data_AVS_bmrb_pdb_report_11227
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11227
_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 28 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11227 1
1 1 1 28 TRP . . . . . . "HE1 > HZ3" 0.9924 11227 1
1 1 1 82 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 11227 1
1 1 1 82 ARG . . . . . . "HD3 > HG2" 0.9974 11227 1
1 1 1 82 ARG . . . . . . "HD3 > HG3" 0.9982 11227 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 28 TRP C 173.987 . 176.1 1.89 2.6357e-01 11227 1
1 1 1 28 TRP CA 55.940 . 57.71 2.65 5.0418e-01 11227 1
1 1 1 28 TRP CB 30.353 . 30.16 2.19 9.2978e-01 11227 1
1 1 1 28 TRP CD1 127.122 . 126.16 1.76 5.8466e-01 11227 1
1 1 1 28 TRP CE3 118.400 . 120.38 1.5 1.8683e-01 11227 1
1 1 1 28 TRP CZ2 114.639 . 114.19 1.09 6.8039e-01 11227 1
1 1 1 28 TRP CZ3 120.456 . 121.57 1.76 5.2676e-01 11227 1
1 1 1 28 TRP CH2 123.591 . 123.75 1.34 9.0555e-01 11227 1
1 1 1 28 TRP H 6.943 . 8.35 0.84 9.3934e-02 11227 1
1 1 1 28 TRP HA 5.246 . 4.74 0.55 3.5757e-01 11227 1
1 1 1 28 TRP HB2 3.255 . 3.22 0.36 9.2255e-01 11227 1
1 1 1 28 TRP HB3 2.930 . 3.18 0.36 4.8740e-01 11227 1
1 1 1 28 TRP HD1 6.886 . 7.16 0.34 4.2031e-01 11227 1
1 1 1 28 TRP HE1 5.964 A 10.13 0.53 3.8298e-15 11227 1
1 1 1 28 TRP HE3 6.794 . 7.17 1.03 7.1507e-01 11227 1
1 1 1 28 TRP HZ2 6.767 . 7.14 0.89 6.7514e-01 11227 1
1 1 1 28 TRP HZ3 6.472 . 6.68 1.02 8.3841e-01 11227 1
1 1 1 28 TRP HH2 6.523 . 6.82 0.94 7.5203e-01 11227 1
1 1 1 28 TRP N 114.480 . 121.87 4.58 1.0663e-01 11227 1
1 1 1 28 TRP NE1 124.526 . 129.48 2.56 5.2971e-02 11227 1
1 1 1 82 ARG C 173.228 . 176.49 2.16 1.3100e-01 11227 1
1 1 1 82 ARG CA 53.427 . 56.95 2.41 1.4379e-01 11227 1
1 1 1 82 ARG CB 33.773 . 30.66 1.77 7.8619e-02 11227 1
1 1 1 82 ARG CG 25.208 . 27.31 1.65 2.0268e-01 11227 1
1 1 1 82 ARG CD 43.644 . 43.1 1.1 6.2092e-01 11227 1
1 1 1 82 ARG H 9.028 . 8.24 0.6 1.8907e-01 11227 1
1 1 1 82 ARG HA 5.035 . 4.27 0.44 8.2099e-02 11227 1
1 1 1 82 ARG HB2 1.482 . 1.79 0.28 2.7133e-01 11227 1
1 1 1 82 ARG HB3 0.583 S 1.78 0.28 1.9114e-05 11227 1
1 1 1 82 ARG HG2 1.126 . 1.58 0.27 9.2669e-02 11227 1
1 1 1 82 ARG HG3 1.086 . 1.58 0.27 6.7306e-02 11227 1
1 1 1 82 ARG HD2 2.425 . 3.13 0.23 2.1751e-03 11227 1
1 1 1 82 ARG HD3 0.899 A 3.13 0.22 3.6370e-24 11227 1
1 1 1 82 ARG HE 6.141 . 7.32 0.52 2.3371e-02 11227 1
1 1 1 82 ARG N 122.706 . 120.61 3.9 5.9097e-01 11227 1
1 1 1 82 ARG NE 83.726 . 89.8 12.83 6.3591e-01 11227 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 28 TRP TRP 0.94 11227 1
1 1 1 28 TRP HIS 0.05 11227 1
1 1 1 82 ARG GLY 0.42 11227 1
1 1 1 82 ARG LYS 0.33 11227 1
1 1 1 82 ARG ARG 0.23 11227 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11227
_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 11227 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11227 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11227 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11227
_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_