data_AVS_bmrb_pdb_report_16181 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16181 _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 10 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 16181 1 1 1 1 12 VAL Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 16181 1 1 1 1 24 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16181 1 1 1 1 56 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16181 1 1 1 1 60 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16181 1 1 1 3 21 CA UNSUPPORTED . . . . . . . 16181 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 10 TRP CA 54.040 . 57.71 2.65 1.6608e-01 16181 1 1 1 1 10 TRP CB 27.800 . 30.16 2.19 2.8120e-01 16181 1 1 1 1 10 TRP CD1 123.640 . 126.16 1.76 1.5220e-01 16181 1 1 1 1 10 TRP CE3 119.000 . 120.38 1.5 3.5757e-01 16181 1 1 1 1 10 TRP CZ2 109.600 A 114.19 1.09 2.5423e-05 16181 1 1 1 1 10 TRP CZ3 118.300 . 121.57 1.76 6.3176e-02 16181 1 1 1 1 10 TRP CH2 121.520 . 123.75 1.34 9.6077e-02 16181 1 1 1 1 10 TRP H 8.839 . 8.35 0.84 5.6047e-01 16181 1 1 1 1 10 TRP HA 5.220 . 4.74 0.55 3.8281e-01 16181 1 1 1 1 10 TRP HB2 2.860 . 3.22 0.36 3.1731e-01 16181 1 1 1 1 10 TRP HB3 3.530 . 3.18 0.36 3.3094e-01 16181 1 1 1 1 10 TRP HD1 7.490 . 7.16 0.34 3.3175e-01 16181 1 1 1 1 10 TRP HE1 9.320 . 10.13 0.53 1.2644e-01 16181 1 1 1 1 10 TRP HE3 7.690 . 7.17 1.03 6.1366e-01 16181 1 1 1 1 10 TRP HZ2 7.240 . 7.14 0.89 9.1054e-01 16181 1 1 1 1 10 TRP HZ3 7.100 . 6.68 1.02 6.8051e-01 16181 1 1 1 1 10 TRP HH2 7.330 . 6.82 0.94 5.8744e-01 16181 1 1 1 1 10 TRP N 126.378 . 121.87 4.58 3.2498e-01 16181 1 1 1 1 12 VAL CA 60.650 . 62.48 3.04 5.4719e-01 16181 1 1 1 1 12 VAL CB 29.280 . 32.66 1.91 7.6788e-02 16181 1 1 1 1 12 VAL CG1 21.220 . 21.38 1.53 9.1671e-01 16181 1 1 1 1 12 VAL CG2 22.680 . 21.31 1.76 4.3633e-01 16181 1 1 1 1 12 VAL H 5.000 S 8.29 0.71 3.5901e-06 16181 1 1 1 1 12 VAL HA 3.033 . 4.16 0.57 4.8020e-02 16181 1 1 1 1 12 VAL HB -1.200 A 1.99 0.33 4.1776e-22 16181 1 1 1 1 12 VAL HG11 -0.187 S 0.84 0.27 1.4255e-04 16181 1 1 1 1 12 VAL HG12 -0.187 S 0.84 0.27 1.4255e-04 16181 1 1 1 1 12 VAL HG13 -0.187 S 0.84 0.27 1.4255e-04 16181 1 1 1 1 12 VAL HG21 0.515 . 0.83 0.29 2.7739e-01 16181 1 1 1 1 12 VAL HG22 0.515 . 0.83 0.29 2.7739e-01 16181 1 1 1 1 12 VAL HG23 0.515 . 0.83 0.29 2.7739e-01 16181 1 1 1 1 24 TYR CA 60.610 . 58.02 2.64 3.2656e-01 16181 1 1 1 1 24 TYR CB 36.540 . 39.16 2.23 2.4004e-01 16181 1 1 1 1 24 TYR CD1 130.460 . 132.54 1.35 1.2338e-01 16181 1 1 1 1 24 TYR CD2 130.460 . 132.26 1.99 3.6572e-01 16181 1 1 1 1 24 TYR CE1 114.690 . 117.81 2.09 1.3548e-01 16181 1 1 1 1 24 TYR CE2 114.690 A 117.91 2.6 2.1554e-01 16181 1 1 1 1 24 TYR H 7.922 . 