data_AVS_bmrb_pdb_report_15129
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 15129
_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
15129 1 1 1 1 21 GLN Anomalous Consistent Consistent Consistent Consistent Anomalous . .
15129 1 1 1 1 35 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . .
15129 1 1 1 1 52 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
15129 1 1 1 1 21 GLN C 177.018 . 176.39 1.96 7.4866e-01
15129 1 1 1 1 21 GLN CA 53.392 . 56.62 2.19 1.4049e-01
15129 1 1 1 1 21 GLN CB 32.078 . 29.1 1.97 1.3062e-01
15129 1 1 1 1 21 GLN CG 34.809 . 33.72 1.1 3.2217e-01
15129 1 1 1 1 21 GLN H 9.123 . 8.22 0.62 1.4527e-01
15129 1 1 1 1 21 GLN HA 4.809 . 4.28 0.44 2.2926e-01
15129 1 1 1 1 21 GLN HB2 1.895 . 2.05 0.28 5.7987e-01
15129 1 1 1 1 21 GLN HB3 1.794 . 2.04 0.29 3.9628e-01
15129 1 1 1 1 21 GLN HG2 2.23 . 2.32 0.29 7.5630e-01
15129 1 1 1 1 21 GLN HG3 2.23 . 2.32 0.29 7.5630e-01
15129 1 1 1 1 21 GLN HE21 6.734 . 7.17 0.46 3.4322e-01
15129 1 1 1 1 21 GLN HE22 7.422 . 7.07 0.49 4.7253e-01
15129 1 1 1 1 21 GLN N 122.534 . 119.92 4.01 5.1448e-01
15129 1 1 1 1 21 GLN NE2 129.253 M 111.81 2.2 2.2157e-15
15129 1 1 1 1 35 ASN C 175.963 . 175.16 1.76 6.4821e-01
15129 1 1 1 1 35 ASN CA 53.816 . 53.43 1.94 8.4229e-01
15129 1 1 1 1 35 ASN CB 40.831 . 38.66 1.78 2.2259e-01
15129 1 1 1 1 35 ASN CG 172.524 M 176.61 1.33 2.1250e-03
15129 1 1 1 1 35 ASN H 8.72 . 8.37 0.65 5.9026e-01
15129 1 1 1 1 35 ASN HA 4.651 . 4.7 0.39 9.0002e-01
15129 1 1 1 1 35 ASN HB2 2.644 . 2.8 0.34 6.4636e-01
15129 1 1 1 1 35 ASN HB3 2.304 . 2.78 0.34 1.6151e-01
15129 1 1 1 1 35 ASN HD21 6.78 . 7.27 0.52 3.4604e-01
15129 1 1 1 1 35 ASN HD22 7.723 . 7.2 0.52 3.1453e-01
15129 1 1 1 1 35 ASN N 114.458 . 119.13 4.42 2.9051e-01
15129 1 1 1 1 35 ASN ND2 114.135 . 112.83 2.6 6.1572e-01
15129 1 1 1 1 52 TYR C 175.153 . 175.39 1.89 9.0021e-01
15129 1 1 1 1 52 TYR CA 58.168 . 58.02 2.64 9.5529e-01
15129 1 1 1 1 52 TYR CB 37.91 . 39.16 2.23 5.7511e-01
15129 1 1 1 1 52 TYR CG 123.455 M 129.29 1.21 1.4190e-06
15129 1 1 1 1 52 TYR CD1 129.436 . 132.54 1.35 2.1490e-02
15129 1 1 1 1 52 TYR CD2 129.436 . 132.26 1.99 1.5587e-01
15129 1 1 1 1 52 TYR H 7.638 . 8.37 0.75 3.2906e-01
15129 1 1 1 1 52 TYR HA 4.637 . 4.63 0.56 9.9003e-01
15129 1 1 1 1 52 TYR HB2 3.168 . 2.91 0.37 4.8562e-01
15129 1 1 1 1 52 TYR HB3 3.226 . 2.91 0.37 3.9308e-01
15129 1 1 1 1 52 TYR HD1 6.735 . 6.87 0.65 8.3547e-01
15129 1 1 1 1 52 TYR HD2 6.829 . 6.86 0.68 9.6364e-01
15129 1 1 1 1 52 TYR HE1 6.139 . 6.64 0.58 3.8770e-01
15129 1 1 1 1 52 TYR HE2 6.139 . 6.63 0.61 4.2087e-01
15129 1 1 1 1 52 TYR N 118.363 . 120.79 4.69 6.0482e-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
15129 1 1 1 1 21 GLN MET 0.62
15129 1 1 1 1 21 GLN GLU 0.17
15129 1 1 1 1 21 GLN GLN 0.16
15129 1 1 1 1 21 GLN LYS 0.03
15129 1 1 1 1 35 ASN ASP 0.54
15129 1 1 1 1 35 ASN ASN 0.4
15129 1 1 1 1 35 ASN GLY 0.05
15129 1 1 1 1 52 TYR PHE 0.74
15129 1 1 1 1 52 TYR TRP 0.14
15129 1 1 1 1 52 TYR HIS 0.1
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 15129
_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
15129 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
15129 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
15129 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 15129
_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_