data_AVS_bmrb_pdb_report_16809 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16809 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 2 31 PHE Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 16809 1 1 1 2 34 ARG Anomalous Consistent Consistent Duplicate Suspicious Anomalous . . 16809 1 1 1 2 54 GLU Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 16809 1 1 1 2 57 CYS Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 16809 1 1 1 2 72 ARG Anomalous Consistent Consistent Duplicate Suspicious Anomalous . . 16809 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 2 31 PHE C 166.46 A 175.42 1.99 6.7155e-06 16809 1 1 1 2 31 PHE CA 53.36 D 58.08 2.57 6.6273e-02 16809 1 1 1 2 31 PHE CB 42.05 D 39.99 2.09 3.2431e-01 16809 1 1 1 2 31 PHE H 8.88 D 8.36 0.72 4.7016e-01 16809 1 1 1 2 31 PHE HA 5.97 D 4.63 0.57 1.8729e-02 16809 1 1 1 2 31 PHE HB2 2.77 D 3 0.37 5.3419e-01 16809 1 1 1 2 31 PHE HB3 2.88 D 2.93 0.4 9.0052e-01 16809 1 1 1 2 31 PHE HD1 7.34 D 7.06 0.31 3.6641e-01 16809 1 1 1 2 31 PHE HD2 6.52 D 7.06 0.31 8.1520e-02 16809 1 1 1 2 31 PHE HE1 6.58 D 7.08 0.31 1.0677e-01 16809 1 1 1 2 31 PHE HE2 6.53 D 7.08 0.32 8.5660e-02 16809 1 1 1 2 31 PHE N 120.08 D 120.45 4.18 9.2947e-01 16809 1 1 1 2 34 ARG C 169.07 S 176.41 2.03 2.9946e-04 16809 1 1 1 2 34 ARG CA 50.41 D 56.77 2.31 5.9007e-03 16809 1 1 1 2 34 ARG CB 31.08 D 30.7 1.83 8.3550e-01 16809 1 1 1 2 34 ARG CG 23.76 D 27.21 1.2 4.0403e-03 16809 1 1 1 2 34 ARG CD 41.33 D 43.16 0.88 3.7567e-02 16809 1 1 1 2 34 ARG H 9.47 D 8.24 0.61 4.3759e-02 16809 1 1 1 2 34 ARG HA 5.29 D 4.3 0.46 3.1384e-02 16809 1 1 1 2 34 ARG HB2 2.10 D 1.79 0.27 2.5091e-01 16809 1 1 1 2 34 ARG HB3 1.39 D 1.76 0.28 1.8636e-01 16809 1 1 1 2 34 ARG HD2 3.10 D 3.12 0.24 9.3359e-01 16809 1 1 1 2 34 ARG HD3 2.57 D 3.1 0.26 4.1504e-02 16809 1 1 1 2 34 ARG HE 7.29 D 7.4 0.63 8.6139e-01 16809 1 1 1 2 34 ARG N 124.12 D 120.8 3.68 3.6696e-01 16809 1 1 1 2 34 ARG NE 118.55 A 84.63 1.68 0.0000e+00 16809 1 1 1 2 54 GLU C 166.79 A 176.87 1.95 2.3506e-07 16809 1 1 1 2 54 GLU CA 53.05 D 57.32 2.09 4.1046e-02 16809 1 1 1 2 54 GLU CB 26.95 D 30.01 1.72 7.5228e-02 16809 1 1 1 2 54 GLU CG 33.44 D 36.11 1.19 2.4852e-02 16809 1 1 1 2 54 GLU H 7.33 D 8.33 0.59 9.0092e-02 16809 1 1 1 2 54 GLU HA 4.10 D 4.25 0.41 7.1447e-01 16809 1 1 1 2 54 GLU HB2 1.54 D 2.02 0.21 2.2271e-02 16809 1 1 1 2 54 GLU HB3 1.79 D 1.99 0.23 3.8454e-01 16809 1 1 1 2 54 GLU N 124.64 D 120.67 3.48 2.5395e-01 16809 1 1 1 2 57 CYS C 166.15 A 