data_AVS_bmrb_pdb_report_25802
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 25802
_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 44 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25802 1
1 1 1 93 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 1.0000 25802 1
1 1 1 93 LYS . . . . . . "H > HE2" 1.0000 25802 1
1 1 1 93 LYS . . . . . . "H > HE3" 1.0000 25802 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 44 SER CA 55.267 . 58.72 2.07 9.5293e-02 25802 1
1 1 1 44 SER CB 64.704 . 63.8 1.48 5.4132e-01 25802 1
1 1 1 44 SER H 6.318 S 8.28 0.59 8.8284e-04 25802 1
1 1 1 44 SER HA 2.767 S 4.48 0.4 1.8481e-05 25802 1
1 1 1 44 SER HB2 3.166 . 3.88 0.25 4.2902e-03 25802 1
1 1 1 44 SER HB3 1.145 A 3.85 0.27 1.2638e-23 25802 1
1 1 1 44 SER N 116.040 . 116.28 3.52 9.4564e-01 25802 1
1 1 1 93 LYS C 175.884 . 176.64 2 7.0543e-01 25802 1
1 1 1 93 LYS CA 52.919 . 56.95 2.2 6.6911e-02 25802 1
1 1 1 93 LYS CB 30.853 . 32.79 1.78 2.7651e-01 25802 1
1 1 1 93 LYS CG 24.371 . 24.89 1.13 6.4602e-01 25802 1
1 1 1 93 LYS CD 28.523 . 28.96 1.08 6.8575e-01 25802 1
1 1 1 93 LYS CE 41.779 . 41.89 0.82 8.9232e-01 25802 1
1 1 1 93 LYS H 2.740 A 8.19 0.6 1.0530e-19 25802 1
1 1 1 93 LYS HA 3.812 . 4.27 0.44 2.9792e-01 25802 1
1 1 1 93 LYS HB2 -0.336 S 1.78 0.25 2.5836e-17 25802 1
1 1 1 93 LYS HB3 1.031 . 1.74 0.27 8.6414e-03 25802 1
1 1 1 93 LYS HG2 0.739 . 1.37 0.26 1.5227e-02 25802 1
1 1 1 93 LYS HG3 0.817 . 1.35 0.28 5.6966e-02 25802 1
1 1 1 93 LYS HD2 1.522 . 1.61 0.22 6.8916e-01 25802 1
1 1 1 93 LYS HD3 1.592 . 1.6 0.22 9.7099e-01 25802 1
1 1 1 93 LYS HE2 2.780 . 2.92 0.19 4.6122e-01 25802 1
1 1 1 93 LYS HE3 2.916 . 2.91 0.2 9.7607e-01 25802 1
1 1 1 93 LYS N 115.787 . 121.05 3.77 1.6271e-01 25802 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 44 SER SER 0.99 25802 1
1 1 1 93 LYS LYS 0.48 25802 1
1 1 1 93 LYS CYS 0.29 25802 1
1 1 1 93 LYS ARG 0.19 25802 1
1 1 1 93 LYS ALA 0.01 25802 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 25802
_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
25802
1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 25802 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 25802 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 25802
_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_