data_AVS_bmrb_pdb_report_4837
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 4837
_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 35 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4837 1
1 1 1 52 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4837 1
1 1 1 53 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4837 1
1 1 1 53 HIS . . . . . . "HA > HB2" 0.9926 4837 1
1 1 1 57 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4837 1
1 1 1 61 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4837 1
1 1 1 73 LEU Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9996 4837 1
1 1 1 94 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4837 1
1 1 1 95 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4837 1
1 1 1 95 HIS . . . . . . "HA > HB2" 0.9926 4837 1
1 1 1 95 HIS . . . . . . "HA > HB3" 0.9952 4837 1
1 1 1 96 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4837 1
1 1 1 98 ASP Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9995 4837 1
1 1 1 99 ILE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HG12" 0.9989 4837 1
1 1 1 108 GLU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4837 1
1 1 2 1 HEC_OX UNSUPPORTED . . . . . . . 4837 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 35 PHE H 7.57 . 8.36 0.72 2.7254e-01 4837 1
1 1 1 35 PHE HA 3.30 . 4.63 0.57 1.9631e-02 4837 1
1 1 1 35 PHE HB2 3.26 . 3 0.37 4.8224e-01 4837 1
1 1 1 35 PHE HB3 2.17 . 2.93 0.4 5.7433e-02 4837 1
1 1 1 35 PHE HD1 7.18 . 7.06 0.31 6.9868e-01 4837 1
1 1 1 35 PHE HD2 7.18 . 7.06 0.31 6.9868e-01 4837 1
1 1 1 35 PHE HE1 8.87 A 7.08 0.31 7.7323e-09 4837 1
1 1 1 35 PHE HE2 8.87 A 7.08 0.32 2.2222e-08 4837 1
1 1 1 35 PHE HZ 9.98 A 7 0.42 1.2913e-12 4837 1
1 1 1 52 CYS H 7.34 . 8.39 0.67 1.1708e-01 4837 1
1 1 1 52 CYS HA 6.63 A 4.66 0.55 3.4121e-04 4837 1
1 1 1 52 CYS HB2 4.47 S 2.96 0.44 5.9955e-04 4837 1
1 1 1 53 HIS H 12.81 A 8.24 0.68 1.8099e-11 4837 1
1 1 1 53 HIS HA 11.38 A 4.61 0.43 7.5294e-56 4837 1
1 1 1 53 HIS HB2 15.43 A 3.1 0.36 0.0000e+00 4837 1
1 1 1 53 HIS HB3 10.83 A 3.04 0.38 0.0000e+00 4837 1
1 1 1 53 HIS HD1 20.75 A 8.68 2.62 4.0877e-06 4837 1
1 1 1 57 PRO HA 6.90 A 4.4 0.33 3.5704e-14 4837 1
1 1 1 57 PRO HB2 2.98 . 2.08 0.35 1.0128e-02 4837 1
1 1 1 57 PRO HB3 2.54 . 2 0.36 1.3361e-01 4837 1
1 1 1 57 PRO HG2 1.91 . 1.93 0.31 9.4856e-01 4837 1
1 1 1 57 PRO HG3 1.80 . 1.9 0.33 7.6187e-01 4837 1
1 1 1 57 PRO HD2 4.43 . 3.65 0.35 2.5842e-02 4837 1
1 1 1 61 GLY H 10.59 S 8.33 0.65 5.0720e-04 4837 1
1 1 1 61 GLY HA2 6.48 A 3.97 0.37 1.1707e-11 4837 1
1 1 1 61 GLY HA3 6.10 S 3.9 0.37 2.7486e-09 4837 1
1 1 1 73 LEU H 9.12 . 8.23 0.65 1.7093e-01 4837 1
1 1 1 73 LEU HA 4.06 . 4.32 0.47 5.8013e-01 4837 1
1 1 1 73 LEU HB2 5.90 A 1.61 0.34 1.6879e-36 4837 1
