data_AVS_bmrb_pdb_report_5729
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5729
_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
5729 1 1 1 1 23 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . .
5729 1 1 1 1 53 SER 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
5729 1 1 1 1 23 PHE C 174.2 . 175.49 2.13 5.4476e-01
5729 1 1 1 1 23 PHE CA 56.5 . 58.25 2.73 5.2151e-01
5729 1 1 1 1 23 PHE CB 40.7 . 39.95 2.04 7.1314e-01
5729 1 1 1 1 23 PHE CD1 127.6 . 131.38 1.38 6.1602e-03
5729 1 1 1 1 23 PHE CD2 127.6 . 131.33 1.48 1.1726e-02
5729 1 1 1 1 23 PHE CE1 133.5 M 130.48 1.29 1.9228e-02
5729 1 1 1 1 23 PHE CE2 133.5 M 130.6 0.97 2.7926e-03
5729 1 1 1 1 23 PHE CZ 131.3 . 129.11 1.68 1.9238e-01
5729 1 1 1 1 23 PHE H 8.18 . 8.42 0.74 7.4569e-01
5729 1 1 1 1 23 PHE HA 4.78 . 4.62 0.58 7.8265e-01
5729 1 1 1 1 23 PHE HB2 3.27 . 2.99 0.37 4.4920e-01
5729 1 1 1 1 23 PHE HB3 3.27 . 2.97 0.38 4.2984e-01
5729 1 1 1 1 23 PHE HD1 6.65 . 6.91 0.82 7.5119e-01
5729 1 1 1 1 23 PHE HD2 6.65 . 6.89 0.86 7.8019e-01
5729 1 1 1 1 23 PHE HE1 6.76 . 6.95 0.82 8.1677e-01
5729 1 1 1 1 23 PHE HE2 6.76 . 6.94 0.86 8.3421e-01
5729 1 1 1 1 23 PHE HZ 7.13 . 6.92 0.8 7.9294e-01
5729 1 1 1 1 23 PHE N 114.2 . 120.69 4.18 1.2051e-01
5729 1 1 1 1 53 SER C 174.1 . 174.53 1.73 8.0371e-01
5729 1 1 1 1 53 SER CA 60.1 . 58.57 2.12 4.7048e-01
5729 1 1 1 1 53 SER CB 60.7 . 63.8 1.57 4.8322e-02
5729 1 1 1 1 53 SER H 7.72 . 8.29 0.62 3.5791e-01
5729 1 1 1 1 53 SER HA 2.72 S 4.51 0.43 3.1438e-05
5729 1 1 1 1 53 SER HB2 1.73 S 3.88 0.29 1.2274e-13
5729 1 1 1 1 53 SER HB3 1.32 M 3.87 0.31 1.9388e-16
5729 1 1 1 1 53 SER N 122.2 . 116.3 3.95 1.3526e-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
5729 1 1 1 1 23 PHE TYR 0.75
5729 1 1 1 1 23 PHE PHE 0.13
5729 1 1 1 1 23 PHE GLY 0.1
5729 1 1 1 1 53 SER SER 0.99
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5729
_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
5729 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
5729 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5729 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5729
_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_