data_AVS_bmrb_pdb_report_17344
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 17344
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 48 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 17344 1
1 1 2 9 M3L UNSUPPORTED . . . . . . . 17344 1
1 1 3 1 ZN UNSUPPORTED . . . . . . . 17344 1
stop_
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 48 TRP C 172.040 . 176.1 1.89 3.1702e-02 17344 1
1 1 1 48 TRP CA 60.693 . 57.71 2.65 2.6031e-01 17344 1
1 1 1 48 TRP CB 30.867 . 30.16 2.19 7.4682e-01 17344 1
1 1 1 48 TRP CE3 122.047 . 120.38 1.5 2.6642e-01 17344 1
1 1 1 48 TRP CZ2 119.230 A 114.19 1.09 3.7668e-06 17344 1
1 1 1 48 TRP CZ3 119.230 . 121.57 1.76 1.8367e-01 17344 1
1 1 1 48 TRP CH2 122.202 . 123.75 1.34 2.4800e-01 17344 1
1 1 1 48 TRP H 9.133 . 8.35 0.84 3.5126e-01 17344 1
1 1 1 48 TRP HA 4.531 . 4.74 0.55 7.0395e-01 17344 1
1 1 1 48 TRP HB2 3.308 . 3.22 0.36 8.0689e-01 17344 1
1 1 1 48 TRP HB3 2.845 . 3.18 0.36 3.5208e-01 17344 1
1 1 1 48 TRP HD1 7.337 . 7.16 0.34 6.0265e-01 17344 1
1 1 1 48 TRP HE1 9.929 . 10.13 0.53 7.0451e-01 17344 1
1 1 1 48 TRP HE3 7.400 . 7.17 1.03 8.2330e-01 17344 1
1 1 1 48 TRP HZ2 7.106 . 7.14 0.89 9.6953e-01 17344 1
1 1 1 48 TRP HZ3 6.637 . 6.68 1.02 9.6637e-01 17344 1
1 1 1 48 TRP HH2 6.518 . 6.82 0.94 7.4800e-01 17344 1
1 1 1 48 TRP N 125.147 . 121.87 4.58 4.7430e-01 17344 1
1 1 1 48 TRP NE1 130.131 . 129.48 2.56 7.9927e-01 17344 1
stop_
loop_
_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
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
1 1 1 48 TRP CYS 0.99 17344 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 17344
_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.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu 17344 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 17344 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 17344 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 17344
_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_