data_AVS_bmrb_pdb_report_17529
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 17529
_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 10 PRO Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . 17529 1
1 1 1 15 ARG Anomalous Consistent Suspicious Anomalous Suspicious Consistent "HD2 > HB2" 0.9950 17529 1
1 1 1 15 ARG . . . . . . "HD3 > HB2" 0.9950 17529 1
1 1 1 15 ARG . . . . . . "HD2 > HG2" 0.9976 17529 1
1 1 1 15 ARG . . . . . . "HD3 > HG2" 0.9974 17529 1
1 1 1 18 PRO Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . 17529 1
1 1 1 38 ARG Anomalous Suspicious Consistent Suspicious Anomalous Indeterminable . . 17529 1
1 1 2 3 SEP UNSUPPORTED . . . . . . . 17529 1
1 1 2 7 SEP UNSUPPORTED . . . . . . . 17529 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 10 PRO CA 58.734 . 63.3 1.64 5.3669e-03 17529 1
1 1 1 10 PRO CB 25.920 A 31.81 1.54 1.3094e-04 17529 1
1 1 1 10 PRO HA 4.194 . 4.41 0.36 5.4851e-01 17529 1
1 1 1 10 PRO HB2 2.139 . 2.05 0.39 8.1949e-01 17529 1
1 1 1 10 PRO HB3 1.920 . 2.05 0.39 7.3888e-01 17529 1
1 1 1 10 PRO HG2 1.756 . 1.93 0.36 6.2886e-01 17529 1
1 1 1 10 PRO HG3 1.711 . 1.92 0.37 5.7217e-01 17529 1
1 1 1 10 PRO HD2 3.644 . 3.64 0.36 9.9113e-01 17529 1
1 1 1 10 PRO HD3 3.369 . 3.63 0.4 5.1408e-01 17529 1
1 1 1 15 ARG CA 48.315 S 56.95 2.41 3.3969e-04 17529 1
1 1 1 15 ARG CB 27.892 . 30.66 1.77 1.1785e-01 17529 1
1 1 1 15 ARG H 8.280 . 8.24 0.6 9.4685e-01 17529 1
1 1 1 15 ARG HA 4.074 . 4.27 0.44 6.5599e-01 17529 1
1 1 1 15 ARG HB2 2.371 . 1.79 0.28 3.7987e-02 17529 1
1 1 1 15 ARG HB3 -0.510 A 1.78 0.28 2.8723e-16 17529 1
1 1 1 15 ARG HG2 1.238 . 1.58 0.27 2.0527e-01 17529 1
1 1 1 15 ARG HG3 0.847 . 1.58 0.27 6.6313e-03 17529 1
1 1 1 15 ARG HD2 1.105 A 3.13 0.23 1.3162e-18 17529 1
1 1 1 15 ARG HD3 0.998 A 3.13 0.22 3.2958e-22 17529 1
1 1 1 15 ARG HE 7.958 . 7.32 0.52 2.1985e-01 17529 1
1 1 1 15 ARG N 127.065 . 120.61 3.9 9.7898e-02 17529 1
1 1 1 18 PRO CA 60.176 . 63.3 1.64 5.6796e-02 17529 1
1 1 1 18 PRO CB 25.737 A 31.81 1.54 8.0299e-05 17529 1
1 1 1 18 PRO HA 4.248 . 4.41 0.36 6.5271e-01 17529 1
1 1 1 18 PRO HB2 2.038 . 2.05 0.39 9.7545e-01 17529 1
1 1 1 18 PRO HB3 1.686 . 2.05 0.39 3.5065e-01 17529 1
1 1 1 18 PRO HG2 1.699 . 1.93 0.36 5.2109e-01 17529 1
1 1 1 18 PRO HG3 1.639 . 1.92 0.37 4.4758e-01 17529 1
1 1 1 18 PRO HD2 3.587 . 3.64 0.36 8.8296e-01 17529 1
1 1 1 18 PRO HD3 3.354 . 3.63 0.4 4.9019e-01 17529 1
1 1 1 38 ARG CA 52.327 . 56.95 2.41 5.5078e-02 17529 1
1 1 1 38 ARG CB 23.564 A 30.66 1.77 6.0966e-05 17529 1
1 1 1 38 ARG H 7.061 . 8.24 0.6 4.9414e-02 17529 1
1 1 1 38 ARG HA 3.898 . 4.27 0.44 3.9786e-01 17529 1
1 1 1 38 ARG HB2 1.361 . 1.79 0.28 1.2549e-01 17529 1
1 1 1 38 ARG HB3 1.211 . 1.78 0.28 4.2139e-02 17529 1
1 1 1 38 ARG HG2 0.687 S 1.58 0.27 9.4164e-04 17529 1
1 1 1 38 ARG HG3 0.535 S 1.58 0.27 1.0867e-04 17529 1
1 1 1 38 ARG HD2 2.387 . 3.13 0.23 1.2360e-03 17529 1
1 1 1 38 ARG HD3 2.099 S 3.13 0.22 2.7810e-06 17529 1
1 1 1 38 ARG HE 8.071 . 7.32 0.52 1.4867e-01 17529 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 10 PRO ARG 0.22 17529 1
1 1 1 10 PRO LYS 0.22 17529 1
1 1 1 10 PRO ILE 0.19 17529 1
1 1 1 10 PRO LEU 0.12 17529 1
1 1 1 10 PRO GLN 0.07 17529 1
1 1 1 10 PRO TRP 0.06 17529 1
1 1 1 10 PRO HIS 0.04 17529 1
1 1 1 10 PRO GLU 0.02 17529 1
1 1 1 15 ARG PRO 0.75 17529 1
1 1 1 15 ARG GLY 0.19 17529 1
1 1 1 15 ARG LEU 0.02 17529 1
1 1 1 15 ARG HIS 0.01 17529 1
1 1 1 18 PRO ILE 0.4 17529 1
1 1 1 18 PRO LYS 0.17 17529 1
1 1 1 18 PRO ARG 0.16 17529 1
1 1 1 18 PRO LEU 0.06 17529 1
1 1 1 18 PRO TRP 0.05 17529 1
1 1 1 18 PRO GLN 0.04 17529 1
1 1 1 18 PRO HIS 0.02 17529 1
1 1 1 18 PRO VAL 0.02 17529 1
1 1 1 18 PRO GLU 0.01 17529 1
1 1 1 38 ARG LEU 0.63 17529 1
1 1 1 38 ARG LYS 0.16 17529 1
1 1 1 38 ARG MET 0.09 17529 1
1 1 1 38 ARG ALA 0.07 17529 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 17529
_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 17529 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 17529 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 17529 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 17529
_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_