data_AVS_bmrb_pdb_report_15349 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15349 _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 15349 1 1 1 1 34 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 15349 1 1 1 1 41 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15349 1 1 1 1 51 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 15349 1 1 1 1 34 LYS CA 55.250 . 56.84 2.25 4.7977e-01 15349 1 1 1 1 34 LYS CB 35.010 . 32.83 1.88 2.4622e-01 15349 1 1 1 1 34 LYS CG 23.814 . 24.91 1.31 4.0279e-01 15349 1 1 1 1 34 LYS CD 30.136 . 28.78 1.39 3.2929e-01 15349 1 1 1 1 34 LYS CE 41.095 . 41.78 0.98 4.8456e-01 15349 1 1 1 1 34 LYS H 8.609 . 8.22 0.64 5.4331e-01 15349 1 1 1 1 34 LYS HA 4.256 . 4.28 0.45 9.5747e-01 15349 1 1 1 1 34 LYS HB2 1.356 . 1.79 0.25 8.2564e-02 15349 1 1 1 1 34 LYS HB3 1.247 . 1.78 0.26 4.0364e-02 15349 1 1 1 1 34 LYS HG2 0.311 S 1.38 0.27 7.5183e-05 15349 1 1 1 1 34 LYS HG3 -1.110 M 1.37 0.29 1.2126e-17 15349 1 1 1 1 34 LYS HD2 1.108 . 1.61 0.25 4.4643e-02 15349 1 1 1 1 34 LYS HD3 0.949 . 1.61 0.25 8.1933e-03 15349 1 1 1 1 34 LYS HE2 2.053 S 2.93 0.2 1.1599e-05 15349 1 1 1 1 34 LYS HE3 1.265 M 2.93 0.2 8.4329e-17 15349 1 1 1 1 34 LYS N 123.925 . 121.16 4.11 5.0111e-01 15349 1 1 1 1 41 ARG C 176.684 . 176.49 2.16 9.2843e-01 15349 1 1 1 1 41 ARG CA 53.740 . 56.95 2.41 1.8288e-01 15349 1 1 1 1 41 ARG CB 32.642 . 30.66 1.77 2.6281e-01 15349 1 1 1 1 41 ARG CG 27.441 . 27.31 1.65 9.3672e-01 15349 1 1 1 1 41 ARG CD 43.277 . 43.1 1.1 8.7217e-01 15349 1 1 1 1 41 ARG H 8.644 . 8.24 0.6 5.0074e-01 15349 1 1 1 1 41 ARG HA 4.655 . 4.27 0.44 3.8157e-01 15349 1 1 1 1 41 ARG HB2 1.052 . 1.79 0.28 8.3960e-03 15349 1 1 1 1 41 ARG HB3 -0.308 M 1.78 0.28 8.8419e-14 15349 1 1 1 1 41 ARG HG2 0.870 . 1.58 0.27 8.5478e-03 15349 1 1 1 1 41 ARG HG3 0.239 S 1.58 0.27 6.8114e-07 15349 1 1 1 1 41 ARG HD2 2.391 . 3.13 0.23 1.3134e-03 15349 1 1 1 1 41 ARG HD3 2.391 S 3.13 0.22 7.8199e-04 15349 1 1 1 1 41 ARG N 121.145 . 120.61 3.9 8.9089e-01 15349 1 1 1 1 51 PHE CA 55.765 . 58.25 2.73 3.6269e-01 15349 1 1 1 1 51 PHE CB 38.634 . 39.95 2.04 5.1886e-01 15349 1 1 1 1 51 PHE CD1 134.650 M 131.38 1.38 1.7809e-02 15349 1 1 1 1 51 PHE CD2 134.649 . 131.33 1.48 2.4925e-02 15349 1 1 1 1 51 PHE CE1 129.541 . 130.48 1.29 4.6667e-01 15349 1 1 1 1 51 PHE CE2 129.540 . 130.6 0.97 2.7449e-01 15349 1 1 1 1 51 PHE CZ 130.950 . 129.11 1.68 2.7341e-01 15349 1 1 1 1 51 PHE H 9.620 . 8.42 0.74 1.0488e-01 15349 1 1 1 1 51 PHE HA 5.203 . 4.62 0.58 3.1481e-01 15349 1 1 1 1 51 PHE HB2 3.334 . 2.99 0.37 3.5251e-01 15349 1 1 1 1 51 PHE HB3 2.619 . 2.97 0.38 3.5565e-01 15349 1 1 1 1 51 PHE HD1 6.972 . 6.91 0.82 9.3973e-01 15349 1 1 1 1 51 PHE HD2 6.972 . 6.89 0.86 9.2404e-01 15349 1 1 1 1 51 PHE HE1 6.880 . 6.95 0.82 9.3197e-01 15349 1 1 1 1 51 PHE HE2 6.880 . 6.94 0.86 9.4438e-01 15349 1 1 1 1 51 PHE HZ 7.131 . 6.92 0.8 7.9197e-01 15349 1 1 1 1 51 PHE N 117.580 . 120.69 4.18 4.5687e-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 15349 1 1 1 1 34 LYS CYS 0.49 15349 1 1 1 1 34 LYS LYS 0.34 15349 1 1 1 1 34 LYS MET 0.09 15349 1 1 1 1 34 LYS ARG 0.04 15349 1 1 1 1 34 LYS ALA 0.01 15349 1 1 1 1 41 ARG ARG 0.36 15349 1 1 1 1 41 ARG CYS 0.35 15349 1 1 1 1 41 ARG LYS 0.17 15349 1 1 1 1 41 ARG GLY 0.09 15349 1 1 1 1 51 PHE CYS 0.95 15349 1 1 1 1 51 PHE PHE 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15349 _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 15349 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 15349 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15349 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15349 _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_