data_AVS_bmrb_pdb_report_10272
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 10272
_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 38 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10272 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 38 LYS C 175.877 . 176.46 2.05 7.7611e-01 10272 1
1 1 1 38 LYS CA 55.579 . 56.84 2.25 5.7518e-01 10272 1
1 1 1 38 LYS CB 34.965 . 32.83 1.88 2.5611e-01 10272 1
1 1 1 38 LYS CG 24.171 . 24.91 1.31 5.7267e-01 10272 1
1 1 1 38 LYS CD 30.022 . 28.78 1.39 3.7158e-01 10272 1
1 1 1 38 LYS CE 41.581 . 41.78 0.98 8.3909e-01 10272 1
1 1 1 38 LYS H 8.693 . 8.22 0.64 4.5987e-01 10272 1
1 1 1 38 LYS HA 4.181 . 4.28 0.45 8.2587e-01 10272 1
1 1 1 38 LYS HB2 1.316 . 1.79 0.25 5.7960e-02 10272 1
1 1 1 38 LYS HB3 1.101 . 1.78 0.26 9.0136e-03 10272 1
1 1 1 38 LYS HG2 0.422 S 1.38 0.27 3.8795e-04 10272 1
1 1 1 38 LYS HG3 -1.159 A 1.37 0.29 2.7651e-18 10272 1
1 1 1 38 LYS HD2 1.072 . 1.61 0.25 3.1397e-02 10272 1
1 1 1 38 LYS HD3 0.874 . 1.61 0.25 3.2400e-03 10272 1
1 1 1 38 LYS HE2 2.228 S 2.93 0.2 4.4811e-04 10272 1
1 1 1 38 LYS HE3 1.406 A 2.93 0.2 2.5368e-14 10272 1
1 1 1 38 LYS N 124.828 . 121.16 4.11 3.7215e-01 10272 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 38 LYS CYS 0.44 10272 1
1 1 1 38 LYS LYS 0.37 10272 1
1 1 1 38 LYS ARG 0.1 10272 1
1 1 1 38 LYS MET 0.06 10272 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 10272
_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 10272 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 10272 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 10272 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 10272
_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_