data_AVS_bmrb_pdb_report_5279 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5279 _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 2 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 3 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 6 TYR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 8 ASN Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 11 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 12 ASN Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 13 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 16 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 17 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 5279 1 1 1 1 17 HIS . . . . . . "H > HB3" 0.9971 5279 1 1 1 1 17 HIS . . . . . . "HA > HB2" 0.9926 5279 1 1 1 1 17 HIS . . . . . . "HA > HB3" 0.9952 5279 1 1 1 1 18 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE2 > HB2" 0.9970 5279 1 1 1 1 18 LYS . . . . . . "HE2 > HB3" 0.9957 5279 1 1 1 1 20 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 5279 1 1 1 1 30 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 5279 1 1 1 1 30 HIS . . . . . . "HA > HB2" 0.9926 5279 1 1 1 1 30 HIS . . . . . . "HA > HB3" 0.9952 5279 1 1 1 1 34 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 5279 1 1 1 1 34 PRO . . . . . . "HD3 > HG2" 0.9928 5279 1 1 1 1 34 PRO . . . . . . "HD2 > HG3" 0.9949 5279 1 1 1 1 34 PRO . . . . . . "HD3 > HG3" 0.9953 5279 1 1 1 1 35 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 36 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB3" 0.9998 5279 1 1 1 1 36 LYS . . . . . . "HA > HG2" 1.0000 5279 1 1 1 1 36 LYS . . . . . . "HA > HG3" 1.0000 5279 1 1 1 1 36 LYS . . . . . . "HA > HD2" 0.9988 5279 1 1 1 1 36 LYS . . . . . . "HA > HD3" 0.9997 5279 1 1 1 1 36 LYS . . . . . . "HA > HE2" 0.9935 5279 1 1 1 1 36 LYS . . . . . . "HA > HE3" 0.9935 5279 1 1 1 1 37 ILE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HA" 1.0000 5279 1 1 1 1 39 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 44 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 45 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 5279 1 1 1 1 45 HIS . . . . . . "H > HB3" 0.9971 5279 1 1 1 1 45 HIS . . . . . . "HA > HB2" 0.9926 5279 1 1 1 1 45 HIS . . . . . . "HA > HB3" 0.9952 5279 1 1 1 1 50 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 51 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 53 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 5279 1 1 1 1 53 HIS . . . . . . "H > HB3" 0.9971 5279 1 1 1 1 59 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 60 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5279 1 1 1 1 66 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB3" 0.9952 5279 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 5279 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 2 ASP H 10.438 S 8.31 0.58 2.4353e-04 5279 1 1 1 1 2 ASP HA 7.929 A 4.59 0.32 1.7275e-25 5279 1 1 1 1 2 ASP HB2 4.601 A 2.72 0.26 4.6685e-13 5279 1 1 1 1 2 ASP HB3 4.145 S 2.66 0.28 1.1356e-07 5279 1 1 1 1 3 VAL H 9.425 . 