data_AVS_bmrb_pdb_report_4011


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        4011 
    _AVS_report.ID              1 
    _AVS_report.Software_ID     1 
    _AVS_report.Software_label $AVS 

    loop_
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 
        _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 

        4011 1 1 1 1 70 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE2 > HB2"  0.9970 
        4011 1 1 1 1 70 LYS .         .              .          .         .              .          "HE2 > HB3"  0.9957 
        4011 1 1 1 1 70 LYS .         .              .          .         .              .          "HE2 > HG2"  0.9988 
        4011 1 1 1 1 70 LYS .         .              .          .         .              .          "HE2 > HG3"  0.9987 
        4011 1 1 1 1 70 LYS .         .              .          .         .              .          "HE2 > HD2"  0.9981 
    stop_


    loop_
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 
        _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 

        4011 1 1 1 1 70 LYS H     9.13 .   8.22 0.64 1.5506e-01 
        4011 1 1 1 1 70 LYS HA    4.22 .   4.28 0.45 8.9393e-01 
        4011 1 1 1 1 70 LYS HB2   1.94 .   1.79 0.25 5.4851e-01 
        4011 1 1 1 1 70 LYS HB3   2.69 S   1.78 0.26 4.6526e-04 
        4011 1 1 1 1 70 LYS HG2   2.47 S   1.38 0.27 5.4131e-05 
        4011 1 1 1 1 70 LYS HG3   2.19 .   1.37 0.29 4.6900e-03 
        4011 1 1 1 1 70 LYS HD2   0.89 .   1.61 0.25 3.9768e-03 
        4011 1 1 1 1 70 LYS HE2   0.67 M   2.93 0.2  1.3122e-29 
        4011 1 1 1 1 70 LYS N   118.1  . 121.16 4.11 4.5656e-01 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      4011 
    _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.Entry_ID 
        _Vendor.Software_ID 
        _Vendor.Name 
        _Vendor.Address 
        _Vendor.Electronic_address 

        4011 1 "Hunter Moseley"  
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
 hunter@cabm.rutgers.edu 
    stop_


    loop_
        _Task.Entry_ID 
        _Task.Software_ID 
        _Task.Task 

        4011 1 "validate protein chemical shift assignments"  
    stop_


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

        4011 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       4011 
    _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_