data_AVS_bmrb_pdb_report_11472


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        11472 
    _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 LYS Anomalous   Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2"  0.9970 11472 1 
        1 1 1 93 LYS .           .          .          .         .          .          "HE3 > HB3"  0.9974 11472 1 
        1 1 1 93 LYS .           .          .          .         .          .          "HE3 > HD3"  0.9989 11472 1 
        1 1 1 94 ARG Anomalous   Consistent Consistent Anomalous Consistent Consistent  .            .     11472 1 
        1 1 2  1 ATP UNSUPPORTED .          .          .         .          .           .            .     11472 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 LYS C   171.682 . 176.64 2    1.3175e-02 11472 1 
        1 1 1 93 LYS CA   55.445 .  56.95 2.2  4.9392e-01 11472 1 
        1 1 1 93 LYS CB   35.828 .  32.79 1.78 8.7870e-02 11472 1 
        1 1 1 93 LYS CG   24.302 .  24.89 1.13 6.0282e-01 11472 1 
        1 1 1 93 LYS CD   29.220 .  28.96 1.08 8.0976e-01 11472 1 
        1 1 1 93 LYS CE   40.856 .  41.89 0.82 2.0732e-01 11472 1 
        1 1 1 93 LYS H     9.224 .   8.19 0.6  8.4828e-02 11472 1 
        1 1 1 93 LYS HA    4.535 .   4.27 0.44 5.4699e-01 11472 1 
        1 1 1 93 LYS HB2   1.225 .   1.78 0.25 2.6419e-02 11472 1 
        1 1 1 93 LYS HB3   1.164 .   1.74 0.27 3.2897e-02 11472 1 
        1 1 1 93 LYS HG2   0.245 S   1.37 0.26 1.5121e-05 11472 1 
        1 1 1 93 LYS HG3   0.513 .   1.35 0.28 2.7963e-03 11472 1 
        1 1 1 93 LYS HD2   0.076 S   1.61 0.22 3.1085e-12 11472 1 
        1 1 1 93 LYS HD3   0.635 S   1.6  0.22 1.1526e-05 11472 1 
        1 1 1 93 LYS HE2   1.284 S   2.92 0.19 7.2726e-18 11472 1 
        1 1 1 93 LYS HE3   0.567 A   2.91 0.2  1.0679e-31 11472 1 
        1 1 1 93 LYS N   118.523 . 121.05 3.77 5.0267e-01 11472 1 
        1 1 1 94 ARG C   175.362 . 176.41 2.03 6.0568e-01 11472 1 
        1 1 1 94 ARG CA   53.642 .  56.77 2.31 1.7570e-01 11472 1 
        1 1 1 94 ARG CB   30.388 .  30.7  1.83 8.6462e-01 11472 1 
        1 1 1 94 ARG CG   27.693 .  27.21 1.2  6.8732e-01 11472 1 
        1 1 1 94 ARG CD   42.464 .  43.16 0.88 4.2900e-01 11472 1 
        1 1 1 94 ARG H     7.966 .   8.24 0.61 6.5330e-01 11472 1 
        1 1 1 94 ARG HA    4.383 .   4.3  0.46 8.5681e-01 11472 1 
        1 1 1 94 ARG HB2   0.425 S   1.79 0.27 4.2914e-07 11472 1 
        1 1 1 94 ARG HB3  -1.064 A   1.76 0.28 6.3899e-24 11472 1 
        1 1 1 94 ARG HG2  -0.319 S   1.57 0.27 2.6282e-12 11472 1 
        1 1 1 94 ARG HG3   0.358 S   1.54 0.29 4.5844e-05 11472 1 
        1 1 1 94 ARG HD2   1.644 S   3.12 0.24 7.7483e-10 11472 1 
        1 1 1 94 ARG HD3   1.737 S   3.1  0.26 1.5858e-07 11472 1 
        1 1 1 94 ARG N   124.609 . 120.8  3.68 3.0064e-01 11472 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 LYS LYS 0.95 11472 1 
        1 1 1 93 LYS ARG 0.02 11472 1 
        1 1 1 93 LYS ALA 0.01 11472 1 
        1 1 1 94 ARG ARG 0.71 11472 1 
        1 1 1 94 ARG LYS 0.23 11472 1 
        1 1 1 94 ARG GLY 0.03 11472 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      11472 
    _Software.ID            1 
    _Software.Name         "AutoPeak - validate_assignments" 
    _Software.Version       2011-12-10 
    _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 11472 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  11472 1 
    stop_


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

        2 $AVS_citation  11472 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       11472 
    _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_