8.29 0.67 9.0260e-02 5279 1 1 1 1 3 VAL HA 6.605 A 4.19 0.58 3.1300e-05 5279 1 1 1 1 3 VAL HB 0.911 S 1.98 0.32 8.3590e-04 5279 1 1 1 1 3 VAL HG11 1.645 . 0.83 0.26 1.7208e-03 5279 1 1 1 1 3 VAL HG12 1.645 . 0.83 0.26 1.7208e-03 5279 1 1 1 1 3 VAL HG13 1.645 . 0.83 0.26 1.7208e-03 5279 1 1 1 1 3 VAL HG21 2.01 S 0.8 0.28 1.5502e-05 5279 1 1 1 1 3 VAL HG22 2.01 S 0.8 0.28 1.5502e-05 5279 1 1 1 1 3 VAL HG23 2.01 S 0.8 0.28 1.5502e-05 5279 1 1 1 1 6 TYR H 10.021 . 8.32 0.73 1.9799e-02 5279 1 1 1 1 6 TYR HA 4.732 . 4.63 0.56 8.5547e-01 5279 1 1 1 1 6 TYR HB2 3.296 . 2.91 0.37 2.9684e-01 5279 1 1 1 1 6 TYR HB3 3.177 . 2.84 0.39 3.8753e-01 5279 1 1 1 1 6 TYR HD1 6.546 . 6.93 0.3 2.0054e-01 5279 1 1 1 1 6 TYR HH 5.741 A 9.3 1.36 8.8729e-03 5279 1 1 1 1 8 ASN H 9.074 . 8.34 0.63 2.4399e-01 5279 1 1 1 1 8 ASN HA 5.057 . 4.67 0.36 2.8237e-01 5279 1 1 1 1 8 ASN HB2 2.946 . 2.81 0.31 6.6087e-01 5279 1 1 1 1 8 ASN HB3 2.238 . 2.75 0.33 1.2078e-01 5279 1 1 1 1 8 ASN HD21 8.334 . 7.35 0.48 4.0364e-02 5279 1 1 1 1 8 ASN HD22 11.257 A 7.14 0.49 4.3879e-17 5279 1 1 1 1 11 GLY H 9.374 . 8.33 0.65 1.0824e-01 5279 1 1 1 1 11 GLY HA2 5.696 S 3.97 0.37 3.0882e-06 5279 1 1 1 1 11 GLY HA3 7.578 A 3.9 0.37 2.7732e-23 5279 1 1 1 1 12 ASN H 10.865 S 8.34 0.63 6.1252e-05 5279 1 1 1 1 12 ASN HA 6.884 A 4.67 0.36 7.7483e-10 5279 1 1 1 1 12 ASN HB2 4.251 S 2.81 0.31 3.3454e-06 5279 1 1 1 1 12 ASN HB3 3.525 . 2.75 0.33 1.8850e-02 5279 1 1 1 1 12 ASN HD21 8.37 . 7.35 0.48 3.3587e-02 5279 1 1 1 1 12 ASN HD22 7.79 . 7.14 0.49 1.8466e-01 5279 1 1 1 1 13 VAL H 9.821 . 8.29 0.67 2.2308e-02 5279 1 1 1 1 13 VAL HA 6.734 A 4.19 0.58 1.1534e-05 5279 1 1 1 1 13 VAL HB 5.907 A 1.98 0.32 1.2825e-34 5279 1 1 1 1 13 VAL HG11 3.357 A 0.83 0.26 2.4966e-22 5279 1 1 1 1 13 VAL HG12 3.357 A 0.83 0.26 2.4966e-22 5279 1 1 1 1 13 VAL HG13 3.357 A 0.83 0.26 2.4966e-22 5279 1 1 1 1 13 VAL HG21 1.004 . 0.8 0.28 4.6626e-01 5279 1 1 1 1 13 VAL HG22 1.004 . 0.8 0.28 4.6626e-01 5279 1 1 1 1 13 VAL HG23 1.004 . 0.8 0.28 4.6626e-01 5279 1 1 1 1 16 ASP H 11.71 S 8.31 0.58 4.5714e-09 5279 1 1 1 1 16 ASP HA 6.884 A 4.59 0.32 7.5686e-13 5279 1 1 1 1 16 ASP HB2 5.179 A 2.72 0.26 3.1481e-21 5279 1 1 1 1 16 ASP HB3 3.391 . 