data_AVS_bmrb_pdb_report_11128
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 11128
_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 29 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HZ3" 0.9924 11128 1
1 1 1 49 ARG Anomalous Consistent Suspicious Anomalous Suspicious Consistent "HD3 > HB2" 0.9950 11128 1
1 1 1 49 ARG . . . . . . "HD3 > HB3" 0.9958 11128 1
1 1 1 49 ARG . . . . . . "HD3 > HG2" 0.9974 11128 1
1 1 1 49 ARG . . . . . . "HD3 > HG3" 0.9982 11128 1
1 1 1 86 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11128 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 29 TRP C 171.036 . 176.1 1.89 7.3762e-03 11128 1
1 1 1 29 TRP CA 53.968 . 57.71 2.65 1.5793e-01 11128 1
1 1 1 29 TRP CB 30.710 . 30.16 2.19 8.0170e-01 11128 1
1 1 1 29 TRP CD1 121.242 . 126.16 1.76 5.2009e-03 11128 1
1 1 1 29 TRP CE3 118.509 . 120.38 1.5 2.1228e-01 11128 1
1 1 1 29 TRP CZ2 112.265 . 114.19 1.09 7.7387e-02 11128 1
1 1 1 29 TRP CZ3 118.390 . 121.57 1.76 7.0791e-02 11128 1
1 1 1 29 TRP CH2 121.556 . 123.75 1.34 1.0156e-01 11128 1
1 1 1 29 TRP H 7.652 . 8.35 0.84 4.0600e-01 11128 1
1 1 1 29 TRP HA 5.604 . 4.74 0.55 1.1620e-01 11128 1
1 1 1 29 TRP HB2 3.168 . 3.22 0.36 8.8515e-01 11128 1
1 1 1 29 TRP HB3 2.933 . 3.18 0.36 4.9264e-01 11128 1
1 1 1 29 TRP HD1 6.125 . 7.16 0.34 2.3336e-03 11128 1
1 1 1 29 TRP HE1 6.263 A 10.13 0.53 2.9595e-13 11128 1
1 1 1 29 TRP HE3 6.842 . 7.17 1.03 7.5015e-01 11128 1
1 1 1 29 TRP HZ2 6.551 . 7.14 0.89 5.0810e-01 11128 1
1 1 1 29 TRP HZ3 6.587 . 6.68 1.02 9.2735e-01 11128 1
1 1 1 29 TRP HH2 6.405 . 6.82 0.94 6.5886e-01 11128 1
1 1 1 29 TRP N 115.940 . 121.87 4.58 1.9540e-01 11128 1
1 1 1 29 TRP NE1 125.061 . 129.48 2.56 8.4317e-02 11128 1
1 1 1 49 ARG C 169.168 S 176.49 2.16 6.9940e-04 11128 1
1 1 1 49 ARG CA 51.252 . 56.95 2.41 1.8063e-02 11128 1
1 1 1 49 ARG CB 29.850 . 30.66 1.77 6.4722e-01 11128 1
1 1 1 49 ARG CG 22.278 . 27.31 1.65 2.2907e-03 11128 1
1 1 1 49 ARG CD 40.578 . 43.1 1.1 2.1864e-02 11128 1
1 1 1 49 ARG H 8.813 . 8.24 0.6 3.3958e-01 11128 1
1 1 1 49 ARG HA 5.213 . 4.27 0.44 3.2099e-02 11128 1
1 1 1 49 ARG HB2 1.273 . 1.79 0.28 6.4830e-02 11128 1
1 1 1 49 ARG HB3 1.340 . 1.78 0.28 1.1608e-01 11128 1
1 1 1 49 ARG HG2 1.136 . 1.58 0.27 1.0008e-01 11128 1
1 1 1 49 ARG HG3 1.250 . 1.58 0.27 2.2162e-01 11128 1
1 1 1 49 ARG HD2 2.365 S 3.13 0.23 8.8074e-04 11128 1
1 1 1 49 ARG HD3 1.096 A 3.13 0.22 2.3424e-20 11128 1
1 1 1 49 ARG HE 7.206 . 7.32 0.52 8.2647e-01 11128 1
1 1 1 49 ARG N 119.193 . 120.61 3.9 7.1636e-01 11128 1
1 1 1 49 ARG NE 85.695 . 89.8 12.83 7.4900e-01 11128 1
1 1 1 86 MET C 172.169 . 176.3 2.13 5.2448e-02 11128 1
1 1 1 86 MET CA 53.225 . 56.16 2.34 2.0974e-01 11128 1
1 1 1 86 MET CB 37.024 . 32.9 2.23 6.4411e-02 11128 1
1 1 1 86 MET CG 27.777 . 32.07 1.45 3.0695e-03 11128 1
1 1 1 86 MET CE 11.949 . 17.21 3.42 1.2397e-01 11128 1
1 1 1 86 MET H 9.280 . 8.26 0.6 8.9131e-02 11128 1
1 1 1 86 MET HA 5.846 . 4.39 0.46 1.5497e-03 11128 1
1 1 1 86 MET HB2 1.973 . 2.03 0.38 8.8076e-01 11128 1
1 1 1 86 MET HB3 1.680 . 2.01 0.36 3.5932e-01 11128 1
1 1 1 86 MET HG2 2.209 . 2.44 0.36 5.2109e-01 11128 1
1 1 1 86 MET HG3 1.730 . 2.41 0.4 8.9131e-02 11128 1
1 1 1 86 MET HE1 -0.325 A 1.86 0.47 3.3365e-06 11128 1
1 1 1 86 MET HE2 -0.325 A 1.86 0.47 3.3365e-06 11128 1
1 1 1 86 MET HE3 -0.325 A 1.86 0.47 3.3365e-06 11128 1
1 1 1 86 MET N 115.729 . 120.1 3.88 2.5993e-01 11128 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 29 TRP CYS 0.99 11128 1
1 1 1 49 ARG CYS 0.5 11128 1
1 1 1 49 ARG ALA 0.38 11128 1
1 1 1 49 ARG LEU 0.05 11128 1
1 1 1 49 ARG LYS 0.04 11128 1
1 1 1 86 MET CYS 0.91 11128 1
1 1 1 86 MET ILE 0.07 11128 1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 11128
_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 11128 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"validate protein chemical shift assignments" 11128 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $AVS_citation 11128 1
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 11128
_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_