data_AVS_bmrb_pdb_report_20084
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 20084
_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 6 ILE Anomalous Suspicious Suspicious Consistent Anomalous Indeterminable "CG1 > CG2" 0.9944 20084 1
1 1 1 3 NH21 UNSUPPORTED . . . . . . . 20084 1
1 1 2 1 RH3 UNSUPPORTED . . . . . . . 20084 1
1 1 3 1 ACT UNSUPPORTED . . . . . . . 20084 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 6 ILE CA 60.584 . 61.59 2.78 7.1745e-01 20084 1
1 1 1 6 ILE CB 38.149 . 38.58 2.09 8.3662e-01 20084 1
1 1 1 6 ILE CG1 18.123 S 27.65 2.32 4.0176e-05 20084 1
1 1 1 6 ILE CG2 28.095 A 17.36 1.6 1.9546e-11 20084 1
1 1 1 6 ILE CD1 13.929 . 13.41 1.91 7.8583e-01 20084 1
1 1 1 6 ILE H 7.869 . 8.26 0.71 5.8184e-01 20084 1
1 1 1 6 ILE HA 4.101 . 4.2 0.56 8.5968e-01 20084 1
1 1 1 6 ILE HB 2.034 . 1.8 0.31 4.5035e-01 20084 1
1 1 1 6 ILE HG12 1.028 . 1.3 0.4 4.9650e-01 20084 1
1 1 1 6 ILE HG13 1.028 . 1.24 0.4 5.9611e-01 20084 1
1 1 1 6 ILE HG21 1.53 . 0.8 0.29 1.1828e-02 20084 1
1 1 1 6 ILE HG22 1.53 . 0.8 0.29 1.1828e-02 20084 1
1 1 1 6 ILE HG23 1.53 . 0.8 0.29 1.1828e-02 20084 1
1 1 1 6 ILE HD11 0.997 . 0.7 0.3 3.2217e-01 20084 1
1 1 1 6 ILE HD12 0.997 . 0.7 0.3 3.2217e-01 20084 1
1 1 1 6 ILE HD13 0.997 . 0.7 0.3 3.2217e-01 20084 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 6 ILE CYS 0.99 20084 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 20084
_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 20084 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 20084 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 20084 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 20084
_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_