data_AVS_bmrb_pdb_report_5625 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5625 _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 5625 1 1 1 1 4 ALA Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB" 1.0000 5625 1 1 1 1 5 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 5625 1 1 1 1 5 PRO . . . . . . "HD3 > HG2" 0.9928 5625 1 1 1 1 5 PRO . . . . . . "HD2 > HG3" 0.9949 5625 1 1 1 1 5 PRO . . . . . . "HD3 > HG3" 0.9953 5625 1 1 1 1 11 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 16 GLN Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 18 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 22 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 5625 1 1 1 1 22 HIS . . . . . . "HA > HB3" 0.9952 5625 1 1 1 1 23 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 25 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 5625 1 1 1 1 25 HIS . . . . . . "HA > HB2" 0.9926 5625 1 1 1 1 25 HIS . . . . . . "HA > HB3" 0.9952 5625 1 1 1 1 33 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 34 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 5625 1 1 1 1 34 HIS . . . . . . "HA > HB3" 0.9952 5625 1 1 1 1 35 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 5625 1 1 1 1 36 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 43 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD1 > HA" 1.0000 5625 1 1 1 1 43 TYR . . . . . . "HD2 > HA" 1.0000 5625 1 1 1 1 43 TYR . . . . . . "HE1 > HA" 1.0000 5625 1 1 1 1 43 TYR . . . . . . "HE2 > HA" 0.9994 5625 1 1 1 1 46 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 51 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 52 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 5625 1 1 1 1 52 HIS . . . . . . "HA > HB3" 0.9952 5625 1 1 1 1 54 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 65 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HA" 1.0000 5625 1 1 1 1 65 TYR . . . . . . "HE2 > HA" 0.9994 5625 1 1 1 1 66 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HA" 1.0000 5625 1 1 1 1 66 TYR . . . . . . "HE2 > HA" 0.9994 5625 1 1 1 1 68 VAL Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HG1" 0.9995 5625 1 1 1 1 68 VAL . . . . . . "HB > HG1" 0.9918 5625 1 1 1 1 68 VAL . . . . . . "HB > HG2" 0.9927 5625 1 1 1 1 69 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 70 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 5625 1 1 1 1 70 HIS . . . . . . "HA > HB3" 0.9952 5625 1 1 1 1 76 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 78 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 79 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 82 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 83 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 5625 1 1 1 1 83 HIS . . . . . . "H > HB3" 0.9971 5625 1 1 1 1 83 HIS . . . . . . "HA > HB2" 0.9926 5625 1 1 1 1 83 HIS . . . . . . "HA > HB3" 0.9952 5625 1 1 1 1 97 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 103 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5625 1 1 1 1 106 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 5625 1 1 1 1 106 HIS . . . . . . "HA > HB3" 0.9952 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 5625 1 1 1 1 4 ALA H 6.58 . 