data_AVS_bmrb_pdb_report_11472
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11472
_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 93 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 11472 1
1 1 1 93 LYS . . . . . . "HE3 > HB3" 0.9974 11472 1
1 1 1 93 LYS . . . . . . "HE3 > HD3" 0.9989 11472 1
1 1 1 94 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11472 1
1 1 2 1 ATP UNSUPPORTED . . . . . . . 11472 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 93 LYS C 171.682 . 176.64 2 1.3175e-02 11472 1
1 1 1 93 LYS CA 55.445 . 56.95 2.2 4.9392e-01 11472 1
1 1 1 93 LYS CB 35.828 . 32.79 1.78 8.7870e-02 11472 1
1 1 1 93 LYS CG 24.302 . 24.89 1.13 6.0282e-01 11472 1
1 1 1 93 LYS CD 29.220 . 28.96 1.08 8.0976e-01 11472 1
1 1 1 93 LYS CE 40.856 . 41.89 0.82 2.0732e-01 11472 1
1 1 1 93 LYS H 9.224 . 8.19 0.6 8.4828e-02 11472 1
1 1 1 93 LYS HA 4.535 . 4.27 0.44 5.4699e-01 11472 1
1 1 1 93 LYS HB2 1.225 . 1.78 0.25 2.6419e-02 11472 1
1 1 1 93 LYS HB3 1.164 . 1.74 0.27 3.2897e-02 11472 1
1 1 1 93 LYS HG2 0.245 S 1.37 0.26 1.5121e-05 11472 1
1 1 1 93 LYS HG3 0.513 . 1.35 0.28 2.7963e-03 11472 1
1 1 1 93 LYS HD2 0.076 S 1.61 0.22 3.1085e-12 11472 1
1 1 1 93 LYS HD3 0.635 S 1.6 0.22 1.1526e-05 11472 1
1 1 1 93 LYS HE2 1.284 S 2.92 0.19 7.2726e-18 11472 1
1 1 1 93 LYS HE3 0.567 A 2.91 0.2 1.0679e-31 11472 1
1 1 1 93 LYS N 118.523 . 121.05 3.77 5.0267e-01 11472 1
1 1 1 94 ARG C 175.362 . 176.41 2.03 6.0568e-01 11472 1
1 1 1 94 ARG CA 53.642 . 56.77 2.31 1.7570e-01 11472 1
1 1 1 94 ARG CB 30.388 . 30.7 1.83 8.6462e-01 11472 1
1 1 1 94 ARG CG 27.693 . 27.21 1.2 6.8732e-01 11472 1
1 1 1 94 ARG CD 42.464 . 43.16 0.88 4.2900e-01 11472 1
1 1 1 94 ARG H 7.966 . 8.24 0.61 6.5330e-01 11472 1
1 1 1 94 ARG HA 4.383 . 4.3 0.46 8.5681e-01 11472 1
1 1 1 94 ARG HB2 0.425 S 1.79 0.27 4.2914e-07 11472 1
1 1 1 94 ARG HB3 -1.064 A 1.76 0.28 6.3899e-24 11472 1
1 1 1 94 ARG HG2 -0.319 S 1.57 0.27 2.6282e-12 11472 1
1 1 1 94 ARG HG3 0.358 S 1.54 0.29 4.5844e-05 11472 1
1 1 1 94 ARG HD2 1.644 S 3.12 0.24 7.7483e-10 11472 1
1 1 1 94 ARG HD3 1.737 S 3.1 0.26 1.5858e-07 11472 1
1 1 1 94 ARG N 124.609 . 120.8 3.68 3.0064e-01 11472 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 93 LYS LYS 0.95 11472 1
1 1 1 93 LYS ARG 0.02 11472 1
1 1 1 93 LYS ALA 0.01 11472 1
1 1 1 94 ARG ARG 0.71 11472 1
1 1 1 94 ARG LYS 0.23 11472 1
1 1 1 94 ARG GLY 0.03 11472 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11472
_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 11472 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11472 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11472 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11472
_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_