data_AVS_bmrb_pdb_report_18951 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18951 _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 8 LYS Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CA > CB" 1.0000 18951 1 1 1 1 8 LYS . . . . . . "CA > CG" 1.0000 18951 1 1 1 1 8 LYS . . . . . . "CA > CE" 0.9995 18951 1 1 1 1 8 LYS . . . . . . "CB > CG" 0.9963 18951 1 1 1 1 8 LYS . . . . . . "CE > CG" 0.9969 18951 1 1 1 1 9 LYS Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CA > CB" 1.0000 18951 1 1 1 1 9 LYS . . . . . . "CA > CG" 1.0000 18951 1 1 1 1 9 LYS . . . . . . "CA > CE" 0.9995 18951 1 1 1 1 9 LYS . . . . . . "CB > CG" 0.9963 18951 1 1 1 1 9 LYS . . . . . . "CE > CG" 0.9969 18951 1 1 1 1 12 TRP Anomalous Consistent Consistent Consistent Anomalous Suspicious . . 18951 1 1 1 1 27 LYS Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CA > CB" 1.0000 18951 1 1 1 1 27 LYS . . . . . . "CA > CG" 1.0000 18951 1 1 1 1 27 LYS . . . . . . "CA > CE" 0.9995 18951 1 1 1 1 27 LYS . . . . . . "CB > CG" 0.9963 18951 1 1 1 1 27 LYS . . . . . . "CE > CG" 0.9969 18951 1 1 1 1 28 LYS Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CA > CB" 1.0000 18951 1 1 1 1 28 LYS . . . . . . "CA > CG" 1.0000 18951 1 1 1 1 28 LYS . . . . . . "CB > CG" 0.9963 18951 1 1 1 1 36 TRP Anomalous Consistent Consistent Anomalous Anomalous Suspicious . . 18951 1 1 1 1 45 LYS Anomalous Suspicious Suspicious Suspicious Anomalous Consistent "HE2 > HB3" 0.9957 18951 1 1 1 1 45 LYS . . . . . . "CA > CB" 1.0000 18951 1 1 1 1 45 LYS . . . . . . "CA > CG" 1.0000 18951 1 1 1 1 45 LYS . . . . . . "CA > CD" 0.9995 18951 1 1 1 1 45 LYS . . . . . . "CA > CE" 0.9995 18951 1 1 1 1 45 LYS . . . . . . "CB > CG" 0.9963 18951 1 1 1 1 45 LYS . . . . . . "CE > CG" 0.9969 18951 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 8 LYS CA 30.073 A 56.95 2.2 2.5279e-34 18951 1 1 1 1 8 LYS CB 33.210 . 32.79 1.78 8.1347e-01 18951 1 1 1 1 8 LYS CG 50.965 A 24.89 1.13 0.0000e+00 18951 1 1 1 1 8 LYS CD 29.200 . 28.96 1.08 8.2414e-01 18951 1 1 1 1 8 LYS CE 42.100 . 41.89 0.82 7.9788e-01 18951 1 1 1 1 8 LYS H 8.224 . 8.19 0.6 9.5481e-01 18951 1 1 1 1 8 LYS HA 4.257 . 4.27 0.44 9.7643e-01 18951 1 1 1 1 8 LYS HB2 1.720 . 1.78 0.25 8.1033e-01 18951 1 1 1 1 8 LYS HB3 1.770 . 1.74 0.27 9.1153e-01 18951 1 1 1 1 8 LYS HG2 1.417 . 1.37 0.26 8.5655e-01 18951 1 1 1 1 8 LYS HG3 1.417 . 1.35 0.28 8.1088e-01 18951 1 1 1 1 8 LYS HD2 1.667 . 1.61 0.22 7.9556e-01 18951 1 1 1 1 8 LYS HD3 1.667 . 1.6 0.22 7.6071e-01 18951 1 1 1 1 8 LYS HE2 2.981 . 2.92 0.19 7.4817e-01 18951 1 1 1 1 8 LYS HE3 2.981 . 2.91 0.2 7.2259e-01 18951 1 1 1 1 8 LYS N 121.756 . 121.05 3.77 8.5145e-01 18951 1 1 1 1 9 LYS CA 30.071 A 56.95 2.2 2.4998e-34 18951 1 1 1 1 9 LYS CB 33.265 . 32.79 1.78 7.8958e-01 18951 1 1 1 1 9 LYS CG 50.795 A 24.89 1.13 0.0000e+00 18951 1 1 1 1 9 LYS CD 29.200 . 28.96 1.08 8.2414e-01 18951 1 1 1 1 9 LYS CE 42.450 . 41.89 0.82 4.9465e-01 18951 1 1 1 1 9 LYS H 8.286 . 