8.2 0.6 6.9339e-03 5625 1 1 1 1 4 ALA HA -2.52 M 4.26 0.42 1.2750e-58 5625 1 1 1 1 4 ALA HB 0.22 S 1.38 0.25 3.4841e-06 5625 1 1 1 1 5 PRO HA 4.51 . 4.41 0.36 7.8118e-01 5625 1 1 1 1 5 PRO HB2 2.39 . 2.05 0.39 3.8332e-01 5625 1 1 1 1 5 PRO HB3 3.62 S 2.05 0.39 5.6820e-05 5625 1 1 1 1 5 PRO HG2 3.78 S 1.93 0.36 2.7637e-07 5625 1 1 1 1 5 PRO HG3 2.65 . 1.92 0.37 4.8499e-02 5625 1 1 1 1 5 PRO HD2 -1.84 M 3.64 0.36 2.5183e-52 5625 1 1 1 1 5 PRO HD3 -1.84 M 3.63 0.4 1.4321e-42 5625 1 1 1 1 11 MET H 8.51 . 8.26 0.6 6.7692e-01 5625 1 1 1 1 11 MET HA 3.58 . 4.39 0.46 7.8261e-02 5625 1 1 1 1 11 MET HB2 0.62 S 2.03 0.38 2.0683e-04 5625 1 1 1 1 11 MET HB3 0.99 . 2.01 0.36 4.6065e-03 5625 1 1 1 1 11 MET HG2 0.82 S 2.44 0.36 6.7953e-06 5625 1 1 1 1 11 MET HG3 0.82 S 2.41 0.4 7.0379e-05 5625 1 1 1 1 11 MET HE -0.59 M 1.86 0.47 1.8605e-07 5625 1 1 1 1 16 GLN H 9.30 . 8.22 0.62 8.1520e-02 5625 1 1 1 1 16 GLN HA 5.89 S 4.28 0.44 2.5311e-04 5625 1 1 1 1 16 GLN HB2 3.56 S 2.05 0.28 6.9346e-08 5625 1 1 1 1 16 GLN HB3 3.36 S 2.04 0.29 5.3208e-06 5625 1 1 1 1 16 GLN HG2 2.67 . 2.32 0.29 2.2747e-01 5625 1 1 1 1 16 GLN HG3 5.50 M 2.32 0.29 5.5980e-28 5625 1 1 1 1 18 VAL H 7.84 . 8.29 0.71 5.2621e-01 5625 1 1 1 1 18 VAL HA 4.17 . 4.16 0.57 9.8600e-01 5625 1 1 1 1 18 VAL HB -0.88 M 1.99 0.33 3.4086e-18 5625 1 1 1 1 18 VAL HG1 -1.31 M 0.84 0.27 1.6797e-15 5625 1 1 1 1 18 VAL HG2 -2.07 S 0.83 0.29 1.5240e-23 5625 1 1 1 1 22 HIS H 11.89 M 8.25 0.74 8.7024e-07 5625 1 1 1 1 22 HIS HA 8.86 S 4.62 0.51 9.2744e-17 5625 1 1 1 1 22 HIS HB2 10.68 M 3.12 0.43 3.4205e-69 5625 1 1 1 1 22 HIS HB3 9.24 M 3.11 0.45 2.9544e-42 5625 1 1 1 1 23 SER H 11.94 M 8.29 0.62 3.9304e-09 5625 1 1 1 1 23 SER HA 5.52 . 4.51 0.43 1.8832e-02 5625 1 1 1 1 23 SER HB2 4.97 S 3.88 0.29 1.7085e-04 5625 1 1 1 1 23 SER HB3 4.52 . 3.87 0.31 3.6014e-02 5625 1 1 1 1 25 HIS H 10.39 . 8.25 0.74 3.8293e-03 5625 1 1 1 1 25 HIS HA 7.44 S 4.62 0.51 3.2131e-08 5625 1 1 1 1 25 HIS HB2 9.58 M 3.12 0.43 5.1704e-51 5625 1 1 1 1 25 HIS HB3 10.57 M 3.11 0.45 1.0089e-61 5625 1 1 1 1 33 CYS H 7.08 . 8.42 0.66 4.2326e-02 5625 1 1 1 1 33 CYS HA 3.09 . 4.73 0.57 4.0123e-03 5625 1 1 1 1 33 CYS HB2 1.13 S 2.95 0.43 2.3105e-05 5625 1 1 1 1 33 CYS HB3 -2.75 M 2.98 0.45 3.8600e-37 5625 1 1 1 1 34 HIS H 10.63 . 8.25 0.74 1.2989e-03 5625 1 1 1 1 34 HIS HA 7.14 S 4.62 0.51 7.7653e-07 5625 1 1 1 1 34 HIS HB2 6.10 S 3.12 0.43 4.2015e-12 5625 1 1 1 1 34 HIS HB3 13.97 M 3.11 0.45 0.0000e+00 5625 1 1 1 1 35 HIS H 11.72 M 8.25 0.74 2.7429e-06 5625 1 1 1 1 35 HIS HA 9.10 M 4.62 0.51 1.5732e-18 5625 1 1 1 1 35 HIS HB2 11.37 M 3.12 0.43 4.8410e-82 5625 1 1 1 1 35 HIS HB3 8.28 S 3.11 0.45 1.5003e-30 5625 1 1 1 1 36 PRO HA 6.46 M 4.41 0.36 1.2377e-08 5625 1 1 1 1 36 PRO HB2 3.19 . 