLY . 5691 1
53 . ASP . 5691 1
54 . ILE . 5691 1
55 . LEU . 5691 1
56 . ILE . 5691 1
57 . LEU . 5691 1
58 . ARG . 5691 1
59 . GLU . 5691 1
60 . THR . 5691 1
61 . GLU . 5691 1
62 . ARG . 5691 1
63 . GLU . 5691 1
64 . ALA . 5691 1
65 . ARG . 5691 1
66 . GLU . 5691 1
67 . ILE . 5691 1
68 . LYS . 5691 1
69 . SER . 5691 1
70 . ARG . 5691 1
71 . ARG . 5691 1
72 . ALA . 5691 1
73 . ALA . 5691 1
74 . ALA . 5691 1
75 . LEU . 5691 1
76 . GLU . 5691 1
77 . HIS . 5691 1
78 . HIS . 5691 1
79 . HIS . 5691 1
80 . HIS . 5691 1
81 . HIS . 5691 1
82 . HIS . 5691 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. MET 1 1 5691 1
. ALA 2 2 5691 1
. GLU 3 3 5691 1
. ASP 4 4 5691 1
. GLU 5 5 5691 1
. GLY 6 6 5691 1
. TYR 7 7 5691 1
. PRO 8 8 5691 1
. ALA 9 9 5691 1
. GLU 10 10 5691 1
. VAL 11 11 5691 1
. ILE 12 12 5691 1
. GLU 13 13 5691 1
. ILE 14 14 5691 1
. ILE 15 15 5691 1
. GLY 16 16 5691 1
. ARG 17 17 5691 1
. THR 18 18 5691 1
. GLY 19 19 5691 1
. THR 20 20 5691 1
. THR 21 21 5691 1
. GLY 22 22 5691 1
. ASP 23 23 5691 1
. VAL 24 24 5691 1
. THR 25 25 5691 1
. GLN 26 26 5691 1
. VAL 27 27 5691 1
. LYS 28 28 5691 1
. VAL 29 29 5691 1
. ARG 30 30 5691 1
. ILE 31 31 5691 1
. LEU 32 32 5691 1
. GLU 33 33 5691 1
. GLY 34 34 5691 1
. ARG 35 35 5691 1
. ASP 36 36 5691 1
. LYS 37 37 5691 1
. GLY 38 38 5691 1
. ARG 39 39 5691 1
. VAL 40 40 5691 1
. ILE 41 41 5691 1
. ARG 42 42 5691 1
. ARG 43 43 5691 1
. ASN 44 44 5691 1
. VAL 45 45 5691 1
. ARG 46 46 5691 1
. GLY 47 47 5691 1
. PRO 48 48 5691 1
. VAL 49 49 5691 1
. ARG 50 50 5691 1
. VAL 51 51 5691 1
. GLY 52 52 5691 1
. ASP 53 53 5691 1
. ILE 54 54 5691 1
. LEU 55 55 5691 1
. ILE 56 56 5691 1
. LEU 57 57 5691 1
. ARG 58 58 5691 1
. GLU 59 59 5691 1
. THR 60 60 5691 1
. GLU 61 61 5691 1
. ARG 62 62 5691 1
. GLU 63 63 5691 1
. ALA 64 64 5691 1
. ARG 65 65 5691 1
. GLU 66 66 5691 1
. ILE 67 67 5691 1
. LYS 68 68 5691 1
. SER 69 69 5691 1
. ARG 70 70 5691 1
. ARG 71 71 5691 1
. ALA 72 72 5691 1
. ALA 73 73 5691 1
. ALA 74 74 5691 1
. LEU 75 75 5691 1
. GLU 76 76 5691 1
. HIS 77 77 5691 1
. HIS 78 78 5691 1
. HIS 79 79 5691 1
. HIS 80 80 5691 1
. HIS 81 81 5691 1
. HIS 82 82 5691 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 5691
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $JR19 . 53953 organism . 'Pyrococcus horikoshii' 'P. horikoshii' . . Archaea . Pyrococcus horikoshii . . . . . . . . . . . . . . . . RPS28E . . . . 5691 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID 5691
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $JR19 . 'recombinant technology' 'Esherichia coli' 'E. coli' . . Esherichia coli BL21pMgk . . . . . . . . . . . . plasmid . . pET21 . . . . . . 5691 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5691
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 RS28_PYRHO '[U-100% 13C; U-100% 15N]' . . 1 $JR19 . . 1.0 . . mM . . . . 5691 1
2 MES . . . . . . . 20 . . mM . . . . 5691 1
3 NaCl . . . . . . . 100 . . mM . . . . 5691 1
4 CaCl2 . . . . . . . 5 . . mM . . . . 5691 1
5 DTT . . . . . . . 10 . . mM . . . . 5691 1
6 NaN3 . . . . . . . 0.02 . . % . . . . 5691 1
7 D2O . . . . . . . 5 . . % . . . . 5691 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 5691
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 RS28_PYRHO '[U-100% 13C; U-100% 15N]' . . 1 $JR19 . . 1.0 . . mM . . . . 5691 2
2 MES . . . . . . . 20 . . mM . . . . 5691 2
3 NaCl . . . . . . . 100 . . mM . . . . 5691 2
4 CaCl2 . . . . . . . 5 . . mM . . . . 5691 2
5 DTT . . . . . . . 10 . . mM . . . . 5691 2
6 NaN3 . . . . . . . 0.02 . . % . . . . 5691 2
7 D2O . . . . . . . 100 . . % . . . . 5691 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID 5691
_Sample.ID 3
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 RS28_PYRHO '[U-5% 13C; U-100% 15N]' . . 1 $JR19 . . 1.0 . . mM . . . . 5691 3
2 MES . . . . . . . 20 . . mM . . . . 5691 3
3 NaCl . . . . . . . 100 . . mM . . . . 5691 3
4 CaCl2 . . . . . . . 5 . . mM . . . . 5691 3
5 DTT . . . . . . . 10 . . mM . . . . 5691 3
6 NaN3 . . . . . . . 0.02 . . % . . . . 5691 3
7 D2O . . . . . . . 5 . . % . . . . 5691 3
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 5691
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 6.5 0.1 n/a 5691 1
temperature 293 0.5 K 5691 1
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Software.Sf_category software
_Software.Sf_framecode VNMR
_Software.Entry_ID 5691
_Software.ID 1
_Software.Name VNMR
_Software.Version 6.1B
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
spectrometer 5691 1
acquisition 5691 1
stop_
save_
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 5691
_Software.ID 2
_Software.Name NMRPipe
_Software.Version 2.1
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data processing' 5691 2
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
3 $ref-2 5691 2
stop_
save_
save_Sparky
_Software.Sf_category software
_Software.Sf_framecode Sparky
_Software.Entry_ID 5691
_Software.ID 3
_Software.Name Sparky
_Software.Version 3.106
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'peak picking' 5691 3
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
4 $ref-3 5691 3
stop_
save_
save_AUTOASSIGN
_Software.Sf_category software
_Software.Sf_framecode AUTOASSIGN
_Software.Entry_ID 5691
_Software.ID 4
_Software.Name AUTOASSIGN
_Software.Version 1.9
_Software.Details 'In-house developed software for automating the peak assignment process'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'automated assignment of backbone 1H, 13C, 15N chemical shifts' 5691 4
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
5 $ref-4 5691 4
stop_
save_
save_AUTOSTRUCTURE
_Software.Sf_category software
_Software.Sf_framecode AUTOSTRUCTURE
_Software.Entry_ID 5691
_Software.ID 5
_Software.Name AUTOSTRUCTURE
_Software.Version 1.1.2
_Software.Details
;
In-house developed software for automating the NOESY assignment
and structure determination process.
Structure calculations were performed using DYANA.
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'automated NOESY assignment' 5691 5
'structure determination' 5691 5
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
6 $ref-5 5691 5
stop_
save_
save_HYPER
_Software.Sf_category software
_Software.Sf_framecode HYPER
_Software.Entry_ID 5691
_Software.ID 6
_Software.Name HYPER
_Software.Version 3.2
_Software.Details
;
In-house developed software for the determination of dihedral
angle restraints from NMR data.
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5691 6
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
7 $ref-6 5691 6
stop_
save_
save_TALOS
_Software.Sf_category software
_Software.Sf_framecode TALOS
_Software.Entry_ID 5691
_Software.ID 7
_Software.Name TALOS
_Software.Version 2.1
_Software.Details
;
Determination of torsion angle restraints based on chemical shift data
and sequence homology.
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5691 7
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
8 $ref-7 5691 7
stop_
save_
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 5691
_Software.ID 8
_Software.Name DYANA
_Software.Version 1.5
_Software.Details 'Structure refinement using torsion angle dynamics.'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure refinement' 5691 8
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
9 $ref-8 5691 8
stop_
save_
save_PDBStat
_Software.Sf_category software
_Software.Sf_framecode PDBStat
_Software.Entry_ID 5691
_Software.ID 9
_Software.Name PDBStat
_Software.Version 3.27
_Software.Details 'In-house software for the analysis and superposition of the PDB structures.'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure analysis' 5691 9
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
10 $ref-9 5691 9
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 5691
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 5691
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_NMR_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_3
_NMR_spectrometer.Entry_ID 5691
_NMR_spectrometer.ID 3
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UNITY
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_4
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_4
_NMR_spectrometer.Entry_ID 5691
_NMR_spectrometer.ID 4
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_5
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_5
_NMR_spectrometer.Entry_ID 5691
_NMR_spectrometer.ID 5
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5691
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Varian INOVA . 800 . . . 5691 1
2 NMR_spectrometer_2 Varian INOVA . 750 . . . 5691 1
3 NMR_spectrometer_3 Varian UNITY . 600 . . . 5691 1
4 NMR_spectrometer_4 Varian INOVA . 600 . . . 5691 1
5 NMR_spectrometer_5 Varian INOVA . 500 . . . 5691 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 5691
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '1H,15N-HSQC (regular)' yes 1 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
2 '1H,15N-HSQC (NH2 only)' yes 2 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
3 '1H,15N-HSQC (full SW)' yes 3 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
4 '1H,13C-HSQC (aliph)' yes 4 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
5 '1H,13C-HSQC (arom)' yes 5 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
6 '3D 1H-15N NOESY' yes 6 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
7 '3D 1H-13C NOESY (aliph)' yes 7 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
8 '3D 1H-13C NOESY (arom)' yes 8 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
9 '4D 13C NOESY' yes 9 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
10 HNCO yes 10 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
11 CBCA(CO)NH yes 11 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
12 HNCACB yes 12 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
13 CBCACO(CA)HA yes 13 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
14 HA(CA)NH yes 14 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
15 HA(CACO)NH yes 15 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
16 '(H)CC(CO)NH TOCSY' yes 16 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
17 'H(CCCO)NH TOCSY' yes 17 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
18 'HcCH COSY' yes 18 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
19 'HcCH TOCSY' yes 19 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
20 HNHA yes 20 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
21 '1H,13C-HSQC (high res)' yes 21 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
22 'H/D exchange (6 min)' yes 22 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
23 'H/D exchange (60 min)' yes 23 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
24 'H/D exchange (8 hrs)' yes 24 . . . . . . . . . . . . . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 5691 1
stop_
save_
save_NMR_spectrometer_expt_1
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name '1H,15N-HSQC (regular)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.13_JR19_gNhsqc.fid/' . . . . . . . 5691 1
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.13_JR19_gNhsqc.fid/' . . . . . . . 5691 1
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.13_JR19_gNhsqc.fid/' . . . . . . . 5691 1
stop_
save_
save_NMR_spectrometer_expt_2
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name '1H,15N-HSQC (NH2 only)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.NH2only_JR19_gNhsqc.fid/' . . . . . . . 5691 2
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.NH2only_JR19_gNhsqc.fid/' . . . . . . . 5691 2
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.NH2only_JR19_gNhsqc.fid/' . . . . . . . 5691 2
stop_
save_
save_NMR_spectrometer_expt_3
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 3
_NMR_spec_expt.Name '1H,15N-HSQC (full SW)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.SW_JR19_gNhsqc.fid/' . . . . . . . 5691 3
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.SW_JR19_gNhsqc.fid/' . . . . . . . 5691 3
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.SW_JR19_gNhsqc.fid/' . . . . . . . 5691 3
stop_
save_
save_NMR_spectrometer_expt_4
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 4
_NMR_spec_expt.Name '1H,13C-HSQC (aliph)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aliph_JR19_gChsqc.fid/' . . . . . . . 5691 4
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aliph_JR19_gChsqc.fid/' . . . . . . . 5691 4
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aliph_JR19_gChsqc.fid/' . . . . . . . 5691 4
stop_
save_
save_NMR_spectrometer_expt_5
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 5
_NMR_spec_expt.Name '1H,13C-HSQC (arom)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aromatic_JR19_gChsqc.fid/' . . . . . . . 5691 5
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aromatic_JR19_gChsqc.fid/' . . . . . . . 5691 5
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15.aromatic_JR19_gChsqc.fid/' . . . . . . . 5691 5
stop_
save_
save_NMR_spectrometer_expt_6
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 6
_NMR_spec_expt.Name '3D 1H-15N NOESY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_gnoesyNhsqc.fid/' . . . . . . . 5691 6
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_gnoesyNhsqc.fid/' . . . . . . . 5691 6
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_gnoesyNhsqc.fid/' . . . . . . . 5691 6
stop_
save_
save_NMR_spectrometer_expt_7
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 7
_NMR_spec_expt.Name '3D 1H-13C NOESY (aliph)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.aliph_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 7
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.aliph_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 7
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.aliph_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 7
stop_
save_
save_NMR_spectrometer_expt_8
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 8
_NMR_spec_expt.Name '3D 1H-13C NOESY (arom)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.arom_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 8
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.arom_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 8
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12.arom_JR19_gnoesyChsqc.fid/' . . . . . . . 5691 8
stop_
save_
save_NMR_spectrometer_expt_9
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 9
_NMR_spec_expt.Name '4D 13C NOESY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_c4Dnoesy_d2o_pfg_500.fid/' . . . . . . . 5691 9
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_c4Dnoesy_d2o_pfg_500.fid/' . . . . . . . 5691 9
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_c4Dnoesy_d2o_pfg_500.fid/' . . . . . . . 5691 9
stop_
save_
save_NMR_spectrometer_expt_10
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 10
_NMR_spec_expt.Name HNCO
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_ghn_co.fid/' . . . . . . . 5691 10
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_ghn_co.fid/' . . . . . . . 5691 10
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.12_JR19_ghn_co.fid/' . . . . . . . 5691 10
stop_
save_
save_NMR_spectrometer_expt_11
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 11
_NMR_spec_expt.Name CBCA(CO)NH
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hbcbcaconnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 11
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hbcbcaconnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 11
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hbcbcaconnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 11
stop_
save_
save_NMR_spectrometer_expt_12
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_12
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 12
_NMR_spec_expt.Name HNCACB
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hncacb_3c_pfg_sel_500.fid/' . . . . . . . 5691 12
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hncacb_3c_pfg_sel_500.fid/' . . . . . . . 5691 12
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hncacb_3c_pfg_sel_500.fid/' . . . . . . . 5691 12
stop_
save_
save_NMR_spectrometer_expt_13
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_13
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 13
_NMR_spec_expt.Name CBCACO(CA)HA
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hbcbcacocaha_3c_pfg1+_500.fid/' . . . . . . . 5691 13
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hbcbcacocaha_3c_pfg1+_500.fid/' . . . . . . . 5691 13
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hbcbcacocaha_3c_pfg1+_500.fid/' . . . . . . . 5691 13
stop_
save_
save_NMR_spectrometer_expt_14
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_14
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 14
_NMR_spec_expt.Name HA(CA)NH
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacanh_se1.fid/' . . . . . . . 5691 14
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacanh_se1.fid/' . . . . . . . 5691 14
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacanh_se1.fid/' . . . . . . . 5691 14
stop_
save_
save_NMR_spectrometer_expt_15
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_15
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 15
_NMR_spec_expt.Name HA(CACO)NH
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacaconh_se1.fid/' . . . . . . . 5691 15
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacaconh_se1.fid/' . . . . . . . 5691 15
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.15_JR19_pfg_H_hacaconh_se1.fid/' . . . . . . . 5691 15
stop_
save_
save_NMR_spectrometer_expt_16
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_16
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 16
_NMR_spec_expt.Name '(H)CC(CO)NH TOCSY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_ccctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 16
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_ccctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 16
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_ccctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 16
stop_
save_
save_NMR_spectrometer_expt_17
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_17
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 17
_NMR_spec_expt.Name 'H(CCCO)NH TOCSY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hcctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 17
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hcctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 17
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.10_JR19_hcctocsy_nnh_3c_pfg1_sel_500.fid/' . . . . . . . 5691 17
stop_
save_
save_NMR_spectrometer_expt_18
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_18
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 18
_NMR_spec_expt.Name 'HcCH COSY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_hcch_cosy.fid/' . . . . . . . 5691 18
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_hcch_cosy.fid/' . . . . . . . 5691 18
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.142-6.5/fid/JMA.III.14_JR19_hcch_cosy.fid/' . . . . . . . 5691 18
stop_
save_
save_NMR_spectrometer_expt_19
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_19
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 19
_NMR_spec_expt.Name 'HcCH TOCSY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hcchtocsy_3c_pfg_500.fid/' . . . . . . . 5691 19
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hcchtocsy_3c_pfg_500.fid/' . . . . . . . 5691 19
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.11_JR19_hcchtocsy_3c_pfg_500.fid/' . . . . . . . 5691 19
stop_
save_
save_NMR_spectrometer_expt_20
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_20
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 20
_NMR_spec_expt.Name HNHA
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.14_JR19_ghnha.fid/' . . . . . . . 5691 20
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.14_JR19_ghnha.fid/' . . . . . . . 5691 20
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.14_JR19_ghnha.fid/' . . . . . . . 5691 20
stop_
save_
save_NMR_spectrometer_expt_21
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_21
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 21
_NMR_spec_expt.Name '1H,13C-HSQC (high res)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC5.LS.II.70-6.5/fid/JMA.III.18.highres_JR19_gChsqc.fid/' . . . . . . . 5691 21
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC5.LS.II.70-6.5/fid/JMA.III.18.highres_JR19_gChsqc.fid/' . . . . . . . 5691 21
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC5.LS.II.70-6.5/fid/JMA.III.18.highres_JR19_gChsqc.fid/' . . . . . . . 5691 21
stop_
save_
save_NMR_spectrometer_expt_22
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_22
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 22
_NMR_spec_expt.Name 'H/D exchange (6 min)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.6min_JR19_gNhsqc.fid/' . . . . . . . 5691 22
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.6min_JR19_gNhsqc.fid/' . . . . . . . 5691 22
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.6min_JR19_gNhsqc.fid/' . . . . . . . 5691 22
stop_
save_
save_NMR_spectrometer_expt_23
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_23
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 23
_NMR_spec_expt.Name 'H/D exchange (60 min)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.60min_JR19_gNhsqc.fid/' . . . . . . . 5691 23
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.60min_JR19_gNhsqc.fid/' . . . . . . . 5691 23
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.60min_JR19_gNhsqc.fid/' . . . . . . . 5691 23
stop_
save_
save_NMR_spectrometer_expt_24
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_24
_NMR_spec_expt.Entry_ID 5691
_NMR_spec_expt.ID 24
_NMR_spec_expt.Name 'H/D exchange (8 hrs)'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID .
