data_AVS_bmrb_pdb_report_5576
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5576
_AVS_report.ID 1
_AVS_report.Software_ID 1
_AVS_report.Software_label $AVS
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
5576 1 1 1 1 156 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952
5576 1 1 1 1 156 PHE . . . . . . "HA > HB3" 0.9955
5576 1 1 1 1 196 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . .
5576 1 1 1 1 206 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . .
stop_
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
5576 1 1 1 1 156 PHE CA 59.995 . 58.25 2.73 5.2270e-01
5576 1 1 1 1 156 PHE CB 37.660 . 39.95 2.04 2.6163e-01
5576 1 1 1 1 156 PHE CD1 132.137 . 131.38 1.38 5.8331e-01
5576 1 1 1 1 156 PHE CE1 130.739 . 130.48 1.29 8.4087e-01
5576 1 1 1 1 156 PHE CZ 128.875 . 129.11 1.68 8.8875e-01
5576 1 1 1 1 156 PHE H 8.388 . 8.42 0.74 9.6551e-01
5576 1 1 1 1 156 PHE HA 2.571 M 4.62 0.58 4.1125e-04
5576 1 1 1 1 156 PHE HB2 2.682 . 2.99 0.37 4.0517e-01
5576 1 1 1 1 156 PHE HB3 3.357 . 2.97 0.38 3.0848e-01
5576 1 1 1 1 156 PHE HD1 6.788 . 6.91 0.82 8.8173e-01
5576 1 1 1 1 156 PHE HE1 6.890 . 6.95 0.82 9.4167e-01
5576 1 1 1 1 156 PHE HZ 6.558 . 6.92 0.8 6.5091e-01
5576 1 1 1 1 156 PHE N 122.265 . 120.69 4.18 7.0633e-01
5576 1 1 1 1 196 PHE CA 53.198 . 58.25 2.73 6.4235e-02
5576 1 1 1 1 196 PHE CB 38.221 . 39.95 2.04 3.9669e-01
5576 1 1 1 1 196 PHE CD1 134.235 M 131.38 1.38 3.8561e-02
5576 1 1 1 1 196 PHE CE1 130.739 . 130.48 1.29 8.4087e-01
5576 1 1 1 1 196 PHE CZ 128.176 . 129.11 1.68 5.7824e-01
5576 1 1 1 1 196 PHE H 6.798 . 8.42 0.74 2.8387e-02
5576 1 1 1 1 196 PHE HA 5.213 . 4.62 0.58 3.0659e-01
5576 1 1 1 1 196 PHE HB2 2.700 . 2.99 0.37 4.3317e-01
5576 1 1 1 1 196 PHE HB3 2.970 . 2.97 0.38 1.0000e+00
5576 1 1 1 1 196 PHE HD1 7.359 . 6.91 0.82 5.8399e-01
5576 1 1 1 1 196 PHE HE1 7.029 . 6.95 0.82 9.2325e-01
5576 1 1 1 1 196 PHE HZ 6.883 . 6.92 0.8 9.6311e-01
5576 1 1 1 1 196 PHE N 114.844 . 120.69 4.18 1.6194e-01
5576 1 1 1 1 206 LEU CA 53.003 . 55.65 2.21 2.3102e-01
5576 1 1 1 1 206 LEU CB 45.040 . 42.37 1.86 1.5115e-01
5576 1 1 1 1 206 LEU CG 26.978 . 26.77 1.25 8.6784e-01
5576 1 1 1 1 206 LEU CD1 24.259 . 24.73 1.71 7.8298e-01
5576 1 1 1 1 206 LEU CD2 24.065 . 24.1 1.78 9.8431e-01
5576 1 1 1 1 206 LEU H 9.692 . 8.22 0.65 2.3536e-02
5576 1 1 1 1 206 LEU HA 6.173 M 4.32 0.47 8.0619e-05
5576 1 1 1 1 206 LEU HB2 1.520 . 1.63 0.34 7.4629e-01
5576 1 1 1 1 206 LEU HB3 2.129 . 1.57 0.36 1.2048e-01
5576 1 1 1 1 206 LEU HG 2.458 . 1.54 0.33 5.4055e-03
5576 1 1 1 1 206 LEU HD1 0.500 . 0.77 0.27 3.1731e-01
5576 1 1 1 1 206 LEU HD2 1.205 . 0.76 0.28 1.1200e-01
5576 1 1 1 1 206 LEU N 117.027 . 121.98 4.07 2.2362e-01
stop_
loop_
_AVS_analysis.Entry_ID
_AVS_analysis.AVS_report_ID
_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
5576 1 1 1 1 156 PHE TYR 0.36
5576 1 1 1 1 156 PHE PHE 0.35
5576 1 1 1 1 156 PHE CYS 0.27
5576 1 1 1 1 196 PHE CYS 0.5
5576 1 1 1 1 196 PHE TYR 0.33
5576 1 1 1 1 196 PHE PHE 0.15
5576 1 1 1 1 206 LEU GLY 0.48
5576 1 1 1 1 206 LEU LEU 0.35
5576 1 1 1 1 206 LEU CYS 0.14
5576 1 1 1 1 206 LEU ALA 0.01
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5576
_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.Entry_ID
_Vendor.Software_ID
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
5576 1 "Hunter Moseley"
;
Center for Advanced Biotechnology and Medicine
Rutgers University
679 Hoes Lane, Piscataway NJ 08854-5638
;
hunter@cabm.rutgers.edu
stop_
loop_
_Task.Entry_ID
_Task.Software_ID
_Task.Task
5576 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5576 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5576
_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_