data_AVS_bmrb_pdb_report_6919
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6919
_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
6919 1 1 1 1 67 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . .
6919 1 1 1 1 96 TRP Anomalous Suspicious 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
6919 1 1 1 1 67 TRP C 176.456 . 176.1 1.89 8.5059e-01
6919 1 1 1 1 67 TRP CA 60.687 . 57.71 2.65 2.6127e-01
6919 1 1 1 1 67 TRP CB 29.019 . 30.16 2.19 6.0236e-01
6919 1 1 1 1 67 TRP CD1 127.143 . 126.16 1.76 5.7649e-01
6919 1 1 1 1 67 TRP CE3 124.290 . 120.38 1.5 9.1428e-03
6919 1 1 1 1 67 TRP CZ2 114.170 . 114.19 1.09 9.8536e-01
6919 1 1 1 1 67 TRP CZ3 113.320 M 121.57 1.76 2.7656e-06
6919 1 1 1 1 67 TRP CH2 123.840 . 123.75 1.34 9.4645e-01
6919 1 1 1 1 67 TRP H 8.542 . 8.35 0.84 8.1920e-01
6919 1 1 1 1 67 TRP HA 4.250 . 4.74 0.55 3.7298e-01
6919 1 1 1 1 67 TRP HB2 3.211 . 3.22 0.36 9.8006e-01
6919 1 1 1 1 67 TRP HB3 3.481 . 3.18 0.36 4.0309e-01
6919 1 1 1 1 67 TRP HD1 7.385 . 7.16 0.34 5.0812e-01
6919 1 1 1 1 67 TRP HE1 9.859 . 10.13 0.53 6.0913e-01
6919 1 1 1 1 67 TRP HE3 7.170 . 7.17 1.03 1.0000e+00
6919 1 1 1 1 67 TRP HZ2 7.330 . 7.14 0.89 8.3095e-01
6919 1 1 1 1 67 TRP HZ3 7.390 . 6.68 1.02 4.8638e-01
6919 1 1 1 1 67 TRP HH2 6.910 . 6.82 0.94 9.2372e-01
6919 1 1 1 1 67 TRP N 119.418 . 121.87 4.58 5.9239e-01
6919 1 1 1 1 67 TRP NE1 128.795 . 129.48 2.56 7.8902e-01
6919 1 1 1 1 96 TRP C 176.798 . 176.1 1.89 7.1189e-01
6919 1 1 1 1 96 TRP CA 55.013 . 57.71 2.65 3.0880e-01
6919 1 1 1 1 96 TRP CB 34.284 . 30.16 2.19 5.9686e-02
6919 1 1 1 1 96 TRP CD1 126.410 . 126.16 1.76 8.8704e-01
6919 1 1 1 1 96 TRP CE3 124.100 . 120.38 1.5 1.3138e-02
6919 1 1 1 1 96 TRP CZ2 114.120 . 114.19 1.09 9.4880e-01
6919 1 1 1 1 96 TRP CZ3 131.450 M 121.57 1.76 1.9812e-08
6919 1 1 1 1 96 TRP CH2 131.540 M 123.75 1.34 6.1205e-09
6919 1 1 1 1 96 TRP H 8.657 . 8.35 0.84 7.1476e-01
6919 1 1 1 1 96 TRP HA 6.008 . 4.74 0.55 2.1141e-02
6919 1 1 1 1 96 TRP HB2 3.001 . 3.22 0.36 5.4297e-01
6919 1 1 1 1 96 TRP HB3 3.001 . 3.18 0.36 6.1903e-01
6919 1 1 1 1 96 TRP HD1 7.310 . 7.16 0.34 6.5909e-01
6919 1 1 1 1 96 TRP HE1 9.640 . 10.13 0.53 3.5521e-01
6919 1 1 1 1 96 TRP HE3 7.210 . 7.17 1.03 9.6902e-01
6919 1 1 1 1 96 TRP HZ2 7.390 . 7.14 0.89 7.7879e-01
6919 1 1 1 1 96 TRP HZ3 7.410 . 6.68 1.02 4.7419e-01
6919 1 1 1 1 96 TRP HH2 7.180 . 6.82 0.94 7.0174e-01
6919 1 1 1 1 96 TRP N 119.578 . 121.87 4.58 6.1677e-01
6919 1 1 1 1 96 TRP NE1 128.251 . 129.48 2.56 6.3117e-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
6919 1 1 1 1 67 TRP CYS 0.98
6919 1 1 1 1 67 TRP HIS 0.01
6919 1 1 1 1 96 TRP CYS 0.85
6919 1 1 1 1 96 TRP HIS 0.11
6919 1 1 1 1 96 TRP TYR 0.02
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6919
_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
6919 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
6919 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6919 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6919
_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_