data_AVS_bmrb_pdb_report_5631
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5631
_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
5631 1 1 1 1 3 HIS Anomalous Suspicious Suspicious Consistent Anomalous Indeterminable "CE1 > CD2" 0.9917
5631 1 1 1 1 6 HIS Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CE1 > CD2" 0.9917
5631 1 1 1 1 26 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . .
5631 1 1 1 1 72 TYR Anomalous Suspicious Consistent Consistent Anomalous 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
5631 1 1 1 1 3 HIS CA 55.77 . 56.37 2.4 8.0259e-01
5631 1 1 1 1 3 HIS CB 29.79 . 29.95 2.15 9.4068e-01
5631 1 1 1 1 3 HIS CD2 156.00 M 119.84 3.3 6.1115e-28
5631 1 1 1 1 3 HIS CE1 137.50 . 136.05 3.58 6.8546e-01
5631 1 1 1 1 3 HIS HA 4.67 . 4.62 0.51 9.2190e-01
5631 1 1 1 1 3 HIS HD2 7.03 . 7.08 0.5 9.2034e-01
5631 1 1 1 1 3 HIS HE1 8.10 . 8.08 0.57 9.7201e-01
5631 1 1 1 1 6 HIS C 174.77 . 175.19 2.14 8.4441e-01
5631 1 1 1 1 6 HIS CA 56.00 . 56.37 2.4 8.7748e-01
5631 1 1 1 1 6 HIS CB 30.20 . 29.95 2.15 9.0743e-01
5631 1 1 1 1 6 HIS CD2 155.90 M 119.84 3.3 8.5376e-28
5631 1 1 1 1 6 HIS CE1 137.80 . 136.05 3.58 6.2496e-01
5631 1 1 1 1 6 HIS H 8.20 . 8.25 0.74 9.4613e-01
5631 1 1 1 1 6 HIS HA 4.63 . 4.62 0.51 9.8436e-01
5631 1 1 1 1 6 HIS HB2 3.14 . 3.12 0.43 9.6290e-01
5631 1 1 1 1 6 HIS HB3 3.08 . 3.11 0.45 9.4685e-01
5631 1 1 1 1 6 HIS HD2 7.03 . 7.08 0.5 9.2034e-01
5631 1 1 1 1 6 HIS HE1 8.00 . 8.08 0.57 8.8838e-01
5631 1 1 1 1 6 HIS N 118.78 . 119.44 4.52 8.8391e-01
5631 1 1 1 1 26 SER C 175.27 . 174.53 1.73 6.6884e-01
5631 1 1 1 1 26 SER CA 53.50 . 58.57 2.12 1.6779e-02
5631 1 1 1 1 26 SER CB 65.10 . 63.8 1.57 4.0766e-01
5631 1 1 1 1 26 SER H 9.05 . 8.29 0.62 2.2027e-01
5631 1 1 1 1 26 SER HA 5.29 . 4.51 0.43 6.9685e-02
5631 1 1 1 1 26 SER HB2 2.90 S 3.88 0.29 7.2668e-04
5631 1 1 1 1 26 SER HB3 1.13 M 3.87 0.31 9.6830e-19
5631 1 1 1 1 26 SER HG 6.34 . 5.33 1.16 3.8392e-01
5631 1 1 1 1 26 SER N 114.44 . 116.3 3.95 6.3772e-01
5631 1 1 1 1 72 TYR C 175.98 . 175.39 1.89 7.5491e-01
5631 1 1 1 1 72 TYR CA 57.80 . 58.02 2.64 9.3359e-01
5631 1 1 1 1 72 TYR CB 38.80 . 39.16 2.23 8.7175e-01
5631 1 1 1 1 72 TYR CD1 133.98 . 132.54 1.35 2.8612e-01
5631 1 1 1 1 72 TYR CD2 133.98 . 132.26 1.99 3.8741e-01
5631 1 1 1 1 72 TYR CE1 154.10 M 117.81 2.09 1.5555e-67
5631 1 1 1 1 72 TYR CE2 154.10 M 117.91 2.6 4.8409e-44
5631 1 1 1 1 72 TYR H 8.48 . 8.37 0.75 8.8340e-01
5631 1 1 1 1 72 TYR HA 4.50 . 4.63 0.56 8.1643e-01
5631 1 1 1 1 72 TYR HB2 3.54 . 2.91 0.37 8.8624e-02
5631 1 1 1 1 72 TYR HB3 3.08 . 2.91 0.37 6.4590e-01
5631 1 1 1 1 72 TYR HD1 7.43 . 6.87 0.65 3.8894e-01
5631 1 1 1 1 72 TYR HD2 7.43 . 6.86 0.68 4.0190e-01
5631 1 1 1 1 72 TYR HE1 6.98 . 6.64 0.58 5.5774e-01
5631 1 1 1 1 72 TYR HE2 6.98 . 6.63 0.61 5.6612e-01
5631 1 1 1 1 72 TYR N 121.20 . 120.79 4.69 9.3034e-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
5631 1 1 1 1 3 HIS TYR 0.99
5631 1 1 1 1 6 HIS TYR 0.99
5631 1 1 1 1 26 SER SER 0.89
5631 1 1 1 1 26 SER PRO 0.09
5631 1 1 1 1 72 TYR GLY 0.99
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5631
_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
5631 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
5631 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5631 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5631
_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_