data_AVS_bmrb_pdb_report_11126
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11126
_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 35 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11126 1
1 1 1 93 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11126 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 35 TRP C 174.182 . 176.1 1.89 3.1019e-01 11126 1
1 1 1 35 TRP CA 55.017 . 57.71 2.65 3.0952e-01 11126 1
1 1 1 35 TRP CB 27.316 . 30.16 2.19 1.9407e-01 11126 1
1 1 1 35 TRP CD1 124.126 . 126.16 1.76 2.4781e-01 11126 1
1 1 1 35 TRP CE3 119.083 . 120.38 1.5 3.8722e-01 11126 1
1 1 1 35 TRP CZ2 110.997 A 114.19 1.09 3.3966e-03 11126 1
1 1 1 35 TRP CZ3 118.961 . 121.57 1.76 1.3824e-01 11126 1
1 1 1 35 TRP CH2 121.094 . 123.75 1.34 4.7469e-02 11126 1
1 1 1 35 TRP H 7.728 . 8.35 0.84 4.5901e-01 11126 1
1 1 1 35 TRP HA 4.143 . 4.74 0.55 2.7772e-01 11126 1
1 1 1 35 TRP HB2 2.765 . 3.22 0.36 2.0627e-01 11126 1
1 1 1 35 TRP HB3 3.318 . 3.18 0.36 7.0147e-01 11126 1
1 1 1 35 TRP HD1 6.784 . 7.16 0.34 2.6878e-01 11126 1
1 1 1 35 TRP HE1 10.174 . 10.13 0.53 9.3384e-01 11126 1
1 1 1 35 TRP HE3 5.598 . 7.17 1.03 1.2696e-01 11126 1
1 1 1 35 TRP HZ2 7.149 . 7.14 0.89 9.9193e-01 11126 1
1 1 1 35 TRP HZ3 6.002 . 6.68 1.02 5.0624e-01 11126 1
1 1 1 35 TRP HH2 6.938 . 6.82 0.94 9.0010e-01 11126 1
1 1 1 35 TRP N 118.947 . 121.87 4.58 5.2334e-01 11126 1
1 1 1 35 TRP NE1 128.379 . 129.48 2.56 6.6714e-01 11126 1
1 1 1 93 GLN C 169.610 A 176.39 1.96 5.4182e-04 11126 1
1 1 1 93 GLN CA 50.192 . 56.62 2.19 3.3338e-03 11126 1
1 1 1 93 GLN CB 26.777 . 29.1 1.97 2.3832e-01 11126 1
1 1 1 93 GLN CG 31.227 . 33.72 1.1 2.3429e-02 11126 1
1 1 1 93 GLN H 8.023 . 8.22 0.62 7.5068e-01 11126 1
1 1 1 93 GLN HA 4.745 . 4.28 0.44 2.9059e-01 11126 1
1 1 1 93 GLN HB2 1.866 . 2.05 0.28 5.1109e-01 11126 1
1 1 1 93 GLN HB3 2.014 . 2.04 0.29 9.2856e-01 11126 1
1 1 1 93 GLN HG2 2.210 . 2.32 0.29 7.0446e-01 11126 1
1 1 1 93 GLN HG3 2.210 . 2.32 0.29 7.0446e-01 11126 1
1 1 1 93 GLN HE21 7.483 . 7.17 0.46 4.9623e-01 11126 1
1 1 1 93 GLN HE22 6.769 . 7.07 0.49 5.3903e-01 11126 1
1 1 1 93 GLN N 114.968 . 119.92 4.01 2.1686e-01 11126 1
1 1 1 93 GLN NE2 111.513 . 111.81 2.2 8.9261e-01 11126 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 35 TRP CYS 0.98 11126 1
1 1 1 93 GLN PRO 0.86 11126 1
1 1 1 93 GLN CYS 0.08 11126 1
1 1 1 93 GLN ARG 0.03 11126 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11126
_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 11126 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11126 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11126 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11126
_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_