data_AVS_bmrb_pdb_report_17074
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 17074
_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 48 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17074 1
1 1 1 115 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 17074 1
1 1 1 125 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17074 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 48 THR C 176.910 . 174.6 1.8 1.9938e-01 17074 1
1 1 1 48 THR CA 65.850 . 62.15 2.72 1.7374e-01 17074 1
1 1 1 48 THR CB 67.630 . 69.64 1.7 2.3707e-01 17074 1
1 1 1 48 THR CG2 22.650 . 21.44 1.39 3.8403e-01 17074 1
1 1 1 48 THR H 11.618 A 8.27 0.62 6.6641e-08 17074 1
1 1 1 48 THR HA 3.979 . 4.48 0.5 3.1634e-01 17074 1
1 1 1 48 THR HB 3.420 . 4.17 0.37 4.2660e-02 17074 1
1 1 1 48 THR HG21 0.173 S 1.16 0.28 4.2348e-04 17074 1
1 1 1 48 THR HG22 0.173 S 1.16 0.28 4.2348e-04 17074 1
1 1 1 48 THR HG23 0.173 S 1.16 0.28 4.2348e-04 17074 1
1 1 1 48 THR N 121.970 . 115.7 5.05 2.1439e-01 17074 1
1 1 1 115 PHE C 178.880 . 175.49 2.13 1.1149e-01 17074 1
1 1 1 115 PHE CA 64.020 . 58.25 2.73 3.4553e-02 17074 1
1 1 1 115 PHE CB 40.090 . 39.95 2.04 9.4529e-01 17074 1
1 1 1 115 PHE CD1 130.920 . 131.38 1.38 7.3888e-01 17074 1
1 1 1 115 PHE CE1 139.560 A 130.48 1.29 1.9396e-12 17074 1
1 1 1 115 PHE CZ 125.060 . 129.11 1.68 1.5921e-02 17074 1
1 1 1 115 PHE H 8.044 . 8.42 0.74 6.1138e-01 17074 1
1 1 1 115 PHE HA 3.660 . 4.62 0.58 9.7890e-02 17074 1
1 1 1 115 PHE HB2 2.800 . 2.99 0.37 6.0759e-01 17074 1
1 1 1 115 PHE HB3 3.428 . 2.97 0.38 2.2810e-01 17074 1
1 1 1 115 PHE HD1 6.974 . 6.91 0.82 9.3779e-01 17074 1
1 1 1 115 PHE HE1 7.876 . 6.95 0.82 2.5878e-01 17074 1
1 1 1 115 PHE HZ 7.022 . 6.92 0.8 8.9854e-01 17074 1
1 1 1 115 PHE N 119.760 . 120.69 4.18 8.2393e-01 17074 1
1 1 1 125 ARG C 179.430 . 176.49 2.16 1.7348e-01 17074 1
1 1 1 125 ARG CA 58.980 . 56.95 2.41 3.9961e-01 17074 1
1 1 1 125 ARG CB 26.740 . 30.66 1.77 2.6781e-02 17074 1
1 1 1 125 ARG CG 27.586 . 27.31 1.65 8.6716e-01 17074 1
1 1 1 125 ARG CD 42.510 . 43.1 1.1 5.9171e-01 17074 1
1 1 1 125 ARG H 7.346 . 8.24 0.6 1.3622e-01 17074 1
1 1 1 125 ARG HA 3.553 . 4.27 0.44 1.0320e-01 17074 1
1 1 1 125 ARG HB2 -0.574 A 1.79 0.28 3.0967e-17 17074 1
1 1 1 125 ARG HB3 0.734 S 1.78 0.28 1.8718e-04 17074 1
1 1 1 125 ARG HG2 1.053 . 1.58 0.27 5.0956e-02 17074 1
1 1 1 125 ARG HG3 1.196 . 1.58 0.27 1.5496e-01 17074 1
1 1 1 125 ARG HD2 2.222 S 3.13 0.23 7.8864e-05 17074 1
1 1 1 125 ARG HD3 2.046 S 3.13 0.22 8.3385e-07 17074 1
1 1 1 125 ARG N 118.730 . 120.61 3.9 6.2977e-01 17074 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 48 THR THR 0.95 17074 1
1 1 1 48 THR CYS 0.04 17074 1
1 1 1 115 PHE CYS 0.99 17074 1
1 1 1 125 ARG CYS 0.35 17074 1
1 1 1 125 ARG LEU 0.24 17074 1
1 1 1 125 ARG LYS 0.24 17074 1
1 1 1 125 ARG ARG 0.12 17074 1
1 1 1 125 ARG GLY 0.02 17074 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 17074
_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 17074 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 17074 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 17074 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 17074
_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_