data_AVS_bmrb_pdb_report_6142 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6142 _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 6142 1 1 1 1 44 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6142 1 1 1 1 56 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6142 1 1 1 1 60 ILE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6142 1 1 1 1 62 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6142 1 1 1 1 137 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6142 1 1 1 1 142 PHE Anomalous Consistent Consistent Anomalous Consistent 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 6142 1 1 1 1 44 ILE CA 61.2 . 61.59 2.78 8.8843e-01 6142 1 1 1 1 44 ILE CB 37.7 . 38.58 2.09 6.7372e-01 6142 1 1 1 1 44 ILE CG1 29.1 . 27.65 2.32 5.3197e-01 6142 1 1 1 1 44 ILE CG2 18.3 . 17.36 1.6 5.5687e-01 6142 1 1 1 1 44 ILE CD1 18.2 . 13.41 1.91 1.2147e-02 6142 1 1 1 1 44 ILE H 8.56 . 8.26 0.71 6.7263e-01 6142 1 1 1 1 44 ILE HA 4.72 . 4.2 0.56 3.5311e-01 6142 1 1 1 1 44 ILE HB 3.25 M 1.8 0.31 2.9051e-06 6142 1 1 1 1 44 ILE HG2 1.18 . 0.8 0.29 1.9008e-01 6142 1 1 1 1 44 ILE HG12 1.6 . 1.3 0.4 4.5325e-01 6142 1 1 1 1 44 ILE HG13 1.18 . 1.24 0.4 8.8076e-01 6142 1 1 1 1 44 ILE HD1 0.75 . 0.7 0.3 8.6763e-01 6142 1 1 1 1 44 ILE N 106.1 . 121.6 4.72 1.0238e-03 6142 1 1 1 1 56 ARG CA 57.7 . 56.95 2.41 7.5565e-01 6142 1 1 1 1 56 ARG CB 27.6 . 30.66 1.77 8.3843e-02 6142 1 1 1 1 56 ARG H 7.86 . 8.24 0.6 5.2652e-01 6142 1 1 1 1 56 ARG HA 4.1 . 4.27 0.44 6.9923e-01 6142 1 1 1 1 56 ARG HB2 3.41 M 1.79 0.28 7.2205e-09 6142 1 1 1 1 56 ARG HB3 2.09 . 1.78 0.28 2.6823e-01 6142 1 1 1 1 56 ARG N 116.0 . 120.61 3.9 2.3719e-01 6142 1 1 1 1 60 ILE CA 60.3 . 61.59 2.78 6.4263e-01 6142 1 1 1 1 60 ILE CB 45.4 M 38.58 2.09 1.1018e-03 6142 1 1 1 1 60 ILE CD1 18.3 . 13.41 1.91 1.0461e-02 6142 1 1 1 1 60 ILE H 8.86 . 8.26 0.71 3.9807e-01 6142 1 1 1 1 60 ILE HA 4.74 . 4.2 0.56 3.3490e-01 6142 1 1 1 1 60 ILE HB 1.58 . 1.8 0.31 4.7790e-01 6142 1 1 1 1 60 ILE HG12 1.17 . 1.3 0.4 7.4518e-01 6142 1 1 1 1 60 ILE HD1 0.74 . 0.7 0.3 8.9393e-01 6142 1 1 1 1 60 ILE N 119.2 . 121.6 4.72 6.1112e-01 6142 1 1 1 1 62 VAL CA 60.3 . 62.48 3.04 4.7331e-01 6142 1 1 1 1 62 VAL CB 30.7 . 32.66 1.91 3.0481e-01 6142 1 1 1 1 62 VAL CG1 21.2 . 21.38 1.53 9.0635e-01 6142 1 1 1 1 62 VAL CG2 21.2 . 21.31 1.76 9.5016e-01 6142 1 1 1 1 62 VAL H 9.23 . 8.29 0.71 1.8552e-01 6142 1 1 1 1 62 VAL HA 4.67 . 