data_AVS_bmrb_pdb_report_16613 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16613 _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 1 81 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16613 1 1 1 1 89 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16613 1 1 1 1 166 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16613 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 1 81 LEU CA 53.720 . 55.65 2.21 3.8250e-01 16613 1 1 1 1 81 LEU CB 48.307 . 42.37 1.86 1.4132e-03 16613 1 1 1 1 81 LEU CG 26.117 . 26.77 1.25 6.0139e-01 16613 1 1 1 1 81 LEU CD1 26.888 . 24.73 1.71 2.0695e-01 16613 1 1 1 1 81 LEU CD2 28.794 A 24.1 1.78 8.3623e-03 16613 1 1 1 1 81 LEU H 8.570 . 8.22 0.65 5.9026e-01 16613 1 1 1 1 81 LEU HA 5.777 . 4.32 0.47 1.9352e-03 16613 1 1 1 1 81 LEU HB2 1.577 . 1.63 0.34 8.7613e-01 16613 1 1 1 1 81 LEU HB3 1.232 . 1.57 0.36 3.4779e-01 16613 1 1 1 1 81 LEU HG 2.006 . 1.54 0.33 1.5791e-01 16613 1 1 1 1 81 LEU HD11 0.770 . 0.77 0.27 1.0000e+00 16613 1 1 1 1 81 LEU HD12 0.770 . 0.77 0.27 1.0000e+00 16613 1 1 1 1 81 LEU HD13 0.770 . 0.77 0.27 1.0000e+00 16613 1 1 1 1 81 LEU HD21 0.726 . 0.76 0.28 9.0335e-01 16613 1 1 1 1 81 LEU HD22 0.726 . 0.76 0.28 9.0335e-01 16613 1 1 1 1 81 LEU HD23 0.726 . 0.76 0.28 9.0335e-01 16613 1 1 1 1 81 LEU N 118.360 . 121.98 4.07 3.7377e-01 16613 1 1 1 1 89 VAL CA 70.336 A 62.48 3.04 9.7602e-03 16613 1 1 1 1 89 VAL CB 30.870 . 32.66 1.91 3.4867e-01 16613 1 1 1 1 89 VAL CG1 20.704 . 21.38 1.53 6.5861e-01 16613 1 1 1 1 89 VAL CG2 21.642 . 21.31 1.76 8.5038e-01 16613 1 1 1 1 89 VAL H 8.971 . 8.29 0.71 3.3748e-01 16613 1 1 1 1 89 VAL HA 3.071 . 4.16 0.57 5.6066e-02 16613 1 1 1 1 89 VAL HB 2.471 . 1.99 0.33 1.4496e-01 16613 1 1 1 1 89 VAL HG11 0.041 . 0.84 0.27 3.0838e-03 16613 1 1 1 1 89 VAL HG12 0.041 . 0.84 0.27 3.0838e-03 16613 1 1 1 1 89 VAL HG13 0.041 . 0.84 0.27 3.0838e-03 16613 1 1 1 1 89 VAL HG21 0.724 . 0.83 0.29 7.1473e-01 16613 1 1 1 1 89 VAL HG22 0.724 . 0.83 0.29 7.1473e-01 16613 1 1 1 1 89 VAL HG23 0.724 . 0.83 0.29 7.1473e-01 16613 1 1 1 1 89 VAL N 128.030 . 121.02 4.96 1.5757e-01 16613 1 1 1 1 166 ARG CA 56.865 . 56.95 2.41 9.7186e-01 16613 1 1 1 1 166 ARG CB 30.632 . 30.66 1.77 9.8738e-01 16613 1 1 1 1 166 ARG CG 25.960 . 27.31 1.65 4.1325e-01 16613 1 1 1 1 166 ARG CD 42.934 . 43.1 1.1 8.8005e-01 16613 1 1 1 1 166 ARG H 7.878 . 8.24 0.6 5.4629e-01 16613 1 1 1 1 166 ARG HA 3.938 . 4.27 0.44 4.5052e-01 16613 1 1 1 1 166 ARG HB2 0.298 S 1.79 0.28 9.8988e-08 16613 1 1 1 1 166 ARG HB3 -0.431 A 1.78 0.28 2.8701e-15 16613 1 1 1 1 166 ARG HG2 0.640 S 1.58 0.27 4.9865e-04 16613 1 1 1 1 166 ARG HG3 1.070 . 1.58 0.27 5.8907e-02 16613 1 1 1 1 166 ARG HD2 2.270 S 3.13 0.23 1.8466e-04 16613 1 1 1 1 166 ARG HD3 1.627 S 3.13 0.22 8.3845e-12 16613 1 1 1 1 166 ARG N 124.271 . 120.61 3.9 3.4788e-01 16613 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 1 81 LEU CYS 0.91 16613 1 1 1 1 81 LEU GLY 0.08 16613 1 1 1 1 89 VAL VAL 0.99 16613 1 1 1 1 166 ARG ARG 0.39 16613 1 1 1 1 166 ARG CYS 0.35 16613 1 1 1 1 166 ARG LYS 0.2 16613 1 1 1 1 166 ARG GLY 0.03 16613 1 1 1 1 166 ARG LEU 0.01 16613 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16613 _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.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 16613 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16613 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16613 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16613 _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_