_NMR_spec_expt.NMR_spectrometer_label .
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
loop_
_NMR_experiment_file.Name
_NMR_experiment_file.Type
_NMR_experiment_file.Directory_path
_NMR_experiment_file.Byte_order
_NMR_experiment_file.Bytes_per_data_point
_NMR_experiment_file.File_header_size
_NMR_experiment_file.Record_header_size
_NMR_experiment_file.Record_trailer_size
_NMR_experiment_file.Compression_algorithm
_NMR_experiment_file.Details
_NMR_experiment_file.Entry_ID
_NMR_experiment_file.NMR_spec_expt_ID
. 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.8h_JR19_gNhsqc.fid/' . . . . . . . 5691 24
fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.8h_JR19_gNhsqc.fid/' . . . . . . . 5691 24
procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr5691/timedomain_data/JR19.NC.RX.5.120/fid/JMA.III.16.HDex.8h_JR19_gNhsqc.fid/' . . . . . . . 5691 24
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 5691
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5691 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5691 1
C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5691 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_JR19_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode JR19_set_1
_Assigned_chem_shift_list.Entry_ID 5691
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_1 . 5691 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 ALA HA H 1 4.111 0.02 . 1 . . . . . . . . 5691 1
2 . 1 1 2 2 ALA HB1 H 1 1.548 0.02 . 1 . . . . . . . . 5691 1
3 . 1 1 2 2 ALA HB2 H 1 1.548 0.02 . 1 . . . . . . . . 5691 1
4 . 1 1 2 2 ALA HB3 H 1 1.548 0.02 . 1 . . . . . . . . 5691 1
5 . 1 1 2 2 ALA C C 13 173.865 0.15 . 1 . . . . . . . . 5691 1
6 . 1 1 2 2 ALA CA C 13 51.83 0.15 . 1 . . . . . . . . 5691 1
7 . 1 1 2 2 ALA CB C 13 19.36 0.15 . 1 . . . . . . . . 5691 1
8 . 1 1 3 3 GLU H H 1 8.819 0.02 . 1 . . . . . . . . 5691 1
9 . 1 1 3 3 GLU HA H 1 4.315 0.02 . 1 . . . . . . . . 5691 1
10 . 1 1 3 3 GLU HB2 H 1 2.077 0.02 . 2 . . . . . . . . 5691 1
11 . 1 1 3 3 GLU HB3 H 1 1.95 0.02 . 2 . . . . . . . . 5691 1
12 . 1 1 3 3 GLU HG2 H 1 2.291 0.02 . 2 . . . . . . . . 5691 1
13 . 1 1 3 3 GLU HG3 H 1 2.295 0.02 . 2 . . . . . . . . 5691 1
14 . 1 1 3 3 GLU C C 13 175.966 0.15 . 1 . . . . . . . . 5691 1
15 . 1 1 3 3 GLU CA C 13 56.695 0.15 . 1 . . . . . . . . 5691 1
16 . 1 1 3 3 GLU CB C 13 30.033 0.15 . 1 . . . . . . . . 5691 1
17 . 1 1 3 3 GLU CG C 13 36.069 0.15 . 1 . . . . . . . . 5691 1
18 . 1 1 3 3 GLU N N 15 120.338 0.15 . 1 . . . . . . . . 5691 1
19 . 1 1 4 4 ASP H H 1 8.546 0.02 . 1 . . . . . . . . 5691 1
20 . 1 1 4 4 ASP HA H 1 4.572 0.02 . 1 . . . . . . . . 5691 1
21 . 1 1 4 4 ASP HB2 H 1 2.696 0.02 . 2 . . . . . . . . 5691 1
22 . 1 1 4 4 ASP HB3 H 1 2.623 0.02 . 2 . . . . . . . . 5691 1
23 . 1 1 4 4 ASP C C 13 175.886 0.15 . 1 . . . . . . . . 5691 1
24 . 1 1 4 4 ASP CA C 13 54.293 0.15 . 1 . . . . . . . . 5691 1
25 . 1 1 4 4 ASP CB C 13 41.082 0.15 . 1 . . . . . . . . 5691 1
26 . 1 1 4 4 ASP N N 15 120.989 0.15 . 1 . . . . . . . . 5691 1
27 . 1 1 5 5 GLU H H 1 8.321 0.02 . 1 . . . . . . . . 5691 1
28 . 1 1 5 5 GLU HA H 1 4.224 0.02 . 1 . . . . . . . . 5691 1
29 . 1 1 5 5 GLU HB2 H 1 2.038 0.02 . 2 . . . . . . . . 5691 1
30 . 1 1 5 5 GLU HB3 H 1 1.908 0.02 . 2 . . . . . . . . 5691 1
31 . 1 1 5 5 GLU HG2 H 1 2.244 0.02 . 2 . . . . . . . . 5691 1
32 . 1 1 5 5 GLU HG3 H 1 2.233 0.02 . 2 . . . . . . . . 5691 1
33 . 1 1 5 5 GLU C C 13 176.137 0.15 . 1 . . . . . . . . 5691 1
34 . 1 1 5 5 GLU CA C 13 56.637 0.15 . 1 . . . . . . . . 5691 1
35 . 1 1 5 5 GLU CB C 13 30.55 0.15 . 1 . . . . . . . . 5691 1
36 . 1 1 5 5 GLU CG C 13 36.425 0.15 . 1 . . . . . . . . 5691 1
37 . 1 1 5 5 GLU N N 15 120.963 0.15 . 1 . . . . . . . . 5691 1
38 . 1 1 6 6 GLY H H 1 8.038 0.02 . 1 . . . . . . . . 5691 1
39 . 1 1 6 6 GLY HA2 H 1 3.963 0.02 . 2 . . . . . . . . 5691 1
40 . 1 1 6 6 GLY HA3 H 1 3.732 0.02 . 2 . . . . . . . . 5691 1
41 . 1 1 6 6 GLY C C 13 172.52 0.15 . 1 . . . . . . . . 5691 1
42 . 1 1 6 6 GLY CA C 13 44.631 0.15 . 1 . . . . . . . . 5691 1
43 . 1 1 6 6 GLY N N 15 108.317 0.15 . 1 . . . . . . . . 5691 1
44 . 1 1 7 7 TYR H H 1 8.494 0.02 . 1 . . . . . . . . 5691 1
45 . 1 1 7 7 TYR HA H 1 5.12 0.02 . 1 . . . . . . . . 5691 1
46 . 1 1 7 7 TYR HB2 H 1 3.004 0.02 . 2 . . . . . . . . 5691 1
47 . 1 1 7 7 TYR HB3 H 1 2.73 0.02 . 2 . . . . . . . . 5691 1
48 . 1 1 7 7 TYR HD1 H 1 7.042 0.02 . 1 . . . . . . . . 5691 1
49 . 1 1 7 7 TYR HD2 H 1 7.042 0.02 . 1 . . . . . . . . 5691 1
50 . 1 1 7 7 TYR HE1 H 1 6.786 0.02 . 1 . . . . . . . . 5691 1
51 . 1 1 7 7 TYR HE2 H 1 6.786 0.02 . 1 . . . . . . . . 5691 1
52 . 1 1 7 7 TYR C C 13 172.746 0.15 . 1 . . . . . . . . 5691 1
53 . 1 1 7 7 TYR CA C 13 54.359 0.15 . 1 . . . . . . . . 5691 1
54 . 1 1 7 7 TYR CB C 13 39.669 0.15 . 1 . . . . . . . . 5691 1
55 . 1 1 7 7 TYR CD1 C 13 133.725 0.15 . 1 . . . . . . . . 5691 1
56 . 1 1 7 7 TYR CD2 C 13 133.725 0.15 . 1 . . . . . . . . 5691 1
57 . 1 1 7 7 TYR CE1 C 13 118.289 0.15 . 1 . . . . . . . . 5691 1
58 . 1 1 7 7 TYR CE2 C 13 118.289 0.15 . 1 . . . . . . . . 5691 1
59 . 1 1 7 7 TYR N N 15 118.852 0.15 . 1 . . . . . . . . 5691 1
60 . 1 1 8 8 PRO HA H 1 5.165 0.02 . 1 . . . . . . . . 5691 1
61 . 1 1 8 8 PRO HB2 H 1 2.112 0.02 . 2 . . . . . . . . 5691 1
62 . 1 1 8 8 PRO HB3 H 1 1.878 0.02 . 2 . . . . . . . . 5691 1
63 . 1 1 8 8 PRO HG2 H 1 2.13 0.02 . 2 . . . . . . . . 5691 1
64 . 1 1 8 8 PRO HG3 H 1 2.045 0.02 . 2 . . . . . . . . 5691 1
65 . 1 1 8 8 PRO HD2 H 1 3.895 0.02 . 2 . . . . . . . . 5691 1
66 . 1 1 8 8 PRO HD3 H 1 3.772 0.02 . 2 . . . . . . . . 5691 1
67 . 1 1 8 8 PRO C C 13 176.06 0.15 . 1 . . . . . . . . 5691 1
68 . 1 1 8 8 PRO CA C 13 61.942 0.15 . 1 . . . . . . . . 5691 1
69 . 1 1 8 8 PRO CB C 13 32.482 0.15 . 1 . . . . . . . . 5691 1
70 . 1 1 8 8 PRO CG C 13 27.714 0.15 . 1 . . . . . . . . 5691 1
71 . 1 1 8 8 PRO CD C 13 50.981 0.15 . 1 . . . . . . . . 5691 1
72 . 1 1 9 9 ALA H H 1 9.247 0.02 . 1 . . . . . . . . 5691 1
73 . 1 1 9 9 ALA HA H 1 5.097 0.02 . 1 . . . . . . . . 5691 1
74 . 1 1 9 9 ALA HB1 H 1 1.12 0.02 . 1 . . . . . . . . 5691 1
75 . 1 1 9 9 ALA HB2 H 1 1.12 0.02 . 1 . . . . . . . . 5691 1
76 . 1 1 9 9 ALA HB3 H 1 1.12 0.02 . 1 . . . . . . . . 5691 1
77 . 1 1 9 9 ALA C C 13 174.122 0.15 . 1 . . . . . . . . 5691 1
78 . 1 1 9 9 ALA CA C 13 50.84 0.15 . 1 . . . . . . . . 5691 1
79 . 1 1 9 9 ALA CB C 13 23.276 0.15 . 1 . . . . . . . . 5691 1
80 . 1 1 9 9 ALA N N 15 123.96 0.15 . 1 . . . . . . . . 5691 1
81 . 1 1 10 10 GLU H H 1 8.755 0.02 . 1 . . . . . . . . 5691 1
82 . 1 1 10 10 GLU HA H 1 5.085 0.02 . 1 . . . . . . . . 5691 1
83 . 1 1 10 10 GLU HB2 H 1 1.982 0.02 . 2 . . . . . . . . 5691 1
84 . 1 1 10 10 GLU HB3 H 1 1.941 0.02 . 2 . . . . . . . . 5691 1
85 . 1 1 10 10 GLU HG2 H 1 2.05 0.02 . 2 . . . . . . . . 5691 1
86 . 1 1 10 10 GLU HG3 H 1 1.991 0.02 . 2 . . . . . . . . 5691 1
87 . 1 1 10 10 GLU C C 13 176.689 0.15 . 1 . . . . . . . . 5691 1
88 . 1 1 10 10 GLU CA C 13 53.795 0.15 . 1 . . . . . . . . 5691 1
89 . 1 1 10 10 GLU CB C 13 33.298 0.15 . 1 . . . . . . . . 5691 1
90 . 1 1 10 10 GLU CG C 13 35.59 0.15 . 1 . . . . . . . . 5691 1
91 . 1 1 10 10 GLU N N 15 122.689 0.15 . 1 . . . . . . . . 5691 1
92 . 1 1 11 11 VAL H H 1 9.415 0.02 . 1 . . . . . . . . 5691 1
93 . 1 1 11 11 VAL HA H 1 4.11 0.02 . 1 . . . . . . . . 5691 1
94 . 1 1 11 11 VAL HB H 1 2.389 0.02 . 1 . . . . . . . . 5691 1
95 . 1 1 11 11 VAL HG11 H 1 0.759 0.02 . 1 . . . . . . . . 5691 1
96 . 1 1 11 11 VAL HG12 H 1 0.759 0.02 . 1 . . . . . . . . 5691 1
97 . 1 1 11 11 VAL HG13 H 1 0.759 0.02 . 1 . . . . . . . . 5691 1
98 . 1 1 11 11 VAL HG21 H 1 0.914 0.02 . 1 . . . . . . . . 5691 1
99 . 1 1 11 11 VAL HG22 H 1 0.914 0.02 . 1 . . . . . . . . 5691 1
100 . 1 1 11 11 VAL HG23 H 1 0.914 0.02 . 1 . . . . . . . . 5691 1
101 . 1 1 11 11 VAL C C 13 177.094 0.15 . 1 . . . . . . . . 5691 1
102 . 1 1 11 11 VAL CA C 13 63.951 0.15 . 1 . . . . . . . . 5691 1
103 . 1 1 11 11 VAL CB C 13 31.262 0.15 . 1 . . . . . . . . 5691 1
104 . 1 1 11 11 VAL CG1 C 13 21.713 0.15 . 1 . . . . . . . . 5691 1
105 . 1 1 11 11 VAL CG2 C 13 21.503 0.15 . 1 . . . . . . . . 5691 1
106 . 1 1 11 11 VAL N N 15 126.007 0.15 . 1 . . . . . . . . 5691 1
107 . 1 1 12 12 ILE H H 1 8.987 0.02 . 1 . . . . . . . . 5691 1
108 . 1 1 12 12 ILE HA H 1 4.748 0.02 . 1 . . . . . . . . 5691 1
109 . 1 1 12 12 ILE HB H 1 2.083 0.02 . 1 . . . . . . . . 5691 1
110 . 1 1 12 12 ILE HG12 H 1 1.258 0.02 . 2 . . . . . . . . 5691 1
111 . 1 1 12 12 ILE HG13 H 1 0.833 0.02 . 2 . . . . . . . . 5691 1
112 . 1 1 12 12 ILE HG21 H 1 0.924 0.02 . 1 . . . . . . . . 5691 1
113 . 1 1 12 12 ILE HG22 H 1 0.924 0.02 . 1 . . . . . . . . 5691 1
114 . 1 1 12 12 ILE HG23 H 1 0.924 0.02 . 1 . . . . . . . . 5691 1
115 . 1 1 12 12 ILE HD11 H 1 0.845 0.02 . 1 . . . . . . . . 5691 1
116 . 1 1 12 12 ILE HD12 H 1 0.845 0.02 . 1 . . . . . . . . 5691 1
117 . 1 1 12 12 ILE HD13 H 1 0.845 0.02 . 1 . . . . . . . . 5691 1
118 . 1 1 12 12 ILE C C 13 175.516 0.15 . 1 . . . . . . . . 5691 1
119 . 1 1 12 12 ILE CA C 13 61.484 0.15 . 1 . . . . . . . . 5691 1
120 . 1 1 12 12 ILE CB C 13 39.785 0.15 . 1 . . . . . . . . 5691 1
121 . 1 1 12 12 ILE CG1 C 13 26.341 0.15 . 1 . . . . . . . . 5691 1
122 . 1 1 12 12 ILE CG2 C 13 18.052 0.15 . 1 . . . . . . . . 5691 1
123 . 1 1 12 12 ILE CD1 C 13 14.646 0.15 . 1 . . . . . . . . 5691 1
124 . 1 1 12 12 ILE N N 15 123.978 0.15 . 1 . . . . . . . . 5691 1
125 . 1 1 13 13 GLU H H 1 7.586 0.02 . 1 . . . . . . . . 5691 1
126 . 1 1 13 13 GLU HA H 1 4.342 0.02 . 1 . . . . . . . . 5691 1
127 . 1 1 13 13 GLU HB2 H 1 2.101 0.02 . 2 . . . . . . . . 5691 1
128 . 1 1 13 13 GLU HB3 H 1 1.657 0.02 . 2 . . . . . . . . 5691 1
129 . 1 1 13 13 GLU HG2 H 1 2.277 0.02 . 2 . . . . . . . . 5691 1
130 . 1 1 13 13 GLU HG3 H 1 1.944 0.02 . 2 . . . . . . . . 5691 1
131 . 1 1 13 13 GLU C C 13 173.88 0.15 . 1 . . . . . . . . 5691 1
132 . 1 1 13 13 GLU CA C 13 56.617 0.15 . 1 . . . . . . . . 5691 1
133 . 1 1 13 13 GLU CB C 13 34.553 0.15 . 1 . . . . . . . . 5691 1
134 . 1 1 13 13 GLU CG C 13 36.121 0.15 . 1 . . . . . . . . 5691 1
135 . 1 1 13 13 GLU N N 15 121.341 0.15 . 1 . . . . . . . . 5691 1
136 . 1 1 14 14 ILE H H 1 9.182 0.02 . 1 . . . . . . . . 5691 1
137 . 1 1 14 14 ILE HA H 1 4.212 0.02 . 1 . . . . . . . . 5691 1
