data_AVS_bmrb_pdb_report_34308
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 34308
_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 1 123 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34308 1
1 1 1 142 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34308 1
1 1 1 244 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 34308 1
1 1 2 1 ZN UNSUPPORTED . . . . . . . 34308 1
1 1 3 1 HOH UNSUPPORTED . . . . . . . 34308 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 1 123 TRP C 174.350 . 176.12 2.01 3.7854e-01 34308 1
1 1 1 123 TRP CA 53.986 . 57.66 2.58 1.5444e-01 34308 1
1 1 1 123 TRP CB 33.866 . 30.01 2.01 5.5059e-02 34308 1
1 1 1 123 TRP H 9.121 . 8.29 0.79 2.9285e-01 34308 1
1 1 1 123 TRP HA 6.169 . 4.68 0.53 4.9629e-03 34308 1
1 1 1 123 TRP HB2 3.560 . 3.19 0.35 2.9045e-01 34308 1
1 1 1 123 TRP HE3 12.233 A 7.31 0.41 3.2523e-33 34308 1
1 1 1 123 TRP N 119.458 . 121.68 4.18 5.9502e-01 34308 1
1 1 1 142 VAL C 173.250 . 175.62 1.9 2.1226e-01 34308 1
1 1 1 142 VAL CA 59.976 . 62.49 2.86 3.7939e-01 34308 1
1 1 1 142 VAL CB 31.550 . 32.73 1.79 5.0976e-01 34308 1
1 1 1 142 VAL CG1 22.950 . 21.49 1.36 2.8303e-01 34308 1
1 1 1 142 VAL CG2 21.400 . 21.26 1.56 9.2849e-01 34308 1
1 1 1 142 VAL H 7.265 . 8.29 0.67 1.2605e-01 34308 1
1 1 1 142 VAL HA 4.878 . 4.19 0.58 2.3554e-01 34308 1
1 1 1 142 VAL HB 3.566 A 1.98 0.32 7.1867e-07 34308 1
1 1 1 142 VAL N 124.302 . 121.14 4.54 4.8613e-01 34308 1
1 1 1 244 TRP C 173.150 . 176.12 2.01 1.3951e-01 34308 1
1 1 1 244 TRP CA 51.113 . 57.66 2.58 1.1162e-02 34308 1
1 1 1 244 TRP CB 31.748 . 30.01 2.01 3.8722e-01 34308 1
1 1 1 244 TRP H 6.517 . 8.29 0.79 2.4813e-02 34308 1
1 1 1 244 TRP HA 5.413 . 4.68 0.53 1.6666e-01 34308 1
1 1 1 244 TRP HB2 3.104 . 3.19 0.35 8.0590e-01 34308 1
1 1 1 244 TRP HB3 1.745 S 3.12 0.36 1.3375e-04 34308 1
1 1 1 244 TRP HE3 10.491 A 7.31 0.41 8.5915e-15 34308 1
1 1 1 244 TRP N 114.151 . 121.68 4.18 7.1672e-02 34308 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 1 123 TRP MET 0.26 34308 1
1 1 1 123 TRP GLN 0.21 34308 1
1 1 1 123 TRP CYS 0.19 34308 1
1 1 1 123 TRP LYS 0.15 34308 1
1 1 1 123 TRP HIS 0.05 34308 1
1 1 1 123 TRP ARG 0.04 34308 1
1 1 1 123 TRP TRP 0.02 34308 1
1 1 1 123 TRP GLU 0.02 34308 1
1 1 1 142 VAL CYS 0.56 34308 1
1 1 1 142 VAL VAL 0.43 34308 1
1 1 1 244 TRP PRO 0.67 34308 1
1 1 1 244 TRP CYS 0.09 34308 1
1 1 1 244 TRP MET 0.07 34308 1
1 1 1 244 TRP HIS 0.04 34308 1
1 1 1 244 TRP ARG 0.03 34308 1
1 1 1 244 TRP TRP 0.02 34308 1
1 1 1 244 TRP LYS 0.02 34308 1
1 1 1 244 TRP GLN 0.01 34308 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 34308
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 2011-12-10
_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
34308
1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 34308 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 34308 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 34308
_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_