174.95 2.07 2.1262e-05 16809 1 1 1 2 57 CYS CA 54.21 D 58.3 3.33 2.1936e-01 16809 1 1 1 2 57 CYS CB 27.48 D 32.49 6.01 4.0450e-01 16809 1 1 1 2 57 CYS H 8.18 D 8.39 0.67 7.5395e-01 16809 1 1 1 2 57 CYS HA 4.45 D 4.66 0.55 7.0260e-01 16809 1 1 1 2 57 CYS HB2 2.93 D 2.96 0.44 9.4564e-01 16809 1 1 1 2 57 CYS HB3 2.61 D 2.89 0.46 5.4273e-01 16809 1 1 1 2 57 CYS N 113.09 D 120.17 4.64 1.2704e-01 16809 1 1 1 2 72 ARG C 169.40 S 176.41 2.03 5.5397e-04 16809 1 1 1 2 72 ARG CA 51.91 D 56.77 2.31 3.5388e-02 16809 1 1 1 2 72 ARG CB 30.53 D 30.7 1.83 9.2599e-01 16809 1 1 1 2 72 ARG CG 26.17 D 27.21 1.2 3.8612e-01 16809 1 1 1 2 72 ARG CD 41.33 D 43.16 0.88 3.7567e-02 16809 1 1 1 2 72 ARG H 7.27 D 8.24 0.61 1.1180e-01 16809 1 1 1 2 72 ARG HA 4.46 D 4.3 0.46 7.2797e-01 16809 1 1 1 2 72 ARG HB2 1.82 D 1.79 0.27 9.1153e-01 16809 1 1 1 2 72 ARG HB3 1.36 D 1.76 0.28 1.5313e-01 16809 1 1 1 2 72 ARG HD2 2.90 D 3.12 0.24 3.5932e-01 16809 1 1 1 2 72 ARG HD3 2.87 D 3.1 0.26 3.7636e-01 16809 1 1 1 2 72 ARG HE 6.79 D 7.4 0.63 3.3292e-01 16809 1 1 1 2 72 ARG N 119.54 D 120.8 3.68 7.3206e-01 16809 1 1 1 2 72 ARG NE 119.27 A 84.63 1.68 0.0000e+00 16809 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 2 31 PHE ASP 0.3 16809 1 1 1 2 31 PHE LEU 0.27 16809 1 1 1 2 31 PHE LYS 0.12 16809 1 1 1 2 31 PHE ARG 0.07 16809 1 1 1 2 31 PHE ASN 0.06 16809 1 1 1 2 31 PHE PHE 0.05 16809 1 1 1 2 31 PHE CYS 0.04 16809 1 1 1 2 31 PHE TYR 0.03 16809 1 1 1 2 34 ARG CYS 0.58 16809 1 1 1 2 34 ARG LYS 0.24 16809 1 1 1 2 34 ARG ALA 0.13 16809 1 1 1 2 34 ARG GLY 0.02 16809 1 1 1 2 54 GLU CYS 0.34 16809 1 1 1 2 54 GLU GLN 0.27 16809 1 1 1 2 54 GLU ARG 0.21 16809 1 1 1 2 54 GLU LYS 0.1 16809 1 1 1 2 54 GLU PRO 0.02 16809 1 1 1 2 54 GLU MET 0.01 16809 1 1 1 2 57 CYS LEU 0.24 16809 1 1 1 2 57 CYS ARG 0.19 16809 1 1 1 2 57 CYS GLN 0.13 16809 1 1 1 2 57 CYS CYS 0.12 16809 1 1 1 2 57 CYS HIS 0.09 16809 1 1 1 2 57 CYS TRP 0.06 16809 1 1 1 2 57 CYS LYS 0.06 16809 1 1 1 2 57 CYS GLU 0.04 16809 1 1 1 2 57 CYS MET 0.01 16809 1 1 1 2 72 ARG CYS 0.54 16809 1 1 1 2 72 ARG LYS 0.25 16809 1 1 1 2 72 ARG ARG 0.17 16809 1 1 1 2 72 ARG LEU 0.01 16809 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16809 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 16809 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16809 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16809 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16809 _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_