data_AVS_bmrb_pdb_report_16849 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16849 _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 5 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 6 CYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 16849 1 1 1 1 6 CYS . . . . . . "H > HB3" 0.9986 16849 1 1 1 1 8 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 9 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 11 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD1 > HA" 1.0000 16849 1 1 1 1 37 TRP Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 38 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 39 CYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 16849 1 1 1 1 39 CYS . . . . . . "H > HB3" 0.9986 16849 1 1 1 1 40 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 41 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 42 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 43 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 44 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 48 GLU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 1 49 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 16849 1 1 1 2 1 NI UNSUPPORTED . . . . . . . 16849 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 5 VAL H 10.621 . 8.29 0.71 1.0267e-03 16849 1 1 1 1 5 VAL HA 7.121 A 4.16 0.57 2.0501e-07 16849 1 1 1 1 5 VAL HB 3.016 . 1.99 0.33 1.8766e-03 16849 1 1 1 1 5 VAL HG11 1.785 S 0.84 0.27 4.6526e-04 16849 1 1 1 1 5 VAL HG12 1.785 S 0.84 0.27 4.6526e-04 16849 1 1 1 1 5 VAL HG13 1.785 S 0.84 0.27 4.6526e-04 16849 1 1 1 1 5 VAL HG21 1.956 S 0.83 0.29 1.0328e-04 16849 1 1 1 1 5 VAL HG22 1.956 S 0.83 0.29 1.0328e-04 16849 1 1 1 1 5 VAL HG23 1.956 S 0.83 0.29 1.0328e-04 16849 1 1 1 1 6 CYS H 11.340 A 8.42 0.66 9.6781e-06 16849 1 1 1 1 6 CYS HA -9.858 A 4.73 0.57 0.0000e+00 16849 1 1 1 1 6 CYS HB2 199.610 A 2.95 0.43 0.0000e+00 16849 1 1 1 1 6 CYS HB3 162.630 A 2.98 0.45 0.0000e+00 16849 1 1 1 1 8 VAL H 14.710 A 8.29 0.71 1.5347e-19 16849 1 1 1 1 8 VAL HA 4.991 . 4.16 0.57 1.4487e-01 16849 1 1 1 1 8 VAL HB -27.480 A 1.99 0.33 0.0000e+00 16849 1 1 1 1 8 VAL HG11 -8.398 A 0.84 0.27 0.0000e+00 16849 1 1 1 1 8 VAL HG12 -8.398 A 0.84 0.27 0.0000e+00 16849 1 1 1 1 8 VAL HG13 -8.398 A 0.84 0.27 0.0000e+00 16849 1 1 1 1 8 VAL HG21 -2.300 S 0.83 0.29 3.7104e-27 16849 1 1 1 1 8 VAL HG22 -2.300 S 0.83 0.29 3.7104e-27 16849 1 1 1 1 8 VAL HG23 -2.300 S 0.83 0.29 3.7104e-27 16849 1 1 1 1 9 CYS HA 8.785 A 4.73 0.57 1.1270e-12 16849 1 1 1 1 9 CYS HB2 363.580 A 2.95 0.43 0.0000e+00 16849 1 1 1 1 9 CYS HB3 363.580 A 2.98 0.45 0.0000e+00 16849 1 1 1 1 11 TYR HA 0.442 A 4.63 0.56 7.5135e-14 16849 1 1 1 1 11 TYR HB2 -21.230 A 2.91 0.37 0.0000e+00 16849 1 1 1 1 11 TYR HB3 -21.230 A 2.91 0.37 0.0000e+00 16849 1 1 1 1 11 TYR HD1 0.190 A 6.87 0.65 8.9541e-25 16849 1 1 1 1 37 TRP H 8.165 . 8.35 0.84 8.2569e-01 16849 1 1 1 1 37 TRP HA 4.817 . 4.74 0.55 8.8866e-01 16849 1 1 1 1 37 TRP HB2 3.518 . 3.22 0.36 4.0780e-01 16849 1 1 1 1 37 TRP HB3 3.624 . 3.18 0.36 2.1745e-01 16849 1 1 1 1 37 TRP HD1 7.668 . 7.16 0.34 1.3514e-01 16849 1 1 1 1 37 TRP HE1 11.835 . 10.13 0.53 1.2955e-03 16849 1 1 1 1 37 TRP HE3 8.150 . 7.17 1.03 3.4137e-01 16849 1 1 1 1 37 TRP HZ2 8.120 . 