data_AVS_bmrb_pdb_report_7070


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        7070 
    _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 

        7070 1 1 1 1 25 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 
        7070 1 1 1 1 88 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 

        7070 1 1 1 1 25 PHE C   177.353 . 175.49 2.13 3.8177e-01 
        7070 1 1 1 1 25 PHE CA   60.588 .  58.25 2.73 3.9177e-01 
        7070 1 1 1 1 25 PHE CB   40.928 .  39.95 2.04 6.3165e-01 
        7070 1 1 1 1 25 PHE CD1 134.381 M 131.38 1.38 2.9657e-02 
        7070 1 1 1 1 25 PHE CE1 131.850 . 130.48 1.29 2.8823e-01 
        7070 1 1 1 1 25 PHE H     7.939 .   8.42 0.74 5.1569e-01 
        7070 1 1 1 1 25 PHE HA    4.516 .   4.62 0.58 8.5769e-01 
        7070 1 1 1 1 25 PHE HB2   2.710 .   2.99 0.37 4.4920e-01 
        7070 1 1 1 1 25 PHE HB3   3.547 .   2.97 0.38 1.2891e-01 
        7070 1 1 1 1 25 PHE HD1   7.849 .   6.91 0.82 2.5216e-01 
        7070 1 1 1 1 25 PHE HD2   7.849 .   6.89 0.86 2.6480e-01 
        7070 1 1 1 1 25 PHE HE1   7.272 .   6.95 0.82 6.9455e-01 
        7070 1 1 1 1 25 PHE HE2   7.272 .   6.94 0.86 6.9946e-01 
        7070 1 1 1 1 25 PHE N   111.305 . 120.69 4.18 2.4754e-02 
        7070 1 1 1 1 88 PHE C   172.312 . 175.49 2.13 1.3569e-01 
        7070 1 1 1 1 88 PHE CA   52.222 .  58.25 2.73 2.7240e-02 
        7070 1 1 1 1 88 PHE CB   37.288 .  39.95 2.04 1.9193e-01 
        7070 1 1 1 1 88 PHE CD1 134.024 M 131.38 1.38 5.5373e-02 
        7070 1 1 1 1 88 PHE CE1 134.499 M 130.48 1.29 1.8363e-03 
        7070 1 1 1 1 88 PHE H     6.030 .   8.42 0.74 1.2391e-03 
        7070 1 1 1 1 88 PHE HA    4.508 .   4.62 0.58 8.4688e-01 
        7070 1 1 1 1 88 PHE HB2   2.393 .   2.99 0.37 1.0663e-01 
        7070 1 1 1 1 88 PHE HB3   2.502 .   2.97 0.38 2.1811e-01 
        7070 1 1 1 1 88 PHE HD1   6.716 .   6.91 0.82 8.1298e-01 
        7070 1 1 1 1 88 PHE HD2   6.716 .   6.89 0.86 8.3966e-01 
        7070 1 1 1 1 88 PHE HE1   6.986 .   6.95 0.82 9.6498e-01 
        7070 1 1 1 1 88 PHE HE2   6.986 .   6.94 0.86 9.5734e-01 
        7070 1 1 1 1 88 PHE N   108.544 . 120.69 4.18 3.6638e-03 
    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 

        7070 1 1 1 1 25 PHE TYR 0.5  
        7070 1 1 1 1 25 PHE CYS 0.35 
        7070 1 1 1 1 25 PHE PHE 0.13 
        7070 1 1 1 1 88 PHE CYS 0.74 
        7070 1 1 1 1 88 PHE TYR 0.24 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      7070 
    _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 

        7070 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 

        7070 1 "validate protein chemical shift assignments"  
    stop_


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

        7070 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       7070 
    _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_