data_AVS_bmrb_pdb_report_17927
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 17927
_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 44 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 17927 1
1 1 1 93 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17927 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 44 PRO C 179.956 . 176.7 1.69 5.4026e-02 17927 1
1 1 1 44 PRO CA 65.642 . 63.3 1.64 1.5328e-01 17927 1
1 1 1 44 PRO CB 32.578 . 31.81 1.54 6.1799e-01 17927 1
1 1 1 44 PRO CG 28.066 . 27.14 1.18 4.3260e-01 17927 1
1 1 1 44 PRO CD 51.664 . 50.28 1.04 1.8326e-01 17927 1
1 1 1 44 PRO HA 4.487 . 4.41 0.36 8.3063e-01 17927 1
1 1 1 44 PRO HB2 2.577 . 2.05 0.39 1.7660e-01 17927 1
1 1 1 44 PRO HB3 1.900 . 2.05 0.39 7.0052e-01 17927 1
1 1 1 44 PRO HG2 2.314 . 1.93 0.36 2.8612e-01 17927 1
1 1 1 44 PRO HG3 2.120 . 1.92 0.37 5.8882e-01 17927 1
1 1 1 44 PRO HD2 4.672 A 3.64 0.36 4.1482e-03 17927 1
1 1 1 44 PRO HD3 3.792 . 3.63 0.4 6.8548e-01 17927 1
1 1 1 93 HIS C 173.590 . 175.19 2.14 4.5466e-01 17927 1
1 1 1 93 HIS CA 56.583 . 56.37 2.4 9.2928e-01 17927 1
1 1 1 93 HIS CB 32.250 . 29.95 2.15 2.8472e-01 17927 1
1 1 1 93 HIS CD2 115.742 . 119.84 3.3 2.1430e-01 17927 1
1 1 1 93 HIS CE1 137.073 . 136.05 3.58 7.7507e-01 17927 1
1 1 1 93 HIS H 8.038 . 8.25 0.74 7.7451e-01 17927 1
1 1 1 93 HIS HA 3.931 . 4.62 0.51 1.7670e-01 17927 1
1 1 1 93 HIS HB2 0.168 A 3.12 0.43 6.6437e-12 17927 1
1 1 1 93 HIS HB3 2.074 . 3.11 0.45 2.1323e-02 17927 1
1 1 1 93 HIS HD2 6.170 . 7.08 0.5 6.8759e-02 17927 1
1 1 1 93 HIS HE1 7.716 . 8.08 0.57 5.2309e-01 17927 1
1 1 1 93 HIS N 121.481 . 119.44 4.52 6.5159e-01 17927 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 44 PRO PRO 0.57 17927 1
1 1 1 44 PRO CYS 0.41 17927 1
1 1 1 93 HIS CYS 0.45 17927 1
1 1 1 93 HIS HIS 0.28 17927 1
1 1 1 93 HIS TRP 0.25 17927 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 17927
_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 17927 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 17927 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 17927 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 17927
_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_