138 . 1 1 14 14 ILE HB H 1 1.937 0.02 . 1 . . . . . . . . 5691 1
139 . 1 1 14 14 ILE HG12 H 1 1.453 0.02 . 2 . . . . . . . . 5691 1
140 . 1 1 14 14 ILE HG13 H 1 1.193 0.02 . 2 . . . . . . . . 5691 1
141 . 1 1 14 14 ILE HG21 H 1 0.775 0.02 . 1 . . . . . . . . 5691 1
142 . 1 1 14 14 ILE HG22 H 1 0.775 0.02 . 1 . . . . . . . . 5691 1
143 . 1 1 14 14 ILE HG23 H 1 0.775 0.02 . 1 . . . . . . . . 5691 1
144 . 1 1 14 14 ILE HD11 H 1 0.718 0.02 . 1 . . . . . . . . 5691 1
145 . 1 1 14 14 ILE HD12 H 1 0.718 0.02 . 1 . . . . . . . . 5691 1
146 . 1 1 14 14 ILE HD13 H 1 0.718 0.02 . 1 . . . . . . . . 5691 1
147 . 1 1 14 14 ILE C C 13 175.537 0.15 . 1 . . . . . . . . 5691 1
148 . 1 1 14 14 ILE CA C 13 60.457 0.15 . 1 . . . . . . . . 5691 1
149 . 1 1 14 14 ILE CB C 13 37.334 0.15 . 1 . . . . . . . . 5691 1
150 . 1 1 14 14 ILE CG1 C 13 27.453 0.15 . 1 . . . . . . . . 5691 1
151 . 1 1 14 14 ILE CG2 C 13 17.45 0.15 . 1 . . . . . . . . 5691 1
152 . 1 1 14 14 ILE CD1 C 13 12.469 0.15 . 1 . . . . . . . . 5691 1
153 . 1 1 14 14 ILE N N 15 127.007 0.15 . 1 . . . . . . . . 5691 1
154 . 1 1 15 15 ILE H H 1 8.813 0.02 . 1 . . . . . . . . 5691 1
155 . 1 1 15 15 ILE HA H 1 4.117 0.02 . 1 . . . . . . . . 5691 1
156 . 1 1 15 15 ILE HB H 1 1.694 0.02 . 1 . . . . . . . . 5691 1
157 . 1 1 15 15 ILE HG12 H 1 1.287 0.02 . 2 . . . . . . . . 5691 1
158 . 1 1 15 15 ILE HG13 H 1 1.1 0.02 . 2 . . . . . . . . 5691 1
159 . 1 1 15 15 ILE HG21 H 1 0.859 0.02 . 1 . . . . . . . . 5691 1
160 . 1 1 15 15 ILE HG22 H 1 0.859 0.02 . 1 . . . . . . . . 5691 1
161 . 1 1 15 15 ILE HG23 H 1 0.859 0.02 . 1 . . . . . . . . 5691 1
162 . 1 1 15 15 ILE HD11 H 1 0.665 0.02 . 1 . . . . . . . . 5691 1
163 . 1 1 15 15 ILE HD12 H 1 0.665 0.02 . 1 . . . . . . . . 5691 1
164 . 1 1 15 15 ILE HD13 H 1 0.665 0.02 . 1 . . . . . . . . 5691 1
165 . 1 1 15 15 ILE C C 13 176.435 0.15 . 1 . . . . . . . . 5691 1
166 . 1 1 15 15 ILE CA C 13 62.283 0.15 . 1 . . . . . . . . 5691 1
167 . 1 1 15 15 ILE CB C 13 37.504 0.15 . 1 . . . . . . . . 5691 1
168 . 1 1 15 15 ILE CG1 C 13 27.663 0.15 . 1 . . . . . . . . 5691 1
169 . 1 1 15 15 ILE CG2 C 13 17.099 0.15 . 1 . . . . . . . . 5691 1
170 . 1 1 15 15 ILE CD1 C 13 12.461 0.15 . 1 . . . . . . . . 5691 1
171 . 1 1 15 15 ILE N N 15 129.093 0.15 . 1 . . . . . . . . 5691 1
172 . 1 1 16 16 GLY H H 1 7.589 0.02 . 1 . . . . . . . . 5691 1
173 . 1 1 16 16 GLY HA2 H 1 4.441 0.02 . 2 . . . . . . . . 5691 1
174 . 1 1 16 16 GLY HA3 H 1 3.937 0.02 . 2 . . . . . . . . 5691 1
175 . 1 1 16 16 GLY C C 13 172.17 0.15 . 1 . . . . . . . . 5691 1
176 . 1 1 16 16 GLY CA C 13 44.791 0.15 . 1 . . . . . . . . 5691 1
177 . 1 1 16 16 GLY N N 15 105.328 0.15 . 1 . . . . . . . . 5691 1
178 . 1 1 17 17 ARG H H 1 8.657 0.02 . 1 . . . . . . . . 5691 1
179 . 1 1 17 17 ARG HA H 1 4.907 0.02 . 1 . . . . . . . . 5691 1
180 . 1 1 17 17 ARG HB2 H 1 1.894 0.02 . 2 . . . . . . . . 5691 1
181 . 1 1 17 17 ARG HB3 H 1 1.788 0.02 . 2 . . . . . . . . 5691 1
182 . 1 1 17 17 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . 5691 1
183 . 1 1 17 17 ARG HG3 H 1 1.70 0.02 . 1 . . . . . . . . 5691 1
184 . 1 1 17 17 ARG HG2 H 1 1.70 0.02 . 1 . . . . . . . . 5691 1
185 . 1 1 17 17 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . 5691 1
186 . 1 1 17 17 ARG C C 13 176.548 0.15 . 1 . . . . . . . . 5691 1
187 . 1 1 17 17 ARG CA C 13 55.909 0.15 . 1 . . . . . . . . 5691 1
188 . 1 1 17 17 ARG CB C 13 31.663 0.15 . 1 . . . . . . . . 5691 1
189 . 1 1 17 17 ARG CG C 13 27.142 0.15 . 1 . . . . . . . . 5691 1
190 . 1 1 17 17 ARG CD C 13 43.401 0.15 . 1 . . . . . . . . 5691 1
191 . 1 1 17 17 ARG N N 15 120.7 0.15 . 1 . . . . . . . . 5691 1
192 . 1 1 18 18 THR H H 1 8.558 0.02 . 1 . . . . . . . . 5691 1
193 . 1 1 18 18 THR HA H 1 4.548 0.02 . 1 . . . . . . . . 5691 1
194 . 1 1 18 18 THR HB H 1 4.086 0.02 . 1 . . . . . . . . 5691 1
195 . 1 1 18 18 THR HG21 H 1 1.076 0.02 . 1 . . . . . . . . 5691 1
196 . 1 1 18 18 THR HG22 H 1 1.076 0.02 . 1 . . . . . . . . 5691 1
197 . 1 1 18 18 THR HG23 H 1 1.076 0.02 . 1 . . . . . . . . 5691 1
198 . 1 1 18 18 THR C C 13 174.076 0.15 . 1 . . . . . . . . 5691 1
199 . 1 1 18 18 THR CA C 13 61.168 0.15 . 1 . . . . . . . . 5691 1
200 . 1 1 18 18 THR CB C 13 69.824 0.15 . 1 . . . . . . . . 5691 1
201 . 1 1 18 18 THR CG2 C 13 20.79 0.15 . 1 . . . . . . . . 5691 1
202 . 1 1 18 18 THR N N 15 116.416 0.15 . 1 . . . . . . . . 5691 1
203 . 1 1 19 19 GLY H H 1 8.322 0.02 . 1 . . . . . . . . 5691 1
204 . 1 1 19 19 GLY HA2 H 1 4.37 0.02 . 2 . . . . . . . . 5691 1
205 . 1 1 19 19 GLY HA3 H 1 4.02 0.02 . 2 . . . . . . . . 5691 1
206 . 1 1 19 19 GLY C C 13 175.096 0.15 . 1 . . . . . . . . 5691 1
207 . 1 1 19 19 GLY CA C 13 44.676 0.15 . 1 . . . . . . . . 5691 1
208 . 1 1 19 19 GLY N N 15 110.786 0.15 . 1 . . . . . . . . 5691 1
209 . 1 1 20 20 THR H H 1 8.547 0.02 . 1 . . . . . . . . 5691 1
210 . 1 1 20 20 THR HA H 1 4.313 0.02 . 1 . . . . . . . . 5691 1
211 . 1 1 20 20 THR HB H 1 4.333 0.02 . 1 . . . . . . . . 5691 1
212 . 1 1 20 20 THR HG21 H 1 1.236 0.02 . 1 . . . . . . . . 5691 1
213 . 1 1 20 20 THR HG22 H 1 1.236 0.02 . 1 . . . . . . . . 5691 1
214 . 1 1 20 20 THR HG23 H 1 1.236 0.02 . 1 . . . . . . . . 5691 1
215 . 1 1 20 20 THR C C 13 175.742 0.15 . 1 . . . . . . . . 5691 1
216 . 1 1 20 20 THR CA C 13 63.381 0.15 . 1 . . . . . . . . 5691 1
217 . 1 1 20 20 THR CB C 13 69.412 0.15 . 1 . . . . . . . . 5691 1
218 . 1 1 20 20 THR CG2 C 13 21.827 0.15 . 1 . . . . . . . . 5691 1
219 . 1 1 20 20 THR N N 15 113.049 0.15 . 1 . . . . . . . . 5691 1
220 . 1 1 21 21 THR H H 1 8.142 0.02 . 1 . . . . . . . . 5691 1
221 . 1 1 21 21 THR HA H 1 4.464 0.02 . 1 . . . . . . . . 5691 1
222 . 1 1 21 21 THR HB H 1 4.374 0.02 . 1 . . . . . . . . 5691 1
223 . 1 1 21 21 THR HG21 H 1 1.198 0.02 . 1 . . . . . . . . 5691 1
224 . 1 1 21 21 THR HG22 H 1 1.198 0.02 . 1 . . . . . . . . 5691 1
225 . 1 1 21 21 THR HG23 H 1 1.198 0.02 . 1 . . . . . . . . 5691 1
226 . 1 1 21 21 THR C C 13 175.396 0.15 . 1 . . . . . . . . 5691 1
227 . 1 1 21 21 THR CA C 13 61.581 0.15 . 1 . . . . . . . . 5691 1
228 . 1 1 21 21 THR CB C 13 69.708 0.15 . 1 . . . . . . . . 5691 1
229 . 1 1 21 21 THR CG2 C 13 21.659 0.15 . 1 . . . . . . . . 5691 1
230 . 1 1 21 21 THR N N 15 112.33 0.15 . 1 . . . . . . . . 5691 1
231 . 1 1 22 22 GLY H H 1 8.188 0.02 . 1 . . . . . . . . 5691 1
232 . 1 1 22 22 GLY HA2 H 1 4.021 0.02 . 2 . . . . . . . . 5691 1
233 . 1 1 22 22 GLY HA3 H 1 3.809 0.02 . 2 . . . . . . . . 5691 1
234 . 1 1 22 22 GLY C C 13 174.135 0.15 . 1 . . . . . . . . 5691 1
235 . 1 1 22 22 GLY CA C 13 46.007 0.15 . 1 . . . . . . . . 5691 1
236 . 1 1 22 22 GLY N N 15 110.541 0.15 . 1 . . . . . . . . 5691 1
237 . 1 1 23 23 ASP H H 1 8.399 0.02 . 1 . . . . . . . . 5691 1
238 . 1 1 23 23 ASP HA H 1 4.622 0.02 . 1 . . . . . . . . 5691 1
239 . 1 1 23 23 ASP HB2 H 1 2.673 0.02 . 2 . . . . . . . . 5691 1
240 . 1 1 23 23 ASP HB3 H 1 2.668 0.02 . 2 . . . . . . . . 5691 1
241 . 1 1 23 23 ASP C C 13 175.181 0.15 . 1 . . . . . . . . 5691 1
242 . 1 1 23 23 ASP CA C 13 54.001 0.15 . 1 . . . . . . . . 5691 1
243 . 1 1 23 23 ASP CB C 13 40.845 0.15 . 1 . . . . . . . . 5691 1
244 . 1 1 23 23 ASP N N 15 118.403 0.15 . 1 . . . . . . . . 5691 1
245 . 1 1 24 24 VAL H H 1 7.937 0.02 . 1 . . . . . . . . 5691 1
246 . 1 1 24 24 VAL HA H 1 4.659 0.02 . 1 . . . . . . . . 5691 1
247 . 1 1 24 24 VAL HB H 1 1.922 0.02 . 1 . . . . . . . . 5691 1
248 . 1 1 24 24 VAL HG11 H 1 0.745 0.02 . 1 . . . . . . . . 5691 1
249 . 1 1 24 24 VAL HG12 H 1 0.745 0.02 . 1 . . . . . . . . 5691 1
250 . 1 1 24 24 VAL HG13 H 1 0.745 0.02 . 1 . . . . . . . . 5691 1
251 . 1 1 24 24 VAL HG21 H 1 0.833 0.02 . 1 . . . . . . . . 5691 1
252 . 1 1 24 24 VAL HG22 H 1 0.833 0.02 . 1 . . . . . . . . 5691 1
253 . 1 1 24 24 VAL HG23 H 1 0.833 0.02 . 1 . . . . . . . . 5691 1
254 . 1 1 24 24 VAL C C 13 175.238 0.15 . 1 . . . . . . . . 5691 1
255 . 1 1 24 24 VAL CA C 13 61.588 0.15 . 1 . . . . . . . . 5691 1
256 . 1 1 24 24 VAL CB C 13 33.559 0.15 . 1 . . . . . . . . 5691 1
257 . 1 1 24 24 VAL CG1 C 13 22.049 0.15 . 1 . . . . . . . . 5691 1
258 . 1 1 24 24 VAL CG2 C 13 21.221 0.15 . 1 . . . . . . . . 5691 1
259 . 1 1 24 24 VAL N N 15 120.219 0.15 . 1 . . . . . . . . 5691 1
260 . 1 1 25 25 THR H H 1 9.111 0.02 . 1 . . . . . . . . 5691 1
261 . 1 1 25 25 THR HA H 1 4.544 0.02 . 1 . . . . . . . . 5691 1
262 . 1 1 25 25 THR HB H 1 3.759 0.02 . 1 . . . . . . . . 5691 1
263 . 1 1 25 25 THR HG21 H 1 1.054 0.02 . 1 . . . . . . . . 5691 1
264 . 1 1 25 25 THR HG22 H 1 1.054 0.02 . 1 . . . . . . . . 5691 1
265 . 1 1 25 25 THR HG23 H 1 1.054 0.02 . 1 . . . . . . . . 5691 1
266 . 1 1 25 25 THR C C 13 173.029 0.15 . 1 . . . . . . . . 5691 1
267 . 1 1 25 25 THR CA C 13 62.136 0.15 . 1 . . . . . . . . 5691 1
268 . 1 1 25 25 THR CB C 13 70.372 0.15 . 1 . . . . . . . . 5691 1
269 . 1 1 25 25 THR CG2 C 13 22.6 0.15 . 1 . . . . . . . . 5691 1
270 . 1 1 25 25 THR N N 15 124.065 0.15 . 1 . . . . . . . . 5691 1
271 . 1 1 26 26 GLN H H 1 9.152 0.02 . 1 . . . . . . . . 5691 1
272 . 1 1 26 26 GLN HA H 1 5.143 0.02 . 1 . . . . . . . . 5691 1
273 . 1 1 26 26 GLN HB2 H 1 2.022 0.02 . 2 . . . . . . . . 5691 1
274 . 1 1 26 26 GLN HB3 H 1 2.005 0.02 . 2 . . . . . . . . 5691 1
275 . 1 1 26 26 GLN HG2 H 1 2.351 0.02 . 2 . . . . . . . . 5691 1
276 . 1 1 26 26 GLN HG3 H 1 2.119 0.02 . 2 . . . . . . . . 5691 1
277 . 1 1 26 26 GLN HE21 H 1 6.897 0.02 . 2 . . . . . . . . 5691 1
278 . 1 1 26 26 GLN HE22 H 1 7.587 0.02 . 2 . . . . . . . . 5691 1
279 . 1 1 26 26 GLN C C 13 175.183 0.15 . 1 . . . . . . . . 5691 1
280 . 1 1 26 26 GLN CA C 13 55.75 0.15 . 1 . . . . . . . . 5691 1
281 . 1 1 26 26 GLN CB C 13 30.451 0.15 . 1 . . . . . . . . 5691 1
282 . 1 1 26 26 GLN CG C 13 35.353 0.15 . 1 . . . . . . . . 5691 1
283 . 1 1 26 26 GLN N N 15 127.367 0.15 . 1 . . . . . . . . 5691 1
284 . 1 1 26 26 GLN NE2 N 15 111.389 0.15 . 1 . . . . . . . . 5691 1
285 . 1 1 27 27 VAL H H 1 9.302 0.02 . 1 . . . . . . . . 5691 1
286 . 1 1 27 27 VAL HA H 1 5.186 0.02 . 1 . . . . . . . . 5691 1
287 . 1 1 27 27 VAL HB H 1 2.408 0.02 . 1 . . . . . . . . 5691 1
288 . 1 1 27 27 VAL HG21 H 1 0.698 0.02 . 1 . . . . . . . . 5691 1
289 . 1 1 27 27 VAL HG22 H 1 0.698 0.02 . 1 . . . . . . . . 5691 1
290 . 1 1 27 27 VAL HG23 H 1 0.698 0.02 . 1 . . . . . . . . 5691 1
