data_AVS_bmrb_pdb_report_4114 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4114 _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 4114 1 1 1 1 10 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4114 1 1 1 1 14 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4114 1 1 1 1 86 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4114 1 1 1 1 87 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4114 1 1 1 1 100 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 4114 1 1 1 1 107 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 4114 1 1 1 1 10 TRP CA 58.510 . 57.71 2.65 7.6274e-01 4114 1 1 1 1 10 TRP CB 28.880 . 30.16 2.19 5.5890e-01 4114 1 1 1 1 10 TRP CD1 130.600 M 126.16 1.76 1.1645e-02 4114 1 1 1 1 10 TRP CE3 123.187 . 120.38 1.5 6.1299e-02 4114 1 1 1 1 10 TRP CZ2 113.241 . 114.19 1.09 3.8395e-01 4114 1 1 1 1 10 TRP CZ3 121.322 . 121.57 1.76 8.8794e-01 4114 1 1 1 1 10 TRP CH2 123.908 . 123.75 1.34 9.0614e-01 4114 1 1 1 1 10 TRP H 8.560 . 8.35 0.84 8.0259e-01 4114 1 1 1 1 10 TRP HA 4.270 . 4.74 0.55 3.9280e-01 4114 1 1 1 1 10 TRP HB2 2.820 . 3.22 0.36 2.6652e-01 4114 1 1 1 1 10 TRP HB3 3.360 . 3.18 0.36 6.1707e-01 4114 1 1 1 1 10 TRP HD1 7.340 . 7.16 0.34 5.9652e-01 4114 1 1 1 1 10 TRP HE1 10.000 . 10.13 0.53 8.0624e-01 4114 1 1 1 1 10 TRP HE3 7.710 . 7.17 1.03 6.0009e-01 4114 1 1 1 1 10 TRP HZ2 7.010 . 7.14 0.89 8.8387e-01 4114 1 1 1 1 10 TRP HZ3 6.910 . 6.68 1.02 8.2160e-01 4114 1 1 1 1 10 TRP HH2 7.270 . 6.82 0.94 6.3214e-01 4114 1 1 1 1 10 TRP N 123.490 . 121.87 4.58 7.2355e-01 4114 1 1 1 1 10 TRP NE1 128.200 . 129.48 2.56 6.1707e-01 4114 1 1 1 1 14 GLU CA 60.280 . 57.42 2.19 1.9157e-01 4114 1 1 1 1 14 GLU CB 32.100 . 30.07 1.84 2.6991e-01 4114 1 1 1 1 14 GLU CG 38.556 . 36.01 1.51 9.1778e-02 4114 1 1 1 1 14 GLU H 7.940 . 8.34 0.61 5.1199e-01 4114 1 1 1 1 14 GLU HA 4.010 . 4.26 0.43 5.6097e-01 4114 1 1 1 1 14 GLU HB2 2.660 . 2.04 0.22 4.8296e-03 4114 1 1 1 1 14 GLU HB3 2.430 . 2.04 0.23 8.9952e-02 4114 1 1 1 1 14 GLU HG2 2.520 . 2.31 0.21 3.1731e-01 4114 1 1 1 1 14 GLU HG3 2.070 . 2.31 0.21 2.5310e-01 4114 1 1 1 1 14 GLU N 7.940 M 120.68 3.68 0.0000e+00 4114 1 1 1 1 86 LYS CA 59.180 . 56.84 2.25 2.9834e-01 4114 1 1 1 1 86 LYS CB 32.850 . 32.83 1.88 9.9151e-01 4114 1 1 1 1 86 LYS CG 23.570 . 24.91 1.31 3.0635e-01 4114 1 1 1 1 86 LYS CD 29.620 . 28.78 1.39 5.4563e-01 4114 1 1 1 1 86 LYS CE 42.000 . 41.78 0.98 8.2238e-01 4114 1 1 1 1 86 LYS H 7.130 . 8.22 0.64 8.8545e-02 4114 1 1 1 1 86 LYS HA 4.040 . 4.28 0.45 5.9380e-01 4114 1 1 1 1 86 LYS HB2 1.910 . 1.79 0.25 6.3123e-01 4114 1 1 1 1 86 LYS HB3 1.964 . 1.78 0.26 4.7914e-01 4114 1 1 1 1 86 LYS HG2 1.840 . 1.38 0.27 8.8436e-02 4114 1 1 1 1 86 LYS HG3 1.510 . 1.37 0.29 6.2927e-01 4114 1 1 1 1 86 LYS HD2 1.740 . 1.61 0.25 6.0306e-01 4114 1 1 1 1 86 LYS HD3 1.660 . 1.61 0.25 8.4148e-01 4114 1 1 1 1 86 LYS HE2 2.980 . 2.93 0.2 8.0259e-01 4114 1 1 1 1 86 LYS HE3 2.870 . 2.93 0.2 7.6418e-01 4114 1 1 1 1 86 LYS N 115.650 . 121.16 4.11 1.8004e-01 4114 1 1 1 1 86 LYS NZ 7.770 M 71.86 52.41 2.2138e-01 4114 1 1 1 1 87 LEU CA 54.690 . 55.65 2.21 6.6401e-01 4114 1 1 1 1 87 LEU H 4.300 M 8.22 0.65 1.6318e-09 4114 1 1 1 1 87 LEU HB2 2.070 . 1.63 0.34 1.9562e-01 4114 1 1 1 1 87 LEU HB3 1.790 . 1.57 0.36 5.4113e-01 4114 1 1 1 1 87 LEU HG 1.640 . 1.54 0.33 7.6187e-01 4114 1 1 1 1 87 LEU HD1 0.930 . 