data_AVS_bmrb_pdb_report_4984
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 4984
_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
4984 1 1 1 1 34 ILE Anomalous Suspicious Consistent Consistent Anomalous Consistent . .
4984 1 1 1 1 43 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . .
4984 1 1 1 1 48 PHE Anomalous Consistent Consistent Consistent Anomalous Indeterminable . .
4984 1 1 1 1 61 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . .
4984 1 1 1 1 122 SER Anomalous Consistent 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
4984 1 1 1 1 34 ILE C 177.6 . 175.82 1.95 3.6134e-01
4984 1 1 1 1 34 ILE CA 59.65 . 61.59 2.78 4.8528e-01
4984 1 1 1 1 34 ILE CB 41.694 . 38.58 2.09 1.3624e-01
4984 1 1 1 1 34 ILE CG2 27.226 M 17.36 1.6 6.9928e-10
4984 1 1 1 1 34 ILE CD1 14.136 . 13.41 1.91 7.0387e-01
4984 1 1 1 1 34 ILE H 9.14 . 8.26 0.71 2.1518e-01
4984 1 1 1 1 34 ILE HA 4.692 . 4.2 0.56 3.7963e-01
4984 1 1 1 1 34 ILE HB 1.962 . 1.8 0.31 6.0127e-01
4984 1 1 1 1 34 ILE HG2 0.83 . 0.8 0.29 9.1761e-01
4984 1 1 1 1 34 ILE HD1 0.76 . 0.7 0.3 8.4148e-01
4984 1 1 1 1 34 ILE N 126.659 . 121.6 4.72 2.8380e-01
4984 1 1 1 1 43 PRO C 175.9 . 176.7 1.69 6.3595e-01
4984 1 1 1 1 43 PRO CA 64.035 . 63.3 1.64 6.5403e-01
4984 1 1 1 1 43 PRO CB 32.432 . 31.81 1.54 6.8629e-01
4984 1 1 1 1 43 PRO CG 27.8 . 27.14 1.18 5.7594e-01
4984 1 1 1 1 43 PRO CD 51.2 . 50.28 1.04 3.7636e-01
4984 1 1 1 1 43 PRO HA 4.385 . 4.41 0.36 9.4464e-01
4984 1 1 1 1 43 PRO HB2 2.36 . 2.05 0.39 4.2669e-01
4984 1 1 1 1 43 PRO HB3 1.88 . 2.05 0.39 6.6291e-01
4984 1 1 1 1 43 PRO HG2 2.06 . 1.93 0.36 7.1802e-01
4984 1 1 1 1 43 PRO HD2 4.7 M 3.64 0.36 3.2354e-03
4984 1 1 1 1 48 PHE C 177.6 . 175.49 2.13 3.2188e-01
4984 1 1 1 1 48 PHE CA 58.305 . 58.25 2.73 9.8393e-01
4984 1 1 1 1 48 PHE CB 38.433 . 39.95 2.04 4.5710e-01
4984 1 1 1 1 48 PHE CD1 131.8 . 131.38 1.38 7.6086e-01
4984 1 1 1 1 48 PHE CE1 133.636 M 130.48 1.29 1.4425e-02
4984 1 1 1 1 48 PHE HA 4.539 . 4.62 0.58 8.8893e-01
4984 1 1 1 1 48 PHE HB2 3.4 . 2.99 0.37 2.6782e-01
4984 1 1 1 1 48 PHE HB3 3.03 . 2.97 0.38 8.7454e-01
4984 1 1 1 1 48 PHE HD1 7.097 . 6.91 0.82 8.1961e-01
4984 1 1 1 1 48 PHE HE1 7.31 . 6.95 0.82 6.6064e-01
4984 1 1 1 1 61 PRO C 177.7 . 176.7 1.69 5.5404e-01
4984 1 1 1 1 61 PRO CA 62.664 . 63.3 1.64 6.9816e-01
4984 1 1 1 1 61 PRO CB 33.03 . 31.81 1.54 4.2824e-01
4984 1 1 1 1 61 PRO CG 27.494 . 27.14 1.18 7.6418e-01
4984 1 1 1 1 61 PRO HA 4.872 . 4.41 0.36 1.9938e-01
4984 1 1 1 1 61 PRO HB2 2.247 . 2.05 0.39 6.1347e-01
4984 1 1 1 1 61 PRO HB3 1.81 . 2.05 0.39 5.3830e-01
4984 1 1 1 1 61 PRO HG2 2.11 . 1.93 0.36 6.1707e-01
4984 1 1 1 1 61 PRO HG3 1.798 . 1.92 0.37 7.4160e-01
4984 1 1 1 1 61 PRO HD2 4.77 M 3.64 0.36 1.6959e-03
4984 1 1 1 1 61 PRO HD3 3.906 . 3.63 0.4 4.9019e-01
4984 1 1 1 1 122 SER C 197.1 M 174.53 1.73 6.6759e-39
4984 1 1 1 1 122 SER CA 56.396 . 58.57 2.12 3.0514e-01
4984 1 1 1 1 122 SER CB 65.913 . 63.8 1.57 1.7835e-01
4984 1 1 1 1 122 SER H 7.69 . 8.29 0.62 3.3317e-01
4984 1 1 1 1 122 SER HA 4.91 . 4.51 0.43 3.5225e-01
4984 1 1 1 1 122 SER HB2 3.69 . 3.88 0.29 5.1236e-01
4984 1 1 1 1 122 SER HB3 3.56 . 3.87 0.31 3.1731e-01
4984 1 1 1 1 122 SER N 113.291 . 116.3 3.95 4.4620e-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
4984 1 1 1 1 34 ILE GLY 0.97
4984 1 1 1 1 34 ILE ALA 0.02
4984 1 1 1 1 43 PRO PRO 0.99
4984 1 1 1 1 48 PHE TYR 0.85
4984 1 1 1 1 48 PHE PHE 0.14
4984 1 1 1 1 61 PRO PRO 0.78
4984 1 1 1 1 61 PRO ILE 0.06
4984 1 1 1 1 61 PRO ARG 0.05
4984 1 1 1 1 61 PRO LYS 0.05
4984 1 1 1 1 61 PRO GLN 0.03
4984 1 1 1 1 122 SER SER 0.96
4984 1 1 1 1 122 SER THR 0.03
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 4984
_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
4984 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
4984 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
4984 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 4984
_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_