data_AVS_bmrb_pdb_report_5242
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5242
_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
5242 1 1 1 1 44 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . .
5242 1 1 1 1 65 HIS Anomalous Consistent Consistent Anomalous Consistent Indeterminable . .
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
5242 1 1 1 1 44 LEU C 176.21 . 176.97 2.09 7.1613e-01
5242 1 1 1 1 44 LEU CA 54.765 . 55.65 2.21 6.8882e-01
5242 1 1 1 1 44 LEU CB 42.507 . 42.37 1.86 9.4128e-01
5242 1 1 1 1 44 LEU CG 15.569 M 26.77 1.25 3.2233e-19
5242 1 1 1 1 44 LEU CD1 25.617 . 24.73 1.71 6.0396e-01
5242 1 1 1 1 44 LEU CD2 23.461 . 24.1 1.78 7.1960e-01
5242 1 1 1 1 44 LEU H 7.883 . 8.22 0.65 6.0414e-01
5242 1 1 1 1 44 LEU HA 4.249 . 4.32 0.47 8.7993e-01
5242 1 1 1 1 44 LEU HB2 0.747 . 1.63 0.34 9.4026e-03
5242 1 1 1 1 44 LEU HB3 1.412 . 1.57 0.36 6.6074e-01
5242 1 1 1 1 44 LEU HG 0.800 . 1.54 0.33 2.4934e-02
5242 1 1 1 1 44 LEU HD1 0.504 . 0.77 0.27 3.2453e-01
5242 1 1 1 1 44 LEU HD2 0.555 . 0.76 0.28 4.6408e-01
5242 1 1 1 1 44 LEU N 123.426 . 121.98 4.07 7.2238e-01
5242 1 1 1 1 65 HIS C 177.90 . 175.19 2.14 2.0539e-01
5242 1 1 1 1 65 HIS CA 59.294 . 56.37 2.4 2.2310e-01
5242 1 1 1 1 65 HIS HA 4.376 . 4.62 0.51 6.3234e-01
5242 1 1 1 1 65 HIS HB2 3.105 . 3.12 0.43 9.7217e-01
5242 1 1 1 1 65 HIS HD1 5.941 M 10.14 3.5 2.3025e-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
5242 1 1 1 1 44 LEU ALA 0.73
5242 1 1 1 1 44 LEU GLY 0.23
5242 1 1 1 1 44 LEU ARG 0.02
5242 1 1 1 1 65 HIS SER 0.13
5242 1 1 1 1 65 HIS PHE 0.13
5242 1 1 1 1 65 HIS TYR 0.11
5242 1 1 1 1 65 HIS TRP 0.1
5242 1 1 1 1 65 HIS ILE 0.07
5242 1 1 1 1 65 HIS GLU 0.07
5242 1 1 1 1 65 HIS ARG 0.06
5242 1 1 1 1 65 HIS VAL 0.05
5242 1 1 1 1 65 HIS THR 0.05
5242 1 1 1 1 65 HIS LYS 0.05
5242 1 1 1 1 65 HIS HIS 0.04
5242 1 1 1 1 65 HIS GLN 0.04
5242 1 1 1 1 65 HIS MET 0.03
5242 1 1 1 1 65 HIS LEU 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5242
_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
5242 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
5242 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5242 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5242
_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_