0.77 0.27 5.5345e-01 4114 1 1 1 1 87 LEU HD2 0.880 . 0.76 0.28 6.6823e-01 4114 1 1 1 1 87 LEU N 116.840 . 121.98 4.07 2.0663e-01 4114 1 1 1 1 100 TRP CA 60.840 . 57.71 2.65 2.3755e-01 4114 1 1 1 1 100 TRP CB 28.876 . 30.16 2.19 5.5767e-01 4114 1 1 1 1 100 TRP CD1 128.100 . 126.16 1.76 2.7034e-01 4114 1 1 1 1 100 TRP CE3 120.079 . 120.38 1.5 8.4096e-01 4114 1 1 1 1 100 TRP CZ2 125.052 M 114.19 1.09 2.1657e-23 4114 1 1 1 1 100 TRP CZ3 121.322 . 121.57 1.76 8.8794e-01 4114 1 1 1 1 100 TRP CH2 125.052 . 123.75 1.34 3.3123e-01 4114 1 1 1 1 100 TRP H 8.860 . 8.35 0.84 5.4376e-01 4114 1 1 1 1 100 TRP HA 3.860 . 4.74 0.55 1.0960e-01 4114 1 1 1 1 100 TRP HB2 2.980 . 3.22 0.36 5.0499e-01 4114 1 1 1 1 100 TRP HB3 3.140 . 3.18 0.36 9.1153e-01 4114 1 1 1 1 100 TRP HD1 7.080 . 7.16 0.34 8.1398e-01 4114 1 1 1 1 100 TRP HE1 10.250 . 10.13 0.53 8.2088e-01 4114 1 1 1 1 100 TRP HE3 7.240 . 7.17 1.03 9.4582e-01 4114 1 1 1 1 100 TRP HZ2 7.090 . 7.14 0.89 9.5520e-01 4114 1 1 1 1 100 TRP HZ3 6.930 . 6.68 1.02 8.0638e-01 4114 1 1 1 1 100 TRP HH2 7.050 . 6.82 0.94 8.0670e-01 4114 1 1 1 1 100 TRP N 122.300 . 121.87 4.58 9.2520e-01 4114 1 1 1 1 100 TRP NE1 129.100 . 129.48 2.56 8.8200e-01 4114 1 1 1 1 107 LYS CA 56.650 . 56.84 2.25 9.3270e-01 4114 1 1 1 1 107 LYS CB 33.000 . 32.83 1.88 9.2795e-01 4114 1 1 1 1 107 LYS CG 24.720 . 24.91 1.31 8.8468e-01 4114 1 1 1 1 107 LYS CD 29.050 . 28.78 1.39 8.4598e-01 4114 1 1 1 1 107 LYS CE 41.850 . 41.78 0.98 9.4306e-01 4114 1 1 1 1 107 LYS H 8.120 . 8.22 0.64 8.7584e-01 4114 1 1 1 1 107 LYS HA 4.230 . 4.28 0.45 9.1153e-01 4114 1 1 1 1 107 LYS HB2 1.800 . 1.79 0.25 9.6809e-01 4114 1 1 1 1 107 LYS HB3 1.780 . 1.78 0.26 1.0000e+00 4114 1 1 1 1 107 LYS HG2 1.420 . 1.38 0.27 8.8223e-01 4114 1 1 1 1 107 LYS HG3 1.330 . 1.37 0.29 8.9030e-01 4114 1 1 1 1 107 LYS HD2 1.610 . 1.61 0.25 1.0000e+00 4114 1 1 1 1 107 LYS HD3 1.610 . 1.61 0.25 1.0000e+00 4114 1 1 1 1 107 LYS HE2 2.880 . 2.93 0.2 8.0259e-01 4114 1 1 1 1 107 LYS HE3 2.880 . 2.93 0.2 8.0259e-01 4114 1 1 1 1 107 LYS N 121.830 . 121.16 4.11 8.7051e-01 4114 1 1 1 1 107 LYS NZ 8.010 M 71.86 52.41 2.2312e-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 4114 1 1 1 1 10 TRP CYS 0.6 4114 1 1 1 1 10 TRP TRP 0.23 4114 1 1 1 1 10 TRP HIS 0.16 4114 1 1 1 1 14 GLU CYS 0.62 4114 1 1 1 1 14 GLU ILE 0.25 4114 1 1 1 1 14 GLU GLU 0.11 4114 1 1 1 1 86 LYS CYS 0.45 4114 1 1 1 1 86 LYS LYS 0.4 4114 1 1 1 1 86 LYS ARG 0.13 4114 1 1 1 1 87 LEU ASP 0.16 4114 1 1 1 1 87 LEU LEU 0.12 4114 1 1 1 1 87 LEU ASN 0.09 4114 1 1 1 1 87 LEU HIS 0.08 4114 1 1 1 1 87 LEU ALA 0.08 4114 1 1 1 1 87 LEU CYS 0.07 4114 1 1 1 1 87 LEU GLN 0.06 4114 1 1 1 1 87 LEU ARG 0.06 4114 1 1 1 1 87 LEU LYS 0.06 4114 1 1 1 1 87 LEU TRP 0.04 4114 1 1 1 1 87 LEU GLU 0.03 4114 1 1 1 1 87 LEU TYR 0.03 4114 1 1 1 1 87 LEU PHE 0.03 4114 1 1 1 1 87 LEU SER 0.01 4114 1 1 1 1 100 TRP CYS 0.91 4114 1 1 1 1 100 TRP HIS 0.08 4114 1 1 1 1 107 LYS LYS 0.42 4114 1 1 1 1 107 LYS CYS 0.4 4114 1 1 1 1 107 LYS ARG 0.16 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4114 _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 4114 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 4114 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4114 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4114 _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_