data_AVS_bmrb_pdb_report_4636
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 4636
_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
4636 1 1 1 1 169 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE > HA" 0.9911
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
4636 1 1 1 1 169 ARG CA 56.88 . 56.95 2.41 9.7683e-01
4636 1 1 1 1 169 ARG CB 31.12 . 30.66 1.77 7.9495e-01
4636 1 1 1 1 169 ARG H 7.93 . 8.24 0.6 6.0539e-01
4636 1 1 1 1 169 ARG HA 4.19 . 4.27 0.44 8.5573e-01
4636 1 1 1 1 169 ARG HB2 1.69 . 1.79 0.28 7.2098e-01
4636 1 1 1 1 169 ARG HB3 1.85 . 1.78 0.28 8.0259e-01
4636 1 1 1 1 169 ARG HG2 1.73 . 1.58 0.27 5.7851e-01
4636 1 1 1 1 169 ARG HG3 1.52 . 1.58 0.27 8.2414e-01
4636 1 1 1 1 169 ARG HE 3.20 M 7.32 0.52 2.3170e-15
4636 1 1 1 1 169 ARG N 126.00 . 120.61 3.9 1.6696e-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
4636 1 1 1 1 169 ARG ARG 0.14
4636 1 1 1 1 169 ARG CYS 0.13
4636 1 1 1 1 169 ARG TRP 0.13
4636 1 1 1 1 169 ARG HIS 0.12
4636 1 1 1 1 169 ARG GLU 0.12
4636 1 1 1 1 169 ARG MET 0.11
4636 1 1 1 1 169 ARG LYS 0.09
4636 1 1 1 1 169 ARG GLN 0.08
4636 1 1 1 1 169 ARG VAL 0.01
4636 1 1 1 1 169 ARG ILE 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 4636
_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
4636 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
4636 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
4636 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 4636
_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_