data_AVS_bmrb_pdb_report_17403
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 17403
_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 26 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17403 1
1 1 1 88 HIS Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 17403 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 26 HIS C 173.351 . 175.25 1.97 3.3507e-01 17403 1
1 1 1 26 HIS CA 56.987 . 56.52 2.31 8.3979e-01 17403 1
1 1 1 26 HIS CB 31.020 . 30.24 2.07 7.0631e-01 17403 1
1 1 1 26 HIS CD2 118.261 . 120.49 3.42 5.1456e-01 17403 1
1 1 1 26 HIS CE1 138.830 . 137.71 2.12 5.9729e-01 17403 1
1 1 1 26 HIS H 7.546 . 8.24 0.68 3.0745e-01 17403 1
1 1 1 26 HIS HA 4.366 . 4.61 0.43 5.7041e-01 17403 1
1 1 1 26 HIS HB2 2.767 . 3.1 0.36 3.5497e-01 17403 1
1 1 1 26 HIS HB3 3.419 . 3.04 0.38 3.1859e-01 17403 1
1 1 1 26 HIS HD2 7.185 . 7 0.43 6.6703e-01 17403 1
1 1 1 26 HIS HE1 7.965 . 7.95 0.48 9.7507e-01 17403 1
1 1 1 26 HIS N 115.282 . 119.69 4 2.7046e-01 17403 1
1 1 1 26 HIS ND1 234.471 A 195.02 18.51 3.3062e-02 17403 1
1 1 1 26 HIS NE2 170.453 . 182.41 14.4 4.0634e-01 17403 1
1 1 1 88 HIS C 174.018 . 175.25 1.97 5.3172e-01 17403 1
1 1 1 88 HIS CA 54.633 . 56.52 2.31 4.1400e-01 17403 1
1 1 1 88 HIS CB 31.742 . 30.24 2.07 4.6808e-01 17403 1
1 1 1 88 HIS CD2 116.099 . 120.49 3.42 1.9917e-01 17403 1
1 1 1 88 HIS CE1 140.548 . 137.71 2.12 1.8067e-01 17403 1
1 1 1 88 HIS H 6.248 . 8.24 0.68 3.3960e-03 17403 1
1 1 1 88 HIS HA 4.483 . 4.61 0.43 7.6773e-01 17403 1
1 1 1 88 HIS HB2 2.089 . 3.1 0.36 4.9799e-03 17403 1
1 1 1 88 HIS HB3 3.250 . 3.04 0.38 5.8052e-01 17403 1
1 1 1 88 HIS HD2 5.948 . 7 0.43 1.4425e-02 17403 1
1 1 1 88 HIS HE1 5.889 S 7.95 0.48 1.7568e-05 17403 1
1 1 1 88 HIS HE2 10.139 . 9.64 2.6 8.4780e-01 17403 1
1 1 1 88 HIS N 117.767 . 119.69 4 6.3069e-01 17403 1
1 1 1 88 HIS ND1 248.062 A 195.02 18.51 4.1624e-03 17403 1
1 1 1 88 HIS NE2 161.262 A 182.41 14.4 1.4194e-01 17403 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 26 HIS HIS 0.35 17403 1
1 1 1 26 HIS CYS 0.34 17403 1
1 1 1 26 HIS TRP 0.29 17403 1
1 1 1 88 HIS CYS 0.46 17403 1
1 1 1 88 HIS HIS 0.28 17403 1
1 1 1 88 HIS TRP 0.25 17403 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 17403
_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 17403 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 17403 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 17403 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 17403
_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_