data_AVS_bmrb_pdb_report_6634 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6634 _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 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 4 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 11 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 18 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 22 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 6634 1 1 1 1 22 HIS . . . . . . "HA > HB3" 0.9952 6634 1 1 1 1 25 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 6634 1 1 1 1 25 HIS . . . . . . "HA > HB2" 0.9926 6634 1 1 1 1 25 HIS . . . . . . "HA > HB3" 0.9952 6634 1 1 1 1 33 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 34 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 6634 1 1 1 1 34 HIS . . . . . . "HA > HB3" 0.9952 6634 1 1 1 1 35 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 6634 1 1 1 1 36 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 43 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD1 > HA" 1.0000 6634 1 1 1 1 43 TYR . . . . . . "HD2 > HA" 1.0000 6634 1 1 1 1 43 TYR . . . . . . "HE1 > HA" 1.0000 6634 1 1 1 1 43 TYR . . . . . . "HE2 > HA" 0.9994 6634 1 1 1 1 46 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 51 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 52 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 6634 1 1 1 1 52 HIS . . . . . . "HA > HB3" 0.9952 6634 1 1 1 1 63 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 65 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HA" 1.0000 6634 1 1 1 1 65 TYR . . . . . . "HE2 > HA" 0.9994 6634 1 1 1 1 66 TYR Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HA" 1.0000 6634 1 1 1 1 66 TYR . . . . . . "HE2 > HA" 0.9994 6634 1 1 1 1 68 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 69 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 70 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 6634 1 1 1 1 70 HIS . . . . . . "HA > HB3" 0.9952 6634 1 1 1 1 76 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 79 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 82 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 83 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 6634 1 1 1 1 83 HIS . . . . . . "H > HB3" 0.9971 6634 1 1 1 1 83 HIS . . . . . . "HA > HB2" 0.9926 6634 1 1 1 1 83 HIS . . . . . . "HA > HB3" 0.9952 6634 1 1 1 1 97 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6634 1 1 1 1 106 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 6634 1 1 1 1 106 HIS . . . . . . "HA > HB3" 0.9952 6634 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 6634 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 PRO HA 3.36 . 