data_AVS_bmrb_pdb_report_16709


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        16709 
    _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 1 2KT  UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 2 DBU  UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 3 PRO  Anomalous   Suspicious Suspicious Consistent Anomalous Indeterminable "CB > CG"  0.9931 16709 1 
        1 1 1 5 DBU  UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 6 DBU  UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 7 DAL  UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 8 DHA  UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 3 DBU1 UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 7 DBU1 UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 9 DAL1 UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 5 ABA2 UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 6 DBU2 UNSUPPORTED .          .          .          .         .               .          .     16709 1 
        1 1 1 9 ABA2 UNSUPPORTED .          .          .          .         .               .          .     16709 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 3 PRO CA  61.703 . 63.3  1.64 3.3017e-01 16709 1 
        1 1 1 3 PRO CB  24.549 A 31.81 1.54 2.4179e-06 16709 1 
        1 1 1 3 PRO CG  29.446 . 27.14 1.18 5.0673e-02 16709 1 
        1 1 1 3 PRO CD  49.638 . 50.28 1.04 5.3703e-01 16709 1 
        1 1 1 3 PRO HA   4.426 .  4.41 0.36 9.6455e-01 16709 1 
        1 1 1 3 PRO HB2  1.963 .  2.05 0.39 8.2348e-01 16709 1 
        1 1 1 3 PRO HB3  1.963 .  2.05 0.39 8.2348e-01 16709 1 
        1 1 1 3 PRO HG2  2.379 .  1.93 0.36 2.1232e-01 16709 1 
        1 1 1 3 PRO HG3  1.963 .  1.92 0.37 9.0748e-01 16709 1 
        1 1 1 3 PRO HD2  3.638 .  3.64 0.36 9.9557e-01 16709 1 
        1 1 1 3 PRO HD3  3.566 .  3.63 0.4  8.7288e-01 16709 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 3 PRO CYS 0.98 16709 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      16709 
    _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 16709 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  16709 1 
    stop_


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

        2 $AVS_citation  16709 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       16709 
    _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_