7.14 0.89 2.7084e-01 16849 1 1 1 1 37 TRP HZ3 8.711 A 6.68 1.02 4.6462e-02 16849 1 1 1 1 37 TRP HH2 9.587 . 6.82 0.94 3.2440e-03 16849 1 1 1 1 38 VAL H 7.429 . 8.29 0.71 2.2525e-01 16849 1 1 1 1 38 VAL HA 6.472 A 4.16 0.57 4.9890e-05 16849 1 1 1 1 38 VAL HB 3.425 A 1.99 0.33 1.3708e-05 16849 1 1 1 1 38 VAL HG11 1.577 . 0.84 0.27 6.3406e-03 16849 1 1 1 1 38 VAL HG12 1.577 . 0.84 0.27 6.3406e-03 16849 1 1 1 1 38 VAL HG13 1.577 . 0.84 0.27 6.3406e-03 16849 1 1 1 1 38 VAL HG21 1.318 . 0.83 0.29 9.2422e-02 16849 1 1 1 1 38 VAL HG22 1.318 . 0.83 0.29 9.2422e-02 16849 1 1 1 1 38 VAL HG23 1.318 . 0.83 0.29 9.2422e-02 16849 1 1 1 1 39 CYS H 11.767 A 8.42 0.66 3.9529e-07 16849 1 1 1 1 39 CYS HB2 189.410 A 2.95 0.43 0.0000e+00 16849 1 1 1 1 39 CYS HB3 167.640 A 2.98 0.45 0.0000e+00 16849 1 1 1 1 40 PRO HA 5.751 S 4.41 0.36 1.9532e-04 16849 1 1 1 1 40 PRO HB2 0.417 S 2.05 0.39 2.8244e-05 16849 1 1 1 1 40 PRO HB3 1.534 . 2.05 0.39 1.8581e-01 16849 1 1 1 1 40 PRO HG2 -1.721 A 1.93 0.36 3.6089e-24 16849 1 1 1 1 40 PRO HG3 1.088 . 1.92 0.37 2.4535e-02 16849 1 1 1 1 40 PRO HD2 4.460 . 3.64 0.36 2.2740e-02 16849 1 1 1 1 41 VAL H 15.050 A 8.29 0.71 1.7131e-21 16849 1 1 1 1 41 VAL HA 5.002 . 4.16 0.57 1.3962e-01 16849 1 1 1 1 41 VAL HB -26.120 A 1.99 0.33 0.0000e+00 16849 1 1 1 1 41 VAL HG11 -1.692 A 0.84 0.27 6.7378e-21 16849 1 1 1 1 41 VAL HG12 -1.692 A 0.84 0.27 6.7378e-21 16849 1 1 1 1 41 VAL HG13 -1.692 A 0.84 0.27 6.7378e-21 16849 1 1 1 1 41 VAL HG21 -7.639 A 0.83 0.29 0.0000e+00 16849 1 1 1 1 41 VAL HG22 -7.639 A 0.83 0.29 0.0000e+00 16849 1 1 1 1 41 VAL HG23 -7.639 A 0.83 0.29 0.0000e+00 16849 1 1 1 1 42 CYS HA 8.461 A 4.73 0.57 5.9251e-11 16849 1 1 1 1 42 CYS HB2 362.040 A 2.95 0.43 0.0000e+00 16849 1 1 1 1 42 CYS HB3 270.560 A 2.98 0.45 0.0000e+00 16849 1 1 1 1 43 GLY HA2 6.946 A 3.95 0.4 6.8874e-14 16849 1 1 1 1 43 GLY HA3 6.176 A 3.93 0.4 1.9656e-08 16849 1 1 1 1 44 ALA HA 2.019 S 4.26 0.42 9.5169e-08 16849 1 1 1 1 44 ALA HB1 -14.040 A 1.38 0.25 0.0000e+00 16849 1 1 1 1 44 ALA HB2 -14.040 A 1.38 0.25 0.0000e+00 16849 1 1 1 1 44 ALA HB3 -14.040 A 1.38 0.25 0.0000e+00 16849 1 1 1 1 48 GLU H 7.891 . 8.34 0.61 4.6169e-01 16849 1 1 1 1 48 GLU HA 3.560 . 4.26 0.43 1.0354e-01 16849 1 1 1 1 48 GLU HB2 -1.470 A 2.04 0.22 2.6490e-57 16849 1 1 1 1 48 GLU HB3 -1.633 A 2.04 0.23 2.0823e-57 16849 1 1 1 1 48 GLU HG2 -0.674 A 2.31 0.21 7.9967e-46 16849 1 1 1 1 48 GLU HG3 0.111 A 2.31 0.21 1.1687e-25 16849 1 1 1 1 49 PHE H 8.470 . 8.42 0.74 9.4613e-01 16849 1 1 1 1 49 PHE HA 6.898 A 4.62 0.58 8.5803e-05 16849 1 1 1 1 49 PHE HB2 5.140 A 2.99 0.37 6.2171e-09 16849 1 1 1 1 49 PHE HB3 4.211 A 2.97 0.38 1.0916e-03 16849 1 1 1 1 49 PHE HD1 9.756 A 6.91 0.82 5.1904e-04 16849 1 1 1 1 49 PHE HD2 9.756 A 6.89 0.86 8.6051e-04 16849 1 1 1 1 49 PHE HE1 14.080 A 6.95 0.82 3.4646e-18 16849 1 1 1 1 49 PHE HZ 20.340 A 6.92 0.8 3.7186e-63 16849 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16849 _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 16849 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16849 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16849 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16849 _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_