4.4 0.33 1.6243e-03 6634 1 1 1 1 2 PRO HB2 -0.31 A 2.08 0.35 8.5764e-12 6634 1 1 1 1 2 PRO HB3 0.80 S 2 0.36 8.5812e-04 6634 1 1 1 1 2 PRO HG2 -0.23 S 1.93 0.31 3.2207e-12 6634 1 1 1 1 2 PRO HG3 0.54 S 1.9 0.33 3.7688e-05 6634 1 1 1 1 2 PRO HD2 2.66 . 3.65 0.35 4.6756e-03 6634 1 1 1 1 2 PRO HD3 1.74 S 3.61 0.39 1.6278e-06 6634 1 1 1 1 4 ALA H 6.69 . 8.2 0.6 1.1847e-02 6634 1 1 1 1 4 ALA HA -2.07 A 4.26 0.44 6.3024e-47 6634 1 1 1 1 4 ALA HB1 0.32 S 1.35 0.26 7.4468e-05 6634 1 1 1 1 4 ALA HB2 0.32 S 1.35 0.26 7.4468e-05 6634 1 1 1 1 4 ALA HB3 0.32 S 1.35 0.26 7.4468e-05 6634 1 1 1 1 11 MET H 8.50 . 8.26 0.6 6.8916e-01 6634 1 1 1 1 11 MET HA 3.60 . 4.41 0.48 9.1507e-02 6634 1 1 1 1 11 MET HB2 0.69 S 2.03 0.34 8.1083e-05 6634 1 1 1 1 11 MET HB3 1.03 . 1.99 0.34 4.7498e-03 6634 1 1 1 1 11 MET HG2 0.92 S 2.42 0.35 1.8215e-05 6634 1 1 1 1 11 MET HE1 -0.52 A 1.89 0.46 1.6133e-07 6634 1 1 1 1 11 MET HE2 -0.52 A 1.89 0.46 1.6133e-07 6634 1 1 1 1 11 MET HE3 -0.52 A 1.89 0.46 1.6133e-07 6634 1 1 1 1 18 VAL H 7.89 . 8.29 0.67 5.5050e-01 6634 1 1 1 1 18 VAL HA 4.17 . 4.19 0.58 9.7249e-01 6634 1 1 1 1 18 VAL HB -0.82 S 1.98 0.32 2.1335e-18 6634 1 1 1 1 18 VAL HG11 -1.25 A 0.83 0.26 1.2442e-15 6634 1 1 1 1 18 VAL HG12 -1.25 A 0.83 0.26 1.2442e-15 6634 1 1 1 1 18 VAL HG13 -1.25 A 0.83 0.26 1.2442e-15 6634 1 1 1 1 18 VAL HG21 -2.05 A 0.8 0.28 2.4716e-24 6634 1 1 1 1 18 VAL HG22 -2.05 A 0.8 0.28 2.4716e-24 6634 1 1 1 1 18 VAL HG23 -2.05 A 0.8 0.28 2.4716e-24 6634 1 1 1 1 22 HIS H 11.86 S 8.24 0.68 1.0177e-07 6634 1 1 1 1 22 HIS HA 8.85 S 4.61 0.43 6.1763e-23 6634 1 1 1 1 22 HIS HB2 10.58 A 3.1 0.36 0.0000e+00 6634 1 1 1 1 22 HIS HB3 9.28 A 3.04 0.38 1.3520e-60 6634 1 1 1 1 25 HIS H 10.40 . 8.24 0.68 1.4908e-03 6634 1 1 1 1 25 HIS HA 7.45 S 4.61 0.43 3.9845e-11 6634 1 1 1 1 25 HIS HB2 9.66 A 3.1 0.36 3.4390e-74 6634 1 1 1 1 25 HIS HB3 10.64 A 3.04 0.38 0.0000e+00 6634 1 1 1 1 33 CYS H 7.02 . 8.39 0.67 4.0877e-02 6634 1 1 1 1 33 CYS HA 3.09 . 4.66 0.55 4.3098e-03 6634 1 1 1 1 33 CYS HB2 0.91 S 2.96 0.44 3.1761e-06 6634 1 1 1 1 33 CYS HB3 -2.81 A 2.89 0.46 2.9127e-35 6634 1 1 1 1 34 HIS H 10.50 S 8.24 0.68 8.8886e-04 6634 1 1 1 1 34 HIS HA 7.05 S 4.61 0.43 1.3916e-08 6634 1 1 1 1 34 HIS HB2 6.06 S 3.1 0.36 1.9977e-16 6634 1 1 1 1 34 HIS HB3 13.70 A 3.04 0.38 0.0000e+00 6634 1 1 1 1 35 HIS H 11.59 S 8.24 0.68 8.3728e-07 6634 1 1 1 1 35 HIS HA 9.02 A 4.61 0.43 1.1143e-24 6634 1 1 1 1 35 HIS HB2 11.23 A 3.1 0.36 0.0000e+00 6634 1 1 1 1 35 HIS HB3 8.22 S 3.04 0.38 2.5990e-42 6634 1 1 1 1 36 PRO HA 6.45 A 4.4 0.33 5.2274e-10 6634 1 1 1 1 36 PRO HB2 3.19 . 