data_AVS_bmrb_pdb_report_16364


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        16364 
    _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  59 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16364 1 
        1 1 1 127 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16364 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  59 HIS CA   56.8  .  56.52  2.31 9.0352e-01 16364 1 
        1 1 1  59 HIS CB   30.9  .  30.24  2.07 7.4985e-01 16364 1 
        1 1 1  59 HIS CE1 139.2  . 137.71  2.12 4.8216e-01 16364 1 
        1 1 1  59 HIS H     9.04 .   8.24  0.68 2.3941e-01 16364 1 
        1 1 1  59 HIS HA    4.28 .   4.61  0.43 4.4282e-01 16364 1 
        1 1 1  59 HIS HB2   3.09 .   3.1   0.36 9.7784e-01 16364 1 
        1 1 1  59 HIS HB3   2.86 .   3.04  0.38 6.3572e-01 16364 1 
        1 1 1  59 HIS HD2   6.89 .   7     0.43 7.9809e-01 16364 1 
        1 1 1  59 HIS HE1   7.72 .   7.95  0.48 6.3182e-01 16364 1 
        1 1 1  59 HIS N   124.3  . 119.69  4    2.4912e-01 16364 1 
        1 1 1  59 HIS ND1 250.5  A 195.02 18.51 2.7238e-03 16364 1 
        1 1 1  59 HIS NE2 165    . 182.41 14.4  2.2665e-01 16364 1 
        1 1 1 127 HIS C   174.8  . 175.25  1.97 8.1931e-01 16364 1 
        1 1 1 127 HIS CA   55.9  .  56.52  2.31 7.8839e-01 16364 1 
        1 1 1 127 HIS CB   30.7  .  30.24  2.07 8.2414e-01 16364 1 
        1 1 1 127 HIS CD2 119.7  . 120.49  3.42 8.1732e-01 16364 1 
        1 1 1 127 HIS CE1 137.8  . 137.71  2.12 9.6614e-01 16364 1 
        1 1 1 127 HIS H     8.31 .   8.24  0.68 9.1801e-01 16364 1 
        1 1 1 127 HIS HA    4.63 .   4.61  0.43 9.6290e-01 16364 1 
        1 1 1 127 HIS HB2   3.10 .   3.1   0.36 1.0000e+00 16364 1 
        1 1 1 127 HIS HB3   3.10 .   3.04  0.38 8.7454e-01 16364 1 
        1 1 1 127 HIS HD2   7.09 .   7     0.43 8.3421e-01 16364 1 
        1 1 1 127 HIS HE1   8.01 .   7.95  0.48 9.0052e-01 16364 1 
        1 1 1 127 HIS N   119.3  . 119.69  4    9.2233e-01 16364 1 
        1 1 1 127 HIS ND1 256    A 195.02 18.51 9.8620e-04 16364 1 
        1 1 1 127 HIS NE2 177.4  . 182.41 14.4  7.2790e-01 16364 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  59 HIS HIS 0.99 16364 1 
        1 1 1 127 HIS HIS 0.99 16364 1 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      16364 
    _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 16364 1 
    stop_


    loop_
        _Task.Task 
        _Task.Entry_ID 
        _Task.Software_ID 

        "validate protein chemical shift assignments"  16364 1 
    stop_


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

        2 $AVS_citation  16364 1 
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       16364 
    _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_