data_AVS_bmrb_pdb_report_6015 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6015 _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 6015 1 1 1 1 51 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6015 1 1 1 1 53 LYS Anomalous Suspicious Suspicious Suspicious Anomalous Consistent "CE > CB" 0.9990 6015 1 1 1 1 70 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6015 1 1 1 1 90 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6015 1 1 1 1 112 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 6015 1 1 1 1 51 TRP C 178.190 . 176.1 1.89 2.6880e-01 6015 1 1 1 1 51 TRP CA 54.888 . 57.71 2.65 2.8692e-01 6015 1 1 1 1 51 TRP CB 32.151 . 30.16 2.19 3.6328e-01 6015 1 1 1 1 51 TRP CZ2 110.815 M 114.19 1.09 1.9593e-03 6015 1 1 1 1 51 TRP H 9.307 . 8.35 0.84 2.5458e-01 6015 1 1 1 1 51 TRP HA 5.469 . 4.74 0.55 1.8502e-01 6015 1 1 1 1 51 TRP HB2 2.966 . 3.22 0.36 4.8046e-01 6015 1 1 1 1 51 TRP HB3 3.150 . 3.18 0.36 9.3359e-01 6015 1 1 1 1 51 TRP HD1 7.129 . 7.16 0.34 9.2735e-01 6015 1 1 1 1 51 TRP HE1 10.779 . 10.13 0.53 2.2075e-01 6015 1 1 1 1 51 TRP HZ2 7.306 . 7.14 0.89 8.5204e-01 6015 1 1 1 1 51 TRP N 124.274 . 121.87 4.58 5.9966e-01 6015 1 1 1 1 51 TRP NE1 132.630 . 129.48 2.56 2.1852e-01 6015 1 1 1 1 53 LYS C 176.935 . 176.46 2.05 8.1677e-01 6015 1 1 1 1 53 LYS CA 55.618 . 56.84 2.25 5.8705e-01 6015 1 1 1 1 53 LYS CB 35.491 . 32.83 1.88 1.5694e-01 6015 1 1 1 1 53 LYS CG 26.068 . 24.91 1.31 3.7671e-01 6015 1 1 1 1 53 LYS CE 31.566 M 41.78 0.98 1.9584e-25 6015 1 1 1 1 53 LYS H 8.627 . 8.22 0.64 5.2482e-01 6015 1 1 1 1 53 LYS HA 4.131 . 4.28 0.45 7.4056e-01 6015 1 1 1 1 53 LYS HB2 1.455 . 1.79 0.25 1.8025e-01 6015 1 1 1 1 53 LYS HB3 1.215 . 1.78 0.26 2.9775e-02 6015 1 1 1 1 53 LYS HG2 0.998 . 1.38 0.27 1.5712e-01 6015 1 1 1 1 53 LYS HG3 0.081 S 1.37 0.29 8.7962e-06 6015 1 1 1 1 53 LYS HD2 1.317 . 1.61 0.25 2.4120e-01 6015 1 1 1 1 53 LYS HE2 2.887 . 2.93 0.2 8.2977e-01 6015 1 1 1 1 53 LYS HE3 2.527 . 2.93 0.2 4.3905e-02 6015 1 1 1 1 53 LYS N 121.470 . 121.16 4.11 9.3988e-01 6015 1 1 1 1 70 HIS C 180.245 M 175.19 2.14 1.8169e-02 6015 1 1 1 1 70 HIS CA 55.534 . 56.37 2.4 7.2759e-01 6015 1 1 1 1 70 HIS CB 34.212 . 29.95 2.15 4.7443e-02 6015 1 1 1 1 70 HIS H 8.691 . 8.25 0.74 5.5121e-01 6015 1 1 1 1 70 HIS HA 5.068 . 4.62 0.51 3.7971e-01 6015 1 1 1 1 70 HIS HB2 3.122 . 3.12 0.43 9.9629e-01 6015 1 1 1 1 70 HIS HB3 2.991 . 