data_AVS_bmrb_pdb_report_6739
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6739
_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 71 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6739 1
1 1 1 79 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6739 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 71 ARG C 175.170 . 176.41 2.03 5.4131e-01 6739 1
1 1 1 71 ARG CA 55.610 . 56.77 2.31 6.1555e-01 6739 1
1 1 1 71 ARG CB 33.520 . 30.7 1.83 1.2332e-01 6739 1
1 1 1 71 ARG CG 29.540 . 27.21 1.2 5.2178e-02 6739 1
1 1 1 71 ARG CD 42.980 . 43.16 0.88 8.3793e-01 6739 1
1 1 1 71 ARG H 8.703 . 8.24 0.61 4.4784e-01 6739 1
1 1 1 71 ARG HA 5.040 . 4.3 0.46 1.0768e-01 6739 1
1 1 1 71 ARG HB2 1.680 . 1.79 0.27 6.8371e-01 6739 1
1 1 1 71 ARG HB3 1.590 . 1.76 0.28 5.4376e-01 6739 1
1 1 1 71 ARG HG2 1.350 . 1.57 0.27 4.1518e-01 6739 1
1 1 1 71 ARG HG3 1.220 . 1.54 0.29 2.6983e-01 6739 1
1 1 1 71 ARG HD2 3.290 . 3.12 0.24 4.7874e-01 6739 1
1 1 1 71 ARG HD3 3.100 . 3.1 0.26 1.0000e+00 6739 1
1 1 1 71 ARG HE 7.940 . 7.4 0.63 3.9137e-01 6739 1
1 1 1 71 ARG N 124.810 . 120.8 3.68 2.7586e-01 6739 1
1 1 1 71 ARG NE 111.440 A 84.63 1.68 2.4930e-57 6739 1
1 1 1 79 ARG C 179.750 . 176.41 2.03 9.9904e-02 6739 1
1 1 1 79 ARG CA 60.850 . 56.77 2.31 7.7357e-02 6739 1
1 1 1 79 ARG CB 30.790 . 30.7 1.83 9.6078e-01 6739 1
1 1 1 79 ARG CG 26.560 . 27.21 1.2 5.8805e-01 6739 1
1 1 1 79 ARG CD 44.820 . 43.16 0.88 5.9246e-02 6739 1
1 1 1 79 ARG H 10.112 . 8.24 0.61 2.1488e-03 6739 1
1 1 1 79 ARG HA 3.830 . 4.3 0.46 3.0690e-01 6739 1
1 1 1 79 ARG HB2 2.400 . 1.79 0.27 2.3867e-02 6739 1
1 1 1 79 ARG HB3 1.980 . 1.76 0.28 4.3204e-01 6739 1
1 1 1 79 ARG HG2 1.730 . 1.57 0.27 5.5345e-01 6739 1
1 1 1 79 ARG HG3 1.730 . 1.54 0.29 5.1236e-01 6739 1
1 1 1 79 ARG HD2 3.260 . 3.12 0.24 5.5967e-01 6739 1
1 1 1 79 ARG HD3 3.040 . 3.1 0.26 8.1749e-01 6739 1
1 1 1 79 ARG HE 9.250 . 7.4 0.63 3.3193e-03 6739 1
1 1 1 79 ARG N 123.970 . 120.8 3.68 3.8901e-01 6739 1
1 1 1 79 ARG NE 112.060 A 84.63 1.68 6.3033e-60 6739 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 71 ARG CYS 0.44 6739 1
1 1 1 71 ARG LYS 0.39 6739 1
1 1 1 71 ARG ARG 0.1 6739 1
1 1 1 71 ARG GLY 0.04 6739 1
1 1 1 79 ARG CYS 0.46 6739 1
1 1 1 79 ARG GLY 0.44 6739 1
1 1 1 79 ARG ARG 0.08 6739 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6739
_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 6739 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 6739 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 6739 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6739
_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_