8.19 0.6 8.7288e-01 18951 1 1 1 1 9 LYS HA 4.307 . 4.27 0.44 9.3298e-01 18951 1 1 1 1 9 LYS HB2 1.735 . 1.78 0.25 8.5715e-01 18951 1 1 1 1 9 LYS HB3 1.735 . 1.74 0.27 9.8523e-01 18951 1 1 1 1 9 LYS HG2 1.380 . 1.37 0.26 9.6932e-01 18951 1 1 1 1 9 LYS HG3 1.380 . 1.35 0.28 9.1468e-01 18951 1 1 1 1 9 LYS HD2 1.660 . 1.61 0.22 8.2021e-01 18951 1 1 1 1 9 LYS HD3 1.660 . 1.6 0.22 7.8506e-01 18951 1 1 1 1 9 LYS HE2 2.981 . 2.92 0.19 7.4817e-01 18951 1 1 1 1 9 LYS HE3 2.981 . 2.91 0.2 7.2259e-01 18951 1 1 1 1 9 LYS N 124.006 . 121.05 3.77 4.3299e-01 18951 1 1 1 1 12 TRP CA 30.705 A 57.66 2.58 1.5016e-25 18951 1 1 1 1 12 TRP CB 28.330 . 30.01 2.01 4.0326e-01 18951 1 1 1 1 12 TRP CD1 127.630 . 126.51 1.83 5.4052e-01 18951 1 1 1 1 12 TRP CE3 119.970 . 120.43 1.79 7.9719e-01 18951 1 1 1 1 12 TRP CZ2 114.240 . 114.26 1.12 9.8575e-01 18951 1 1 1 1 12 TRP CZ3 120.200 . 121.35 1.53 4.5227e-01 18951 1 1 1 1 12 TRP CH2 122.750 . 123.86 1.42 4.3440e-01 18951 1 1 1 1 12 TRP H 9.037 . 8.29 0.79 3.4437e-01 18951 1 1 1 1 12 TRP HA 4.432 . 4.68 0.53 6.3984e-01 18951 1 1 1 1 12 TRP HB2 2.930 . 3.19 0.35 4.5757e-01 18951 1 1 1 1 12 TRP HB3 3.083 . 3.12 0.36 9.1814e-01 18951 1 1 1 1 12 TRP HD1 7.240 . 7.14 0.36 7.8118e-01 18951 1 1 1 1 12 TRP HE1 10.348 . 10.08 0.66 6.8470e-01 18951 1 1 1 1 12 TRP HE3 7.304 . 7.31 0.41 9.8832e-01 18951 1 1 1 1 12 TRP HZ2 7.096 . 7.28 0.33 5.7713e-01 18951 1 1 1 1 12 TRP HZ3 6.850 . 6.86 0.4 9.8006e-01 18951 1 1 1 1 12 TRP HH2 6.861 . 6.98 0.39 7.6027e-01 18951 1 1 1 1 12 TRP N 127.919 . 121.68 4.18 1.3555e-01 18951 1 1 1 1 12 TRP NE1 111.380 S 129.32 2.11 1.8576e-17 18951 1 1 1 1 27 LYS CA 29.196 A 56.95 2.2 1.7355e-36 18951 1 1 1 1 27 LYS CB 32.049 . 32.79 1.78 6.7720e-01 18951 1 1 1 1 27 LYS CG 50.695 A 24.89 1.13 0.0000e+00 18951 1 1 1 1 27 LYS CD 26.600 . 28.96 1.08 2.8875e-02 18951 1 1 1 1 27 LYS CE 41.620 . 41.89 0.82 7.4195e-01 18951 1 1 1 1 27 LYS H 8.358 . 8.19 0.6 7.7948e-01 18951 1 1 1 1 27 LYS HA 4.079 . 4.27 0.44 6.6422e-01 18951 1 1 1 1 27 LYS HB2 1.660 . 1.78 0.25 6.3123e-01 18951 1 1 1 1 27 LYS HB3 1.490 . 1.74 0.27 3.5448e-01 18951 1 1 1 1 27 LYS HG2 0.977 . 1.37 0.26 1.3065e-01 18951 1 1 1 1 27 LYS HG3 1.328 . 1.35 0.28 9.3737e-01 18951 1 1 1 1 27 LYS HD2 1.560 . 1.61 0.22 8.2021e-01 18951 1 1 1 1 27 LYS HD3 1.560 . 1.6 0.22 8.5573e-01 18951 1 1 1 1 27 LYS HE2 2.644 . 2.92 0.19 1.4633e-01 18951 1 1 1 1 27 LYS HE3 2.788 . 2.91 0.2 5.4186e-01 18951 1 1 1 1 27 LYS N 116.796 . 121.05 3.77 2.5916e-01 18951 1 1 1 1 28 LYS CA 30.475 A 56.95 2.2 2.3521e-33 18951 1 1 1 1 28 LYS CB 30.495 . 32.79 1.78 1.9728e-01 18951 1 1 1 1 28 LYS CG 50.935 A 24.89 1.13 0.0000e+00 18951 1 1 1 1 28 LYS H 8.544 . 8.19 0.6 5.5519e-01 18951 1 1 1 1 28 LYS HA 4.108 . 4.27 0.44 7.1274e-01 18951 1 1 1 1 28 LYS HB2 1.726 . 1.78 0.25 8.2899e-01 18951 1 1 1 1 28 LYS HB3 1.904 . 1.74 0.27 5.4358e-01 18951 1 1 1 1 28 LYS HG2 1.318 . 1.37 0.26 8.4148e-01 18951 1 1 1 1 28 LYS HG3 1.395 . 