291 . 1 1 27 27 VAL HG11 H 1 0.889 0.02 . 1 . . . . . . . . 5691 1
292 . 1 1 27 27 VAL HG12 H 1 0.889 0.02 . 1 . . . . . . . . 5691 1
293 . 1 1 27 27 VAL HG13 H 1 0.889 0.02 . 1 . . . . . . . . 5691 1
294 . 1 1 27 27 VAL C C 13 174.935 0.15 . 1 . . . . . . . . 5691 1
295 . 1 1 27 27 VAL CA C 13 58.761 0.15 . 1 . . . . . . . . 5691 1
296 . 1 1 27 27 VAL CB C 13 35.198 0.15 . 1 . . . . . . . . 5691 1
297 . 1 1 27 27 VAL CG2 C 13 19.358 0.15 . 1 . . . . . . . . 5691 1
298 . 1 1 27 27 VAL CG1 C 13 23.172 0.15 . 1 . . . . . . . . 5691 1
299 . 1 1 27 27 VAL N N 15 118.652 0.15 . 1 . . . . . . . . 5691 1
300 . 1 1 28 28 LYS H H 1 8.648 0.02 . 1 . . . . . . . . 5691 1
301 . 1 1 28 28 LYS HA H 1 5.188 0.02 . 1 . . . . . . . . 5691 1
302 . 1 1 28 28 LYS HB2 H 1 1.556 0.02 . 2 . . . . . . . . 5691 1
303 . 1 1 28 28 LYS HB3 H 1 1.554 0.02 . 2 . . . . . . . . 5691 1
304 . 1 1 28 28 LYS HG2 H 1 1.312 0.02 . 2 . . . . . . . . 5691 1
305 . 1 1 28 28 LYS HG3 H 1 1.155 0.02 . 2 . . . . . . . . 5691 1
306 . 1 1 28 28 LYS HD2 H 1 1.562 0.02 . 1 . . . . . . . . 5691 1
307 . 1 1 28 28 LYS HD3 H 1 1.562 0.02 . 1 . . . . . . . . 5691 1
308 . 1 1 28 28 LYS HE2 H 1 2.8 0.02 . 2 . . . . . . . . 5691 1
309 . 1 1 28 28 LYS HE3 H 1 2.663 0.02 . 2 . . . . . . . . 5691 1
310 . 1 1 28 28 LYS C C 13 176.544 0.15 . 1 . . . . . . . . 5691 1
311 . 1 1 28 28 LYS CA C 13 55.548 0.15 . 1 . . . . . . . . 5691 1
312 . 1 1 28 28 LYS CB C 13 35.548 0.15 . 1 . . . . . . . . 5691 1
313 . 1 1 28 28 LYS CG C 13 26.174 0.15 . 1 . . . . . . . . 5691 1
314 . 1 1 28 28 LYS CD C 13 29.507 0.15 . 1 . . . . . . . . 5691 1
315 . 1 1 28 28 LYS CE C 13 41.767 0.15 . 1 . . . . . . . . 5691 1
316 . 1 1 28 28 LYS N N 15 117.982 0.15 . 1 . . . . . . . . 5691 1
317 . 1 1 29 29 VAL H H 1 9.221 0.02 . 1 . . . . . . . . 5691 1
318 . 1 1 29 29 VAL HA H 1 5.582 0.02 . 1 . . . . . . . . 5691 1
319 . 1 1 29 29 VAL HB H 1 1.724 0.02 . 1 . . . . . . . . 5691 1
320 . 1 1 29 29 VAL HG21 H 1 0.658 0.02 . 1 . . . . . . . . 5691 1
321 . 1 1 29 29 VAL HG22 H 1 0.658 0.02 . 1 . . . . . . . . 5691 1
322 . 1 1 29 29 VAL HG23 H 1 0.658 0.02 . 1 . . . . . . . . 5691 1
323 . 1 1 29 29 VAL HG11 H 1 0.692 0.02 . 1 . . . . . . . . 5691 1
324 . 1 1 29 29 VAL HG12 H 1 0.692 0.02 . 1 . . . . . . . . 5691 1
325 . 1 1 29 29 VAL HG13 H 1 0.692 0.02 . 1 . . . . . . . . 5691 1
326 . 1 1 29 29 VAL C C 13 172.805 0.15 . 1 . . . . . . . . 5691 1
327 . 1 1 29 29 VAL CA C 13 57.036 0.15 . 1 . . . . . . . . 5691 1
328 . 1 1 29 29 VAL CB C 13 34.355 0.15 . 1 . . . . . . . . 5691 1
329 . 1 1 29 29 VAL CG2 C 13 19.903 0.15 . 1 . . . . . . . . 5691 1
330 . 1 1 29 29 VAL CG1 C 13 22.544 0.15 . 1 . . . . . . . . 5691 1
331 . 1 1 29 29 VAL N N 15 115.882 0.15 . 1 . . . . . . . . 5691 1
332 . 1 1 30 30 ARG H H 1 9.125 0.02 . 1 . . . . . . . . 5691 1
333 . 1 1 30 30 ARG HA H 1 5.206 0.02 . 1 . . . . . . . . 5691 1
334 . 1 1 30 30 ARG HB2 H 1 1.859 0.02 . 2 . . . . . . . . 5691 1
335 . 1 1 30 30 ARG HB3 H 1 1.489 0.02 . 2 . . . . . . . . 5691 1
336 . 1 1 30 30 ARG HG2 H 1 1.333 0.02 . 2 . . . . . . . . 5691 1
337 . 1 1 30 30 ARG HG3 H 1 1.335 0.02 . 2 . . . . . . . . 5691 1
338 . 1 1 30 30 ARG HD2 H 1 3.208 0.02 . 2 . . . . . . . . 5691 1
339 . 1 1 30 30 ARG HD3 H 1 3.207 0.02 . 2 . . . . . . . . 5691 1
340 . 1 1 30 30 ARG C C 13 175.921 0.15 . 1 . . . . . . . . 5691 1
341 . 1 1 30 30 ARG CA C 13 53.569 0.15 . 1 . . . . . . . . 5691 1
342 . 1 1 30 30 ARG CB C 13 33.503 0.15 . 1 . . . . . . . . 5691 1
343 . 1 1 30 30 ARG CG C 13 27.466 0.15 . 1 . . . . . . . . 5691 1
344 . 1 1 30 30 ARG CD C 13 43.226 0.15 . 1 . . . . . . . . 5691 1
345 . 1 1 30 30 ARG N N 15 121.999 0.15 . 1 . . . . . . . . 5691 1
346 . 1 1 31 31 ILE H H 1 8.841 0.02 . 1 . . . . . . . . 5691 1
347 . 1 1 31 31 ILE HA H 1 3.86 0.02 . 1 . . . . . . . . 5691 1
348 . 1 1 31 31 ILE HB H 1 2.038 0.02 . 1 . . . . . . . . 5691 1
349 . 1 1 31 31 ILE HG12 H 1 1.606 0.02 . 2 . . . . . . . . 5691 1
350 . 1 1 31 31 ILE HG13 H 1 1.106 0.02 . 2 . . . . . . . . 5691 1
351 . 1 1 31 31 ILE HG21 H 1 0.904 0.02 . 1 . . . . . . . . 5691 1
352 . 1 1 31 31 ILE HG22 H 1 0.904 0.02 . 1 . . . . . . . . 5691 1
353 . 1 1 31 31 ILE HG23 H 1 0.904 0.02 . 1 . . . . . . . . 5691 1
354 . 1 1 31 31 ILE HD11 H 1 0.789 0.02 . 1 . . . . . . . . 5691 1
355 . 1 1 31 31 ILE HD12 H 1 0.789 0.02 . 1 . . . . . . . . 5691 1
356 . 1 1 31 31 ILE HD13 H 1 0.789 0.02 . 1 . . . . . . . . 5691 1
357 . 1 1 31 31 ILE C C 13 178.213 0.15 . 1 . . . . . . . . 5691 1
358 . 1 1 31 31 ILE CA C 13 63.4 0.15 . 1 . . . . . . . . 5691 1
359 . 1 1 31 31 ILE CB C 13 36.477 0.15 . 1 . . . . . . . . 5691 1
360 . 1 1 31 31 ILE CG1 C 13 28.714 0.15 . 1 . . . . . . . . 5691 1
361 . 1 1 31 31 ILE CG2 C 13 18.598 0.15 . 1 . . . . . . . . 5691 1
362 . 1 1 31 31 ILE CD1 C 13 13.035 0.15 . 1 . . . . . . . . 5691 1
363 . 1 1 31 31 ILE N N 15 128.374 0.15 . 1 . . . . . . . . 5691 1
364 . 1 1 32 32 LEU H H 1 8.998 0.02 . 1 . . . . . . . . 5691 1
365 . 1 1 32 32 LEU HA H 1 4.473 0.02 . 1 . . . . . . . . 5691 1
366 . 1 1 32 32 LEU HB2 H 1 1.708 0.02 . 2 . . . . . . . . 5691 1
367 . 1 1 32 32 LEU HB3 H 1 1.709 0.02 . 2 . . . . . . . . 5691 1
368 . 1 1 32 32 LEU HG H 1 1.836 0.02 . 1 . . . . . . . . 5691 1
369 . 1 1 32 32 LEU HD21 H 1 0.892 0.02 . 1 . . . . . . . . 5691 1
370 . 1 1 32 32 LEU HD22 H 1 0.892 0.02 . 1 . . . . . . . . 5691 1
371 . 1 1 32 32 LEU HD23 H 1 0.892 0.02 . 1 . . . . . . . . 5691 1
372 . 1 1 32 32 LEU HD11 H 1 0.923 0.02 . 1 . . . . . . . . 5691 1
373 . 1 1 32 32 LEU HD12 H 1 0.923 0.02 . 1 . . . . . . . . 5691 1
374 . 1 1 32 32 LEU HD13 H 1 0.923 0.02 . 1 . . . . . . . . 5691 1
375 . 1 1 32 32 LEU C C 13 176.589 0.15 . 1 . . . . . . . . 5691 1
376 . 1 1 32 32 LEU CA C 13 56.48 0.15 . 1 . . . . . . . . 5691 1
377 . 1 1 32 32 LEU CB C 13 44.127 0.15 . 1 . . . . . . . . 5691 1
378 . 1 1 32 32 LEU CG C 13 26.894 0.15 . 1 . . . . . . . . 5691 1
379 . 1 1 32 32 LEU CD2 C 13 22.309 0.15 . 1 . . . . . . . . 5691 1
380 . 1 1 32 32 LEU CD1 C 13 25.947 0.15 . 1 . . . . . . . . 5691 1
381 . 1 1 32 32 LEU N N 15 127.194 0.15 . 1 . . . . . . . . 5691 1
382 . 1 1 33 33 GLU H H 1 7.256 0.02 . 1 . . . . . . . . 5691 1
383 . 1 1 33 33 GLU HA H 1 4.71 0.02 . 1 . . . . . . . . 5691 1
384 . 1 1 33 33 GLU HB2 H 1 2.183 0.02 . 2 . . . . . . . . 5691 1
385 . 1 1 33 33 GLU HB3 H 1 1.834 0.02 . 2 . . . . . . . . 5691 1
386 . 1 1 33 33 GLU HG2 H 1 2.3 0.02 . 2 . . . . . . . . 5691 1
387 . 1 1 33 33 GLU HG3 H 1 2.288 0.02 . 2 . . . . . . . . 5691 1
388 . 1 1 33 33 GLU C C 13 174.429 0.15 . 1 . . . . . . . . 5691 1
389 . 1 1 33 33 GLU CA C 13 54.682 0.15 . 1 . . . . . . . . 5691 1
390 . 1 1 33 33 GLU CB C 13 35.845 0.15 . 1 . . . . . . . . 5691 1
391 . 1 1 33 33 GLU CG C 13 36.028 0.15 . 1 . . . . . . . . 5691 1
392 . 1 1 33 33 GLU N N 15 114.876 0.15 . 1 . . . . . . . . 5691 1
393 . 1 1 34 34 GLY H H 1 8.741 0.02 . 1 . . . . . . . . 5691 1
394 . 1 1 34 34 GLY HA2 H 1 4.055 0.02 . 2 . . . . . . . . 5691 1
395 . 1 1 34 34 GLY HA3 H 1 3.785 0.02 . 2 . . . . . . . . 5691 1
396 . 1 1 34 34 GLY C C 13 175.759 0.15 . 1 . . . . . . . . 5691 1
397 . 1 1 34 34 GLY CA C 13 44.225 0.15 . 1 . . . . . . . . 5691 1
398 . 1 1 34 34 GLY N N 15 107.084 0.15 . 1 . . . . . . . . 5691 1
399 . 1 1 35 35 ARG H H 1 8.64 0.02 . 1 . . . . . . . . 5691 1
400 . 1 1 35 35 ARG HA H 1 3.963 0.02 . 1 . . . . . . . . 5691 1
401 . 1 1 35 35 ARG HB2 H 1 1.824 0.02 . 2 . . . . . . . . 5691 1
402 . 1 1 35 35 ARG HB3 H 1 1.697 0.02 . 2 . . . . . . . . 5691 1
403 . 1 1 35 35 ARG HG2 H 1 1.581 0.02 . 2 . . . . . . . . 5691 1
404 . 1 1 35 35 ARG HG3 H 1 1.583 0.02 . 2 . . . . . . . . 5691 1
405 . 1 1 35 35 ARG HD2 H 1 3.175 0.02 . 1 . . . . . . . . 5691 1
406 . 1 1 35 35 ARG HD3 H 1 3.175 0.02 . 1 . . . . . . . . 5691 1
407 . 1 1 35 35 ARG C C 13 177.341 0.15 . 1 . . . . . . . . 5691 1
408 . 1 1 35 35 ARG CA C 13 58.821 0.15 . 1 . . . . . . . . 5691 1
409 . 1 1 35 35 ARG CB C 13 29.994 0.15 . 1 . . . . . . . . 5691 1
410 . 1 1 35 35 ARG CG C 13 26.37 0.15 . 1 . . . . . . . . 5691 1
411 . 1 1 35 35 ARG CD C 13 43.311 0.15 . 1 . . . . . . . . 5691 1
412 . 1 1 35 35 ARG N N 15 121.075 0.15 . 1 . . . . . . . . 5691 1
413 . 1 1 36 36 ASP H H 1 8.813 0.02 . 1 . . . . . . . . 5691 1
414 . 1 1 36 36 ASP HA H 1 4.831 0.02 . 1 . . . . . . . . 5691 1
415 . 1 1 36 36 ASP HB2 H 1 2.827 0.02 . 2 . . . . . . . . 5691 1
416 . 1 1 36 36 ASP HB3 H 1 2.439 0.02 . 2 . . . . . . . . 5691 1
417 . 1 1 36 36 ASP C C 13 173.972 0.15 . 1 . . . . . . . . 5691 1
418 . 1 1 36 36 ASP CA C 13 53.386 0.15 . 1 . . . . . . . . 5691 1
419 . 1 1 36 36 ASP CB C 13 41.033 0.15 . 1 . . . . . . . . 5691 1
420 . 1 1 36 36 ASP N N 15 117.866 0.15 . 1 . . . . . . . . 5691 1
421 . 1 1 37 37 LYS H H 1 7.144 0.02 . 1 . . . . . . . . 5691 1
422 . 1 1 37 37 LYS HA H 1 3.308 0.02 . 1 . . . . . . . . 5691 1
423 . 1 1 37 37 LYS HB2 H 1 1.678 0.02 . 2 . . . . . . . . 5691 1
424 . 1 1 37 37 LYS HB3 H 1 1.593 0.02 . 2 . . . . . . . . 5691 1
425 . 1 1 37 37 LYS HG2 H 1 1.198 0.02 . 2 . . . . . . . . 5691 1
426 . 1 1 37 37 LYS HG3 H 1 1.123 0.02 . 2 . . . . . . . . 5691 1
427 . 1 1 37 37 LYS HD2 H 1 1.674 0.02 . 2 . . . . . . . . 5691 1
428 . 1 1 37 37 LYS HD3 H 1 1.675 0.02 . 2 . . . . . . . . 5691 1
429 . 1 1 37 37 LYS HE2 H 1 2.989 0.02 . 2 . . . . . . . . 5691 1
430 . 1 1 37 37 LYS HE3 H 1 2.99 0.02 . 2 . . . . . . . . 5691 1
431 . 1 1 37 37 LYS C C 13 177.123 0.15 . 1 . . . . . . . . 5691 1
432 . 1 1 37 37 LYS CA C 13 58.696 0.15 . 1 . . . . . . . . 5691 1
433 . 1 1 37 37 LYS CB C 13 32.485 0.15 . 1 . . . . . . . . 5691 1
434 . 1 1 37 37 LYS CG C 13 24.133 0.15 . 1 . . . . . . . . 5691 1
435 . 1 1 37 37 LYS CD C 13 30.002 0.15 . 1 . . . . . . . . 5691 1
436 . 1 1 37 37 LYS CE C 13 41.939 0.15 . 1 . . . . . . . . 5691 1
437 . 1 1 37 37 LYS N N 15 119.054 0.15 . 1 . . . . . . . . 5691 1
438 . 1 1 38 38 GLY H H 1 9.112 0.02 . 1 . . . . . . . . 5691 1
439 . 1 1 38 38 GLY HA2 H 1 4.433 0.02 . 2 . . . . . . . . 5691 1
440 . 1 1 38 38 GLY HA3 H 1 3.453 0.02 . 2 . . . . . . . . 5691 1
441 . 1 1 38 38 GLY C C 13 173.978 0.15 . 1 . . . . . . . . 5691 1
442 . 1 1 38 38 GLY CA C 13 44.837 0.15 . 1 . . . . . . . . 5691 1
443 . 1 1 38 38 GLY N N 15 115.449 0.15 . 1 . . . . . . . . 5691 1
444 . 1 1 39 39 ARG H H 1 8.322 0.02 . 1 . . . . . . . . 5691 1
