data_AVS_bmrb_pdb_report_15629
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 15629
_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 1 CHR UNSUPPORTED . . . . . . . 15629 1
1 1 1 3 ARG Anomalous Suspicious Consistent Suspicious Anomalous Duplicate . . 15629 1
1 1 1 5 OHO UNSUPPORTED . . . . . . . 15629 1
1 1 1 6 LYS Anomalous Consistent Consistent Unknown Duplicate Anomalous . . 15629 1
1 1 1 7 OHO UNSUPPORTED . . . . . . . 15629 1
1 1 2 1 GA UNSUPPORTED . . . . . . . 15629 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 3 ARG C 177.60 D 176.41 2.03 5.5774e-01 15629 1
1 1 1 3 ARG CA 55.70 D 56.77 2.31 6.4322e-01 15629 1
1 1 1 3 ARG CB 29.80 D 30.7 1.83 6.2286e-01 15629 1
1 1 1 3 ARG CG 26.50 D 27.21 1.2 5.5407e-01 15629 1
1 1 1 3 ARG CD 41.70 D 43.16 0.88 9.7097e-02 15629 1
1 1 1 3 ARG CZ 180.80 A 159.97 2.95 1.6529e-12 15629 1
1 1 1 3 ARG H 8.18 D 8.24 0.61 9.2165e-01 15629 1
1 1 1 3 ARG HA 4.26 D 4.3 0.46 9.3071e-01 15629 1
1 1 1 3 ARG HB2 1.81 D 1.79 0.27 9.4095e-01 15629 1
1 1 1 3 ARG HB3 1.81 D 1.76 0.28 8.5827e-01 15629 1
1 1 1 3 ARG HG2 0.92 D 1.57 0.27 1.6066e-02 15629 1
1 1 1 3 ARG HG3 0.66 D 1.54 0.29 2.4095e-03 15629 1
1 1 1 3 ARG HD2 2.58 D 3.12 0.24 2.4449e-02 15629 1
1 1 1 3 ARG HD3 2.19 S 3.1 0.26 4.6526e-04 15629 1
1 1 1 3 ARG HE 6.55 D 7.4 0.63 1.7727e-01 15629 1
1 1 1 3 ARG N 117.63 D 120.8 3.68 3.8901e-01 15629 1
1 1 1 3 ARG NE 83.93 D 84.63 1.68 6.7692e-01 15629 1
1 1 1 6 LYS CA 55.90 D 56.95 2.2 6.3317e-01 15629 1
1 1 1 6 LYS CB 31.10 D 32.79 1.78 3.4240e-01 15629 1
1 1 1 6 LYS CG 23.30 D 24.89 1.13 1.5940e-01 15629 1
1 1 1 6 LYS CD 28.20 D 28.96 1.08 4.8162e-01 15629 1
1 1 1 6 LYS CE 40.60 D 41.89 0.82 1.1568e-01 15629 1
1 1 1 6 LYS H 8.73 D 8.19 0.6 3.6812e-01 15629 1
1 1 1 6 LYS HA 4.09 D 4.27 0.44 6.8247e-01 15629 1
1 1 1 6 LYS HB2 1.89 D 1.78 0.25 6.5994e-01 15629 1
1 1 1 6 LYS HB3 1.81 D 1.74 0.27 7.9544e-01 15629 1
1 1 1 6 LYS HG2 1.30 D 1.37 0.26 7.8775e-01 15629 1
1 1 1 6 LYS HG3 1.30 D 1.35 0.28 8.5827e-01 15629 1
1 1 1 6 LYS HD2 1.65 D 1.61 0.22 8.5573e-01 15629 1
1 1 1 6 LYS HD3 1.59 D 1.6 0.22 9.6375e-01 15629 1
1 1 1 6 LYS HE2 3.48 D 2.92 0.19 3.2049e-03 15629 1
1 1 1 6 LYS HE3 3.03 D 2.91 0.2 5.4851e-01 15629 1
1 1 1 6 LYS HZ1 7.59 U . 0 . 15629 1
1 1 1 6 LYS HZ2 7.59 U . 0 . 15629 1
1 1 1 6 LYS HZ3 7.59 U . 0 . 15629 1
1 1 1 6 LYS N 123.26 D 121.05 3.77 5.5774e-01 15629 1
1 1 1 6 LYS NZ 118.45 A 33.81 2.81 0.0000e+00 15629 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 3 ARG CYS 0.99 15629 1
1 1 1 6 LYS CYS 0.66 15629 1
1 1 1 6 LYS LYS 0.26 15629 1
1 1 1 6 LYS ARG 0.04 15629 1
1 1 1 6 LYS ALA 0.02 15629 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 15629
_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 15629 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 15629 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 15629 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 15629
_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_