data_AVS_bmrb_pdb_report_6801
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 6801
_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
6801 1 1 1 1 35 LYS Anomalous Consistent Consistent Indeterminable Anomalous Indeterminable . .
6801 1 1 1 1 42 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . .
6801 1 1 1 1 45 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . .
6801 1 1 1 1 46 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . .
6801 1 1 1 1 49 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . .
6801 1 1 1 1 74 ALA 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
6801 1 1 1 1 35 LYS C 181.501 M 176.46 2.05 1.3932e-02
6801 1 1 1 1 35 LYS CA 57.391 . 56.84 2.25 8.0654e-01
6801 1 1 1 1 35 LYS CB 32.541 . 32.83 1.88 8.7783e-01
6801 1 1 1 1 35 LYS CG 26.708 . 24.91 1.31 1.6990e-01
6801 1 1 1 1 35 LYS CD 29.93 . 28.78 1.39 4.0805e-01
6801 1 1 1 1 35 LYS CE 41.851 . 41.78 0.98 9.4224e-01
6801 1 1 1 1 42 LYS C 182.071 M 176.46 2.05 6.1989e-03
6801 1 1 1 1 42 LYS CA 60.145 . 56.84 2.25 1.4186e-01
6801 1 1 1 1 42 LYS CB 33.116 . 32.83 1.88 8.7909e-01
6801 1 1 1 1 42 LYS CG 25.492 . 24.91 1.31 6.5684e-01
6801 1 1 1 1 42 LYS CD 29.597 . 28.78 1.39 5.5669e-01
6801 1 1 1 1 42 LYS CE 42.5 . 41.78 0.98 4.6253e-01
6801 1 1 1 1 42 LYS H 7.695 . 8.22 0.64 4.1204e-01
6801 1 1 1 1 42 LYS HA 3.927 . 4.28 0.45 4.3278e-01
6801 1 1 1 1 42 LYS HB2 1.849 . 1.79 0.25 8.1343e-01
6801 1 1 1 1 42 LYS HB3 1.709 . 1.78 0.26 7.8479e-01
6801 1 1 1 1 42 LYS HG2 1.425 . 1.38 0.27 8.6763e-01
6801 1 1 1 1 42 LYS HG3 1.468 . 1.37 0.29 7.3541e-01
6801 1 1 1 1 42 LYS HD2 1.387 . 1.61 0.25 3.7239e-01
6801 1 1 1 1 42 LYS HD3 1.387 . 1.61 0.25 3.7239e-01
6801 1 1 1 1 42 LYS HE2 2.993 . 2.93 0.2 7.5276e-01
6801 1 1 1 1 42 LYS HE3 2.993 . 2.93 0.2 7.5276e-01
6801 1 1 1 1 42 LYS N 119.461 . 121.16 4.11 6.7933e-01
6801 1 1 1 1 45 LYS C 181.731 M 176.46 2.05 1.0134e-02
6801 1 1 1 1 45 LYS CA 60.145 . 56.84 2.25 1.4186e-01
6801 1 1 1 1 45 LYS CB 33.116 . 32.83 1.88 8.7909e-01
6801 1 1 1 1 45 LYS CG 26.064 . 24.91 1.31 3.7836e-01
6801 1 1 1 1 45 LYS CD 29.93 . 28.78 1.39 4.0805e-01
6801 1 1 1 1 45 LYS CE 42.5 . 41.78 0.98 4.6253e-01
6801 1 1 1 1 45 LYS H 8.243 . 8.22 0.64 9.7133e-01
6801 1 1 1 1 45 LYS HA 3.967 . 4.28 0.45 4.8671e-01
6801 1 1 1 1 45 LYS HB2 1.629 . 1.79 0.25 5.1958e-01
6801 1 1 1 1 45 LYS HB3 1.806 . 1.78 0.26 9.2034e-01
6801 1 1 1 1 45 LYS HD2 1.371 . 1.61 0.25 3.3907e-01
6801 1 1 1 1 45 LYS HD3 1.371 . 1.61 0.25 3.3907e-01
6801 1 1 1 1 45 LYS HE2 2.654 . 2.93 0.2 1.6759e-01
6801 1 1 1 1 45 LYS HE3 2.654 . 2.93 0.2 1.6759e-01
