data_AVS_bmrb_pdb_report_5899


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        5899 
    _AVS_report.ID              1 
    _AVS_report.Software_ID     1 
    _AVS_report.Software_label $AVS 

    loop_
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 
        _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 

        5899 1 1 1 1  31 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        5899 1 1 1 1 101 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        5899 1 1 1 1 102 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        5899 1 1 1 1 106 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
    stop_


    loop_
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 
        _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 

        5899 1 1 1 1  31 PHE CA   56.282 .  58.25 2.73 4.7098e-01 
        5899 1 1 1 1  31 PHE CB   44.470 .  39.95 2.04 2.6713e-02 
        5899 1 1 1 1  31 PHE CD1 134.393 M 131.38 1.38 2.9011e-02 
        5899 1 1 1 1  31 PHE H     8.866 .   8.42 0.74 5.4671e-01 
        5899 1 1 1 1  31 PHE HA    4.835 .   4.62 0.58 7.1087e-01 
        5899 1 1 1 1  31 PHE HB2   2.580 .   2.99 0.37 2.6782e-01 
        5899 1 1 1 1  31 PHE HB3   3.187 .   2.97 0.38 5.6796e-01 
        5899 1 1 1 1  31 PHE HD1   7.147 .   6.91 0.82 7.7256e-01 
        5899 1 1 1 1  31 PHE N   120.055 . 120.69 4.18 8.7926e-01 
        5899 1 1 1 1 101 HIS CA   53.929 .  56.37 2.4  3.0911e-01 
        5899 1 1 1 1 101 HIS CB   34.029 .  29.95 2.15 5.7801e-02 
        5899 1 1 1 1 101 HIS CD2 120.805 . 119.84 3.3  7.6996e-01 
        5899 1 1 1 1 101 HIS CE1 140.612 M 136.05 3.58 2.0256e-01 
        5899 1 1 1 1 101 HIS H     8.123 .   8.25 0.74 8.6374e-01 
        5899 1 1 1 1 101 HIS HA    5.698 .   4.62 0.51 3.4539e-02 
        5899 1 1 1 1 101 HIS HB2   2.748 .   3.12 0.43 3.8698e-01 
        5899 1 1 1 1 101 HIS HD2   6.498 .   7.08 0.5  2.4442e-01 
        5899 1 1 1 1 101 HIS HE1   7.576 .   8.08 0.57 3.7658e-01 
        5899 1 1 1 1 101 HIS N   120.492 . 119.44 4.52 8.1596e-01 
        5899 1 1 1 1 102 PHE CA   55.703 .  58.25 2.73 3.5084e-01 
        5899 1 1 1 1 102 PHE CB   42.109 .  39.95 2.04 2.8990e-01 
        5899 1 1 1 1 102 PHE CD1 133.614 . 131.38 1.38 1.0548e-01 
        5899 1 1 1 1 102 PHE CE1 133.430 M 130.48 1.29 2.2206e-02 
        5899 1 1 1 1 102 PHE H     8.943 .   8.42 0.74 4.7972e-01 
        5899 1 1 1 1 102 PHE HA    4.713 .   4.62 0.58 8.7261e-01 
        5899 1 1 1 1 102 PHE HB2   2.999 .   2.99 0.37 9.8059e-01 
        5899 1 1 1 1 102 PHE HB3   2.600 .   2.97 0.38 3.3021e-01 
        5899 1 1 1 1 102 PHE HD1   7.044 .   6.91 0.82 8.7019e-01 
        5899 1 1 1 1 102 PHE HE1   7.052 .   6.95 0.82 9.0101e-01 
        5899 1 1 1 1 102 PHE N   120.843 . 120.69 4.18 9.7080e-01 
        5899 1 1 1 1 106 PHE CA   54.079 .  58.25 2.73 1.2655e-01 
        5899 1 1 1 1 106 PHE CB   40.192 .  39.95 2.04 9.0557e-01 
        5899 1 1 1 1 106 PHE CD1 135.172 M 131.38 1.38 5.9992e-03 
        5899 1 1 1 1 106 PHE CE1 133.607 M 130.48 1.29 1.5349e-02 
        5899 1 1 1 1 106 PHE H     7.551 .   8.42 0.74 2.4027e-01 
        5899 1 1 1 1 106 PHE HA    5.056 .   4.62 0.58 4.5222e-01 
        5899 1 1 1 1 106 PHE HB2   3.050 .   2.99 0.37 8.7118e-01 
        5899 1 1 1 1 106 PHE HB3   3.154 .   2.97 0.38 6.2824e-01 
        5899 1 1 1 1 106 PHE HD1   6.970 .   6.91 0.82 9.4167e-01 
        5899 1 1 1 1 106 PHE HE1   7.161 .   6.95 0.82 7.9693e-01 
        5899 1 1 1 1 106 PHE N   119.091 . 120.69 4.18 7.0206e-01 
    stop_


    loop_
        _AVS_analysis.Entry_ID 
        _AVS_analysis.AVS_report_ID 
        _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 

        5899 1 1 1 1  31 PHE GLY 0.87 
        5899 1 1 1 1  31 PHE TYR 0.1  
        5899 1 1 1 1  31 PHE PHE 0.02 
        5899 1 1 1 1 101 HIS HIS 0.99 
        5899 1 1 1 1 102 PHE TYR 0.88 
        5899 1 1 1 1 102 PHE PHE 0.07 
        5899 1 1 1 1 102 PHE GLY 0.04 
        5899 1 1 1 1 106 PHE TYR 0.98 
        5899 1 1 1 1 106 PHE PHE 0.01 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      5899 
    _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.Entry_ID 
        _Vendor.Software_ID 
        _Vendor.Name 
        _Vendor.Address 
        _Vendor.Electronic_address 

        5899 1 "Hunter Moseley"  
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
 hunter@cabm.rutgers.edu 
    stop_


    loop_
        _Task.Entry_ID 
        _Task.Software_ID 
        _Task.Task 

        5899 1 "validate protein chemical shift assignments"  
    stop_


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

        5899 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       5899 
    _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_