data_AVS_bmrb_pdb_report_5867
save_AVS_chem_shift_analysis
_AVS_report.Sf_category AVS_report
_AVS_report.Sf_framecode AVS_chem_shift_analysis
_AVS_report.Entry_ID 5867
_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
5867 1 1 1 1 38 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . .
5867 1 1 1 1 50 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . .
5867 1 1 1 1 54 PHE 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
5867 1 1 1 1 38 LYS C 172.581 . 176.46 2.05 5.8465e-02
5867 1 1 1 1 38 LYS CA 52.314 . 56.84 2.25 4.4267e-02
5867 1 1 1 1 38 LYS CB 30.957 . 32.83 1.88 3.1912e-01
5867 1 1 1 1 38 LYS CG 21.180 . 24.91 1.31 4.4088e-03
5867 1 1 1 1 38 LYS CD 27.526 . 28.78 1.39 3.6697e-01
5867 1 1 1 1 38 LYS CE 39.124 . 41.78 0.98 6.7242e-03
5867 1 1 1 1 38 LYS H 8.235 . 8.22 0.64 9.8130e-01
5867 1 1 1 1 38 LYS HA 3.499 . 4.28 0.45 8.2643e-02
5867 1 1 1 1 38 LYS HB2 0.901 S 1.79 0.25 3.7654e-04
5867 1 1 1 1 38 LYS HB3 0.887 S 1.78 0.26 5.9340e-04
5867 1 1 1 1 38 LYS HG2 0.281 S 1.38 0.27 4.6938e-05
5867 1 1 1 1 38 LYS HG3 -0.874 M 1.37 0.29 1.0105e-14
5867 1 1 1 1 38 LYS HD2 0.901 . 1.61 0.25 4.5682e-03
5867 1 1 1 1 38 LYS HE2 1.696 S 2.93 0.2 6.8290e-10
5867 1 1 1 1 38 LYS HE3 2.249 S 2.93 0.2 6.6164e-04
5867 1 1 1 1 38 LYS N 123.648 . 121.16 4.11 5.4494e-01
5867 1 1 1 1 50 ARG C 172.800 . 176.49 2.16 8.7575e-02
5867 1 1 1 1 50 ARG CA 53.413 . 56.95 2.41 1.4220e-01
5867 1 1 1 1 50 ARG CB 29.720 . 30.66 1.77 5.9537e-01
5867 1 1 1 1 50 ARG CG 24.356 . 27.31 1.65 7.3405e-02
5867 1 1 1 1 50 ARG CD 41.902 . 43.1 1.1 2.7611e-01
5867 1 1 1 1 50 ARG H 8.089 . 8.24 0.6 8.0130e-01
5867 1 1 1 1 50 ARG HA 4.590 . 4.27 0.44 4.6706e-01
5867 1 1 1 1 50 ARG HB2 1.983 . 1.79 0.28 4.9064e-01
5867 1 1 1 1 50 ARG HB3 1.863 . 1.78 0.28 7.6690e-01
5867 1 1 1 1 50 ARG HG2 1.729 . 1.58 0.27 5.8105e-01
5867 1 1 1 1 50 ARG HD2 3.323 . 3.13 0.23 4.0140e-01
5867 1 1 1 1 50 ARG HE 7.244 . 7.32 0.52 8.8380e-01
5867 1 1 1 1 50 ARG HH11 7.014 . 6.74 0.31 3.7677e-01
5867 1 1 1 1 50 ARG HH21 7.014 . 6.72 0.32 3.5823e-01
5867 1 1 1 1 50 ARG N 121.315 . 120.61 3.9 8.5655e-01
5867 1 1 1 1 50 ARG NE 129.223 M 89.8 12.83 2.1212e-03
5867 1 1 1 1 54 PHE C 168.309 M 175.49 2.13 7.4798e-04
5867 1 1 1 1 54 PHE CA 53.610 . 58.25 2.73 8.9200e-02
5867 1 1 1 1 54 PHE CB 36.295 . 39.95 2.04 7.3187e-02
5867 1 1 1 1 54 PHE CD1 131.689 . 131.38 1.38 8.2282e-01
5867 1 1 1 1 54 PHE CD2 131.689 . 131.33 1.48 8.0834e-01
5867 1 1 1 1 54 PHE CE1 127.553 . 130.48 1.29 2.3269e-02
5867 1 1 1 1 54 PHE CE2 127.553 . 130.6 0.97 1.6824e-03
5867 1 1 1 1 54 PHE CZ 125.974 . 129.11 1.68 6.1948e-02
5867 1 1 1 1 54 PHE H 8.677 . 8.42 0.74 7.2837e-01
5867 1 1 1 1 54 PHE HA 4.857 . 4.62 0.58 6.8282e-01
5867 1 1 1 1 54 PHE HB2 3.493 . 2.99 0.37 1.7400e-01
5867 1 1 1 1 54 PHE HB3 2.508 . 2.97 0.38 2.2406e-01
5867 1 1 1 1 54 PHE HD1 7.017 . 6.91 0.82 8.9618e-01
5867 1 1 1 1 54 PHE HE1 6.773 . 6.95 0.82 8.2910e-01
5867 1 1 1 1 54 PHE HZ 6.984 . 6.92 0.8 9.3624e-01
5867 1 1 1 1 54 PHE N 116.180 . 120.69 4.18 2.8061e-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
5867 1 1 1 1 38 LYS ALA 0.99
5867 1 1 1 1 50 ARG LYS 0.63
5867 1 1 1 1 50 ARG LEU 0.17
5867 1 1 1 1 50 ARG ARG 0.16
5867 1 1 1 1 50 ARG GLY 0.01
5867 1 1 1 1 50 ARG ALA 0.01
5867 1 1 1 1 54 PHE PHE 0.66
5867 1 1 1 1 54 PHE TYR 0.33
stop_
save_
save_AVS
_Software.Sf_category software
_Software.Sf_framecode AVS
_Software.Entry_ID 5867
_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
5867 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
5867 1 "validate protein chemical shift assignments"
stop_
loop_
_Software_citation.Entry_ID
_Software_citation.Software_ID
_Software_citation.Citation_ID
_Software_citation.Citation_label
5867 1 2 $AVS_citation
stop_
save_
save_AVS_citation
_Citation.Sf_category citation
_Citation.Sf_framecode AVS_citation
_Citation.Entry_ID 5867
_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_