data_AVS_bmrb_pdb_report_11111
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11111
_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 41 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11111 1
1 1 1 41 TRP . . . . . . "HE1 > HZ3" 0.9924 11111 1
1 1 1 59 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11111 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 41 TRP C 172.630 . 176.1 1.89 6.6361e-02 11111 1
1 1 1 41 TRP CA 57.314 . 57.71 2.65 8.8121e-01 11111 1
1 1 1 41 TRP CB 30.719 . 30.16 2.19 7.9853e-01 11111 1
1 1 1 41 TRP CD1 125.084 . 126.16 1.76 5.4096e-01 11111 1
1 1 1 41 TRP CE3 121.025 . 120.38 1.5 6.6720e-01 11111 1
1 1 1 41 TRP CZ2 114.475 . 114.19 1.09 7.9373e-01 11111 1
1 1 1 41 TRP CZ3 120.725 . 121.57 1.76 6.3115e-01 11111 1
1 1 1 41 TRP CH2 122.823 . 123.75 1.34 4.8907e-01 11111 1
1 1 1 41 TRP H 7.610 . 8.35 0.84 3.7834e-01 11111 1
1 1 1 41 TRP HA 5.000 . 4.74 0.55 6.3641e-01 11111 1
1 1 1 41 TRP HB2 3.010 . 3.22 0.36 5.5967e-01 11111 1
1 1 1 41 TRP HB3 3.391 . 3.18 0.36 5.5780e-01 11111 1
1 1 1 41 TRP HD1 6.396 . 7.16 0.34 2.4636e-02 11111 1
1 1 1 41 TRP HE1 6.028 A 10.13 0.53 9.9712e-15 11111 1
1 1 1 41 TRP HE3 6.794 . 7.17 1.03 7.1507e-01 11111 1
1 1 1 41 TRP HZ2 6.920 . 7.14 0.89 8.0476e-01 11111 1
1 1 1 41 TRP HZ3 6.522 . 6.68 1.02 8.7690e-01 11111 1
1 1 1 41 TRP HH2 6.556 . 6.82 0.94 7.7882e-01 11111 1
1 1 1 41 TRP N 116.840 . 121.87 4.58 2.7209e-01 11111 1
1 1 1 41 TRP NE1 124.576 . 129.48 2.56 5.5413e-02 11111 1
1 1 1 59 SER C 174.084 . 174.53 1.73 7.9656e-01 11111 1
1 1 1 59 SER CA 55.311 . 58.57 2.12 1.2423e-01 11111 1
1 1 1 59 SER CB 63.889 . 63.8 1.57 9.5479e-01 11111 1
1 1 1 59 SER H 7.998 . 8.29 0.62 6.3766e-01 11111 1
1 1 1 59 SER HA 4.598 . 4.51 0.43 8.3784e-01 11111 1
1 1 1 59 SER HB2 2.419 S 3.88 0.29 4.7059e-07 11111 1
1 1 1 59 SER HB3 1.246 A 3.87 0.31 2.5722e-17 11111 1
1 1 1 59 SER N 111.764 . 116.3 3.95 2.5082e-01 11111 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 41 TRP TRP 0.98 11111 1
1 1 1 41 TRP HIS 0.01 11111 1
1 1 1 59 SER SER 0.99 11111 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11111
_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 11111 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11111 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11111 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11111
_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_