2.05 0.39 3.4659e-03 5625 1 1 1 1 36 PRO HB3 3.45 S 2.05 0.39 3.3100e-04 5625 1 1 1 1 36 PRO HG2 3.80 S 1.93 0.36 2.0533e-07 5625 1 1 1 1 36 PRO HG3 3.45 S 1.92 0.37 3.5475e-05 5625 1 1 1 1 36 PRO HD2 6.59 M 3.64 0.36 2.5175e-16 5625 1 1 1 1 36 PRO HD3 6.30 M 3.63 0.4 2.4723e-11 5625 1 1 1 1 43 TYR H 9.44 . 8.37 0.75 1.5368e-01 5625 1 1 1 1 43 TYR HA 6.82 M 4.63 0.56 9.2024e-05 5625 1 1 1 1 43 TYR HB2 2.48 . 2.91 0.37 2.4517e-01 5625 1 1 1 1 43 TYR HB3 2.94 . 2.91 0.37 9.3538e-01 5625 1 1 1 1 43 TYR HD1 5.54 . 6.87 0.65 4.0741e-02 5625 1 1 1 1 43 TYR HD2 5.54 . 6.86 0.68 5.2237e-02 5625 1 1 1 1 43 TYR HE1 5.36 . 6.64 0.58 2.7321e-02 5625 1 1 1 1 43 TYR HE2 5.36 . 6.63 0.61 3.7345e-02 5625 1 1 1 1 46 CYS H 8.06 . 8.42 0.66 5.8544e-01 5625 1 1 1 1 46 CYS HA 1.27 M 4.73 0.57 1.2777e-09 5625 1 1 1 1 46 CYS HB2 0.89 S 2.95 0.43 1.6620e-06 5625 1 1 1 1 46 CYS HB3 0.04 S 2.98 0.45 6.4322e-11 5625 1 1 1 1 51 CYS H 9.26 . 8.42 0.66 2.0311e-01 5625 1 1 1 1 51 CYS HA 4.06 . 4.73 0.57 2.3982e-01 5625 1 1 1 1 51 CYS HB2 4.34 . 2.95 0.43 1.2269e-03 5625 1 1 1 1 51 CYS HB3 5.13 M 2.98 0.45 1.7724e-06 5625 1 1 1 1 52 HIS H 12.61 M 8.25 0.74 3.8180e-09 5625 1 1 1 1 52 HIS HA 10.85 M 4.62 0.51 2.5633e-34 5625 1 1 1 1 52 HIS HB2 9.38 M 3.12 0.43 5.1850e-48 5625 1 1 1 1 52 HIS HB3 16.11 M 3.11 0.45 0.0000e+00 5625 1 1 1 1 52 HIS HD1 12.96 . 10.14 3.5 4.2041e-01 5625 1 1 1 1 54 SER H 9.85 . 8.29 0.62 1.1865e-02 5625 1 1 1 1 54 SER HA 5.56 . 4.51 0.43 1.4612e-02 5625 1 1 1 1 54 SER HB2 4.53 . 3.88 0.29 2.5002e-02 5625 1 1 1 1 54 SER HB3 5.10 M 3.87 0.31 7.2557e-05 5625 1 1 1 1 65 TYR H 10.31 . 8.37 0.75 9.6909e-03 5625 1 1 1 1 65 TYR HA 6.65 S 4.63 0.56 3.0959e-04 5625 1 1 1 1 65 TYR HB2 4.95 M 2.91 0.37 3.5174e-08 5625 1 1 1 1 65 TYR HB3 4.17 S 2.91 0.37 6.6066e-04 5625 1 1 1 1 65 TYR HD1 8.30 M 6.87 0.65 2.7807e-02 5625 1 1 1 1 65 TYR HD2 8.30 . 6.86 0.68 3.4205e-02 5625 1 1 1 1 65 TYR HE1 6.37 . 6.64 0.58 6.4156e-01 5625 1 1 1 1 65 TYR HE2 6.37 . 6.63 0.61 6.6994e-01 5625 1 1 1 1 65 TYR HH 10.28 . 9.25 1.34 4.4210e-01 5625 1 1 1 1 66 TYR H 11.26 S 8.37 0.75 1.1652e-04 5625 1 1 1 1 66 TYR HA 6.46 . 4.63 0.56 1.0837e-03 5625 1 1 1 1 66 TYR HB2 4.70 S 2.91 0.37 1.3126e-06 5625 1 1 1 1 66 TYR HB3 4.92 M 2.91 0.37 5.5591e-08 5625 1 1 1 1 66 TYR HD1 8.87 M 6.87 0.65 2.0915e-03 5625 1 1 1 1 66 TYR HD2 8.87 M 6.86 0.68 3.1178e-03 5625 1 1 1 1 66 TYR HE1 6.03 . 6.64 0.58 2.9293e-01 5625 1 1 1 1 66 TYR HE2 6.03 . 6.63 0.61 3.2531e-01 5625 1 1 1 1 68 VAL H 9.62 . 8.29 0.71 6.1036e-02 5625 1 1 1 1 68 VAL HA 3.89 . 4.16 0.57 6.3572e-01 5625 1 1 1 1 68 VAL HB 1.00 . 1.99 0.33 2.6998e-03 5625 1 1 1 1 68 VAL HG1 4.27 M 0.84 0.27 5.6396e-37 5625 1 1 1 1 68 VAL HG2 2.77 S 0.83 0.29 2.2370e-11 5625 1 1 1 1 69 MET H 8.04 . 8.26 0.6 7.1387e-01 5625 1 1 1 1 69 MET HA 3.17 . 