data_AVS_bmrb_pdb_report_4262
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 4262
_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
4262 1 1 1 1 4 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
4262 1 1 1 1 7 GLN Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
4262 1 1 1 1 20 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934
4262 1 1 1 1 128 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . .
4262 1 1 1 1 138 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable 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
4262 1 1 1 1 4 LEU H 8.90 . 8.22 0.65 2.9549e-01
4262 1 1 1 1 4 LEU HA 6.21 M 4.32 0.47 5.7884e-05
4262 1 1 1 1 4 LEU HB2 1.37 . 1.63 0.34 4.4445e-01
4262 1 1 1 1 4 LEU HB3 2.09 . 1.57 0.36 1.4861e-01
4262 1 1 1 1 4 LEU HG 2.44 . 1.54 0.33 6.3860e-03
4262 1 1 1 1 4 LEU HD1 1.23 . 0.77 0.27 8.8436e-02
4262 1 1 1 1 4 LEU HD2 0.67 . 0.76 0.28 7.4789e-01
4262 1 1 1 1 4 LEU N 125.25 . 121.98 4.07 4.2172e-01
4262 1 1 1 1 7 GLN H 9.06 . 8.22 0.62 1.7547e-01
4262 1 1 1 1 7 GLN HA 6.25 M 4.28 0.44 7.5603e-06
4262 1 1 1 1 7 GLN HB2 2.33 . 2.05 0.28 3.1731e-01
4262 1 1 1 1 7 GLN HB3 1.90 . 2.04 0.29 6.2927e-01
4262 1 1 1 1 7 GLN HG2 2.09 . 2.32 0.29 4.2772e-01
4262 1 1 1 1 7 GLN HG3 2.39 . 2.32 0.29 8.0926e-01
4262 1 1 1 1 7 GLN HE21 6.90 . 7.17 0.46 5.5723e-01
4262 1 1 1 1 7 GLN HE22 7.39 . 7.07 0.49 5.1372e-01
4262 1 1 1 1 7 GLN N 114.80 . 119.92 4.01 2.0167e-01
4262 1 1 1 1 7 GLN NE2 111.00 . 111.81 2.2 7.1274e-01
4262 1 1 1 1 20 PRO HA 4.34 . 4.41 0.36 8.4583e-01
4262 1 1 1 1 20 PRO HB2 1.83 . 2.05 0.39 5.7268e-01
4262 1 1 1 1 20 PRO HB3 2.42 . 2.05 0.39 3.4276e-01
4262 1 1 1 1 20 PRO HG2 1.35 . 1.93 0.36 1.0716e-01
4262 1 1 1 1 20 PRO HD2 0.46 M 3.64 0.36 1.0160e-18
4262 1 1 1 1 20 PRO HD3 3.14 . 3.63 0.4 2.2058e-01
4262 1 1 1 1 128 MET H 8.90 . 8.26 0.6 2.8612e-01
4262 1 1 1 1 128 MET HA 4.07 . 4.39 0.46 4.8665e-01
4262 1 1 1 1 128 MET HB2 1.84 . 2.03 0.38 6.1707e-01
4262 1 1 1 1 128 MET HB3 2.02 . 2.01 0.36 9.7784e-01
4262 1 1 1 1 128 MET HE -0.34 M 1.86 0.47 2.8569e-06
4262 1 1 1 1 128 MET N 119.30 . 120.1 3.88 8.3665e-01
4262 1 1 1 1 138 LYS H 8.58 . 8.22 0.64 5.7378e-01
4262 1 1 1 1 138 LYS HA 3.61 . 4.28 0.45 1.3652e-01
4262 1 1 1 1 138 LYS HB2 -0.74 M 1.79 0.25 4.5042e-24
4262 1 1 1 1 138 LYS HB3 1.13 . 1.78 0.26 1.2419e-02
4262 1 1 1 1 138 LYS HG2 0.09 S 1.38 0.27 1.7724e-06
4262 1 1 1 1 138 LYS HG3 0.58 . 1.37 0.29 6.4470e-03
4262 1 1 1 1 138 LYS HD2 1.29 . 1.61 0.25 2.0054e-01
4262 1 1 1 1 138 LYS HD3 1.19 . 1.61 0.25 9.2957e-02
4262 1 1 1 1 138 LYS HE2 2.63 . 2.93 0.2 1.3361e-01
4262 1 1 1 1 138 LYS HE3 2.52 . 2.93 0.2 4.0364e-02
4262 1 1 1 1 138 LYS N 131.25 . 121.16 4.11 1.4089e-02
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 4262
_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
4262 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
4262 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
4262 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 4262
_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_