data_AVS_bmrb_pdb_report_5091


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        5091 
    _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 39 HIS Anomalous   Indeterminable Consistent Anomalous Indeterminable Indeterminable  .          .     5091 1 
        1 1 1 41 GLY Anomalous   Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HA2"  0.9980 5091 1 
        1 1 1 41 GLY .           .              .          .         .              .              "H > HA3"  0.9991 5091 1 
        1 1 1 63 HIS Anomalous   Indeterminable Consistent Anomalous Indeterminable Indeterminable  .          .     5091 1 
        1 1 2  1 HEM UNSUPPORTED .              .          .         .              .               .          .     5091 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 39 HIS H   6.070 . 8.24 0.68 1.4169e-03 5091 1 
        1 1 1 39 HIS HA  2.480 S 4.61 0.43 7.2895e-07 5091 1 
        1 1 1 39 HIS HB2 0.880 S 3.1  0.36 6.9745e-10 5091 1 
        1 1 1 39 HIS HB3 0.460 S 3.04 0.38 1.1254e-11 5091 1 
        1 1 1 39 HIS HD1 9.470 . 8.68 2.62 7.6301e-01 5091 1 
        1 1 1 39 HIS HD2 1.470 A 7    0.43 7.5123e-38 5091 1 
        1 1 1 39 HIS HE1 1.240 A 7.95 0.48 2.0892e-44 5091 1 
        1 1 1 41 GLY H   1.100 A 8.33 0.65 9.6872e-29 5091 1 
        1 1 1 41 GLY HA2 3.960 . 3.97 0.37 9.7844e-01 5091 1 
        1 1 1 41 GLY HA3 3.390 . 3.9  0.37 1.6809e-01 5091 1 
        1 1 1 63 HIS H   6.810 . 8.24 0.68 3.5471e-02 5091 1 
        1 1 1 63 HIS HA  2.810 S 4.61 0.43 2.8386e-05 5091 1 
        1 1 1 63 HIS HB2 1.150 S 3.1  0.36 6.0720e-08 5091 1 
        1 1 1 63 HIS HB3 0.720 S 3.04 0.38 1.0263e-09 5091 1 
        1 1 1 63 HIS HD2 0.720 A 7    0.43 2.6232e-48 5091 1 
        1 1 1 63 HIS HE1 1.000 A 7.95 0.48 1.6407e-47 5091 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      5091 
    _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 5091 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  5091 1 
    stop_


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

        2 $AVS_citation  5091 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       5091 
    _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_