445 . 1 1 39 39 ARG HA H 1 4.219 0.02 . 1 . . . . . . . . 5691 1
446 . 1 1 39 39 ARG HB2 H 1 1.936 0.02 . 2 . . . . . . . . 5691 1
447 . 1 1 39 39 ARG HB3 H 1 1.793 0.02 . 2 . . . . . . . . 5691 1
448 . 1 1 39 39 ARG HG2 H 1 1.708 0.02 . 2 . . . . . . . . 5691 1
449 . 1 1 39 39 ARG HG3 H 1 1.52 0.02 . 2 . . . . . . . . 5691 1
450 . 1 1 39 39 ARG HD2 H 1 3.117 0.02 . 2 . . . . . . . . 5691 1
451 . 1 1 39 39 ARG HD3 H 1 3.066 0.02 . 2 . . . . . . . . 5691 1
452 . 1 1 39 39 ARG C C 13 174.763 0.15 . 1 . . . . . . . . 5691 1
453 . 1 1 39 39 ARG CA C 13 57.006 0.15 . 1 . . . . . . . . 5691 1
454 . 1 1 39 39 ARG CB C 13 31.024 0.15 . 1 . . . . . . . . 5691 1
455 . 1 1 39 39 ARG CG C 13 27.868 0.15 . 1 . . . . . . . . 5691 1
456 . 1 1 39 39 ARG CD C 13 43.542 0.15 . 1 . . . . . . . . 5691 1
457 . 1 1 39 39 ARG N N 15 122.431 0.15 . 1 . . . . . . . . 5691 1
458 . 1 1 40 40 VAL H H 1 8.316 0.02 . 1 . . . . . . . . 5691 1
459 . 1 1 40 40 VAL HA H 1 5.355 0.02 . 1 . . . . . . . . 5691 1
460 . 1 1 40 40 VAL HB H 1 1.911 0.02 . 1 . . . . . . . . 5691 1
461 . 1 1 40 40 VAL HG11 H 1 0.855 0.02 . 1 . . . . . . . . 5691 1
462 . 1 1 40 40 VAL HG12 H 1 0.855 0.02 . 1 . . . . . . . . 5691 1
463 . 1 1 40 40 VAL HG13 H 1 0.855 0.02 . 1 . . . . . . . . 5691 1
464 . 1 1 40 40 VAL HG21 H 1 0.929 0.02 . 1 . . . . . . . . 5691 1
465 . 1 1 40 40 VAL HG22 H 1 0.929 0.02 . 1 . . . . . . . . 5691 1
466 . 1 1 40 40 VAL HG23 H 1 0.929 0.02 . 1 . . . . . . . . 5691 1
467 . 1 1 40 40 VAL C C 13 176.746 0.15 . 1 . . . . . . . . 5691 1
468 . 1 1 40 40 VAL CA C 13 60.809 0.15 . 1 . . . . . . . . 5691 1
469 . 1 1 40 40 VAL CB C 13 32.941 0.15 . 1 . . . . . . . . 5691 1
470 . 1 1 40 40 VAL CG1 C 13 21.585 0.15 . 1 . . . . . . . . 5691 1
471 . 1 1 40 40 VAL CG2 C 13 21.265 0.15 . 1 . . . . . . . . 5691 1
472 . 1 1 40 40 VAL N N 15 123.907 0.15 . 1 . . . . . . . . 5691 1
473 . 1 1 41 41 ILE H H 1 8.751 0.02 . 1 . . . . . . . . 5691 1
474 . 1 1 41 41 ILE HA H 1 4.821 0.02 . 1 . . . . . . . . 5691 1
475 . 1 1 41 41 ILE HB H 1 1.887 0.02 . 1 . . . . . . . . 5691 1
476 . 1 1 41 41 ILE HG12 H 1 1.181 0.02 . 2 . . . . . . . . 5691 1
477 . 1 1 41 41 ILE HG13 H 1 0.872 0.02 . 2 . . . . . . . . 5691 1
478 . 1 1 41 41 ILE HG21 H 1 0.848 0.02 . 1 . . . . . . . . 5691 1
479 . 1 1 41 41 ILE HG22 H 1 0.848 0.02 . 1 . . . . . . . . 5691 1
480 . 1 1 41 41 ILE HG23 H 1 0.848 0.02 . 1 . . . . . . . . 5691 1
481 . 1 1 41 41 ILE HD11 H 1 0.742 0.02 . 1 . . . . . . . . 5691 1
482 . 1 1 41 41 ILE HD12 H 1 0.742 0.02 . 1 . . . . . . . . 5691 1
483 . 1 1 41 41 ILE HD13 H 1 0.742 0.02 . 1 . . . . . . . . 5691 1
484 . 1 1 41 41 ILE C C 13 174.376 0.15 . 1 . . . . . . . . 5691 1
485 . 1 1 41 41 ILE CA C 13 58.999 0.15 . 1 . . . . . . . . 5691 1
486 . 1 1 41 41 ILE CB C 13 42.736 0.15 . 1 . . . . . . . . 5691 1
487 . 1 1 41 41 ILE CG1 C 13 26.262 0.15 . 1 . . . . . . . . 5691 1
488 . 1 1 41 41 ILE CG2 C 13 17.909 0.15 . 1 . . . . . . . . 5691 1
489 . 1 1 41 41 ILE CD1 C 13 13.799 0.15 . 1 . . . . . . . . 5691 1
490 . 1 1 41 41 ILE N N 15 122.161 0.15 . 1 . . . . . . . . 5691 1
491 . 1 1 42 42 ARG H H 1 8.634 0.02 . 1 . . . . . . . . 5691 1
492 . 1 1 42 42 ARG HA H 1 5.37 0.02 . 1 . . . . . . . . 5691 1
493 . 1 1 42 42 ARG HB2 H 1 1.728 0.02 . 2 . . . . . . . . 5691 1
494 . 1 1 42 42 ARG HB3 H 1 1.722 0.02 . 2 . . . . . . . . 5691 1
495 . 1 1 42 42 ARG HG2 H 1 1.673 0.02 . 2 . . . . . . . . 5691 1
496 . 1 1 42 42 ARG HG3 H 1 1.381 0.02 . 2 . . . . . . . . 5691 1
497 . 1 1 42 42 ARG HD2 H 1 3.11 0.02 . 2 . . . . . . . . 5691 1
498 . 1 1 42 42 ARG HD3 H 1 3.112 0.02 . 2 . . . . . . . . 5691 1
499 . 1 1 42 42 ARG C C 13 176.785 0.15 . 1 . . . . . . . . 5691 1
500 . 1 1 42 42 ARG CA C 13 54.877 0.15 . 1 . . . . . . . . 5691 1
501 . 1 1 42 42 ARG CB C 13 31.865 0.15 . 1 . . . . . . . . 5691 1
502 . 1 1 42 42 ARG CG C 13 28.124 0.15 . 1 . . . . . . . . 5691 1
503 . 1 1 42 42 ARG CD C 13 43.354 0.15 . 1 . . . . . . . . 5691 1
504 . 1 1 42 42 ARG N N 15 121.646 0.15 . 1 . . . . . . . . 5691 1
505 . 1 1 43 43 ARG H H 1 8.862 0.02 . 1 . . . . . . . . 5691 1
506 . 1 1 43 43 ARG HA H 1 4.677 0.02 . 1 . . . . . . . . 5691 1
507 . 1 1 43 43 ARG HB2 H 1 1.737 0.02 . 2 . . . . . . . . 5691 1
508 . 1 1 43 43 ARG HB3 H 1 1.33 0.02 . 2 . . . . . . . . 5691 1
509 . 1 1 43 43 ARG HG2 H 1 1.438 0.02 . 2 . . . . . . . . 5691 1
510 . 1 1 43 43 ARG HG3 H 1 1.428 0.02 . 2 . . . . . . . . 5691 1
511 . 1 1 43 43 ARG HD2 H 1 3.309 0.02 . 1 . . . . . . . . 5691 1
512 . 1 1 43 43 ARG HD3 H 1 3.309 0.02 . 1 . . . . . . . . 5691 1
513 . 1 1 43 43 ARG C C 13 173.339 0.15 . 1 . . . . . . . . 5691 1
514 . 1 1 43 43 ARG CA C 13 53.069 0.15 . 1 . . . . . . . . 5691 1
515 . 1 1 43 43 ARG CB C 13 35.525 0.15 . 1 . . . . . . . . 5691 1
516 . 1 1 43 43 ARG CG C 13 26.964 0.15 . 1 . . . . . . . . 5691 1
517 . 1 1 43 43 ARG CD C 13 42.572 0.15 . 1 . . . . . . . . 5691 1
518 . 1 1 43 43 ARG N N 15 121.825 0.15 . 1 . . . . . . . . 5691 1
519 . 1 1 44 44 ASN H H 1 8.816 0.02 . 1 . . . . . . . . 5691 1
520 . 1 1 44 44 ASN HA H 1 5.431 0.02 . 1 . . . . . . . . 5691 1
521 . 1 1 44 44 ASN HB2 H 1 2.764 0.02 . 2 . . . . . . . . 5691 1
522 . 1 1 44 44 ASN HB3 H 1 2.329 0.02 . 2 . . . . . . . . 5691 1
523 . 1 1 44 44 ASN HD21 H 1 6.906 0.02 . 2 . . . . . . . . 5691 1
524 . 1 1 44 44 ASN HD22 H 1 7.469 0.02 . 2 . . . . . . . . 5691 1
525 . 1 1 44 44 ASN C C 13 174.931 0.15 . 1 . . . . . . . . 5691 1
526 . 1 1 44 44 ASN CA C 13 51.837 0.15 . 1 . . . . . . . . 5691 1
527 . 1 1 44 44 ASN CB C 13 39.273 0.15 . 1 . . . . . . . . 5691 1
528 . 1 1 44 44 ASN N N 15 121.082 0.15 . 1 . . . . . . . . 5691 1
529 . 1 1 44 44 ASN ND2 N 15 111.562 0.15 . 1 . . . . . . . . 5691 1
530 . 1 1 45 45 VAL H H 1 9.236 0.02 . 1 . . . . . . . . 5691 1
531 . 1 1 45 45 VAL HA H 1 4.558 0.02 . 1 . . . . . . . . 5691 1
532 . 1 1 45 45 VAL HB H 1 1.984 0.02 . 1 . . . . . . . . 5691 1
533 . 1 1 45 45 VAL HG21 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1
534 . 1 1 45 45 VAL HG22 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1
535 . 1 1 45 45 VAL HG23 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1
536 . 1 1 45 45 VAL HG11 H 1 0.787 0.02 . 1 . . . . . . . . 5691 1
537 . 1 1 45 45 VAL HG12 H 1 0.787 0.02 . 1 . . . . . . . . 5691 1
538 . 1 1 45 45 VAL HG13 H 1 0.787 0.02 . 1 . . . . . . . . 5691 1
539 . 1 1 45 45 VAL C C 13 174.21 0.15 . 1 . . . . . . . . 5691 1
540 . 1 1 45 45 VAL CA C 13 60.463 0.15 . 1 . . . . . . . . 5691 1
541 . 1 1 45 45 VAL CB C 13 35.264 0.15 . 1 . . . . . . . . 5691 1
542 . 1 1 45 45 VAL CG2 C 13 21.522 0.15 . 1 . . . . . . . . 5691 1
543 . 1 1 45 45 VAL CG1 C 13 21.351 0.15 . 1 . . . . . . . . 5691 1
544 . 1 1 45 45 VAL N N 15 122.148 0.15 . 1 . . . . . . . . 5691 1
545 . 1 1 46 46 ARG H H 1 8.763 0.02 . 1 . . . . . . . . 5691 1
546 . 1 1 46 46 ARG HA H 1 4.933 0.02 . 1 . . . . . . . . 5691 1
547 . 1 1 46 46 ARG HB2 H 1 1.851 0.02 . 2 . . . . . . . . 5691 1
548 . 1 1 46 46 ARG HB3 H 1 1.666 0.02 . 2 . . . . . . . . 5691 1
549 . 1 1 46 46 ARG HG2 H 1 1.636 0.02 . 2 . . . . . . . . 5691 1
550 . 1 1 46 46 ARG HG3 H 1 1.593 0.02 . 2 . . . . . . . . 5691 1
551 . 1 1 46 46 ARG HD2 H 1 3.191 0.02 . 1 . . . . . . . . 5691 1
552 . 1 1 46 46 ARG HD3 H 1 3.191 0.02 . 1 . . . . . . . . 5691 1
553 . 1 1 46 46 ARG C C 13 176.401 0.15 . 1 . . . . . . . . 5691 1
554 . 1 1 46 46 ARG CA C 13 55.205 0.15 . 1 . . . . . . . . 5691 1
555 . 1 1 46 46 ARG CB C 13 31.545 0.15 . 1 . . . . . . . . 5691 1
556 . 1 1 46 46 ARG CG C 13 27.863 0.15 . 1 . . . . . . . . 5691 1
557 . 1 1 46 46 ARG CD C 13 43.089 0.15 . 1 . . . . . . . . 5691 1
558 . 1 1 46 46 ARG N N 15 126.396 0.15 . 1 . . . . . . . . 5691 1
559 . 1 1 47 47 GLY H H 1 8.324 0.02 . 1 . . . . . . . . 5691 1
560 . 1 1 47 47 GLY HA2 H 1 4.39 0.02 . 2 . . . . . . . . 5691 1
561 . 1 1 47 47 GLY HA3 H 1 3.941 0.02 . 2 . . . . . . . . 5691 1
562 . 1 1 47 47 GLY CA C 13 44.345 0.15 . 1 . . . . . . . . 5691 1
563 . 1 1 47 47 GLY N N 15 112.515 0.15 . 1 . . . . . . . . 5691 1
564 . 1 1 48 48 PRO HD3 H 1 3.581 0.02 . 2 . . . . . . . . 5691 1
565 . 1 1 48 48 PRO HA H 1 4.412 0.02 . 1 . . . . . . . . 5691 1
566 . 1 1 48 48 PRO HB2 H 1 2.194 0.02 . 2 . . . . . . . . 5691 1
567 . 1 1 48 48 PRO HB3 H 1 1.845 0.02 . 2 . . . . . . . . 5691 1
568 . 1 1 48 48 PRO HG2 H 1 2.043 0.02 . 2 . . . . . . . . 5691 1
569 . 1 1 48 48 PRO HG3 H 1 1.971 0.02 . 2 . . . . . . . . 5691 1
570 . 1 1 48 48 PRO C C 13 176.719 0.15 . 1 . . . . . . . . 5691 1
571 . 1 1 48 48 PRO CA C 13 63.438 0.15 . 1 . . . . . . . . 5691 1
572 . 1 1 48 48 PRO CB C 13 31.778 0.15 . 1 . . . . . . . . 5691 1
573 . 1 1 48 48 PRO CG C 13 27.681 0.15 . 1 . . . . . . . . 5691 1
574 . 1 1 48 48 PRO CD C 13 49.433 0.15 . 1 . . . . . . . . 5691 1
575 . 1 1 48 48 PRO HD2 H 1 3.579 0.02 . 2 . . . . . . . . 5691 1
576 . 1 1 49 49 VAL H H 1 8.16 0.02 . 1 . . . . . . . . 5691 1
577 . 1 1 49 49 VAL HA H 1 4.463 0.02 . 1 . . . . . . . . 5691 1
578 . 1 1 49 49 VAL HB H 1 2.088 0.02 . 1 . . . . . . . . 5691 1
579 . 1 1 49 49 VAL HG11 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1
580 . 1 1 49 49 VAL HG12 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1
581 . 1 1 49 49 VAL HG13 H 1 0.788 0.02 . 1 . . . . . . . . 5691 1
582 . 1 1 49 49 VAL HG21 H 1 0.994 0.02 . 1 . . . . . . . . 5691 1
583 . 1 1 49 49 VAL HG22 H 1 0.994 0.02 . 1 . . . . . . . . 5691 1
584 . 1 1 49 49 VAL HG23 H 1 0.994 0.02 . 1 . . . . . . . . 5691 1
585 . 1 1 49 49 VAL C C 13 171.37 0.15 . 1 . . . . . . . . 5691 1
586 . 1 1 49 49 VAL CA C 13 60.6 0.15 . 1 . . . . . . . . 5691 1
587 . 1 1 49 49 VAL CB C 13 33.79 0.15 . 1 . . . . . . . . 5691 1
588 . 1 1 49 49 VAL CG1 C 13 19.109 0.15 . 1 . . . . . . . . 5691 1
589 . 1 1 49 49 VAL CG2 C 13 22.913 0.15 . 1 . . . . . . . . 5691 1
590 . 1 1 49 49 VAL N N 15 120.996 0.15 . 1 . . . . . . . . 5691 1
591 . 1 1 50 50 ARG H H 1 8.443 0.02 . 1 . . . . . . . . 5691 1
592 . 1 1 50 50 ARG HA H 1 4.611 0.02 . 1 . . . . . . . . 5691 1
593 . 1 1 50 50 ARG HB2 H 1 1.788 0.02 . 2 . . . . . . . . 5691 1
594 . 1 1 50 50 ARG HB3 H 1 1.671 0.02 . 2 . . . . . . . . 5691 1
595 . 1 1 50 50 ARG HG2 H 1 1.651 0.02 . 2 . . . . . . . . 5691 1
596 . 1 1 50 50 ARG HG3 H 1 1.482 0.02 . 2 . . . . . . . . 5691 1
597 . 1 1 50 50 ARG HD2 H 1 3.163 0.02 . 2 . . . . . . . . 5691 1