8.37 0.75 5.5028e-01 16181 1 1 1 1 24 TYR HA 3.990 . 4.63 0.56 2.5310e-01 16181 1 1 1 1 24 TYR HB2 2.910 . 2.91 0.37 1.0000e+00 16181 1 1 1 1 24 TYR HB3 3.390 . 2.91 0.37 1.9453e-01 16181 1 1 1 1 24 TYR HD1 7.400 . 6.87 0.65 4.1485e-01 16181 1 1 1 1 24 TYR HD2 7.400 . 6.86 0.68 4.2713e-01 16181 1 1 1 1 24 TYR HE1 6.890 . 6.64 0.58 6.6644e-01 16181 1 1 1 1 24 TYR HE2 6.890 . 6.63 0.61 6.6994e-01 16181 1 1 1 1 24 TYR N 112.757 . 120.79 4.69 8.6751e-02 16181 1 1 1 1 56 TRP CA 60.610 . 57.71 2.65 2.7381e-01 16181 1 1 1 1 56 TRP CB 27.790 . 30.16 2.19 2.7917e-01 16181 1 1 1 1 56 TRP CD1 124.380 . 126.16 1.76 3.1184e-01 16181 1 1 1 1 56 TRP CE3 115.400 A 120.38 1.5 9.0017e-04 16181 1 1 1 1 56 TRP CZ2 111.400 . 114.19 1.09 1.0478e-02 16181 1 1 1 1 56 TRP CZ3 118.300 . 121.57 1.76 6.3176e-02 16181 1 1 1 1 56 TRP CH2 120.300 . 123.75 1.34 1.0035e-02 16181 1 1 1 1 56 TRP H 8.706 . 8.35 0.84 6.7170e-01 16181 1 1 1 1 56 TRP HA 3.810 . 4.74 0.55 9.0854e-02 16181 1 1 1 1 56 TRP HB2 3.370 . 3.22 0.36 6.7692e-01 16181 1 1 1 1 56 TRP HB3 3.530 . 3.18 0.36 3.3094e-01 16181 1 1 1 1 56 TRP HD1 7.160 . 7.16 0.34 1.0000e+00 16181 1 1 1 1 56 TRP HE1 10.530 . 10.13 0.53 4.5042e-01 16181 1 1 1 1 56 TRP HE3 7.360 . 7.17 1.03 8.5365e-01 16181 1 1 1 1 56 TRP HZ2 7.160 . 7.14 0.89 9.8207e-01 16181 1 1 1 1 56 TRP HZ3 6.870 . 6.68 1.02 8.5223e-01 16181 1 1 1 1 56 TRP HH2 6.780 . 6.82 0.94 9.6606e-01 16181 1 1 1 1 56 TRP N 121.947 . 121.87 4.58 9.8659e-01 16181 1 1 1 1 56 TRP NE1 132.824 . 129.48 2.56 1.9147e-01 16181 1 1 1 1 60 ASP CA 51.100 . 54.52 2.1 1.0340e-01 16181 1 1 1 1 60 ASP CB 35.840 . 40.7 1.67 3.6122e-03 16181 1 1 1 1 60 ASP H 7.530 . 8.33 0.57 1.6046e-01 16181 1 1 1 1 60 ASP HA 4.540 . 4.61 0.31 8.2135e-01 16181 1 1 1 1 60 ASP HB2 1.210 A 2.74 0.29 1.3213e-07 16181 1 1 1 1 60 ASP HB3 2.280 . 2.7 0.29 1.4754e-01 16181 1 1 1 1 60 ASP N 115.380 . 120.73 4.2 2.0273e-01 16181 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 10 TRP CYS 0.99 16181 1 1 1 1 12 VAL CYS 0.55 16181 1 1 1 1 12 VAL VAL 0.43 16181 1 1 1 1 12 VAL LEU 0.01 16181 1 1 1 1 24 TYR CYS 0.77 16181 1 1 1 1 24 TYR TYR 0.21 16181 1 1 1 1 56 TRP CYS 0.99 16181 1 1 1 1 60 ASP CYS 0.4 16181 1 1 1 1 60 ASP ASN 0.32 16181 1 1 1 1 60 ASP MET 0.09 16181 1 1 1 1 60 ASP PRO 0.05 16181 1 1 1 1 60 ASP GLU 0.03 16181 1 1 1 1 60 ASP LYS 0.02 16181 1 1 1 1 60 ASP TYR 0.02 16181 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16181 _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 16181 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16181 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16181 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16181 _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_