2.08 0.35 1.5169e-03 6634 1 1 1 1 36 PRO HB3 3.44 S 2 0.36 6.3342e-05 6634 1 1 1 1 36 PRO HG2 3.43 S 1.93 0.31 1.3068e-06 6634 1 1 1 1 36 PRO HG3 3.79 S 1.9 0.33 1.0206e-08 6634 1 1 1 1 36 PRO HD2 6.55 A 3.65 0.35 1.1740e-16 6634 1 1 1 1 36 PRO HD3 6.27 A 3.61 0.39 9.0716e-12 6634 1 1 1 1 43 TYR H 9.45 . 8.32 0.73 1.2164e-01 6634 1 1 1 1 43 TYR HA 6.83 A 4.63 0.56 8.5452e-05 6634 1 1 1 1 43 TYR HB2 2.51 . 2.91 0.37 2.7966e-01 6634 1 1 1 1 43 TYR HB3 2.96 . 2.84 0.39 7.5832e-01 6634 1 1 1 1 43 TYR HD1 5.54 S 6.93 0.3 3.5982e-06 6634 1 1 1 1 43 TYR HD2 5.54 S 6.93 0.3 3.5982e-06 6634 1 1 1 1 43 TYR HE1 5.46 S 6.7 0.23 6.9948e-08 6634 1 1 1 1 43 TYR HE2 5.46 S 6.71 0.23 5.4863e-08 6634 1 1 1 1 46 CYS H 7.62 . 8.39 0.67 2.5045e-01 6634 1 1 1 1 46 CYS HA 1.33 A 4.66 0.55 1.4081e-09 6634 1 1 1 1 46 CYS HB2 0.91 S 2.96 0.44 3.1761e-06 6634 1 1 1 1 46 CYS HB3 0.00 S 2.89 0.46 3.3294e-10 6634 1 1 1 1 51 CYS H 9.28 . 8.39 0.67 1.8406e-01 6634 1 1 1 1 51 CYS HA 4.18 . 4.66 0.55 3.8281e-01 6634 1 1 1 1 51 CYS HB2 4.33 . 2.96 0.44 1.8480e-03 6634 1 1 1 1 51 CYS HB3 5.17 A 2.89 0.46 7.1766e-07 6634 1 1 1 1 52 HIS H 12.61 A 8.24 0.68 1.3060e-10 6634 1 1 1 1 52 HIS HA 10.81 A 4.61 0.43 3.9525e-47 6634 1 1 1 1 52 HIS HB2 9.29 A 3.1 0.36 2.9225e-66 6634 1 1 1 1 52 HIS HB3 16.07 A 3.04 0.38 0.0000e+00 6634 1 1 1 1 52 HIS HD1 12.86 . 8.68 2.62 1.1062e-01 6634 1 1 1 1 63 LYS H 8.31 . 8.19 0.6 8.4148e-01 6634 1 1 1 1 63 LYS HA 6.94 A 4.27 0.44 1.2937e-09 6634 1 1 1 1 63 LYS HB2 2.74 S 1.78 0.25 1.2303e-04 6634 1 1 1 1 63 LYS HB3 3.09 S 1.74 0.27 5.7330e-07 6634 1 1 1 1 63 LYS HG2 2.12 . 1.37 0.26 3.9189e-03 6634 1 1 1 1 63 LYS HG3 2.02 . 1.35 0.28 1.6718e-02 6634 1 1 1 1 63 LYS HD2 3.23 S 1.61 0.22 1.7897e-13 6634 1 1 1 1 63 LYS HD3 3.35 S 1.6 0.22 1.7979e-15 6634 1 1 1 1 65 TYR H 10.30 . 8.32 0.73 6.6812e-03 6634 1 1 1 1 65 TYR HA 6.61 S 4.63 0.56 4.0667e-04 6634 1 1 1 1 65 TYR HB2 4.95 A 2.91 0.37 3.5174e-08 6634 1 1 1 1 65 TYR HB3 4.17 S 2.84 0.39 6.4902e-04 6634 1 1 1 1 65 TYR HD1 8.28 S 6.93 0.3 6.7953e-06 6634 1 1 1 1 65 TYR HD2 8.28 S 6.93 0.3 6.7953e-06 6634 1 1 1 1 65 TYR HE1 6.37 . 6.7 0.23 1.5135e-01 6634 1 1 1 1 65 TYR HE2 6.37 . 6.71 0.23 1.3934e-01 6634 1 1 1 1 66 TYR H 11.25 S 8.32 0.73 5.9775e-05 6634 1 1 1 1 66 TYR HA 6.44 . 4.63 0.56 1.2287e-03 6634 1 1 1 1 66 TYR HB2 4.73 A 2.91 0.37 8.7024e-07 6634 1 1 1 1 66 TYR HB3 4.93 A 2.84 0.39 8.3696e-08 6634 1 1 1 1 66 TYR HD1 8.92 A 6.93 0.3 3.2819e-11 6634 1 1 1 1 66 TYR HD2 8.92 A 6.93 0.3 3.2819e-11 6634 1 1 1 1 66 TYR HE1 6.02 . 6.7 0.23 3.1113e-03 6634 1 1 1 1 66 TYR HE2 6.02 . 6.71 0.23 2.6998e-03 6634 1 1 1 1 68 VAL H 9.60 . 