data_AVS_bmrb_pdb_report_15246


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        15246 
    _AVS_report.ID              1 
    _AVS_report.Software_ID     1 
    _AVS_report.Software_label $AVS 

    loop_
        _AVS_analysis.Assembly_ID 
        _AVS_analysis.Entity_assembly_ID 
        _AVS_analysis.Entity_ID 
        _AVS_analysis.Comp_index_ID 
        _AVS_analysis.Comp_ID 
        _AVS_analysis.Comp_overall_assignment_score 
        _AVS_analysis.Comp_typing_score 
        _AVS_analysis.Comp_SRO_score 
        _AVS_analysis.Comp_1H_shifts_analysis_status 
        _AVS_analysis.Comp_13C_shifts_analysis_status 
        _AVS_analysis.Comp_15N_shifts_analysis_status 
        _AVS_analysis.SRO_rule_break 
        _AVS_analysis.SRO_rule_break_probability 
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 

        1 1 1 93 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15246 1 
    stop_


    loop_
        _AVS_analysis.Assembly_ID 
        _AVS_analysis.Entity_assembly_ID 
        _AVS_analysis.Entity_ID 
        _AVS_analysis.Comp_index_ID 
        _AVS_analysis.Comp_ID 
        _AVS_analysis.Atom_ID 
        _AVS_analysis.Observed_chem_shift 
        _AVS_analysis.Observed_chem_shift_typing 
        _AVS_analysis.Stat_chem_shift_expected 
        _AVS_analysis.Stat_chem_shift_std 
        _AVS_analysis.Stat_chem_shift_chi_sqr 
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 

        1 1 1 93 GLN C   178.420 . 176.39 1.96 3.0034e-01 15246 1 
        1 1 1 93 GLN CA   58.852 .  56.62 2.19 3.0812e-01 15246 1 
        1 1 1 93 GLN CB   27.658 .  29.1  1.97 4.6418e-01 15246 1 
        1 1 1 93 GLN CG   34.522 .  33.72 1.1  4.6595e-01 15246 1 
        1 1 1 93 GLN H     8.309 .   8.22 0.62 8.8586e-01 15246 1 
        1 1 1 93 GLN HA    2.874 .   4.28 0.44 1.3961e-03 15246 1 
        1 1 1 93 GLN HB2   1.720 .   2.05 0.28 2.3857e-01 15246 1 
        1 1 1 93 GLN HB3   0.766 S   2.04 0.29 1.1174e-05 15246 1 
        1 1 1 93 GLN HG2   1.858 .   2.32 0.29 1.1114e-01 15246 1 
        1 1 1 93 GLN HG3  -0.214 A   2.32 0.29 2.3742e-18 15246 1 
        1 1 1 93 GLN N   120.665 . 119.92 4.01 8.5261e-01 15246 1 
    stop_


    loop_
        _AVS_analysis.Assembly_ID 
        _AVS_analysis.Entity_assembly_ID 
        _AVS_analysis.Entity_ID 
        _AVS_analysis.Comp_index_ID 
        _AVS_analysis.Comp_ID 
        _AVS_analysis.PRTL_comp_type 
        _AVS_analysis.PRTL_probability_score 
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 

        1 1 1 93 GLN CYS 0.33 15246 1 
        1 1 1 93 GLN GLN 0.2  15246 1 
        1 1 1 93 GLN LYS 0.19 15246 1 
        1 1 1 93 GLN GLU 0.13 15246 1 
        1 1 1 93 GLN ILE 0.07 15246 1 
        1 1 1 93 GLN ARG 0.05 15246 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      15246 
    _Software.ID            1 
    _Software.Name         "AutoPeak - validate_assignments" 
    _Software.Version       1.4 
    _Software.Details      
;
Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous"
;


    loop_
        _Vendor.Name 
        _Vendor.Address 
        _Vendor.Electronic_address 
        _Vendor.Entry_ID 
        _Vendor.Software_ID 

        "Hunter Moseley"  
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
 hunter@cabm.rutgers.edu 15246 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  15246 1 
    stop_


    loop_
        _Software_citation.Citation_ID 
        _Software_citation.Citation_label 
        _Software_citation.Entry_ID 
        _Software_citation.Software_ID 

        2 $AVS_citation  15246 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       15246 
    _Citation.ID             2 
    _Citation.Class          citation 
    _Citation.PubMed_ID      14872126 
    _Citation.Full_citation 
;
Moseley HN, Sahota G, Montelione GT., Assignment validation software suite 
for the evaluation and presentation of protein resonance assignment data.
J Biomol NMR. 28, 341-55 (2004)
;

    _Citation.Status         published 
    _Citation.Type           journal 
save_