data_AVS_bmrb_pdb_report_17946


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        17946 
    _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 96 ILE Anomalous   Consistent Consistent Anomalous Consistent Consistent . . 17946 1 
        1 1 2  1 NAP UNSUPPORTED .          .          .         .          .          . . 17946 1 
        1 1 3  1 FOL UNSUPPORTED .          .          .         .          .          . . 17946 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 96 ILE C    174.19 . 175.82 1.95 4.0321e-01 17946 1 
        1 1 1 96 ILE CA    60.62 .  61.59 2.78 7.2715e-01 17946 1 
        1 1 1 96 ILE CB    38.90 .  38.58 2.09 8.7831e-01 17946 1 
        1 1 1 96 ILE CG2   17.92 .  17.36 1.6  7.2634e-01 17946 1 
        1 1 1 96 ILE CD1   16.77 .  13.41 1.91 7.8550e-02 17946 1 
        1 1 1 96 ILE H      9.21 .   8.26 0.71 1.8089e-01 17946 1 
        1 1 1 96 ILE HA     5.77 .   4.2  0.56 5.0540e-03 17946 1 
        1 1 1 96 ILE HB     2.84 A   1.8  0.31 7.9411e-04 17946 1 
        1 1 1 96 ILE HG21   1.06 .   0.8  0.29 3.6996e-01 17946 1 
        1 1 1 96 ILE HG22   1.06 .   0.8  0.29 3.6996e-01 17946 1 
        1 1 1 96 ILE HG23   1.06 .   0.8  0.29 3.6996e-01 17946 1 
        1 1 1 96 ILE HD11   1.20 .   0.7  0.3  9.5581e-02 17946 1 
        1 1 1 96 ILE HD12   1.20 .   0.7  0.3  9.5581e-02 17946 1 
        1 1 1 96 ILE HD13   1.20 .   0.7  0.3  9.5581e-02 17946 1 
        1 1 1 96 ILE N    120.66 . 121.6  4.72 8.4214e-01 17946 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 96 ILE CYS 0.5  17946 1 
        1 1 1 96 ILE ILE 0.49 17946 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      17946 
    _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 17946 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  17946 1 
    stop_


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

        2 $AVS_citation  17946 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       17946 
    _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_