2.66 0.28 9.0353e-03 5279 1 1 1 1 17 HIS H 11.596 S 8.24 0.68 8.0030e-07 5279 1 1 1 1 17 HIS HA 8.707 S 4.61 0.43 1.6049e-21 5279 1 1 1 1 17 HIS HB2 12.64 A 3.1 0.36 0.0000e+00 5279 1 1 1 1 17 HIS HB3 12.88 A 3.04 0.38 0.0000e+00 5279 1 1 1 1 18 LYS H 12.62 A 8.19 0.6 1.5437e-13 5279 1 1 1 1 18 LYS HA 6.637 A 4.27 0.44 7.4674e-08 5279 1 1 1 1 18 LYS HB2 4.139 A 1.78 0.25 3.8728e-21 5279 1 1 1 1 18 LYS HB3 4.024 A 1.74 0.27 2.6908e-17 5279 1 1 1 1 18 LYS HG2 2.415 S 1.37 0.26 5.8388e-05 5279 1 1 1 1 18 LYS HG3 2.552 S 1.35 0.28 1.7639e-05 5279 1 1 1 1 18 LYS HD2 2.677 S 1.61 0.22 1.2346e-06 5279 1 1 1 1 18 LYS HE2 3.647 S 2.92 0.19 1.3008e-04 5279 1 1 1 1 20 HIS H 12.167 S 8.24 0.68 7.6953e-09 5279 1 1 1 1 20 HIS HA 7.949 S 4.61 0.43 8.1570e-15 5279 1 1 1 1 20 HIS HB2 11.549 A 3.1 0.36 0.0000e+00 5279 1 1 1 1 20 HIS HB3 7.22 S 3.04 0.38 3.8213e-28 5279 1 1 1 1 30 HIS H 11.722 S 8.24 0.68 3.0458e-07 5279 1 1 1 1 30 HIS HA 9.728 A 4.61 0.43 1.1509e-32 5279 1 1 1 1 30 HIS HB2 9.878 A 3.1 0.36 4.4713e-79 5279 1 1 1 1 30 HIS HB3 14.334 A 3.04 0.38 0.0000e+00 5279 1 1 1 1 34 PRO HA 8.511 A 4.4 0.33 1.2718e-35 5279 1 1 1 1 34 PRO HB2 4.837 A 2.08 0.35 3.3495e-15 5279 1 1 1 1 34 PRO HB3 4.798 A 2 0.36 7.7121e-15 5279 1 1 1 1 34 PRO HG2 3.473 S 1.93 0.31 6.4438e-07 5279 1 1 1 1 34 PRO HG3 3.46 S 1.9 0.33 2.2756e-06 5279 1 1 1 1 34 PRO HD2 0.255 A 3.65 0.35 3.0150e-22 5279 1 1 1 1 34 PRO HD3 0.864 S 3.61 0.39 1.9083e-12 5279 1 1 1 1 35 ALA H 11.585 A 8.2 0.6 1.6841e-08 5279 1 1 1 1 35 ALA HA 4.277 . 4.26 0.44 9.6918e-01 5279 1 1 1 1 35 ALA HB1 1.87 . 1.35 0.26 4.5500e-02 5279 1 1 1 1 35 ALA HB2 1.87 . 1.35 0.26 4.5500e-02 5279 1 1 1 1 35 ALA HB3 1.87 . 1.35 0.26 4.5500e-02 5279 1 1 1 1 36 LYS H 7.59 . 8.19 0.6 3.1731e-01 5279 1 1 1 1 36 LYS HA 0.318 A 4.27 0.44 2.6633e-19 5279 1 1 1 1 36 LYS HB2 -0.173 S 1.78 0.25 5.6288e-15 5279 1 1 1 1 36 LYS HB3 0.668 S 1.74 0.27 7.1761e-05 5279 1 1 1 1 36 LYS HG2 0.778 . 1.37 0.26 2.2791e-02 5279 1 1 1 1 36 LYS HG3 0.862 . 1.35 0.28 8.1359e-02 5279 1 1 1 1 36 LYS HD2 0.881 S 1.61 0.22 9.2091e-04 5279 1 1 1 1 36 LYS HD3 0.567 S 1.6 0.22 2.6601e-06 5279 1 1 1 1 36 LYS HE2 2.363 . 2.92 0.19 3.3724e-03 5279 1 1 1 1 36 LYS HE3 2.294 . 2.91 0.2 2.0700e-03 5279 1 1 1 1 37 ILE H 1.947 A 8.28 0.68 1.2400e-20 5279 1 1 1 1 37 ILE HA 3.137 . 4.18 0.56 6.2533e-02 5279 1 1 1 1 37 ILE HB -2.442 A 1.78 0.29 5.1486e-48 5279 1 1 1 1 37 ILE HG12 0.99 . 1.28 0.4 4.6845e-01 5279 1 1 1 1 37 ILE HG13 0.9 . 1.19 0.41 4.7937e-01 5279 1 1 1 1 37 ILE HG21 -0.758 S 0.77 0.27 1.5203e-08 5279 1 1 1 1 37 ILE HG22 -0.758 S 0.77 0.27 1.5203e-08 5279 1 1 1 1 37 ILE HG23 -0.758 S 0.77 0.27 1.5203e-08 5279 1 1 1 1 37 ILE HD11 -0.206 . 0.68 0.29 2.2493e-03 5279 1 1 1 1 37 ILE HD12 -0.206 . 0.68 0.29 2.2493e-03 5279 1 1 1 1 37 ILE HD13 -0.206 . 0.68 0.29 2.2493e-03 5279 1 1 1 1 39 ILE H 7.015 . 8.28 0.68 6.2844e-02 5279 1 1 1 1 39 ILE HA 2.774 . 