4.16 0.57 3.7093e-01 6142 1 1 1 1 62 VAL HB 3.92 M 1.99 0.33 4.9607e-09 6142 1 1 1 1 62 VAL HG1 0.85 . 0.84 0.27 9.7046e-01 6142 1 1 1 1 62 VAL HG2 0.85 . 0.83 0.29 9.4502e-01 6142 1 1 1 1 62 VAL N 115.6 . 121.02 4.96 2.7451e-01 6142 1 1 1 1 137 LEU CA 56 . 55.65 2.21 8.7416e-01 6142 1 1 1 1 137 LEU CB 42.8 . 42.37 1.86 8.1717e-01 6142 1 1 1 1 137 LEU CD1 24.5 . 24.73 1.71 8.9301e-01 6142 1 1 1 1 137 LEU CD2 27.7 . 24.1 1.78 4.3128e-02 6142 1 1 1 1 137 LEU H 7.29 . 8.22 0.65 1.5250e-01 6142 1 1 1 1 137 LEU HA 4.85 . 4.32 0.47 2.5946e-01 6142 1 1 1 1 137 LEU HB2 2.32 . 1.63 0.34 4.2416e-02 6142 1 1 1 1 137 LEU HB3 1.67 . 1.57 0.36 7.8118e-01 6142 1 1 1 1 137 LEU HD1 1.36 . 0.77 0.27 2.8875e-02 6142 1 1 1 1 137 LEU HD2 1.36 . 0.76 0.28 3.2125e-02 6142 1 1 1 1 137 LEU N 109.3 M 121.98 4.07 1.8365e-03 6142 1 1 1 1 142 PHE CA 60.7 . 58.25 2.73 3.6949e-01 6142 1 1 1 1 142 PHE CB 36.2 . 39.95 2.04 6.6028e-02 6142 1 1 1 1 142 PHE H 9.3 . 8.42 0.74 2.3437e-01 6142 1 1 1 1 142 PHE HA 5.02 . 4.62 0.58 4.9041e-01 6142 1 1 1 1 142 PHE HB2 4.56 M 2.99 0.37 2.2031e-05 6142 1 1 1 1 142 PHE HB3 4.29 M 2.97 0.38 5.1336e-04 6142 1 1 1 1 142 PHE N 118.0 . 120.69 4.18 5.1987e-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 6142 1 1 1 1 44 ILE CYS 0.66 6142 1 1 1 1 44 ILE ILE 0.28 6142 1 1 1 1 44 ILE VAL 0.03 6142 1 1 1 1 44 ILE MET 0.01 6142 1 1 1 1 56 ARG GLN 0.16 6142 1 1 1 1 56 ARG LYS 0.16 6142 1 1 1 1 56 ARG CYS 0.15 6142 1 1 1 1 56 ARG LEU 0.13 6142 1 1 1 1 56 ARG HIS 0.11 6142 1 1 1 1 56 ARG GLU 0.1 6142 1 1 1 1 56 ARG ILE 0.09 6142 1 1 1 1 56 ARG ARG 0.05 6142 1 1 1 1 56 ARG MET 0.01 6142 1 1 1 1 60 ILE GLY 0.84 6142 1 1 1 1 60 ILE CYS 0.15 6142 1 1 1 1 62 VAL VAL 0.56 6142 1 1 1 1 62 VAL CYS 0.43 6142 1 1 1 1 137 LEU LYS 0.37 6142 1 1 1 1 137 LEU CYS 0.29 6142 1 1 1 1 137 LEU LEU 0.19 6142 1 1 1 1 137 LEU ARG 0.1 6142 1 1 1 1 137 LEU GLY 0.03 6142 1 1 1 1 142 PHE CYS 0.29 6142 1 1 1 1 142 PHE ILE 0.24 6142 1 1 1 1 142 PHE GLU 0.15 6142 1 1 1 1 142 PHE TYR 0.11 6142 1 1 1 1 142 PHE VAL 0.07 6142 1 1 1 1 142 PHE PHE 0.05 6142 1 1 1 1 142 PHE MET 0.02 6142 1 1 1 1 142 PHE LYS 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6142 _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 6142 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 6142 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6142 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6142 _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_