data_AVS_bmrb_pdb_report_11152
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11152
_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 38 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11152 1
1 1 1 38 TRP . . . . . . "HE1 > HZ3" 0.9924 11152 1
1 1 1 93 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11152 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 38 TRP C 173.491 . 176.1 1.89 1.6746e-01 11152 1
1 1 1 38 TRP CA 56.141 . 57.71 2.65 5.5380e-01 11152 1
1 1 1 38 TRP CB 30.247 . 30.16 2.19 9.6831e-01 11152 1
1 1 1 38 TRP CD1 124.381 . 126.16 1.76 3.1211e-01 11152 1
1 1 1 38 TRP CE3 120.263 . 120.38 1.5 9.3783e-01 11152 1
1 1 1 38 TRP CZ2 113.652 . 114.19 1.09 6.2160e-01 11152 1
1 1 1 38 TRP CZ3 121.426 . 121.57 1.76 9.3479e-01 11152 1
1 1 1 38 TRP CH2 123.149 . 123.75 1.34 6.5379e-01 11152 1
1 1 1 38 TRP H 7.813 . 8.35 0.84 5.2264e-01 11152 1
1 1 1 38 TRP HA 4.982 . 4.74 0.55 6.5994e-01 11152 1
1 1 1 38 TRP HB2 3.266 . 3.22 0.36 8.9833e-01 11152 1
1 1 1 38 TRP HB3 2.918 . 3.18 0.36 4.6675e-01 11152 1
1 1 1 38 TRP HD1 6.536 . 7.16 0.34 6.6462e-02 11152 1
1 1 1 38 TRP HE1 6.081 A 10.13 0.53 2.1786e-14 11152 1
1 1 1 38 TRP HE3 6.801 . 7.17 1.03 7.2015e-01 11152 1
1 1 1 38 TRP HZ2 6.637 . 7.14 0.89 5.7196e-01 11152 1
1 1 1 38 TRP HZ3 6.560 . 6.68 1.02 9.0635e-01 11152 1
1 1 1 38 TRP HH2 6.466 . 6.82 0.94 7.0647e-01 11152 1
1 1 1 38 TRP N 118.610 . 121.87 4.58 4.7659e-01 11152 1
1 1 1 38 TRP NE1 123.557 . 129.48 2.56 2.0686e-02 11152 1
1 1 1 93 GLN C 175.199 . 176.39 1.96 5.4342e-01 11152 1
1 1 1 93 GLN CA 53.640 . 56.62 2.19 1.7360e-01 11152 1
1 1 1 93 GLN CB 29.982 . 29.1 1.97 6.5436e-01 11152 1
1 1 1 93 GLN CG 32.325 . 33.72 1.1 2.0473e-01 11152 1
1 1 1 93 GLN H 8.065 . 8.22 0.62 8.0259e-01 11152 1
1 1 1 93 GLN HA 4.411 . 4.28 0.44 7.6591e-01 11152 1
1 1 1 93 GLN HB2 0.546 S 2.05 0.28 7.8115e-08 11152 1
1 1 1 93 GLN HB3 -0.350 A 2.04 0.29 1.7024e-16 11152 1
1 1 1 93 GLN HG2 1.541 . 2.32 0.29 7.2268e-03 11152 1
1 1 1 93 GLN HG3 0.556 S 2.32 0.29 1.1813e-09 11152 1
1 1 1 93 GLN HE21 6.321 . 7.17 0.46 6.4943e-02 11152 1
1 1 1 93 GLN HE22 6.538 . 7.07 0.49 2.7761e-01 11152 1
1 1 1 93 GLN N 119.857 . 119.92 4.01 9.8747e-01 11152 1
1 1 1 93 GLN NE2 109.593 . 111.81 2.2 3.1359e-01 11152 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 38 TRP TRP 0.54 11152 1
1 1 1 38 TRP CYS 0.45 11152 1
1 1 1 93 GLN CYS 0.52 11152 1
1 1 1 93 GLN GLN 0.3 11152 1
1 1 1 93 GLN ARG 0.14 11152 1
1 1 1 93 GLN GLU 0.03 11152 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11152
_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 11152 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11152 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11152 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11152
_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_