data_AVS_bmrb_pdb_report_5892
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5892
_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
5892 1 1 1 1 2 THR Anomalous Consistent Consistent Consistent Anomalous Indeterminable . .
5892 1 1 1 1 42 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . .
5892 1 1 1 1 65 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . .
5892 1 1 1 1 71 GLU 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
5892 1 1 1 1 2 THR C 181.651 M 174.6 1.8 8.9575e-05
5892 1 1 1 1 2 THR CA 61.999 . 62.15 2.72 9.5573e-01
5892 1 1 1 1 2 THR CB 69.607 . 69.64 1.7 9.8451e-01
5892 1 1 1 1 2 THR CG2 22.059 . 21.44 1.39 6.5609e-01
5892 1 1 1 1 2 THR HA 3.738 . 4.48 0.5 1.3781e-01
5892 1 1 1 1 2 THR HB 3.985 . 4.17 0.37 6.1707e-01
5892 1 1 1 1 2 THR HG2 1.172 . 1.16 0.28 9.6582e-01
5892 1 1 1 1 42 GLU C 175.391 . 176.93 2.11 4.6577e-01
5892 1 1 1 1 42 GLU CA 59.463 . 57.42 2.19 3.5088e-01
5892 1 1 1 1 42 GLU CB 29.666 . 30.07 1.84 8.2621e-01
5892 1 1 1 1 42 GLU CG 39.810 . 36.01 1.51 1.1851e-02
5892 1 1 1 1 42 GLU CD 176.132 M 181.94 1.85 1.6926e-03
5892 1 1 1 1 42 GLU H 8.235 . 8.34 0.61 8.6333e-01
5892 1 1 1 1 42 GLU HA 4.058 . 4.26 0.43 6.3852e-01
5892 1 1 1 1 42 GLU HB2 1.834 . 2.04 0.22 3.4909e-01
5892 1 1 1 1 42 GLU HB3 1.832 . 2.04 0.23 3.6581e-01
5892 1 1 1 1 42 GLU HG2 2.231 . 2.31 0.21 7.0678e-01
5892 1 1 1 1 42 GLU HG3 1.835 . 2.31 0.21 2.3703e-02
5892 1 1 1 1 42 GLU N 117.444 . 120.68 3.68 3.7921e-01
5892 1 1 1 1 65 ASN C 180.409 M 175.16 1.76 2.8601e-03
5892 1 1 1 1 65 ASN CA 54.008 . 53.43 1.94 7.6575e-01
5892 1 1 1 1 65 ASN CB 42.193 . 38.66 1.78 4.7163e-02
5892 1 1 1 1 65 ASN H 7.344 . 8.37 0.65 1.1446e-01
5892 1 1 1 1 65 ASN HA 4.568 . 4.7 0.39 7.3502e-01
5892 1 1 1 1 65 ASN HB2 2.765 . 2.8 0.34 9.1801e-01
5892 1 1 1 1 65 ASN HB3 2.538 . 2.78 0.34 4.7661e-01
5892 1 1 1 1 65 ASN N 112.665 . 119.13 4.42 1.4356e-01
5892 1 1 1 1 71 GLU C 178.520 . 176.93 2.11 4.5112e-01
5892 1 1 1 1 71 GLU CA 54.392 . 57.42 2.19 1.6677e-01
5892 1 1 1 1 71 GLU CB 33.470 . 30.07 1.84 6.4628e-02
5892 1 1 1 1 71 GLU CG 35.438 . 36.01 1.51 7.0483e-01
5892 1 1 1 1 71 GLU CD 185.199 M 181.94 1.85 7.8133e-02
5892 1 1 1 1 71 GLU H 9.310 . 8.34 0.61 1.1180e-01
5892 1 1 1 1 71 GLU HA 4.690 . 4.26 0.43 3.1731e-01
5892 1 1 1 1 71 GLU HB2 1.841 . 2.04 0.22 3.6571e-01
5892 1 1 1 1 71 GLU HB3 1.841 . 2.04 0.23 3.8692e-01
5892 1 1 1 1 71 GLU HG2 2.015 . 2.31 0.21 1.6009e-01
5892 1 1 1 1 71 GLU HG3 1.841 . 2.31 0.21 2.5527e-02
5892 1 1 1 1 71 GLU N 121.547 . 120.68 3.68 8.1374e-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
5892 1 1 1 1 2 THR THR 0.99
5892 1 1 1 1 42 GLU ASP 0.76
5892 1 1 1 1 42 GLU ASN 0.2
5892 1 1 1 1 42 GLU GLU 0.02
5892 1 1 1 1 65 ASN LEU 0.28
5892 1 1 1 1 65 ASN ASP 0.24
5892 1 1 1 1 65 ASN LYS 0.15
5892 1 1 1 1 65 ASN ARG 0.12
5892 1 1 1 1 65 ASN PHE 0.06
5892 1 1 1 1 65 ASN ASN 0.05
5892 1 1 1 1 65 ASN TYR 0.04
5892 1 1 1 1 65 ASN GLY 0.01
5892 1 1 1 1 71 GLU GLU 0.99
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5892
_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
5892 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
5892 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5892 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5892
_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_