data_AVS_bmrb_pdb_report_5538
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5538
_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
5538 1 1 1 1 16 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . .
5538 1 1 1 1 41 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HA > HE2" 0.9935
5538 1 1 1 1 41 LYS . . . . . . "HA > HE3" 0.9935
5538 1 1 1 1 50 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . .
5538 1 1 1 1 66 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
5538 1 1 1 1 16 LYS C 174.03 . 176.46 2.05 2.3587e-01
5538 1 1 1 1 16 LYS CA 53.02 . 56.84 2.25 8.9550e-02
5538 1 1 1 1 16 LYS CB 31.12 . 32.83 1.88 3.6305e-01
5538 1 1 1 1 16 LYS CE 42.21 . 41.78 0.98 6.6082e-01
5538 1 1 1 1 16 LYS H 9.11 . 8.22 0.64 1.6434e-01
5538 1 1 1 1 16 LYS HA 3.99 . 4.28 0.45 5.1929e-01
5538 1 1 1 1 16 LYS HB2 1.01 . 1.79 0.25 1.8085e-03
5538 1 1 1 1 16 LYS HB3 0.59 S 1.78 0.26 4.7186e-06
5538 1 1 1 1 16 LYS HG2 -1.16 M 1.38 0.27 5.0853e-21
5538 1 1 1 1 16 LYS HG3 -0.23 S 1.37 0.29 3.4436e-08
5538 1 1 1 1 16 LYS HD2 1.15 . 1.61 0.25 6.5768e-02
5538 1 1 1 1 16 LYS HD3 1.02 . 1.61 0.25 1.8275e-02
5538 1 1 1 1 16 LYS HE2 2.88 . 2.93 0.2 8.0259e-01
5538 1 1 1 1 16 LYS HE3 2.59 . 2.93 0.2 8.9131e-02
5538 1 1 1 1 16 LYS N 131.84 . 121.16 4.11 9.3621e-03
5538 1 1 1 1 41 LYS H 6.84 . 8.22 0.64 3.1064e-02
5538 1 1 1 1 41 LYS HA 2.01 S 4.28 0.45 4.5484e-07
5538 1 1 1 1 41 LYS HB2 0.77 S 1.79 0.25 4.5036e-05
5538 1 1 1 1 41 LYS HB3 1.00 . 1.78 0.26 2.6998e-03
5538 1 1 1 1 41 LYS HG2 0.54 . 1.38 0.27 1.8638e-03
5538 1 1 1 1 41 LYS HG3 -0.80 M 1.37 0.29 7.2778e-14
5538 1 1 1 1 41 LYS HD2 1.16 . 1.61 0.25 7.1861e-02
5538 1 1 1 1 41 LYS HD3 1.08 . 1.61 0.25 3.4006e-02
5538 1 1 1 1 41 LYS HE2 2.59 . 2.93 0.2 8.9131e-02
5538 1 1 1 1 41 LYS HE3 2.59 . 2.93 0.2 8.9131e-02
5538 1 1 1 1 41 LYS N 125.57 . 121.16 4.11 2.8327e-01
5538 1 1 1 1 50 PRO C 175.54 . 176.7 1.69 4.9247e-01
5538 1 1 1 1 50 PRO CA 60.30 . 63.3 1.64 6.7360e-02
5538 1 1 1 1 50 PRO HA 4.28 . 4.41 0.36 7.1802e-01
5538 1 1 1 1 50 PRO HB2 0.89 . 2.05 0.39 2.9360e-03
5538 1 1 1 1 50 PRO HB3 -0.39 M 2.05 0.39 3.9394e-10
5538 1 1 1 1 50 PRO HG2 2.10 . 1.93 0.36 6.3677e-01
5538 1 1 1 1 50 PRO HG3 1.39 . 1.92 0.37 1.5202e-01
5538 1 1 1 1 50 PRO HD2 3.80 . 3.64 0.36 6.5672e-01
5538 1 1 1 1 50 PRO HD3 3.89 . 3.63 0.4 5.1569e-01
5538 1 1 1 1 66 SER C 182.47 M 174.53 1.73 4.4411e-06
5538 1 1 1 1 66 SER CA 57.28 . 58.57 2.12 5.4286e-01
5538 1 1 1 1 66 SER CB 63.35 . 63.8 1.57 7.7440e-01
5538 1 1 1 1 66 SER H 7.75 . 8.29 0.62 3.8377e-01
5538 1 1 1 1 66 SER HA 4.59 . 4.51 0.43 8.5241e-01
5538 1 1 1 1 66 SER HB2 4.08 . 3.88 0.29 4.9041e-01
5538 1 1 1 1 66 SER HB3 4.26 . 3.87 0.31 2.0837e-01
5538 1 1 1 1 66 SER N 115.63 . 116.3 3.95 8.6531e-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
5538 1 1 1 1 16 LYS ARG 0.52
5538 1 1 1 1 16 LYS LYS 0.42
5538 1 1 1 1 16 LYS GLY 0.04
5538 1 1 1 1 50 PRO ILE 0.16
5538 1 1 1 1 50 PRO THR 0.12
5538 1 1 1 1 50 PRO VAL 0.11
5538 1 1 1 1 50 PRO PHE 0.11
5538 1 1 1 1 50 PRO SER 0.1
5538 1 1 1 1 50 PRO TYR 0.09
5538 1 1 1 1 50 PRO TRP 0.08
5538 1 1 1 1 50 PRO GLU 0.04
5538 1 1 1 1 50 PRO ARG 0.04
5538 1 1 1 1 50 PRO LYS 0.03
5538 1 1 1 1 50 PRO GLN 0.02
5538 1 1 1 1 50 PRO MET 0.01
5538 1 1 1 1 50 PRO PRO 0.01
5538 1 1 1 1 66 SER SER 0.99
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5538
_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
5538 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
5538 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5538 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5538
_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_