598 . 1 1 50 50 ARG HD3 H 1 3.167 0.02 . 2 . . . . . . . . 5691 1
599 . 1 1 50 50 ARG C C 13 175.591 0.15 . 1 . . . . . . . . 5691 1
600 . 1 1 50 50 ARG CA C 13 53.955 0.15 . 1 . . . . . . . . 5691 1
601 . 1 1 50 50 ARG CB C 13 33.789 0.15 . 1 . . . . . . . . 5691 1
602 . 1 1 50 50 ARG CG C 13 26.654 0.15 . 1 . . . . . . . . 5691 1
603 . 1 1 50 50 ARG CD C 13 43.549 0.15 . 1 . . . . . . . . 5691 1
604 . 1 1 50 50 ARG N N 15 125.493 0.15 . 1 . . . . . . . . 5691 1
605 . 1 1 51 51 VAL H H 1 8.583 0.02 . 1 . . . . . . . . 5691 1
606 . 1 1 51 51 VAL HA H 1 3.311 0.02 . 1 . . . . . . . . 5691 1
607 . 1 1 51 51 VAL HB H 1 1.905 0.02 . 1 . . . . . . . . 5691 1
608 . 1 1 51 51 VAL HG11 H 1 0.93 0.02 . 1 . . . . . . . . 5691 1
609 . 1 1 51 51 VAL HG12 H 1 0.93 0.02 . 1 . . . . . . . . 5691 1
610 . 1 1 51 51 VAL HG13 H 1 0.93 0.02 . 1 . . . . . . . . 5691 1
611 . 1 1 51 51 VAL HG21 H 1 0.927 0.02 . 1 . . . . . . . . 5691 1
612 . 1 1 51 51 VAL HG22 H 1 0.927 0.02 . 1 . . . . . . . . 5691 1
613 . 1 1 51 51 VAL HG23 H 1 0.927 0.02 . 1 . . . . . . . . 5691 1
614 . 1 1 51 51 VAL C C 13 177.103 0.15 . 1 . . . . . . . . 5691 1
615 . 1 1 51 51 VAL CA C 13 65.742 0.15 . 1 . . . . . . . . 5691 1
616 . 1 1 51 51 VAL CB C 13 31.212 0.15 . 1 . . . . . . . . 5691 1
617 . 1 1 51 51 VAL CG1 C 13 21.386 0.15 . 1 . . . . . . . . 5691 1
618 . 1 1 51 51 VAL CG2 C 13 22.878 0.15 . 1 . . . . . . . . 5691 1
619 . 1 1 51 51 VAL N N 15 121.654 0.15 . 1 . . . . . . . . 5691 1
620 . 1 1 52 52 GLY H H 1 9.118 0.02 . 1 . . . . . . . . 5691 1
621 . 1 1 52 52 GLY HA2 H 1 4.528 0.02 . 2 . . . . . . . . 5691 1
622 . 1 1 52 52 GLY HA3 H 1 3.752 0.02 . 2 . . . . . . . . 5691 1
623 . 1 1 52 52 GLY C C 13 174.573 0.15 . 1 . . . . . . . . 5691 1
624 . 1 1 52 52 GLY CA C 13 44.452 0.15 . 1 . . . . . . . . 5691 1
625 . 1 1 52 52 GLY N N 15 117.456 0.15 . 1 . . . . . . . . 5691 1
626 . 1 1 53 53 ASP H H 1 7.954 0.02 . 1 . . . . . . . . 5691 1
627 . 1 1 53 53 ASP HA H 1 4.536 0.02 . 1 . . . . . . . . 5691 1
628 . 1 1 53 53 ASP HB2 H 1 2.817 0.02 . 2 . . . . . . . . 5691 1
629 . 1 1 53 53 ASP HB3 H 1 2.523 0.02 . 2 . . . . . . . . 5691 1
630 . 1 1 53 53 ASP C C 13 174.696 0.15 . 1 . . . . . . . . 5691 1
631 . 1 1 53 53 ASP CA C 13 55.497 0.15 . 1 . . . . . . . . 5691 1
632 . 1 1 53 53 ASP CB C 13 41.271 0.15 . 1 . . . . . . . . 5691 1
633 . 1 1 53 53 ASP N N 15 121.721 0.15 . 1 . . . . . . . . 5691 1
634 . 1 1 54 54 ILE H H 1 8.476 0.02 . 1 . . . . . . . . 5691 1
635 . 1 1 54 54 ILE HA H 1 4.88 0.02 . 1 . . . . . . . . 5691 1
636 . 1 1 54 54 ILE HB H 1 1.855 0.02 . 1 . . . . . . . . 5691 1
637 . 1 1 54 54 ILE HG12 H 1 1.557 0.02 . 2 . . . . . . . . 5691 1
638 . 1 1 54 54 ILE HG13 H 1 1.263 0.02 . 2 . . . . . . . . 5691 1
639 . 1 1 54 54 ILE HG21 H 1 0.796 0.02 . 1 . . . . . . . . 5691 1
640 . 1 1 54 54 ILE HG22 H 1 0.796 0.02 . 1 . . . . . . . . 5691 1
641 . 1 1 54 54 ILE HG23 H 1 0.796 0.02 . 1 . . . . . . . . 5691 1
642 . 1 1 54 54 ILE HD11 H 1 0.776 0.02 . 1 . . . . . . . . 5691 1
643 . 1 1 54 54 ILE HD12 H 1 0.776 0.02 . 1 . . . . . . . . 5691 1
644 . 1 1 54 54 ILE HD13 H 1 0.776 0.02 . 1 . . . . . . . . 5691 1
645 . 1 1 54 54 ILE C C 13 176.142 0.15 . 1 . . . . . . . . 5691 1
646 . 1 1 54 54 ILE CA C 13 59.173 0.15 . 1 . . . . . . . . 5691 1
647 . 1 1 54 54 ILE CB C 13 37.734 0.15 . 1 . . . . . . . . 5691 1
648 . 1 1 54 54 ILE CG1 C 13 27.354 0.15 . 1 . . . . . . . . 5691 1
649 . 1 1 54 54 ILE CG2 C 13 17.671 0.15 . 1 . . . . . . . . 5691 1
650 . 1 1 54 54 ILE CD1 C 13 11.321 0.15 . 1 . . . . . . . . 5691 1
651 . 1 1 54 54 ILE N N 15 120.279 0.15 . 1 . . . . . . . . 5691 1
652 . 1 1 55 55 LEU H H 1 9.307 0.02 . 1 . . . . . . . . 5691 1
653 . 1 1 55 55 LEU HA H 1 4.721 0.02 . 1 . . . . . . . . 5691 1
654 . 1 1 55 55 LEU HB2 H 1 1.465 0.02 . 2 . . . . . . . . 5691 1
655 . 1 1 55 55 LEU HB3 H 1 1.464 0.02 . 2 . . . . . . . . 5691 1
656 . 1 1 55 55 LEU HG H 1 1.573 0.02 . 1 . . . . . . . . 5691 1
657 . 1 1 55 55 LEU HD21 H 1 0.813 0.02 . 1 . . . . . . . . 5691 1
658 . 1 1 55 55 LEU HD22 H 1 0.813 0.02 . 1 . . . . . . . . 5691 1
659 . 1 1 55 55 LEU HD23 H 1 0.813 0.02 . 1 . . . . . . . . 5691 1
660 . 1 1 55 55 LEU HD11 H 1 0.705 0.02 . 1 . . . . . . . . 5691 1
661 . 1 1 55 55 LEU HD12 H 1 0.705 0.02 . 1 . . . . . . . . 5691 1
662 . 1 1 55 55 LEU HD13 H 1 0.705 0.02 . 1 . . . . . . . . 5691 1
663 . 1 1 55 55 LEU C C 13 175.099 0.15 . 1 . . . . . . . . 5691 1
664 . 1 1 55 55 LEU CA C 13 52.648 0.15 . 1 . . . . . . . . 5691 1
665 . 1 1 55 55 LEU CB C 13 44.349 0.15 . 1 . . . . . . . . 5691 1
666 . 1 1 55 55 LEU CG C 13 27.137 0.15 . 1 . . . . . . . . 5691 1
667 . 1 1 55 55 LEU CD2 C 13 23.156 0.15 . 1 . . . . . . . . 5691 1
668 . 1 1 55 55 LEU CD1 C 13 26.287 0.15 . 1 . . . . . . . . 5691 1
669 . 1 1 55 55 LEU N N 15 128.434 0.15 . 1 . . . . . . . . 5691 1
670 . 1 1 56 56 ILE H H 1 8.402 0.02 . 1 . . . . . . . . 5691 1
671 . 1 1 56 56 ILE HA H 1 4.347 0.02 . 1 . . . . . . . . 5691 1
672 . 1 1 56 56 ILE HB H 1 1.86 0.02 . 1 . . . . . . . . 5691 1
673 . 1 1 56 56 ILE HG12 H 1 1.347 0.02 . 2 . . . . . . . . 5691 1
674 . 1 1 56 56 ILE HG13 H 1 1.279 0.02 . 2 . . . . . . . . 5691 1
675 . 1 1 56 56 ILE HG21 H 1 0.607 0.02 . 1 . . . . . . . . 5691 1
676 . 1 1 56 56 ILE HG22 H 1 0.607 0.02 . 1 . . . . . . . . 5691 1
677 . 1 1 56 56 ILE HG23 H 1 0.607 0.02 . 1 . . . . . . . . 5691 1
678 . 1 1 56 56 ILE HD11 H 1 0.626 0.02 . 1 . . . . . . . . 5691 1
679 . 1 1 56 56 ILE HD12 H 1 0.626 0.02 . 1 . . . . . . . . 5691 1
680 . 1 1 56 56 ILE HD13 H 1 0.626 0.02 . 1 . . . . . . . . 5691 1
681 . 1 1 56 56 ILE C C 13 176.007 0.15 . 1 . . . . . . . . 5691 1
682 . 1 1 56 56 ILE CA C 13 59.068 0.15 . 1 . . . . . . . . 5691 1
683 . 1 1 56 56 ILE CB C 13 36.368 0.15 . 1 . . . . . . . . 5691 1
684 . 1 1 56 56 ILE CG1 C 13 26.632 0.15 . 1 . . . . . . . . 5691 1
685 . 1 1 56 56 ILE CG2 C 13 17.48 0.15 . 1 . . . . . . . . 5691 1
686 . 1 1 56 56 ILE CD1 C 13 10.111 0.15 . 1 . . . . . . . . 5691 1
687 . 1 1 56 56 ILE N N 15 120.263 0.15 . 1 . . . . . . . . 5691 1
688 . 1 1 57 57 LEU H H 1 8.864 0.02 . 1 . . . . . . . . 5691 1
689 . 1 1 57 57 LEU HA H 1 4.488 0.02 . 1 . . . . . . . . 5691 1
690 . 1 1 57 57 LEU HB2 H 1 1.549 0.02 . 2 . . . . . . . . 5691 1
691 . 1 1 57 57 LEU HB3 H 1 1.447 0.02 . 2 . . . . . . . . 5691 1
692 . 1 1 57 57 LEU HG H 1 1.628 0.02 . 1 . . . . . . . . 5691 1
693 . 1 1 57 57 LEU HD21 H 1 0.729 0.02 . 1 . . . . . . . . 5691 1
694 . 1 1 57 57 LEU HD22 H 1 0.729 0.02 . 1 . . . . . . . . 5691 1
695 . 1 1 57 57 LEU HD23 H 1 0.729 0.02 . 1 . . . . . . . . 5691 1
696 . 1 1 57 57 LEU HD11 H 1 0.737 0.02 . 1 . . . . . . . . 5691 1
697 . 1 1 57 57 LEU HD12 H 1 0.737 0.02 . 1 . . . . . . . . 5691 1
698 . 1 1 57 57 LEU HD13 H 1 0.737 0.02 . 1 . . . . . . . . 5691 1
699 . 1 1 57 57 LEU C C 13 175.979 0.15 . 1 . . . . . . . . 5691 1
700 . 1 1 57 57 LEU CA C 13 53.884 0.15 . 1 . . . . . . . . 5691 1
701 . 1 1 57 57 LEU CB C 13 42.491 0.15 . 1 . . . . . . . . 5691 1
702 . 1 1 57 57 LEU CG C 13 27.046 0.15 . 1 . . . . . . . . 5691 1
703 . 1 1 57 57 LEU CD2 C 13 23.662 0.15 . 1 . . . . . . . . 5691 1
704 . 1 1 57 57 LEU CD1 C 13 26.42 0.15 . 1 . . . . . . . . 5691 1
705 . 1 1 57 57 LEU N N 15 129.019 0.15 . 1 . . . . . . . . 5691 1
706 . 1 1 58 58 ARG H H 1 8.494 0.02 . 1 . . . . . . . . 5691 1
707 . 1 1 58 58 ARG HA H 1 4.594 0.02 . 1 . . . . . . . . 5691 1
708 . 1 1 58 58 ARG HB2 H 1 1.919 0.02 . 2 . . . . . . . . 5691 1
709 . 1 1 58 58 ARG HB3 H 1 1.689 0.02 . 2 . . . . . . . . 5691 1
710 . 1 1 58 58 ARG HG2 H 1 1.615 0.02 . 2 . . . . . . . . 5691 1
711 . 1 1 58 58 ARG HG3 H 1 1.546 0.02 . 2 . . . . . . . . 5691 1
712 . 1 1 58 58 ARG HD2 H 1 3.148 0.02 . 1 . . . . . . . . 5691 1
713 . 1 1 58 58 ARG HD3 H 1 3.148 0.02 . 1 . . . . . . . . 5691 1
714 . 1 1 58 58 ARG C C 13 176.421 0.15 . 1 . . . . . . . . 5691 1
715 . 1 1 58 58 ARG CA C 13 55.408 0.15 . 1 . . . . . . . . 5691 1
716 . 1 1 58 58 ARG CB C 13 31.915 0.15 . 1 . . . . . . . . 5691 1
717 . 1 1 58 58 ARG CG C 13 27.742 0.15 . 1 . . . . . . . . 5691 1
718 . 1 1 58 58 ARG CD C 13 43.197 0.15 . 1 . . . . . . . . 5691 1
719 . 1 1 58 58 ARG N N 15 121.082 0.15 . 1 . . . . . . . . 5691 1
720 . 1 1 59 59 GLU H H 1 8.801 0.02 . 1 . . . . . . . . 5691 1
721 . 1 1 59 59 GLU HA H 1 4.444 0.02 . 1 . . . . . . . . 5691 1
722 . 1 1 59 59 GLU HB2 H 1 2.169 0.02 . 2 . . . . . . . . 5691 1
723 . 1 1 59 59 GLU HB3 H 1 2.089 0.02 . 2 . . . . . . . . 5691 1
724 . 1 1 59 59 GLU HG2 H 1 2.328 0.02 . 2 . . . . . . . . 5691 1
725 . 1 1 59 59 GLU HG3 H 1 2.329 0.02 . 2 . . . . . . . . 5691 1
726 . 1 1 59 59 GLU C C 13 176.856 0.15 . 1 . . . . . . . . 5691 1
727 . 1 1 59 59 GLU CA C 13 56.873 0.15 . 1 . . . . . . . . 5691 1
728 . 1 1 59 59 GLU CB C 13 30.301 0.15 . 1 . . . . . . . . 5691 1
729 . 1 1 59 59 GLU CG C 13 36.171 0.15 . 1 . . . . . . . . 5691 1
730 . 1 1 59 59 GLU N N 15 121.632 0.15 . 1 . . . . . . . . 5691 1
731 . 1 1 60 60 THR H H 1 8.298 0.02 . 1 . . . . . . . . 5691 1
732 . 1 1 60 60 THR HA H 1 4.3 0.02 . 1 . . . . . . . . 5691 1
733 . 1 1 60 60 THR HB H 1 4.324 0.02 . 1 . . . . . . . . 5691 1
734 . 1 1 60 60 THR HG21 H 1 1.157 0.02 . 1 . . . . . . . . 5691 1
735 . 1 1 60 60 THR HG22 H 1 1.157 0.02 . 1 . . . . . . . . 5691 1
736 . 1 1 60 60 THR HG23 H 1 1.157 0.02 . 1 . . . . . . . . 5691 1
737 . 1 1 60 60 THR C C 13 174.511 0.15 . 1 . . . . . . . . 5691 1
738 . 1 1 60 60 THR CA C 13 62.009 0.15 . 1 . . . . . . . . 5691 1
739 . 1 1 60 60 THR CB C 13 69.435 0.15 . 1 . . . . . . . . 5691 1
740 . 1 1 60 60 THR CG2 C 13 21.886 0.15 . 1 . . . . . . . . 5691 1
741 . 1 1 60 60 THR N N 15 112.442 0.15 . 1 . . . . . . . . 5691 1
742 . 1 1 61 61 GLU H H 1 8.337 0.02 . 1 . . . . . . . . 5691 1
743 . 1 1 61 61 GLU HA H 1 4.316 0.02 . 1 . . . . . . . . 5691 1
744 . 1 1 61 61 GLU HB2 H 1 2.107 0.02 . 2 . . . . . . . . 5691 1
745 . 1 1 61 61 GLU HB3 H 1 2.012 0.02 . 2 . . . . . . . . 5691 1
746 . 1 1 61 61 GLU HG2 H 1 2.295 0.02 . 1 . . . . . . . . 5691 1
747 . 1 1 61 61 GLU HG3 H 1 2.295 0.02 . 1 . . . . . . . . 5691 1
748 . 1 1 61 61 GLU C C 13 176.819 0.15 . 1 . . . . . . . . 5691 1
749 . 1 1 61 61 GLU CA C 13 56.973 0.15 . 1 . . . . . . . . 5691 1
750 . 1 1 61 61 GLU CB C 13 30.325 0.15 . 1 . . . . . . . . 5691 1
751 . 1 1 61 61 GLU CG C 13 36.351 0.15 . 1 . . . . . . . . 5691 1