4.18 0.56 1.2049e-02 5279 1 1 1 1 39 ILE HB 0.439 S 1.78 0.29 3.7616e-06 5279 1 1 1 1 39 ILE HG12 -0.495 S 1.28 0.4 9.1010e-06 5279 1 1 1 1 39 ILE HG13 -0.739 S 1.19 0.41 2.5402e-06 5279 1 1 1 1 39 ILE HG21 -1.629 A 0.77 0.27 6.3814e-19 5279 1 1 1 1 39 ILE HG22 -1.629 A 0.77 0.27 6.3814e-19 5279 1 1 1 1 39 ILE HG23 -1.629 A 0.77 0.27 6.3814e-19 5279 1 1 1 1 39 ILE HD11 -1.934 A 0.68 0.29 1.9905e-19 5279 1 1 1 1 39 ILE HD12 -1.934 A 0.68 0.29 1.9905e-19 5279 1 1 1 1 39 ILE HD13 -1.934 A 0.68 0.29 1.9905e-19 5279 1 1 1 1 44 ALA H 8.837 . 8.2 0.6 2.8839e-01 5279 1 1 1 1 44 ALA HA 2.345 S 4.26 0.44 1.3473e-05 5279 1 1 1 1 44 ALA HB1 -2.291 A 1.35 0.26 1.4766e-44 5279 1 1 1 1 44 ALA HB2 -2.291 A 1.35 0.26 1.4766e-44 5279 1 1 1 1 44 ALA HB3 -2.291 A 1.35 0.26 1.4766e-44 5279 1 1 1 1 45 HIS H 11.522 S 8.24 0.68 1.3897e-06 5279 1 1 1 1 45 HIS HA 8.49 S 4.61 0.43 1.8258e-19 5279 1 1 1 1 45 HIS HB2 16.223 A 3.1 0.36 0.0000e+00 5279 1 1 1 1 45 HIS HB3 18.601 A 3.04 0.38 0.0000e+00 5279 1 1 1 1 50 LYS H 7.2 . 8.19 0.6 9.8943e-02 5279 1 1 1 1 50 LYS HA 5.273 . 4.27 0.44 2.2635e-02 5279 1 1 1 1 50 LYS HB2 2.082 . 1.78 0.25 2.2705e-01 5279 1 1 1 1 50 LYS HB3 2.702 S 1.74 0.27 3.6669e-04 5279 1 1 1 1 50 LYS HG2 2.334 S 1.37 0.26 2.0916e-04 5279 1 1 1 1 50 LYS HG3 1.506 . 1.35 0.28 5.7743e-01 5279 1 1 1 1 50 LYS HD2 1.944 . 1.61 0.22 1.2897e-01 5279 1 1 1 1 50 LYS HD3 1.939 . 1.6 0.22 1.2334e-01 5279 1 1 1 1 50 LYS HE2 3 . 2.92 0.19 6.7372e-01 5279 1 1 1 1 50 LYS HE3 5.118 A 2.91 0.2 2.4503e-28 5279 1 1 1 1 51 THR H 8.751 . 8.24 0.62 4.0983e-01 5279 1 1 1 1 51 THR HA 4.043 . 4.46 0.48 3.8498e-01 5279 1 1 1 1 51 THR HB 0.81 A 4.17 0.33 2.3905e-24 5279 1 1 1 1 51 THR HG21 1.183 . 1.14 0.23 8.5169e-01 5279 1 1 1 1 51 THR HG22 1.183 . 1.14 0.23 8.5169e-01 5279 1 1 1 1 51 THR HG23 1.183 . 1.14 0.23 8.5169e-01 5279 1 1 1 1 53 HIS H 8.896 . 8.24 0.68 3.3469e-01 5279 1 1 1 1 53 HIS HB2 18.129 A 3.1 0.36 0.0000e+00 5279 1 1 1 1 53 HIS HB3 15.547 A 3.04 0.38 0.0000e+00 5279 1 1 1 1 59 PRO HA 4.559 . 4.4 0.33 6.2993e-01 5279 1 1 1 1 59 PRO HB2 1.371 . 2.08 0.35 4.2794e-02 5279 1 1 1 1 59 PRO HB3 1.227 . 2 0.36 3.1776e-02 5279 1 1 1 1 59 PRO HD2 -0.705 A 3.65 0.35 1.5293e-35 5279 1 1 1 1 60 THR H 9.115 . 8.24 0.62 1.5816e-01 5279 1 1 1 1 60 THR HA 4.66 . 4.46 0.48 6.7692e-01 5279 1 1 1 1 60 THR HB 0.087 A 4.17 0.33 3.6714e-35 5279 1 1 1 1 66 HIS HA 10.33 A 4.61 0.43 2.2438e-40 5279 1 1 1 1 66 HIS HB2 9.705 A 3.1 0.36 3.4743e-75 5279 1 1 1 1 66 HIS HB3 12.385 A 3.04 0.38 0.0000e+00 5279 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5279 _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 5279 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5279 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5279 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5279 _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_