data_AVS_bmrb_pdb_report_5172
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5172
_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 14 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5172 1
1 1 1 15 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HB3" 0.9971 5172 1
1 1 1 15 HIS . . . . . . "HA > HB3" 0.9952 5172 1
1 1 1 25 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 5172 1
1 1 1 25 PRO . . . . . . "HD2 > HG3" 0.9949 5172 1
1 1 1 27 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5172 1
1 1 1 42 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5172 1
1 1 1 46 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5172 1
1 1 1 47 GLN Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5172 1
1 1 1 50 MET Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HB3" 0.9965 5172 1
1 1 1 50 MET . . . . . . "HA > HB3" 0.9976 5172 1
1 1 2 1 HEM_OX UNSUPPORTED . . . . . . . 5172 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 14 CYS H 8.65 . 8.39 0.67 6.9797e-01 5172 1
1 1 1 14 CYS HB2 6.94 A 2.96 0.44 1.4904e-19 5172 1
1 1 1 14 CYS HB3 3.72 . 2.89 0.46 7.1177e-02 5172 1
1 1 1 14 CYS N 117.58 . 120.17 4.64 5.7671e-01 5172 1
1 1 1 15 HIS H 13.01 A 8.24 0.68 2.3043e-12 5172 1
1 1 1 15 HIS HA 10.34 A 4.61 0.43 1.6435e-40 5172 1
1 1 1 15 HIS HB2 10.16 A 3.1 0.36 1.2429e-85 5172 1
1 1 1 15 HIS HB3 15.88 A 3.04 0.38 0.0000e+00 5172 1
1 1 1 15 HIS HD1 15.92 . 8.68 2.62 5.7210e-03 5172 1
1 1 1 15 HIS HD2 26.69 A 7 0.43 0.0000e+00 5172 1
1 1 1 15 HIS HE1 -20.25 A 7.95 0.48 0.0000e+00 5172 1
1 1 1 15 HIS N 116.43 . 119.69 4 4.1507e-01 5172 1
1 1 1 25 PRO HA 4.74 . 4.4 0.33 3.0287e-01 5172 1
1 1 1 25 PRO HB2 1.10 . 2.08 0.35 5.1103e-03 5172 1
1 1 1 25 PRO HB3 2.00 . 2 0.36 1.0000e+00 5172 1
1 1 1 25 PRO HG2 0.73 S 1.93 0.31 1.0840e-04 5172 1
1 1 1 25 PRO HG3 -0.25 S 1.9 0.33 7.2616e-11 5172 1
1 1 1 25 PRO HD2 -0.53 A 3.65 0.35 7.0750e-33 5172 1
1 1 1 25 PRO HD3 1.94 S 3.61 0.39 1.8518e-05 5172 1
1 1 1 27 ILE H 9.91 . 8.28 0.68 1.6527e-02 5172 1
1 1 1 27 ILE HA 4.44 . 4.18 0.56 6.4244e-01 5172 1
1 1 1 27 ILE HB 1.12 . 1.78 0.29 2.2854e-02 5172 1
1 1 1 27 ILE HG12 3.21 A 1.28 0.4 1.4000e-06 5172 1
1 1 1 27 ILE HG13 2.05 . 1.19 0.41 3.5944e-02 5172 1
1 1 1 27 ILE HG21 -0.50 S 0.77 0.27 2.5548e-06 5172 1
1 1 1 27 ILE HG22 -0.50 S 0.77 0.27 2.5548e-06 5172 1
1 1 1 27 ILE HG23 -0.50 S 0.77 0.27 2.5548e-06 5172 1
1 1 1 27 ILE HD11 -1.02 S 0.68 0.29 4.5714e-09 5172 1
1 1 1 27 ILE HD12 -1.02 S 0.68 0.29 4.5714e-09 5172 1
1 1 1 27 ILE HD13 -1.02 S 0.68 0.29 4.5714e-09 5172 1
1 1 1 27 ILE N 112.38 . 121.46 4.28 3.3880e-02 5172 1
1 1 1 42 ILE H 8.50 . 8.28 0.68 7.4629e-01 5172 1
1 1 1 42 ILE HA 5.85 . 4.18 0.56 2.8624e-03 5172 1
1 1 1 42 ILE HB 2.99 S 1.78 0.29 3.0139e-05 5172 1
1 1 1 42 ILE HG12 2.65 S 1.28 0.4 6.1480e-04 5172 1
1 1 1 42 ILE HG21 6.23 A 0.77 0.27 0.0000e+00 5172 1
1 1 1 42 ILE HG22 6.23 A 0.77 0.27 0.0000e+00 5172 1
1 1 1 42 ILE HG23 6.23 A 0.77 0.27 0.0000e+00 5172 1
1 1 1 42 ILE HD11 0.89 . 0.68 0.29 4.6898e-01 5172 1
1 1 1 42 ILE HD12 0.89 . 0.68 0.29 4.6898e-01 5172 1
1 1 1 42 ILE HD13 0.89 . 0.68 0.29 4.6898e-01 5172 1
1 1 1 42 ILE N 121.14 . 121.46 4.28 9.4040e-01 5172 1
1 1 1 46 GLY H 10.52 S 8.33 0.65 7.5378e-04 5172 1
1 1 1 46 GLY HA2 8.64 A 3.97 0.37 1.6048e-36 5172 1
1 1 1 46 GLY HA3 6.88 A 3.9 0.37 8.0096e-16 5172 1
1 1 1 46 GLY N 114.09 . 109.67 3.87 2.5340e-01 5172 1
1 1 1 47 GLN H 11.57 S 8.22 0.59 1.3631e-08 5172 1
1 1 1 47 GLN HA 5.78 S 4.27 0.44 5.9955e-04 5172 1
1 1 1 47 GLN HB2 4.80 A 2.05 0.25 3.8213e-28 5172 1
1 1 1 47 GLN HB3 4.73 A 2.02 0.28 3.7188e-22 5172 1
1 1 1 47 GLN HG2 2.95 . 2.32 0.27 1.9631e-02 5172 1
1 1 1 47 GLN HG3 3.03 . 2.29 0.29 1.0719e-02 5172 1
1 1 1 47 GLN HE21 8.55 . 7.24 0.45 3.6015e-03 5172 1
1 1 1 47 GLN HE22 6.86 . 7.02 0.44 7.1613e-01 5172 1
1 1 1 47 GLN N 118.05 . 119.89 3.6 6.0927e-01 5172 1
1 1 1 47 GLN NE2 111.42 . 111.87 1.72 7.9361e-01 5172 1
1 1 1 50 MET H 9.22 . 8.26 0.6 1.0960e-01 5172 1
1 1 1 50 MET HA 1.80 S 4.41 0.48 5.4033e-08 5172 1
1 1 1 50 MET HB2 -0.30 S 2.03 0.34 7.2347e-12 5172 1
1 1 1 50 MET HB3 12.39 A 1.99 0.34 0.0000e+00 5172 1
1 1 1 50 MET HG2 -1.10 A 2.42 0.35 8.5442e-24 5172 1
1 1 1 50 MET HG3 -24.70 A 2.39 0.38 0.0000e+00 5172 1
1 1 1 50 MET HE1 -12.23 A 1.89 0.46 0.0000e+00 5172 1
1 1 1 50 MET HE2 -12.23 A 1.89 0.46 0.0000e+00 5172 1
1 1 1 50 MET HE3 -12.23 A 1.89 0.46 0.0000e+00 5172 1
1 1 1 50 MET N 122.98 . 120.09 3.57 4.1821e-01 5172 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5172
_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 5172 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 5172 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 5172 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5172
_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_