data_AVS_bmrb_pdb_report_11224
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11224
_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 37 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11224 1
1 1 1 57 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11224 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 37 LYS C 175.669 . 176.46 2.05 6.9960e-01 11224 1
1 1 1 37 LYS CA 55.619 . 56.84 2.25 5.8736e-01 11224 1
1 1 1 37 LYS CB 31.834 . 32.83 1.88 5.9626e-01 11224 1
1 1 1 37 LYS CG 24.802 . 24.91 1.31 9.3429e-01 11224 1
1 1 1 37 LYS CD 29.905 . 28.78 1.39 4.1831e-01 11224 1
1 1 1 37 LYS CE 41.408 . 41.78 0.98 7.0425e-01 11224 1
1 1 1 37 LYS H 8.382 . 8.22 0.64 8.0017e-01 11224 1
1 1 1 37 LYS HA 2.889 . 4.28 0.45 1.9941e-03 11224 1
1 1 1 37 LYS HB2 1.265 . 1.79 0.25 3.5729e-02 11224 1
1 1 1 37 LYS HB3 0.876 S 1.78 0.26 5.0720e-04 11224 1
1 1 1 37 LYS HG2 -1.180 A 1.38 0.27 2.5070e-21 11224 1
1 1 1 37 LYS HG3 0.522 . 1.37 0.29 3.4541e-03 11224 1
1 1 1 37 LYS HD2 0.970 . 1.61 0.25 1.0467e-02 11224 1
1 1 1 37 LYS HD3 1.179 . 1.61 0.25 8.4708e-02 11224 1
1 1 1 37 LYS HE2 2.072 S 2.93 0.2 1.7867e-05 11224 1
1 1 1 37 LYS HE3 2.294 . 2.93 0.2 1.4728e-03 11224 1
1 1 1 37 LYS N 127.425 . 121.16 4.11 1.2743e-01 11224 1
1 1 1 57 SER C 174.547 . 174.53 1.73 9.9216e-01 11224 1
1 1 1 57 SER CA 60.702 . 58.57 2.12 3.1458e-01 11224 1
1 1 1 57 SER CB 60.459 . 63.8 1.57 3.3335e-02 11224 1
1 1 1 57 SER H 7.850 . 8.29 0.62 4.7790e-01 11224 1
1 1 1 57 SER HA 2.732 S 4.51 0.43 3.5513e-05 11224 1
1 1 1 57 SER HB2 1.628 S 3.88 0.29 8.1313e-15 11224 1
1 1 1 57 SER HB3 1.254 A 3.87 0.31 3.2086e-17 11224 1
1 1 1 57 SER N 120.966 . 116.3 3.95 2.3750e-01 11224 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 37 LYS LYS 0.45 11224 1
1 1 1 37 LYS CYS 0.4 11224 1
1 1 1 37 LYS ARG 0.13 11224 1
1 1 1 57 SER SER 0.99 11224 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11224
_Software.ID 1
_Software.Name "AutoPeak - validate_assignments"
_Software.Version 1.4
_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 11224 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11224 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11224 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11224
_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_