data_AVS_bmrb_pdb_report_5392
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5392
_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
5392 1 1 1 1 49 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970
5392 1 1 1 1 49 LYS . . . . . . "HE3 > HB3" 0.9974
5392 1 1 1 1 49 LYS . . . . . . "HE3 > HD2" 0.9989
5392 1 1 1 1 49 LYS . . . . . . "HE3 > HD3" 0.9989
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
5392 1 1 1 1 49 LYS C 178.65 . 176.46 2.05 2.8539e-01
5392 1 1 1 1 49 LYS CA 59.58 . 56.84 2.25 2.2331e-01
5392 1 1 1 1 49 LYS CB 32.21 . 32.83 1.88 7.4156e-01
5392 1 1 1 1 49 LYS CG 25.45 . 24.91 1.31 6.8018e-01
5392 1 1 1 1 49 LYS CD 28.67 . 28.78 1.39 9.3692e-01
5392 1 1 1 1 49 LYS CE 41.80 . 41.78 0.98 9.8372e-01
5392 1 1 1 1 49 LYS H 7.86 . 8.22 0.64 5.7378e-01
5392 1 1 1 1 49 LYS HA 4.04 . 4.28 0.45 5.9380e-01
5392 1 1 1 1 49 LYS HB2 1.37 . 1.79 0.25 9.2957e-02
5392 1 1 1 1 49 LYS HB3 1.58 . 1.78 0.26 4.4176e-01
5392 1 1 1 1 49 LYS HG2 0.65 . 1.38 0.27 6.8571e-03
5392 1 1 1 1 49 LYS HG3 0.81 . 1.37 0.29 5.3479e-02
5392 1 1 1 1 49 LYS HD2 0.99 . 1.61 0.25 1.3138e-02
5392 1 1 1 1 49 LYS HD3 1.04 . 1.61 0.25 2.2608e-02
5392 1 1 1 1 49 LYS HE2 1.86 S 2.93 0.2 8.7954e-08
5392 1 1 1 1 49 LYS HE3 0.95 M 2.93 0.2 4.1628e-23
5392 1 1 1 1 49 LYS N 118.64 . 121.16 4.11 5.3978e-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
5392 1 1 1 1 49 LYS LYS 0.66
5392 1 1 1 1 49 LYS ARG 0.3
5392 1 1 1 1 49 LYS MET 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5392
_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
5392 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
5392 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5392 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5392
_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_