data_AVS_bmrb_pdb_report_11308


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        11308 
    _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 83 TRP Anomalous   Consistent Consistent Anomalous Consistent Consistent . . 11308 1 
        1 1 2  1 ZN  UNSUPPORTED .          .          .         .          .          . . 11308 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 83 TRP C   174.440 . 176.1  1.89 3.7978e-01 11308 1 
        1 1 1 83 TRP CA   57.209 .  57.71 2.65 8.5005e-01 11308 1 
        1 1 1 83 TRP CB   26.421 .  30.16 2.19 8.7765e-02 11308 1 
        1 1 1 83 TRP CD1 127.530 . 126.16 1.76 4.3633e-01 11308 1 
        1 1 1 83 TRP CE3 117.670 . 120.38 1.5  7.0814e-02 11308 1 
        1 1 1 83 TRP CZ2 114.612 . 114.19 1.09 6.9864e-01 11308 1 
        1 1 1 83 TRP CZ3 121.642 . 121.57 1.76 9.6737e-01 11308 1 
        1 1 1 83 TRP CH2 123.711 . 123.75 1.34 9.7678e-01 11308 1 
        1 1 1 83 TRP H     5.568 A   8.35 0.84 9.2663e-04 11308 1 
        1 1 1 83 TRP HA    4.448 .   4.74 0.55 5.9548e-01 11308 1 
        1 1 1 83 TRP HB2   3.303 .   3.22 0.36 8.1766e-01 11308 1 
        1 1 1 83 TRP HB3   2.109 .   3.18 0.36 2.9299e-03 11308 1 
        1 1 1 83 TRP HD1   6.913 .   7.16 0.34 4.6755e-01 11308 1 
        1 1 1 83 TRP HE1   9.944 .  10.13 0.53 7.2563e-01 11308 1 
        1 1 1 83 TRP HE3   6.569 .   7.17 1.03 5.5956e-01 11308 1 
        1 1 1 83 TRP HZ2   6.850 .   7.14 0.89 7.4454e-01 11308 1 
        1 1 1 83 TRP HZ3   6.640 .   6.68 1.02 9.6872e-01 11308 1 
        1 1 1 83 TRP HH2   5.955 .   6.82 0.94 3.5746e-01 11308 1 
        1 1 1 83 TRP N   111.808 . 121.87 4.58 2.8025e-02 11308 1 
        1 1 1 83 TRP NE1 132.765 . 129.48 2.56 1.9942e-01 11308 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 83 TRP TRP 0.56 11308 1 
        1 1 1 83 TRP CYS 0.41 11308 1 
        1 1 1 83 TRP HIS 0.01 11308 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      11308 
    _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 11308 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  11308 1 
    stop_


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

        2 $AVS_citation  11308 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       11308 
    _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_