6801 1 1 1 1 45 LYS N 118.367 . 121.16 4.11 4.9678e-01
6801 1 1 1 1 46 ALA C 183.721 M 177.8 2.18 6.6065e-03
6801 1 1 1 1 46 ALA CA 55.453 . 53.16 2.06 2.6566e-01
6801 1 1 1 1 46 ALA CB 17.42 . 18.9 1.85 4.2371e-01
6801 1 1 1 1 46 ALA H 7.455 . 8.2 0.6 2.1436e-01
6801 1 1 1 1 46 ALA HA 4.214 . 4.26 0.42 9.1279e-01
6801 1 1 1 1 46 ALA HB 1.49 . 1.38 0.25 6.5994e-01
6801 1 1 1 1 46 ALA N 121.376 . 123.23 3.7 6.1631e-01
6801 1 1 1 1 49 GLU C 182.261 M 176.93 2.11 1.1519e-02
6801 1 1 1 1 49 GLU CA 59.558 . 57.42 2.19 3.2894e-01
6801 1 1 1 1 49 GLU CB 29.011 . 30.07 1.84 5.6492e-01
6801 1 1 1 1 49 GLU CG 36.635 . 36.01 1.51 6.7894e-01
6801 1 1 1 1 49 GLU H 8.319 . 8.34 0.61 9.7254e-01
6801 1 1 1 1 49 GLU HA 4.004 . 4.26 0.43 5.5161e-01
6801 1 1 1 1 49 GLU HB2 2.128 . 2.04 0.22 6.8916e-01
6801 1 1 1 1 49 GLU HB3 2.128 . 2.04 0.23 7.0201e-01
6801 1 1 1 1 49 GLU HG2 2.413 . 2.31 0.21 6.2380e-01
6801 1 1 1 1 49 GLU HG3 2.413 . 2.31 0.21 6.2380e-01
6801 1 1 1 1 49 GLU N 118.641 . 120.68 3.68 5.7953e-01
6801 1 1 1 1 74 ALA C 184.311 M 177.8 2.18 2.8201e-03
6801 1 1 1 1 74 ALA CA 54.867 . 53.16 2.06 4.0731e-01
6801 1 1 1 1 74 ALA CB 18.454 . 18.9 1.85 8.0949e-01
6801 1 1 1 1 74 ALA H 8.225 . 8.2 0.6 9.6676e-01
6801 1 1 1 1 74 ALA HA 4.019 . 4.26 0.42 5.6610e-01
6801 1 1 1 1 74 ALA HB 0.963 . 1.38 0.25 9.5316e-02
6801 1 1 1 1 74 ALA N 116.453 . 123.23 3.7 6.7008e-02
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
6801 1 1 1 1 35 LYS CYS 0.37
6801 1 1 1 1 35 LYS ARG 0.31
6801 1 1 1 1 35 LYS LYS 0.29
6801 1 1 1 1 35 LYS MET 0.01
6801 1 1 1 1 42 LYS CYS 0.37
6801 1 1 1 1 42 LYS LYS 0.34
6801 1 1 1 1 42 LYS ARG 0.24
6801 1 1 1 1 42 LYS GLY 0.02
6801 1 1 1 1 42 LYS MET 0.01
6801 1 1 1 1 45 LYS CYS 0.37
6801 1 1 1 1 45 LYS ARG 0.31
6801 1 1 1 1 45 LYS LYS 0.27
6801 1 1 1 1 45 LYS GLY 0.02
6801 1 1 1 1 46 ALA MET 0.64
6801 1 1 1 1 46 ALA ALA 0.26
6801 1 1 1 1 46 ALA ILE 0.05
6801 1 1 1 1 46 ALA CYS 0.02
6801 1 1 1 1 49 GLU CYS 0.33
6801 1 1 1 1 49 GLU GLU 0.3
6801 1 1 1 1 49 GLU ILE 0.27
6801 1 1 1 1 49 GLU LYS 0.05
6801 1 1 1 1 49 GLU GLN 0.01
6801 1 1 1 1 49 GLU MET 0.01
6801 1 1 1 1 74 ALA MET 0.5
6801 1 1 1 1 74 ALA ALA 0.42
6801 1 1 1 1 74 ALA CYS 0.03
6801 1 1 1 1 74 ALA ILE 0.02
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 6801
_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
6801 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
6801 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
6801 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 6801
_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_