752 . 1 1 61 61 GLU N N 15 121.796 0.15 . 1 . . . . . . . . 5691 1
753 . 1 1 62 62 ARG H H 1 8.393 0.02 . 1 . . . . . . . . 5691 1
754 . 1 1 62 62 ARG HA H 1 4.217 0.02 . 1 . . . . . . . . 5691 1
755 . 1 1 62 62 ARG HB2 H 1 1.841 0.02 . 2 . . . . . . . . 5691 1
756 . 1 1 62 62 ARG HB3 H 1 1.845 0.02 . 2 . . . . . . . . 5691 1
757 . 1 1 62 62 ARG HG2 H 1 1.675 0.02 . 2 . . . . . . . . 5691 1
758 . 1 1 62 62 ARG HG3 H 1 1.641 0.02 . 2 . . . . . . . . 5691 1
759 . 1 1 62 62 ARG HD2 H 1 3.208 0.02 . 2 . . . . . . . . 5691 1
760 . 1 1 62 62 ARG HD3 H 1 3.21 0.02 . 2 . . . . . . . . 5691 1
761 . 1 1 62 62 ARG C C 13 176.649 0.15 . 1 . . . . . . . . 5691 1
762 . 1 1 62 62 ARG CA C 13 57.138 0.15 . 1 . . . . . . . . 5691 1
763 . 1 1 62 62 ARG CB C 13 30.599 0.15 . 1 . . . . . . . . 5691 1
764 . 1 1 62 62 ARG CG C 13 27.221 0.15 . 1 . . . . . . . . 5691 1
765 . 1 1 62 62 ARG CD C 13 43.358 0.15 . 1 . . . . . . . . 5691 1
766 . 1 1 62 62 ARG N N 15 121.355 0.15 . 1 . . . . . . . . 5691 1
767 . 1 1 63 63 GLU H H 1 8.346 0.02 . 1 . . . . . . . . 5691 1
768 . 1 1 63 63 GLU HA H 1 4.293 0.02 . 1 . . . . . . . . 5691 1
769 . 1 1 63 63 GLU HB2 H 1 2.017 0.02 . 1 . . . . . . . . 5691 1
770 . 1 1 63 63 GLU HB3 H 1 2.017 0.02 . 1 . . . . . . . . 5691 1
771 . 1 1 63 63 GLU HG2 H 1 2.286 0.02 . 1 . . . . . . . . 5691 1
772 . 1 1 63 63 GLU HG3 H 1 2.286 0.02 . 1 . . . . . . . . 5691 1
773 . 1 1 63 63 GLU C C 13 176.432 0.15 . 1 . . . . . . . . 5691 1
774 . 1 1 63 63 GLU CA C 13 56.754 0.15 . 1 . . . . . . . . 5691 1
775 . 1 1 63 63 GLU CB C 13 30.492 0.15 . 1 . . . . . . . . 5691 1
776 . 1 1 63 63 GLU CG C 13 36.538 0.15 . 1 . . . . . . . . 5691 1
777 . 1 1 63 63 GLU N N 15 120.758 0.15 . 1 . . . . . . . . 5691 1
778 . 1 1 64 64 ALA H H 1 8.291 0.02 . 1 . . . . . . . . 5691 1
779 . 1 1 64 64 ALA HA H 1 4.279 0.02 . 1 . . . . . . . . 5691 1
780 . 1 1 64 64 ALA HB1 H 1 1.375 0.02 . 1 . . . . . . . . 5691 1
781 . 1 1 64 64 ALA HB2 H 1 1.375 0.02 . 1 . . . . . . . . 5691 1
782 . 1 1 64 64 ALA HB3 H 1 1.375 0.02 . 1 . . . . . . . . 5691 1
783 . 1 1 64 64 ALA C C 13 177.903 0.15 . 1 . . . . . . . . 5691 1
784 . 1 1 64 64 ALA CA C 13 52.875 0.15 . 1 . . . . . . . . 5691 1
785 . 1 1 64 64 ALA CB C 13 19.185 0.15 . 1 . . . . . . . . 5691 1
786 . 1 1 64 64 ALA N N 15 124.715 0.15 . 1 . . . . . . . . 5691 1
787 . 1 1 65 65 ARG H H 1 8.242 0.02 . 1 . . . . . . . . 5691 1
788 . 1 1 65 65 ARG HA H 1 4.271 0.02 . 1 . . . . . . . . 5691 1
789 . 1 1 65 65 ARG HB2 H 1 1.842 0.02 . 2 . . . . . . . . 5691 1
790 . 1 1 65 65 ARG HB3 H 1 1.713 0.02 . 2 . . . . . . . . 5691 1
791 . 1 1 65 65 ARG HG2 H 1 1.85 0.02 . 2 . . . . . . . . 5691 1
792 . 1 1 65 65 ARG HG3 H 1 1.648 0.02 . 2 . . . . . . . . 5691 1
793 . 1 1 65 65 ARG HD2 H 1 3.219 0.02 . 2 . . . . . . . . 5691 1
794 . 1 1 65 65 ARG HD3 H 1 3.211 0.02 . 2 . . . . . . . . 5691 1
795 . 1 1 65 65 ARG C C 13 176.649 0.15 . 1 . . . . . . . . 5691 1
796 . 1 1 65 65 ARG CA C 13 56.659 0.15 . 1 . . . . . . . . 5691 1
797 . 1 1 65 65 ARG CB C 13 30.936 0.15 . 1 . . . . . . . . 5691 1
798 . 1 1 65 65 ARG CG C 13 27.324 0.15 . 1 . . . . . . . . 5691 1
799 . 1 1 65 65 ARG CD C 13 43.38 0.15 . 1 . . . . . . . . 5691 1
800 . 1 1 65 65 ARG N N 15 119.883 0.15 . 1 . . . . . . . . 5691 1
801 . 1 1 66 66 GLU H H 1 8.426 0.02 . 1 . . . . . . . . 5691 1
802 . 1 1 66 66 GLU HA H 1 4.377 0.02 . 1 . . . . . . . . 5691 1
803 . 1 1 66 66 GLU HB2 H 1 2.003 0.02 . 1 . . . . . . . . 5691 1
804 . 1 1 66 66 GLU HB3 H 1 2.003 0.02 . 1 . . . . . . . . 5691 1
805 . 1 1 66 66 GLU HG2 H 1 2.226 0.02 . 1 . . . . . . . . 5691 1
806 . 1 1 66 66 GLU HG3 H 1 2.226 0.02 . 1 . . . . . . . . 5691 1
807 . 1 1 66 66 GLU C C 13 176.498 0.15 . 1 . . . . . . . . 5691 1
808 . 1 1 66 66 GLU CA C 13 56.875 0.15 . 1 . . . . . . . . 5691 1
809 . 1 1 66 66 GLU CB C 13 30.425 0.15 . 1 . . . . . . . . 5691 1
810 . 1 1 66 66 GLU CG C 13 36.33 0.15 . 1 . . . . . . . . 5691 1
811 . 1 1 66 66 GLU N N 15 121.961 0.15 . 1 . . . . . . . . 5691 1
812 . 1 1 67 67 ILE H H 1 8.332 0.02 . 1 . . . . . . . . 5691 1
813 . 1 1 67 67 ILE HA H 1 4.166 0.02 . 1 . . . . . . . . 5691 1
814 . 1 1 67 67 ILE HB H 1 1.871 0.02 . 1 . . . . . . . . 5691 1
815 . 1 1 67 67 ILE HG12 H 1 1.493 0.02 . 2 . . . . . . . . 5691 1
816 . 1 1 67 67 ILE HG13 H 1 1.156 0.02 . 2 . . . . . . . . 5691 1
817 . 1 1 67 67 ILE HG21 H 1 0.909 0.02 . 1 . . . . . . . . 5691 1
818 . 1 1 67 67 ILE HG22 H 1 0.909 0.02 . 1 . . . . . . . . 5691 1
819 . 1 1 67 67 ILE HG23 H 1 0.909 0.02 . 1 . . . . . . . . 5691 1
820 . 1 1 67 67 ILE HD11 H 1 0.815 0.02 . 1 . . . . . . . . 5691 1
821 . 1 1 67 67 ILE HD12 H 1 0.815 0.02 . 1 . . . . . . . . 5691 1
822 . 1 1 67 67 ILE HD13 H 1 0.815 0.02 . 1 . . . . . . . . 5691 1
823 . 1 1 67 67 ILE C C 13 176.304 0.15 . 1 . . . . . . . . 5691 1
824 . 1 1 67 67 ILE CA C 13 61.465 0.15 . 1 . . . . . . . . 5691 1
825 . 1 1 67 67 ILE CB C 13 38.961 0.15 . 1 . . . . . . . . 5691 1
826 . 1 1 67 67 ILE CG1 C 13 27.484 0.15 . 1 . . . . . . . . 5691 1
827 . 1 1 67 67 ILE CG2 C 13 17.747 0.15 . 1 . . . . . . . . 5691 1
828 . 1 1 67 67 ILE CD1 C 13 13.336 0.15 . 1 . . . . . . . . 5691 1
829 . 1 1 67 67 ILE N N 15 122.51 0.15 . 1 . . . . . . . . 5691 1
830 . 1 1 68 68 LYS H H 1 8.444 0.02 . 1 . . . . . . . . 5691 1
831 . 1 1 68 68 LYS HA H 1 4.35 0.02 . 1 . . . . . . . . 5691 1
832 . 1 1 68 68 LYS HB2 H 1 1.825 0.02 . 2 . . . . . . . . 5691 1
833 . 1 1 68 68 LYS HB3 H 1 1.819 0.02 . 2 . . . . . . . . 5691 1
834 . 1 1 68 68 LYS HG2 H 1 1.482 0.02 . 2 . . . . . . . . 5691 1
835 . 1 1 68 68 LYS HG3 H 1 1.434 0.02 . 2 . . . . . . . . 5691 1
836 . 1 1 68 68 LYS HD2 H 1 1.678 0.02 . 1 . . . . . . . . 5691 1
837 . 1 1 68 68 LYS HD3 H 1 1.678 0.02 . 1 . . . . . . . . 5691 1
838 . 1 1 68 68 LYS HE2 H 1 2.979 0.02 . 2 . . . . . . . . 5691 1
839 . 1 1 68 68 LYS HE3 H 1 2.981 0.02 . 2 . . . . . . . . 5691 1
840 . 1 1 68 68 LYS C C 13 176.883 0.15 . 1 . . . . . . . . 5691 1
841 . 1 1 68 68 LYS CA C 13 56.866 0.15 . 1 . . . . . . . . 5691 1
842 . 1 1 68 68 LYS CB C 13 33.068 0.15 . 1 . . . . . . . . 5691 1
843 . 1 1 68 68 LYS CG C 13 24.936 0.15 . 1 . . . . . . . . 5691 1
844 . 1 1 68 68 LYS CD C 13 29.119 0.15 . 1 . . . . . . . . 5691 1
845 . 1 1 68 68 LYS CE C 13 41.916 0.15 . 1 . . . . . . . . 5691 1
846 . 1 1 68 68 LYS N N 15 124.586 0.15 . 1 . . . . . . . . 5691 1
847 . 1 1 69 69 SER H H 1 8.317 0.02 . 1 . . . . . . . . 5691 1
848 . 1 1 69 69 SER HA H 1 4.352 0.02 . 1 . . . . . . . . 5691 1
849 . 1 1 69 69 SER HB2 H 1 3.884 0.02 . 2 . . . . . . . . 5691 1
850 . 1 1 69 69 SER HB3 H 1 3.863 0.02 . 2 . . . . . . . . 5691 1
851 . 1 1 69 69 SER C C 13 174.934 0.15 . 1 . . . . . . . . 5691 1
852 . 1 1 69 69 SER CA C 13 58.596 0.15 . 1 . . . . . . . . 5691 1
853 . 1 1 69 69 SER CB C 13 63.654 0.15 . 1 . . . . . . . . 5691 1
854 . 1 1 69 69 SER N N 15 116.751 0.15 . 1 . . . . . . . . 5691 1
855 . 1 1 70 70 ARG H H 1 8.459 0.02 . 1 . . . . . . . . 5691 1
856 . 1 1 70 70 ARG HA H 1 4.338 0.02 . 1 . . . . . . . . 5691 1
857 . 1 1 70 70 ARG HB2 H 1 1.917 0.02 . 2 . . . . . . . . 5691 1
858 . 1 1 70 70 ARG HB3 H 1 1.809 0.02 . 2 . . . . . . . . 5691 1
859 . 1 1 70 70 ARG HG2 H 1 1.721 0.02 . 2 . . . . . . . . 5691 1
860 . 1 1 70 70 ARG HG3 H 1 1.659 0.02 . 2 . . . . . . . . 5691 1
861 . 1 1 70 70 ARG HD2 H 1 3.215 0.02 . 1 . . . . . . . . 5691 1
862 . 1 1 70 70 ARG HD3 H 1 3.215 0.02 . 1 . . . . . . . . 5691 1
863 . 1 1 70 70 ARG C C 13 176.801 0.15 . 1 . . . . . . . . 5691 1
864 . 1 1 70 70 ARG CA C 13 56.783 0.15 . 1 . . . . . . . . 5691 1
865 . 1 1 70 70 ARG CB C 13 30.656 0.15 . 1 . . . . . . . . 5691 1
866 . 1 1 70 70 ARG CG C 13 27.23 0.15 . 1 . . . . . . . . 5691 1
867 . 1 1 70 70 ARG CD C 13 43.484 0.15 . 1 . . . . . . . . 5691 1
868 . 1 1 70 70 ARG N N 15 123.581 0.15 . 1 . . . . . . . . 5691 1
869 . 1 1 71 71 ARG H H 1 8.315 0.02 . 1 . . . . . . . . 5691 1
870 . 1 1 71 71 ARG HA H 1 4.264 0.02 . 1 . . . . . . . . 5691 1
871 . 1 1 71 71 ARG HB2 H 1 1.829 0.02 . 2 . . . . . . . . 5691 1
872 . 1 1 71 71 ARG HB3 H 1 1.782 0.02 . 2 . . . . . . . . 5691 1
873 . 1 1 71 71 ARG HG2 H 1 1.651 0.02 . 1 . . . . . . . . 5691 1
874 . 1 1 71 71 ARG HG3 H 1 1.651 0.02 . 1 . . . . . . . . 5691 1
875 . 1 1 71 71 ARG HD2 H 1 3.183 0.02 . 1 . . . . . . . . 5691 1
876 . 1 1 71 71 ARG HD3 H 1 3.183 0.02 . 1 . . . . . . . . 5691 1
877 . 1 1 71 71 ARG C C 13 176.372 0.15 . 1 . . . . . . . . 5691 1
878 . 1 1 71 71 ARG CA C 13 56.722 0.15 . 1 . . . . . . . . 5691 1
879 . 1 1 71 71 ARG CB C 13 30.672 0.15 . 1 . . . . . . . . 5691 1
880 . 1 1 71 71 ARG CG C 13 27.242 0.15 . 1 . . . . . . . . 5691 1
881 . 1 1 71 71 ARG CD C 13 43.324 0.15 . 1 . . . . . . . . 5691 1
882 . 1 1 71 71 ARG N N 15 121.967 0.15 . 1 . . . . . . . . 5691 1
883 . 1 1 72 72 ALA H H 1 8.272 0.02 . 1 . . . . . . . . 5691 1
884 . 1 1 72 72 ALA HA H 1 4.246 0.02 . 1 . . . . . . . . 5691 1
885 . 1 1 72 72 ALA HB1 H 1 1.407 0.02 . 1 . . . . . . . . 5691 1
886 . 1 1 72 72 ALA HB2 H 1 1.407 0.02 . 1 . . . . . . . . 5691 1
887 . 1 1 72 72 ALA HB3 H 1 1.407 0.02 . 1 . . . . . . . . 5691 1
888 . 1 1 72 72 ALA C C 13 177.951 0.15 . 1 . . . . . . . . 5691 1
889 . 1 1 72 72 ALA CA C 13 52.909 0.15 . 1 . . . . . . . . 5691 1
890 . 1 1 72 72 ALA CB C 13 19.036 0.15 . 1 . . . . . . . . 5691 1
891 . 1 1 72 72 ALA N N 15 124.828 0.15 . 1 . . . . . . . . 5691 1
892 . 1 1 73 73 ALA H H 1 8.239 0.02 . 5 . . . . . . . . 5691 1
893 . 1 1 73 73 ALA HA H 1 4.234 0.02 . 5 . . . . . . . . 5691 1
894 . 1 1 73 73 ALA HB1 H 1 1.404 0.02 . 5 . . . . . . . . 5691 1
895 . 1 1 73 73 ALA HB2 H 1 1.404 0.02 . 5 . . . . . . . . 5691 1
896 . 1 1 73 73 ALA HB3 H 1 1.404 0.02 . 5 . . . . . . . . 5691 1
897 . 1 1 73 73 ALA C C 13 177.933 0.15 . 5 . . . . . . . . 5691 1
898 . 1 1 73 73 ALA CA C 13 52.862 0.15 . 5 . . . . . . . . 5691 1
899 . 1 1 73 73 ALA CB C 13 18.995 0.15 . 5 . . . . . . . . 5691 1
900 . 1 1 73 73 ALA N N 15 123.047 0.15 . 5 . . . . . . . . 5691 1
901 . 1 1 74 74 ALA H H 1 8.152 0.02 . 5 . . . . . . . . 5691 1
902 . 1 1 74 74 ALA HA H 1 4.253 0.02 . 5 . . . . . . . . 5691 1
903 . 1 1 74 74 ALA HB1 H 1 1.4 0.02 . 5 . . . . . . . . 5691 1
904 . 1 1 74 74 ALA HB2 H 1 1.4 0.02 . 5 . . . . . . . . 5691 1
905 . 1 1 74 74 ALA HB3 H 1 1.4 0.02 . 5 . . . . . . . . 5691 1
