data_AVS_bmrb_pdb_report_4893


save_AVS_chem_shift_analysis
    _AVS_report.Sf_category     AVS_report 
    _AVS_report.Sf_framecode    AVS_chem_shift_analysis 
    _AVS_report.Entry_ID        4893 
    _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 

        4893 1 1 1 1  4 TRP Anomalous Consistent Consistent Consistent Anomalous  Consistent . . 
        4893 1 1 1 1 16 TRP Anomalous Consistent Consistent Consistent Anomalous  Consistent . . 
        4893 1 1 1 1 95 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous  . . 
    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 

        4893 1 1 1 1  4 TRP C   177.06 . 176.1  1.89 6.1150e-01 
        4893 1 1 1 1  4 TRP CA   57.48 .  57.71 2.65 9.3084e-01 
        4893 1 1 1 1  4 TRP CB   31.49 .  30.16 2.19 5.4365e-01 
        4893 1 1 1 1  4 TRP CD1 129.83 M 126.16 1.76 3.7049e-02 
        4893 1 1 1 1  4 TRP CE3 124.66 . 120.38 1.5  4.3263e-03 
        4893 1 1 1 1  4 TRP CZ2 114.27 . 114.19 1.09 9.4149e-01 
        4893 1 1 1 1  4 TRP CZ3 120.23 . 121.57 1.76 4.4644e-01 
        4893 1 1 1 1  4 TRP CH2 122.74 . 123.75 1.34 4.5101e-01 
        4893 1 1 1 1  4 TRP H     8.95 .   8.35 0.84 4.7505e-01 
        4893 1 1 1 1  4 TRP HA    5.53 .   4.74 0.55 1.5090e-01 
        4893 1 1 1 1  4 TRP HB2   3.22 .   3.22 0.36 1.0000e+00 
        4893 1 1 1 1  4 TRP HB3   3.53 .   3.18 0.36 3.3094e-01 
        4893 1 1 1 1  4 TRP HD1   7.31 .   7.16 0.34 6.5909e-01 
        4893 1 1 1 1  4 TRP HE1  10.35 .  10.13 0.53 6.7807e-01 
        4893 1 1 1 1  4 TRP HE3   8.12 .   7.17 1.03 3.5636e-01 
        4893 1 1 1 1  4 TRP HZ2   7.46 .   7.14 0.89 7.1918e-01 
        4893 1 1 1 1  4 TRP HZ3   6.76 .   6.68 1.02 9.3749e-01 
        4893 1 1 1 1  4 TRP HH2   7.12 .   6.82 0.94 7.4961e-01 
        4893 1 1 1 1  4 TRP N   124.57 . 121.87 4.58 5.5551e-01 
        4893 1 1 1 1  4 TRP NE1 128.22 . 129.48 2.56 6.2259e-01 
        4893 1 1 1 1 16 TRP C   176.40 . 176.1  1.89 8.7388e-01 
        4893 1 1 1 1 16 TRP CA   55.34 .  57.71 2.65 3.7114e-01 
        4893 1 1 1 1 16 TRP CB   29.86 .  30.16 2.19 8.9104e-01 
        4893 1 1 1 1 16 TRP CD1 131.28 M 126.16 1.76 3.6248e-03 
        4893 1 1 1 1 16 TRP CE3 120.64 . 120.38 1.5  8.6239e-01 
        4893 1 1 1 1 16 TRP CZ2 114.27 . 114.19 1.09 9.4149e-01 
        4893 1 1 1 1 16 TRP CZ3 120.74 . 121.57 1.76 6.3722e-01 
        4893 1 1 1 1 16 TRP CH2 125.74 . 123.75 1.34 1.3752e-01 
        4893 1 1 1 1 16 TRP H     8.14 .   8.35 0.84 8.0259e-01 
        4893 1 1 1 1 16 TRP HA    4.08 .   4.74 0.55 2.3014e-01 
        4893 1 1 1 1 16 TRP HB2   2.24 .   3.22 0.36 6.4845e-03 
        4893 1 1 1 1 16 TRP HB3   2.76 .   3.18 0.36 2.4334e-01 
        4893 1 1 1 1 16 TRP HD1   7.16 .   7.16 0.34 1.0000e+00 
        4893 1 1 1 1 16 TRP HE1   9.97 .  10.13 0.53 7.6274e-01 
        4893 1 1 1 1 16 TRP HE3   7.40 .   7.17 1.03 8.2330e-01 
        4893 1 1 1 1 16 TRP HZ2   7.43 .   7.14 0.89 7.4454e-01 
        4893 1 1 1 1 16 TRP HZ3   6.94 .   6.68 1.02 7.9880e-01 
        4893 1 1 1 1 16 TRP HH2   7.16 .   6.82 0.94 7.1757e-01 
        4893 1 1 1 1 16 TRP N   129.18 . 121.87 4.58 1.1047e-01 
        4893 1 1 1 1 16 TRP NE1 126.37 . 129.48 2.56 2.2443e-01 
        4893 1 1 1 1 95 GLU C   174.48 . 176.93 2.11 2.4559e-01 
        4893 1 1 1 1 95 GLU CA   57.12 .  57.42 2.19 8.9104e-01 
        4893 1 1 1 1 95 GLU CB   27.43 .  30.07 1.84 1.5135e-01 
        4893 1 1 1 1 95 GLU CG   37.54 .  36.01 1.51 3.1094e-01 
        4893 1 1 1 1 95 GLU H     8.47 .   8.34 0.61 8.3124e-01 
        4893 1 1 1 1 95 GLU HA    3.84 .   4.26 0.43 3.2870e-01 
        4893 1 1 1 1 95 GLU HB2   2.02 .   2.04 0.22 9.2757e-01 
        4893 1 1 1 1 95 GLU HB3   2.22 .   2.04 0.23 4.3386e-01 
        4893 1 1 1 1 95 GLU HG2   1.81 .   2.31 0.21 1.7268e-02 
        4893 1 1 1 1 95 GLU HG3   1.81 .   2.31 0.21 1.7268e-02 
        4893 1 1 1 1 95 GLU N   105.12 M 120.68 3.68 2.3550e-05 
    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 

        4893 1 1 1 1  4 TRP CYS 0.62 
        4893 1 1 1 1  4 TRP TRP 0.29 
        4893 1 1 1 1  4 TRP HIS 0.07 
        4893 1 1 1 1 16 TRP CYS 0.52 
        4893 1 1 1 1 16 TRP HIS 0.42 
        4893 1 1 1 1 16 TRP TRP 0.05 
        4893 1 1 1 1 95 GLU CYS 0.48 
        4893 1 1 1 1 95 GLU ILE 0.23 
        4893 1 1 1 1 95 GLU GLU 0.2  
        4893 1 1 1 1 95 GLU LYS 0.03 
        4893 1 1 1 1 95 GLU LEU 0.03 
    stop_

save_


save_AVS
    _Software.Sf_category   software 
    _Software.Sf_framecode  AVS 
    _Software.Entry_ID      4893 
    _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 

        4893 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 

        4893 1 "validate protein chemical shift assignments"  
    stop_


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

        4893 1 2 $AVS_citation  
    stop_

save_


save_AVS_citation
    _Citation.Sf_category    citation 
    _Citation.Sf_framecode   AVS_citation 
    _Citation.Entry_ID       4893 
    _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_