1 1 1 73 LEU HB3 2.94 S 1.52 0.36 7.9985e-05 4837 1
1 1 1 73 LEU HG 1.45 . 1.51 0.33 8.5573e-01 4837 1
1 1 1 73 LEU HD11 -0.45 S 0.75 0.28 1.8215e-05 4837 1
1 1 1 73 LEU HD12 -0.45 S 0.75 0.28 1.8215e-05 4837 1
1 1 1 73 LEU HD13 -0.45 S 0.75 0.28 1.8215e-05 4837 1
1 1 1 73 LEU HD21 3.41 A 0.73 0.29 2.4334e-20 4837 1
1 1 1 73 LEU HD22 3.41 A 0.73 0.29 2.4334e-20 4837 1
1 1 1 73 LEU HD23 3.41 A 0.73 0.29 2.4334e-20 4837 1
1 1 1 94 LYS H 9.30 . 8.19 0.6 6.4314e-02 4837 1
1 1 1 94 LYS HA 5.37 . 4.27 0.44 1.2419e-02 4837 1
1 1 1 94 LYS HB2 3.58 S 1.78 0.25 6.0213e-13 4837 1
1 1 1 94 LYS HB3 3.27 S 1.74 0.27 1.4560e-08 4837 1
1 1 1 94 LYS HG2 3.26 A 1.37 0.26 3.6154e-13 4837 1
1 1 1 94 LYS HG3 2.68 S 1.35 0.28 2.0342e-06 4837 1
1 1 1 94 LYS HD2 2.57 S 1.61 0.22 1.2792e-05 4837 1
1 1 1 94 LYS HE2 3.71 S 2.92 0.19 3.2119e-05 4837 1
1 1 1 94 LYS HE3 3.71 S 2.91 0.2 6.3342e-05 4837 1
1 1 1 95 HIS H 12.26 S 8.24 0.68 3.3846e-09 4837 1
1 1 1 95 HIS HA 11.24 A 4.61 0.43 1.2273e-53 4837 1
1 1 1 95 HIS HB2 20.64 A 3.1 0.36 0.0000e+00 4837 1
1 1 1 95 HIS HB3 11.89 A 3.04 0.38 0.0000e+00 4837 1
1 1 1 96 CYS H 11.72 S 8.39 0.67 6.6901e-07 4837 1
1 1 1 96 CYS HA 5.61 . 4.66 0.55 8.4119e-02 4837 1
1 1 1 96 CYS HB2 5.19 A 2.96 0.44 4.0163e-07 4837 1
1 1 1 96 CYS HB3 4.31 . 2.89 0.46 2.0222e-03 4837 1
1 1 1 98 ASP H 10.59 S 8.31 0.58 8.4581e-05 4837 1
1 1 1 98 ASP HA 5.29 . 4.59 0.32 2.8706e-02 4837 1
1 1 1 98 ASP HB2 5.56 A 2.72 0.26 8.9414e-28 4837 1
1 1 1 98 ASP HB3 4.92 A 2.66 0.28 6.9480e-16 4837 1
1 1 1 99 ILE H 10.16 . 8.28 0.68 5.6974e-03 4837 1
1 1 1 99 ILE HA 4.00 . 4.18 0.56 7.4789e-01 4837 1
1 1 1 99 ILE HB 2.33 . 1.78 0.29 5.7887e-02 4837 1
1 1 1 99 ILE HG12 5.56 A 1.28 0.4 1.0178e-26 4837 1
1 1 1 99 ILE HG13 0.96 . 1.19 0.41 5.7481e-01 4837 1
1 1 1 99 ILE HG21 -1.49 A 0.77 0.27 5.7437e-17 4837 1
1 1 1 99 ILE HG22 -1.49 A 0.77 0.27 5.7437e-17 4837 1
1 1 1 99 ILE HG23 -1.49 A 0.77 0.27 5.7437e-17 4837 1
1 1 1 99 ILE HD11 -0.09 . 0.68 0.29 7.9268e-03 4837 1
1 1 1 99 ILE HD12 -0.09 . 0.68 0.29 7.9268e-03 4837 1
1 1 1 99 ILE HD13 -0.09 . 0.68 0.29 7.9268e-03 4837 1
1 1 1 108 GLU H 7.07 . 8.33 0.59 3.2713e-02 4837 1
1 1 1 108 GLU HA 3.37 . 4.25 0.41 3.1846e-02 4837 1
1 1 1 108 GLU HB2 1.82 . 2.02 0.21 3.4090e-01 4837 1
1 1 1 108 GLU HB3 1.70 . 1.99 0.23 2.0736e-01 4837 1
1 1 1 108 GLU HG2 1.48 S 2.27 0.21 1.6862e-04 4837 1
1 1 1 108 GLU HG3 0.07 A 2.25 0.22 3.8009e-23 4837 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 4837
_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 4837 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 4837 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 4837 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 4837
_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_