data_AVS_bmrb_pdb_report_6171
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6171
_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 34 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6171 1
1 1 1 38 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6171 1
1 1 1 50 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6171 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 34 ARG CA 54.7365 . 56.77 2.31 3.7870e-01 6171 1
1 1 1 34 ARG CB 34.1770 . 30.7 1.83 5.7433e-02 6171 1
1 1 1 34 ARG CG 27.8458 . 27.21 1.2 5.9623e-01 6171 1
1 1 1 34 ARG CD 43.9902 . 43.16 0.88 3.4547e-01 6171 1
1 1 1 34 ARG H 8.4968 . 8.24 0.61 6.7377e-01 6171 1
1 1 1 34 ARG HA 5.5088 . 4.3 0.46 8.5932e-03 6171 1
1 1 1 34 ARG HB2 1.9376 . 1.79 0.27 5.8461e-01 6171 1
1 1 1 34 ARG HB3 1.7438 . 1.76 0.28 9.5386e-01 6171 1
1 1 1 34 ARG HG2 1.7348 . 1.57 0.27 5.4162e-01 6171 1
1 1 1 34 ARG HG3 1.6505 . 1.54 0.29 7.0318e-01 6171 1
1 1 1 34 ARG HD2 3.1763 . 3.12 0.24 8.1453e-01 6171 1
1 1 1 34 ARG HD3 3.1763 . 3.1 0.26 7.6917e-01 6171 1
1 1 1 34 ARG HE 7.1875 . 7.4 0.63 7.3589e-01 6171 1
1 1 1 34 ARG N 117.4148 . 120.8 3.68 3.5763e-01 6171 1
1 1 1 34 ARG NE 105.5510 A 84.63 1.68 1.3473e-35 6171 1
1 1 1 38 ARG CA 54.8402 . 56.77 2.31 4.0349e-01 6171 1
1 1 1 38 ARG CB 34.4257 . 30.7 1.83 4.1760e-02 6171 1
1 1 1 38 ARG CG 27.1067 . 27.21 1.2 9.3140e-01 6171 1
1 1 1 38 ARG CD 43.6773 . 43.16 0.88 5.5664e-01 6171 1
1 1 1 38 ARG H 8.6000 . 8.24 0.61 5.5508e-01 6171 1
1 1 1 38 ARG HA 4.6779 . 4.3 0.46 4.1135e-01 6171 1
1 1 1 38 ARG HB2 1.8906 . 1.79 0.27 7.0945e-01 6171 1
1 1 1 38 ARG HB3 1.7466 . 1.76 0.28 9.6183e-01 6171 1
1 1 1 38 ARG HG2 1.7206 . 1.57 0.27 5.7700e-01 6171 1
1 1 1 38 ARG HG3 1.6133 . 1.54 0.29 8.0045e-01 6171 1
1 1 1 38 ARG HD2 3.2785 . 3.12 0.24 5.0899e-01 6171 1
1 1 1 38 ARG HD3 3.1245 . 3.1 0.26 9.2493e-01 6171 1
1 1 1 38 ARG HE 7.1020 . 7.4 0.63 6.3620e-01 6171 1
1 1 1 38 ARG N 120.3810 . 120.8 3.68 9.0935e-01 6171 1
1 1 1 38 ARG NE 105.4290 A 84.63 1.68 3.3385e-35 6171 1
1 1 1 50 ARG CA 54.8189 . 56.77 2.31 3.9832e-01 6171 1
1 1 1 50 ARG CB 34.5761 . 30.7 1.83 3.4168e-02 6171 1
1 1 1 50 ARG CG 27.3651 . 27.21 1.2 8.9716e-01 6171 1
1 1 1 50 ARG CD 43.7678 . 43.16 0.88 4.8977e-01 6171 1
1 1 1 50 ARG H 7.6662 . 8.24 0.61 3.4688e-01 6171 1
1 1 1 50 ARG HA 5.5739 . 4.3 0.46 5.6169e-03 6171 1
1 1 1 50 ARG HB2 1.8965 . 1.79 0.27 6.9325e-01 6171 1
1 1 1 50 ARG HB3 1.7706 . 1.76 0.28 9.6980e-01 6171 1
1 1 1 50 ARG HG2 1.6869 . 1.57 0.27 6.6504e-01 6171 1
1 1 1 50 ARG HG3 1.6128 . 1.54 0.29 8.0179e-01 6171 1
1 1 1 50 ARG HD2 3.1634 . 3.12 0.24 8.5650e-01 6171 1
1 1 1 50 ARG HD3 3.1634 . 3.1 0.26 8.0735e-01 6171 1
1 1 1 50 ARG HE 7.3460 . 7.4 0.63 9.3169e-01 6171 1
1 1 1 50 ARG N 119.2840 . 120.8 3.68 6.8037e-01 6171 1
1 1 1 50 ARG NE 105.8780 A 84.63 1.68 1.1532e-36 6171 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 34 ARG CYS 0.47 6171 1
1 1 1 34 ARG GLY 0.27 6171 1
1 1 1 34 ARG ARG 0.2 6171 1
1 1 1 34 ARG LYS 0.04 6171 1
1 1 1 38 ARG CYS 0.51 6171 1
1 1 1 38 ARG ARG 0.24 6171 1
1 1 1 38 ARG GLY 0.19 6171 1
1 1 1 38 ARG LYS 0.04 6171 1
1 1 1 50 ARG CYS 0.51 6171 1
1 1 1 50 ARG GLY 0.22 6171 1
1 1 1 50 ARG ARG 0.21 6171 1
1 1 1 50 ARG LYS 0.04 6171 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6171
_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 6171 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 6171 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 6171 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6171
_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_