3.11 0.45 7.9144e-01 6015 1 1 1 1 70 HIS N 121.706 . 119.44 4.52 6.1614e-01 6015 1 1 1 1 90 GLN CA 51.490 . 56.62 2.19 1.9157e-02 6015 1 1 1 1 90 GLN CB 30.071 . 29.1 1.97 6.2209e-01 6015 1 1 1 1 90 GLN CG 32.598 . 33.72 1.1 3.0773e-01 6015 1 1 1 1 90 GLN H 5.581 M 8.22 0.62 2.0770e-05 6015 1 1 1 1 90 GLN HA 4.644 . 4.28 0.44 4.0808e-01 6015 1 1 1 1 90 GLN HB2 1.960 . 2.05 0.28 7.4789e-01 6015 1 1 1 1 90 GLN HG2 2.159 . 2.32 0.29 5.7878e-01 6015 1 1 1 1 90 GLN HE21 6.982 . 7.17 0.46 6.8276e-01 6015 1 1 1 1 90 GLN HE22 6.644 . 7.07 0.49 3.8464e-01 6015 1 1 1 1 90 GLN N 119.435 . 119.92 4.01 9.0373e-01 6015 1 1 1 1 90 GLN NE2 116.765 . 111.81 2.2 2.4305e-02 6015 1 1 1 1 112 PHE C 181.700 M 175.49 2.13 3.5513e-03 6015 1 1 1 1 112 PHE CA 56.983 . 58.25 2.73 6.4257e-01 6015 1 1 1 1 112 PHE CB 39.907 . 39.95 2.04 9.8318e-01 6015 1 1 1 1 112 PHE CD1 129.653 . 131.38 1.38 2.1077e-01 6015 1 1 1 1 112 PHE H 8.559 . 8.42 0.74 8.5100e-01 6015 1 1 1 1 112 PHE HA 4.988 . 4.62 0.58 5.2577e-01 6015 1 1 1 1 112 PHE HB2 2.909 . 2.99 0.37 8.2671e-01 6015 1 1 1 1 112 PHE HB3 2.713 . 2.97 0.38 4.9884e-01 6015 1 1 1 1 112 PHE HD1 6.788 . 6.91 0.82 8.8173e-01 6015 1 1 1 1 112 PHE N 121.303 . 120.69 4.18 8.8341e-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 6015 1 1 1 1 51 TRP CYS 0.94 6015 1 1 1 1 51 TRP HIS 0.03 6015 1 1 1 1 51 TRP TRP 0.01 6015 1 1 1 1 53 LYS CYS 0.91 6015 1 1 1 1 53 LYS MET 0.08 6015 1 1 1 1 70 HIS CYS 0.21 6015 1 1 1 1 70 HIS MET 0.2 6015 1 1 1 1 70 HIS GLN 0.2 6015 1 1 1 1 70 HIS LYS 0.16 6015 1 1 1 1 70 HIS GLU 0.08 6015 1 1 1 1 70 HIS HIS 0.03 6015 1 1 1 1 70 HIS TRP 0.03 6015 1 1 1 1 70 HIS ARG 0.02 6015 1 1 1 1 70 HIS TYR 0.01 6015 1 1 1 1 70 HIS VAL 0.01 6015 1 1 1 1 90 GLN CYS 0.36 6015 1 1 1 1 90 GLN MET 0.21 6015 1 1 1 1 90 GLN LYS 0.14 6015 1 1 1 1 90 GLN GLN 0.13 6015 1 1 1 1 90 GLN PRO 0.08 6015 1 1 1 1 90 GLN ARG 0.04 6015 1 1 1 1 90 GLN GLU 0.01 6015 1 1 1 1 112 PHE TYR 0.42 6015 1 1 1 1 112 PHE CYS 0.3 6015 1 1 1 1 112 PHE PHE 0.27 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6015 _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 6015 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 6015 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6015 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6015 _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_