906 . 1 1 74 74 ALA C C 13 177.978 0.15 . 5 . . . . . . . . 5691 1
907 . 1 1 74 74 ALA CA C 13 52.767 0.15 . 5 . . . . . . . . 5691 1
908 . 1 1 74 74 ALA CB C 13 18.996 0.15 . 5 . . . . . . . . 5691 1
909 . 1 1 74 74 ALA N N 15 122.406 0.15 . 5 . . . . . . . . 5691 1
910 . 1 1 75 75 LEU H H 1 8.051 0.02 . 1 . . . . . . . . 5691 1
911 . 1 1 75 75 LEU HA H 1 4.262 0.02 . 1 . . . . . . . . 5691 1
912 . 1 1 75 75 LEU HB2 H 1 1.62 0.02 . 2 . . . . . . . . 5691 1
913 . 1 1 75 75 LEU HB3 H 1 1.52 0.02 . 2 . . . . . . . . 5691 1
914 . 1 1 75 75 LEU HG H 1 1.614 0.02 . 1 . . . . . . . . 5691 1
915 . 1 1 75 75 LEU HD21 H 1 0.839 0.02 . 1 . . . . . . . . 5691 1
916 . 1 1 75 75 LEU HD22 H 1 0.839 0.02 . 1 . . . . . . . . 5691 1
917 . 1 1 75 75 LEU HD23 H 1 0.839 0.02 . 1 . . . . . . . . 5691 1
918 . 1 1 75 75 LEU HD11 H 1 0.897 0.02 . 1 . . . . . . . . 5691 1
919 . 1 1 75 75 LEU HD12 H 1 0.897 0.02 . 1 . . . . . . . . 5691 1
920 . 1 1 75 75 LEU HD13 H 1 0.897 0.02 . 1 . . . . . . . . 5691 1
921 . 1 1 75 75 LEU C C 13 177.473 0.15 . 1 . . . . . . . . 5691 1
922 . 1 1 75 75 LEU CA C 13 55.32 0.15 . 1 . . . . . . . . 5691 1
923 . 1 1 75 75 LEU CB C 13 42.333 0.15 . 1 . . . . . . . . 5691 1
924 . 1 1 75 75 LEU CG C 13 27.061 0.15 . 1 . . . . . . . . 5691 1
925 . 1 1 75 75 LEU CD2 C 13 23.401 0.15 . 1 . . . . . . . . 5691 1
926 . 1 1 75 75 LEU CD1 C 13 24.996 0.15 . 1 . . . . . . . . 5691 1
927 . 1 1 75 75 LEU N N 15 120.458 0.15 . 1 . . . . . . . . 5691 1
928 . 1 1 76 76 GLU H H 1 8.171 0.02 . 1 . . . . . . . . 5691 1
929 . 1 1 76 76 GLU HA H 1 4.184 0.02 . 1 . . . . . . . . 5691 1
930 . 1 1 76 76 GLU HB2 H 1 1.887 0.02 . 2 . . . . . . . . 5691 1
931 . 1 1 76 76 GLU HB3 H 1 1.899 0.02 . 2 . . . . . . . . 5691 1
932 . 1 1 76 76 GLU HG2 H 1 2.208 0.02 . 2 . . . . . . . . 5691 1
933 . 1 1 76 76 GLU HG3 H 1 2.144 0.02 . 2 . . . . . . . . 5691 1
934 . 1 1 76 76 GLU C C 13 176.224 0.15 . 1 . . . . . . . . 5691 1
935 . 1 1 76 76 GLU CA C 13 56.588 0.15 . 1 . . . . . . . . 5691 1
936 . 1 1 76 76 GLU CB C 13 30.251 0.15 . 1 . . . . . . . . 5691 1
937 . 1 1 76 76 GLU CG C 13 36.088 0.15 . 1 . . . . . . . . 5691 1
938 . 1 1 76 76 GLU N N 15 120.91 0.15 . 1 . . . . . . . . 5691 1
939 . 1 1 77 77 HIS H H 1 8.287 0.05 . 1 . . . . . . . . 5691 1
940 . 1 1 77 77 HIS HA H 1 4.596 0.05 . 1 . . . . . . . . 5691 1
941 . 1 1 77 77 HIS HB2 H 1 3.129 0.05 . 1 . . . . . . . . 5691 1
942 . 1 1 77 77 HIS HB3 H 1 3.129 0.05 . 1 . . . . . . . . 5691 1
943 . 1 1 77 77 HIS C C 13 173.835 0.15 . 1 . . . . . . . . 5691 1
944 . 1 1 77 77 HIS CA C 13 55.914 0.15 . 1 . . . . . . . . 5691 1
945 . 1 1 77 77 HIS CB C 13 30.132 0.15 . 1 . . . . . . . . 5691 1
946 . 1 1 77 77 HIS N N 15 119.667 0.15 . 1 . . . . . . . . 5691 1
947 . 1 1 78 78 HIS H H 1 8.172 0.05 . 1 . . . . . . . . 5691 1
948 . 1 1 78 78 HIS HA H 1 4.425 0.05 . 1 . . . . . . . . 5691 1
949 . 1 1 78 78 HIS C C 13 179.033 0.15 . 1 . . . . . . . . 5691 1
950 . 1 1 78 78 HIS CA C 13 57.24 0.15 . 1 . . . . . . . . 5691 1
951 . 1 1 78 78 HIS CB C 13 30.154 0.15 . 1 . . . . . . . . 5691 1
952 . 1 1 78 78 HIS N N 15 125.409 0.15 . 1 . . . . . . . . 5691 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 901 5691 1
1 892 5691 1
2 902 5691 1
2 893 5691 1
3 905 5691 1
3 904 5691 1
3 903 5691 1
3 896 5691 1
3 895 5691 1
3 894 5691 1
4 906 5691 1
4 897 5691 1
5 907 5691 1
5 898 5691 1
6 908 5691 1
6 899 5691 1
7 909 5691 1
7 900 5691 1
stop_
save_
########################
# Coupling constants #
########################
save_JR19_JNH_1
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode JR19_JNH_1
_Coupling_constant_list.Entry_ID 5691
_Coupling_constant_list.ID 1
_Coupling_constant_list.Sample_condition_list_ID 1
_Coupling_constant_list.Sample_condition_list_label $sample_conditions_1
_Coupling_constant_list.Spectrometer_frequency_1H 750
_Coupling_constant_list.Details .
_Coupling_constant_list.Text_data_format .
_Coupling_constant_list.Text_data .
loop_
_Coupling_constant_experiment.Experiment_ID
_Coupling_constant_experiment.Experiment_name
_Coupling_constant_experiment.Sample_ID
_Coupling_constant_experiment.Sample_label
_Coupling_constant_experiment.Sample_state
_Coupling_constant_experiment.Entry_ID
_Coupling_constant_experiment.Coupling_constant_list_ID
. . 1 $sample_1 . 5691 1
stop_
loop_
_Coupling_constant.ID
_Coupling_constant.Code
_Coupling_constant.Assembly_atom_ID_1
_Coupling_constant.Entity_assembly_ID_1
_Coupling_constant.Entity_ID_1
_Coupling_constant.Comp_index_ID_1
_Coupling_constant.Seq_ID_1
_Coupling_constant.Comp_ID_1
_Coupling_constant.Atom_ID_1
_Coupling_constant.Atom_type_1
_Coupling_constant.Atom_isotope_number_1
_Coupling_constant.Ambiguity_code_1
_Coupling_constant.Assembly_atom_ID_2
_Coupling_constant.Entity_assembly_ID_2
_Coupling_constant.Entity_ID_2
_Coupling_constant.Comp_index_ID_2
_Coupling_constant.Seq_ID_2
_Coupling_constant.Comp_ID_2
_Coupling_constant.Atom_ID_2
_Coupling_constant.Atom_type_2
_Coupling_constant.Atom_isotope_number_2
_Coupling_constant.Ambiguity_code_2
_Coupling_constant.Val
_Coupling_constant.Val_min
_Coupling_constant.Val_max
_Coupling_constant.Val_err
_Coupling_constant.Resonance_ID_1
_Coupling_constant.Resonance_ID_2
_Coupling_constant.Auth_entity_assembly_ID_1
_Coupling_constant.Auth_seq_ID_1
_Coupling_constant.Auth_comp_ID_1
_Coupling_constant.Auth_atom_ID_1
_Coupling_constant.Auth_entity_assembly_ID_2
_Coupling_constant.Auth_seq_ID_2
_Coupling_constant.Auth_comp_ID_2
_Coupling_constant.Auth_atom_ID_2
_Coupling_constant.Details
_Coupling_constant.Entry_ID
_Coupling_constant.Coupling_constant_list_ID
1 3JHNHA . 1 1 4 4 ASP H H 1 . . 1 1 4 4 ASP HA H 1 . 6.4121 . . 1.5 . . . . . . . . . . . 5691 1
2 3JHNHA . 1 1 5 5 GLU H H 1 . . 1 1 5 5 GLU HA H 1 . 6.3676 . . 1.5 . . . . . . . . . . . 5691 1
3 3JHNHA . 1 1 7 7 TYR H H 1 . . 1 1 7 7 TYR HA H 1 . 7.6814 . . 1.5 . . . . . . . . . . . 5691 1
4 3JHNHA . 1 1 9 9 ALA H H 1 . . 1 1 9 9 ALA HA H 1 . 7.9562 . . 1.5 . . . . . . . . . . . 5691 1
5 3JHNHA . 1 1 11 11 VAL H H 1 . . 1 1 11 11 VAL HA H 1 . 4.433 . . 1.5 . . . . . . . . . . . 5691 1
6 3JHNHA . 1 1 12 12 ILE H H 1 . . 1 1 12 12 ILE HA H 1 . 9.3657 . . 1.5 . . . . . . . . . . . 5691 1
7 3JHNHA . 1 1 13 13 GLU H H 1 . . 1 1 13 13 GLU HA H 1 . 6.2092 . . 1.5 . . . . . . . . . . . 5691 1
8 3JHNHA . 1 1 15 15 ILE H H 1 . . 1 1 15 15 ILE HA H 1 . 7.4048 . . 1.5 . . . . . . . . . . . 5691 1
9 3JHNHA . 1 1 18 18 THR H H 1 . . 1 1 18 18 THR HA H 1 . 7.3606 . . 1.5 . . . . . . . . . . . 5691 1
10 3JHNHA . 1 1 20 20 THR H H 1 . . 1 1 20 20 THR HA H 1 . 6.104 . . 1.5 . . . . . . . . . . . 5691 1
11 3JHNHA . 1 1 21 21 THR H H 1 . . 1 1 21 21 THR HA H 1 . 7.7158 . . 1.5 . . . . . . . . . . . 5691 1
12 3JHNHA . 1 1 23 23 ASP H H 1 . . 1 1 23 23 ASP HA H 1 . 6.9962 . . 1.5 . . . . . . . . . . . 5691 1
13 3JHNHA . 1 1 24 24 VAL H H 1 . . 1 1 24 24 VAL HA H 1 . 7.6109 . . 1.5 . . . . . . . . . . . 5691 1
14 3JHNHA . 1 1 25 25 THR H H 1 . . 1 1 25 25 THR HA H 1 . 8.4091 . . 1.5 . . . . . . . . . . . 5691 1
15 3JHNHA . 1 1 27 27 VAL H H 1 . . 1 1 27 27 VAL HA H 1 . 8.6001 . . 1.5 . . . . . . . . . . . 5691 1
16 3JHNHA . 1 1 28 28 LYS H H 1 . . 1 1 28 28 LYS HA H 1 . 8.4782 . . 1.5 . . . . . . . . . . . 5691 1
17 3JHNHA . 1 1 29 29 VAL H H 1 . . 1 1 29 29 VAL HA H 1 . 8.6249 . . 1.5 . . . . . . . . . . . 5691 1
18 3JHNHA . 1 1 30 30 ARG H H 1 . . 1 1 30 30 ARG HA H 1 . 8.5142 . . 1.5 . . . . . . . . . . . 5691 1
19 3JHNHA . 1 1 31 31 ILE H H 1 . . 1 1 31 31 ILE HA H 1 . 4.0022 . . 1.5 . . . . . . . . . . . 5691 1
20 3JHNHA . 1 1 32 32 LEU H H 1 . . 1 1 32 32 LEU HA H 1 . 6.9964 . . 1.5 . . . . . . . . . . . 5691 1
21 3JHNHA . 1 1 33 33 GLU H H 1 . . 1 1 33 33 GLU HA H 1 . 7.1061 . . 1.5 . . . . . . . . . . . 5691 1
22 3JHNHA . 1 1 36 36 ASP H H 1 . . 1 1 36 36 ASP HA H 1 . 7.3292 . . 1.5 . . . . . . . . . . . 5691 1
23 3JHNHA . 1 1 37 37 LYS H H 1 . . 1 1 37 37 LYS HA H 1 . 1.3022 . . 1.5 . . . . . . . . . . . 5691 1
24 3JHNHA . 1 1 40 40 VAL H H 1 . . 1 1 40 40 VAL HA H 1 . 7.9633 . . 1.5 . . . . . . . . . . . 5691 1
25 3JHNHA . 1 1 43 43 ARG H H 1 . . 1 1 43 43 ARG HA H 1 . 6.8454 . . 1.5 . . . . . . . . . . . 5691 1
26 3JHNHA . 1 1 44 44 ASN H H 1 . . 1 1 44 44 ASN HA H 1 . 7.4117 . . 1.5 . . . . . . . . . . . 5691 1
27 3JHNHA . 1 1 45 45 VAL H H 1 . . 1 1 45 45 VAL HA H 1 . 8.0191 . . 1.5 . . . . . . . . . . . 5691 1
28 3JHNHA . 1 1 46 46 ARG H H 1 . . 1 1 46 46 ARG HA H 1 . 8.2328 . . 1.5 . . . . . . . . . . . 5691 1
29 3JHNHA . 1 1 50 50 ARG H H 1 . . 1 1 50 50 ARG HA H 1 . 8.1337 . . 1.5 . . . . . . . . . . . 5691 1
30 3JHNHA . 1 1 53 53 ASP H H 1 . . 1 1 53 53 ASP HA H 1 . 4.0085 . . 1.5 . . . . . . . . . . . 5691 1
31 3JHNHA . 1 1 54 54 ILE H H 1 . . 1 1 54 54 ILE HA H 1 . 7.3989 . . 1.5 . . . . . . . . . . . 5691 1
32 3JHNHA . 1 1 55 55 LEU H H 1 . . 1 1 55 55 LEU HA H 1 . 8.4409 . . 1.5 . . . . . . . . . . . 5691 1
33 3JHNHA . 1 1 56 56 ILE H H 1 . . 1 1 56 56 ILE HA H 1 . 7.5537 . . 1.5 . . . . . . . . . . . 5691 1
34 3JHNHA . 1 1 57 57 LEU H H 1 . . 1 1 57 57 LEU HA H 1 . 7.1476 . . 1.5 . . . . . . . . . . . 5691 1
35 3JHNHA . 1 1 62 62 ARG H H 1 . . 1 1 62 62 ARG HA H 1 . 5.1081 . . 1.5 . . . . . . . . . . . 5691 1
36 3JHNHA . 1 1 65 65 ARG H H 1 . . 1 1 65 65 ARG HA H 1 . 5.5522 . . 1.5 . . . . . . . . . . . 5691 1
37 3JHNHA . 1 1 66 66 GLU H H 1 . . 1 1 66 66 GLU HA H 1 . 4.9678 . . 1.5 . . . . . . . . . . . 5691 1
38 3JHNHA . 1 1 68 68 LYS H H 1 . . 1 1 68 68 LYS HA H 1 . 3.8576 . . 1.5 . . . . . . . . . . . 5691 1
39 3JHNHA . 1 1 69 69 SER H H 1 . . 1 1 69 69 SER HA H 1 . 5.2768 . . 1.5 . . . . . . . . . . . 5691 1
40 3JHNHA . 1 1 70 70 ARG H H 1 . . 1 1 70 70 ARG HA H 1 . 6.7776 . . 1.5 . . . . . . . . . . . 5691 1
41 3JHNHA . 1 1 73 73 ALA H H 1 . . 1 1 73 73 ALA HA H 1 . 4.8617 . . 1.5 . . . . . . . . . . . 5691 1
42 3JHNHA . 1 1 74 74 ALA H H 1 . . 1 1 74 74 ALA HA H 1 . 5.1716 . . 1.5 . . . . . . . . . . . 5691 1
43 3JHNHA . 1 1 75 75 LEU H H 1 . . 1 1 75 75 LEU HA H 1 . 6.4819 . . 1.5 . . . . . . . . . . . 5691 1
44 3JHNHA . 1 1 77 77 HIS H H 1 . . 1 1 77 77 HIS HA H 1 . 5.5934 . . 1.5 . . . . . . . . . . . 5691 1
45 3JHNHA . 1 1 78 78 HIS H H 1 . . 1 1 78 78 HIS HA H 1 . 7.3894 . . 1.5 . . . . . . . . . . . 5691 1
stop_
save_