1.35 0.28 8.7232e-01 18951 1 1 1 1 28 LYS HE2 3.065 . 2.92 0.19 4.4537e-01 18951 1 1 1 1 28 LYS HE3 3.065 . 2.91 0.2 4.3834e-01 18951 1 1 1 1 28 LYS N 116.168 . 121.05 3.77 1.9533e-01 18951 1 1 1 1 36 TRP CA 35.255 A 57.66 2.58 3.8172e-18 18951 1 1 1 1 36 TRP CB 28.515 . 30.01 2.01 4.5701e-01 18951 1 1 1 1 36 TRP CD1 129.060 . 126.51 1.83 1.6349e-01 18951 1 1 1 1 36 TRP CE3 118.065 . 120.43 1.79 1.8642e-01 18951 1 1 1 1 36 TRP CZ2 114.350 . 114.26 1.12 9.3595e-01 18951 1 1 1 1 36 TRP CZ3 120.221 . 121.35 1.53 4.6057e-01 18951 1 1 1 1 36 TRP CH2 123.050 . 123.86 1.42 5.6839e-01 18951 1 1 1 1 36 TRP H 8.061 . 8.29 0.79 7.7191e-01 18951 1 1 1 1 36 TRP HA 3.880 . 4.68 0.53 1.3119e-01 18951 1 1 1 1 36 TRP HB2 2.930 . 3.19 0.35 4.5757e-01 18951 1 1 1 1 36 TRP HB3 3.240 . 3.12 0.36 7.3888e-01 18951 1 1 1 1 36 TRP HD1 7.706 . 7.14 0.36 1.1590e-01 18951 1 1 1 1 36 TRP HE1 9.576 . 10.08 0.66 4.4508e-01 18951 1 1 1 1 36 TRP HE3 7.126 . 7.31 0.41 6.5359e-01 18951 1 1 1 1 36 TRP HZ2 4.599 A 7.28 0.33 4.5017e-16 18951 1 1 1 1 36 TRP HZ3 6.424 . 6.86 0.4 2.7571e-01 18951 1 1 1 1 36 TRP HH2 5.897 . 6.98 0.39 5.4876e-03 18951 1 1 1 1 36 TRP N 121.306 . 121.68 4.18 9.2871e-01 18951 1 1 1 1 36 TRP NE1 110.404 S 129.32 2.11 3.1048e-19 18951 1 1 1 1 45 LYS CA 28.835 A 56.95 2.2 2.1331e-37 18951 1 1 1 1 45 LYS CB 34.092 . 32.79 1.78 4.6450e-01 18951 1 1 1 1 45 LYS CG 51.311 A 24.89 1.13 0.0000e+00 18951 1 1 1 1 45 LYS CD 29.230 . 28.96 1.08 8.0259e-01 18951 1 1 1 1 45 LYS CE 41.800 . 41.89 0.82 9.1260e-01 18951 1 1 1 1 45 LYS H 8.864 . 8.19 0.6 2.6130e-01 18951 1 1 1 1 45 LYS HA 4.386 . 4.27 0.44 7.9206e-01 18951 1 1 1 1 45 LYS HB2 1.196 . 1.78 0.25 1.9491e-02 18951 1 1 1 1 45 LYS HB3 1.567 . 1.74 0.27 5.2169e-01 18951 1 1 1 1 45 LYS HG2 0.731 . 1.37 0.26 1.3983e-02 18951 1 1 1 1 45 LYS HG3 1.244 . 1.35 0.28 7.0501e-01 18951 1 1 1 1 45 LYS HD2 0.494 S 1.61 0.22 3.9215e-07 18951 1 1 1 1 45 LYS HD3 1.041 . 1.6 0.22 1.1056e-02 18951 1 1 1 1 45 LYS HE2 1.404 S 2.92 0.19 1.4759e-15 18951 1 1 1 1 45 LYS HE3 1.750 S 2.91 0.2 6.6315e-09 18951 1 1 1 1 45 LYS N 122.047 . 121.05 3.77 7.9143e-01 18951 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 8 LYS ARG 0.66 18951 1 1 1 1 8 LYS GLY 0.33 18951 1 1 1 1 9 LYS ARG 0.54 18951 1 1 1 1 9 LYS GLY 0.45 18951 1 1 1 1 12 TRP TRP 0.99 18951 1 1 1 1 27 LYS ARG 0.84 18951 1 1 1 1 27 LYS GLY 0.15 18951 1 1 1 1 28 LYS PRO 0.73 18951 1 1 1 1 28 LYS ARG 0.19 18951 1 1 1 1 28 LYS GLN 0.06 18951 1 1 1 1 36 TRP GLY 0.88 18951 1 1 1 1 36 TRP TRP 0.11 18951 1 1 1 1 45 LYS ARG 0.8 18951 1 1 1 1 45 LYS GLY 0.19 18951 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18951 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 18951 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18951 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18951 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18951 _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_