data_AVS_bmrb_pdb_report_10008
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 10008
_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
10008 1 1 1 1 27 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930
10008 1 1 1 1 27 TRP . . . . . . "HE1 > HZ3" 0.9924
10008 1 1 1 1 71 CYS Anomalous Consistent Consistent Anomalous Consistent 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
10008 1 1 1 1 27 TRP C 173.227 . 176.1 1.89 1.2848e-01
10008 1 1 1 1 27 TRP CA 56.394 . 57.71 2.65 6.1947e-01
10008 1 1 1 1 27 TRP CB 30.651 . 30.16 2.19 8.2260e-01
10008 1 1 1 1 27 TRP CD1 124.539 . 126.16 1.76 3.5704e-01
10008 1 1 1 1 27 TRP CE3 119.732 . 120.38 1.5 6.6574e-01
10008 1 1 1 1 27 TRP CZ2 114.158 . 114.19 1.09 9.7658e-01
10008 1 1 1 1 27 TRP CZ3 121.846 . 121.57 1.76 8.7539e-01
10008 1 1 1 1 27 TRP CH2 123.447 . 123.75 1.34 8.2111e-01
10008 1 1 1 1 27 TRP H 7.817 . 8.35 0.84 5.2574e-01
10008 1 1 1 1 27 TRP HA 5.232 . 4.74 0.55 3.7103e-01
10008 1 1 1 1 27 TRP HB2 3.340 . 3.22 0.36 7.3888e-01
10008 1 1 1 1 27 TRP HB3 3.135 . 3.18 0.36 9.0052e-01
10008 1 1 1 1 27 TRP HD1 6.404 . 7.16 0.34 2.6180e-02
10008 1 1 1 1 27 TRP HE1 6.046 M 10.13 0.53 1.3017e-14
10008 1 1 1 1 27 TRP HE3 6.726 . 7.17 1.03 6.6642e-01
10008 1 1 1 1 27 TRP HZ2 7.127 . 7.14 0.89 9.8835e-01
10008 1 1 1 1 27 TRP HZ3 6.532 . 6.68 1.02 8.8463e-01
10008 1 1 1 1 27 TRP HH2 6.395 . 6.82 0.94 6.5118e-01
10008 1 1 1 1 27 TRP N 118.528 . 121.87 4.58 4.6558e-01
10008 1 1 1 1 27 TRP NE1 124.792 . 129.48 2.56 6.7063e-02
10008 1 1 1 1 71 CYS C 171.609 . 174.78 1.99 1.1106e-01
10008 1 1 1 1 71 CYS CA 56.238 . 57.43 3.41 7.2667e-01
10008 1 1 1 1 71 CYS CB 30.382 . 34.15 6.77 5.7782e-01
10008 1 1 1 1 71 CYS H 8.513 . 8.42 0.66 8.8794e-01
10008 1 1 1 1 71 CYS HA 4.487 . 4.73 0.57 6.6988e-01
10008 1 1 1 1 71 CYS HB2 2.788 . 2.95 0.43 7.0636e-01
10008 1 1 1 1 71 CYS HB3 1.852 . 2.98 0.45 1.2188e-02
10008 1 1 1 1 71 CYS HG 0.817 M 1.66 0.48 7.9046e-02
10008 1 1 1 1 71 CYS N 110.990 . 119.95 4.79 6.1406e-02
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
10008 1 1 1 1 27 TRP TRP 0.53
10008 1 1 1 1 27 TRP CYS 0.45
10008 1 1 1 1 71 CYS HIS 0.15
10008 1 1 1 1 71 CYS ARG 0.14
10008 1 1 1 1 71 CYS TRP 0.13
10008 1 1 1 1 71 CYS GLU 0.13
10008 1 1 1 1 71 CYS CYS 0.12
10008 1 1 1 1 71 CYS GLN 0.12
10008 1 1 1 1 71 CYS MET 0.08
10008 1 1 1 1 71 CYS LYS 0.07
10008 1 1 1 1 71 CYS ILE 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 10008
_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
10008 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
10008 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
10008 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 10008
_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_