4.39 0.46 7.9975e-03 5625 1 1 1 1 69 MET HB2 0.17 S 2.03 0.38 9.8437e-07 5625 1 1 1 1 69 MET HB3 -1.58 M 2.01 0.36 2.0167e-23 5625 1 1 1 1 69 MET HG2 2.27 . 2.44 0.36 6.3677e-01 5625 1 1 1 1 69 MET HG3 2.75 . 2.41 0.4 3.9533e-01 5625 1 1 1 1 69 MET HE -0.42 M 1.86 0.47 1.2280e-06 5625 1 1 1 1 70 HIS H 9.71 . 8.25 0.74 4.8499e-02 5625 1 1 1 1 70 HIS HA 6.92 S 4.62 0.51 6.4888e-06 5625 1 1 1 1 70 HIS HB2 8.71 M 3.12 0.43 1.2234e-38 5625 1 1 1 1 70 HIS HB3 8.86 M 3.11 0.45 2.1822e-37 5625 1 1 1 1 76 PHE H 6.12 . 8.42 0.74 1.8829e-03 5625 1 1 1 1 76 PHE HA 4.87 . 4.62 0.58 6.6644e-01 5625 1 1 1 1 76 PHE HB2 2.12 . 2.99 0.37 1.8705e-02 5625 1 1 1 1 76 PHE HB3 3.65 . 2.97 0.38 7.3539e-02 5625 1 1 1 1 76 PHE HD1 8.41 M 6.91 0.82 6.7360e-02 5625 1 1 1 1 76 PHE HD2 8.41 M 6.89 0.86 7.7154e-02 5625 1 1 1 1 76 PHE HE1 8.82 M 6.95 0.82 2.2579e-02 5625 1 1 1 1 76 PHE HE2 8.82 M 6.94 0.86 2.8812e-02 5625 1 1 1 1 76 PHE HZ 9.29 . 6.92 0.8 3.0515e-03 5625 1 1 1 1 78 SER H 7.34 . 8.29 0.62 1.2546e-01 5625 1 1 1 1 78 SER HA 2.27 S 4.51 0.43 1.8955e-07 5625 1 1 1 1 78 SER HB2 5.03 M 3.88 0.29 7.3237e-05 5625 1 1 1 1 78 SER HB3 2.92 . 3.87 0.31 2.1802e-03 5625 1 1 1 1 79 CYS H 4.79 M 8.42 0.66 3.7979e-08 5625 1 1 1 1 79 CYS HA -2.78 M 4.73 0.57 1.2152e-39 5625 1 1 1 1 79 CYS HB2 0.50 S 2.95 0.43 1.2145e-08 5625 1 1 1 1 82 CYS H 7.30 . 8.42 0.66 8.9702e-02 5625 1 1 1 1 82 CYS HA 3.52 . 4.73 0.57 3.3770e-02 5625 1 1 1 1 82 CYS HB2 0.13 M 2.95 0.43 5.4483e-11 5625 1 1 1 1 82 CYS HB3 -1.58 M 2.98 0.45 3.9302e-24 5625 1 1 1 1 83 HIS H 8.55 . 8.25 0.74 6.8518e-01 5625 1 1 1 1 83 HIS HA 6.73 S 4.62 0.51 3.5149e-05 5625 1 1 1 1 83 HIS HB2 19.82 M 3.12 0.43 0.0000e+00 5625 1 1 1 1 83 HIS HB3 14.51 M 3.11 0.45 0.0000e+00 5625 1 1 1 1 97 LEU H 8.93 . 8.22 0.65 2.7470e-01 5625 1 1 1 1 97 LEU HA 5.12 . 4.32 0.47 8.8731e-02 5625 1 1 1 1 97 LEU HB2 2.92 S 1.63 0.34 1.4817e-04 5625 1 1 1 1 97 LEU HB3 3.46 M 1.57 0.36 1.5210e-07 5625 1 1 1 1 97 LEU HG 1.37 . 1.54 0.33 6.0645e-01 5625 1 1 1 1 97 LEU HD1 0.46 . 0.77 0.27 2.5091e-01 5625 1 1 1 1 97 LEU HD2 -2.28 M 0.76 0.28 1.8443e-27 5625 1 1 1 1 103 SER H 9.53 . 8.29 0.62 4.5500e-02 5625 1 1 1 1 103 SER HA 5.50 . 4.51 0.43 2.1317e-02 5625 1 1 1 1 103 SER HB2 4.36 . 3.88 0.29 9.7890e-02 5625 1 1 1 1 103 SER HB3 4.98 M 3.87 0.31 3.4275e-04 5625 1 1 1 1 103 SER HG 6.15 . 5.33 1.16 4.7963e-01 5625 1 1 1 1 106 HIS H 9.51 . 8.25 0.74 8.8624e-02 5625 1 1 1 1 106 HIS HA 8.66 S 4.62 0.51 2.3453e-15 5625 1 1 1 1 106 HIS HB2 7.48 S 3.12 0.43 3.6885e-24 5625 1 1 1 1 106 HIS HB3 18.45 M 3.11 0.45 0.0000e+00 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5625 _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 5625 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 5625 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5625 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5625 _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_