data_AVS_bmrb_pdb_report_11233
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11233
_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 17 TYR Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 11233 1
1 1 1 46 GLN Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 11233 1
1 1 1 57 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11233 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 17 TYR C 169.156 A 175.39 1.89 9.7233e-04 11233 1
1 1 1 17 TYR CA 54.860 . 58.02 2.64 2.3132e-01 11233 1
1 1 1 17 TYR CB 37.632 . 39.16 2.23 4.9322e-01 11233 1
1 1 1 17 TYR CD1 131.309 . 132.54 1.35 3.6185e-01 11233 1
1 1 1 17 TYR CD2 131.309 . 132.26 1.99 6.3273e-01 11233 1
1 1 1 17 TYR CE1 115.418 . 117.81 2.09 2.5242e-01 11233 1
1 1 1 17 TYR CE2 115.418 . 117.91 2.6 3.3783e-01 11233 1
1 1 1 17 TYR H 8.452 . 8.37 0.75 9.1294e-01 11233 1
1 1 1 17 TYR HA 4.280 . 4.63 0.56 5.3197e-01 11233 1
1 1 1 17 TYR HB2 1.472 S 2.91 0.37 1.0171e-04 11233 1
1 1 1 17 TYR HB3 1.962 . 2.91 0.37 1.0402e-02 11233 1
1 1 1 17 TYR HD1 6.916 . 6.87 0.65 9.4358e-01 11233 1
1 1 1 17 TYR HD2 6.916 . 6.86 0.68 9.3437e-01 11233 1
1 1 1 17 TYR HE1 6.820 . 6.64 0.58 7.5630e-01 11233 1
1 1 1 17 TYR HE2 6.820 . 6.63 0.61 7.5544e-01 11233 1
1 1 1 17 TYR N 128.239 . 120.79 4.69 1.1222e-01 11233 1
1 1 1 46 GLN C 169.103 A 176.39 1.96 2.0092e-04 11233 1
1 1 1 46 GLN CA 51.559 . 56.62 2.19 2.0835e-02 11233 1
1 1 1 46 GLN CB 31.786 . 29.1 1.97 1.7274e-01 11233 1
1 1 1 46 GLN CG 31.775 . 33.72 1.1 7.7031e-02 11233 1
1 1 1 46 GLN H 8.851 . 8.22 0.62 3.0880e-01 11233 1
1 1 1 46 GLN HA 4.406 . 4.28 0.44 7.7460e-01 11233 1
1 1 1 46 GLN HB2 0.654 S 2.05 0.28 6.1733e-07 11233 1
1 1 1 46 GLN HB3 1.318 . 2.04 0.29 1.2787e-02 11233 1
1 1 1 46 GLN HG2 2.048 . 2.32 0.29 3.4828e-01 11233 1
1 1 1 46 GLN HG3 1.932 . 2.32 0.29 1.8092e-01 11233 1
1 1 1 46 GLN HE21 7.279 . 7.17 0.46 8.1269e-01 11233 1
1 1 1 46 GLN HE22 6.500 . 7.07 0.49 2.4472e-01 11233 1
1 1 1 46 GLN N 120.515 . 119.92 4.01 8.8204e-01 11233 1
1 1 1 46 GLN NE2 109.658 . 111.81 2.2 3.2798e-01 11233 1
1 1 1 57 PHE C 168.576 A 175.49 2.13 1.1703e-03 11233 1
1 1 1 57 PHE CA 53.541 . 58.25 2.73 8.4544e-02 11233 1
1 1 1 57 PHE CB 35.861 . 39.95 2.04 4.5026e-02 11233 1
1 1 1 57 PHE CD1 131.247 . 131.38 1.38 9.2322e-01 11233 1
1 1 1 57 PHE CD2 131.247 . 131.33 1.48 9.5528e-01 11233 1
1 1 1 57 PHE CE1 127.492 . 130.48 1.29 2.0543e-02 11233 1
1 1 1 57 PHE CE2 127.492 . 130.6 0.97 1.3547e-03 11233 1
1 1 1 57 PHE CZ 125.884 . 129.11 1.68 5.4828e-02 11233 1
1 1 1 57 PHE H 8.693 . 8.42 0.74 7.1219e-01 11233 1
1 1 1 57 PHE HA 5.171 . 4.62 0.58 3.4211e-01 11233 1
1 1 1 57 PHE HB2 3.435 . 2.99 0.37 2.2909e-01 11233 1
1 1 1 57 PHE HB3 2.623 . 2.97 0.38 3.6116e-01 11233 1
1 1 1 57 PHE HD1 6.925 . 6.91 0.82 9.8541e-01 11233 1
1 1 1 57 PHE HD2 6.925 . 6.89 0.86 9.6754e-01 11233 1
1 1 1 57 PHE HE1 6.656 . 6.95 0.82 7.1994e-01 11233 1
1 1 1 57 PHE HE2 6.656 . 6.94 0.86 7.4122e-01 11233 1
1 1 1 57 PHE HZ 6.535 . 6.92 0.8 6.3034e-01 11233 1
1 1 1 57 PHE N 113.901 . 120.69 4.18 1.0434e-01 11233 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 17 TYR CYS 0.56 11233 1
1 1 1 17 TYR TYR 0.43 11233 1
1 1 1 46 GLN CYS 0.84 11233 1
1 1 1 46 GLN GLN 0.06 11233 1
1 1 1 46 GLN LYS 0.05 11233 1
1 1 1 46 GLN ARG 0.02 11233 1
1 1 1 57 PHE CYS 0.93 11233 1
1 1 1 57 PHE HIS 0.02 11233 1
1 1 1 57 PHE PHE 0.02 11233 1
1 1 1 57 PHE TYR 0.01 11233 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11233
_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 11233 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11233 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11233 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11233
_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_