8.29 0.67 5.0557e-02 6634 1 1 1 1 68 VAL HA 3.90 . 4.19 0.58 6.1707e-01 6634 1 1 1 1 68 VAL HB 0.99 . 1.98 0.32 1.9764e-03 6634 1 1 1 1 68 VAL HG11 4.20 A 0.83 0.26 2.0215e-38 6634 1 1 1 1 68 VAL HG12 4.20 A 0.83 0.26 2.0215e-38 6634 1 1 1 1 68 VAL HG13 4.20 A 0.83 0.26 2.0215e-38 6634 1 1 1 1 68 VAL HG21 2.69 S 0.8 0.28 1.4785e-11 6634 1 1 1 1 68 VAL HG22 2.69 S 0.8 0.28 1.4785e-11 6634 1 1 1 1 68 VAL HG23 2.69 S 0.8 0.28 1.4785e-11 6634 1 1 1 1 69 MET H 8.04 . 8.26 0.6 7.1387e-01 6634 1 1 1 1 69 MET HA 3.20 . 4.41 0.48 1.1708e-02 6634 1 1 1 1 69 MET HB2 0.20 S 2.03 0.34 7.3518e-08 6634 1 1 1 1 69 MET HB3 -1.54 A 1.99 0.34 2.9833e-25 6634 1 1 1 1 69 MET HG2 2.30 . 2.42 0.35 7.3171e-01 6634 1 1 1 1 69 MET HG3 2.85 . 2.39 0.38 2.2608e-01 6634 1 1 1 1 69 MET HE1 -0.40 A 1.89 0.46 6.4158e-07 6634 1 1 1 1 69 MET HE2 -0.40 A 1.89 0.46 6.4158e-07 6634 1 1 1 1 69 MET HE3 -0.40 A 1.89 0.46 6.4158e-07 6634 1 1 1 1 70 HIS H 9.68 . 8.24 0.68 3.4205e-02 6634 1 1 1 1 70 HIS HA 6.90 S 4.61 0.43 1.0063e-07 6634 1 1 1 1 70 HIS HB2 8.71 A 3.1 0.36 9.4496e-55 6634 1 1 1 1 70 HIS HB3 8.85 A 3.04 0.38 8.9874e-53 6634 1 1 1 1 76 PHE H 6.18 . 8.36 0.72 2.4636e-03 6634 1 1 1 1 76 PHE HA 4.92 . 4.63 0.57 6.1091e-01 6634 1 1 1 1 76 PHE HB2 2.22 . 3 0.37 3.5022e-02 6634 1 1 1 1 76 PHE HB3 3.72 . 2.93 0.4 4.8268e-02 6634 1 1 1 1 76 PHE HD1 8.43 A 7.06 0.31 9.8996e-06 6634 1 1 1 1 76 PHE HD2 8.43 A 7.06 0.31 9.8996e-06 6634 1 1 1 1 76 PHE HE1 8.80 S 7.08 0.31 2.8832e-08 6634 1 1 1 1 76 PHE HE2 8.80 S 7.08 0.32 7.6583e-08 6634 1 1 1 1 76 PHE HZ 9.26 S 7 0.42 7.4093e-08 6634 1 1 1 1 79 CYS HA -2.67 A 4.66 0.55 1.6066e-40 6634 1 1 1 1 79 CYS HB2 0.55 S 2.96 0.44 4.3193e-08 6634 1 1 1 1 82 CYS H 7.32 . 8.39 0.67 1.1026e-01 6634 1 1 1 1 82 CYS HA 3.56 . 4.66 0.55 4.5500e-02 6634 1 1 1 1 82 CYS HB2 0.19 S 2.96 0.44 3.0650e-10 6634 1 1 1 1 82 CYS HB3 -1.52 A 2.89 0.46 9.0722e-22 6634 1 1 1 1 83 HIS H 8.55 . 8.24 0.68 6.4847e-01 6634 1 1 1 1 83 HIS HA 6.70 S 4.61 0.43 1.1711e-06 6634 1 1 1 1 83 HIS HB2 19.73 A 3.1 0.36 0.0000e+00 6634 1 1 1 1 83 HIS HB3 14.42 A 3.04 0.38 0.0000e+00 6634 1 1 1 1 97 LEU H 8.95 . 8.23 0.65 2.6799e-01 6634 1 1 1 1 97 LEU HA 5.16 . 4.32 0.47 7.3900e-02 6634 1 1 1 1 97 LEU HB2 2.93 S 1.61 0.34 1.0345e-04 6634 1 1 1 1 97 LEU HB3 3.52 A 1.52 0.36 2.7673e-08 6634 1 1 1 1 97 LEU HG 1.40 . 1.51 0.33 7.3888e-01 6634 1 1 1 1 97 LEU HD11 0.49 . 0.75 0.28 3.5311e-01 6634 1 1 1 1 97 LEU HD12 0.49 . 0.75 0.28 3.5311e-01 6634 1 1 1 1 97 LEU HD13 0.49 . 0.75 0.28 3.5311e-01 6634 1 1 1 1 97 LEU HD21 -2.24 A 0.73 0.29 1.2938e-24 6634 1 1 1 1 97 LEU HD22 -2.24 A 0.73 0.29 1.2938e-24 6634 1 1 1 1 97 LEU HD23 -2.24 A 0.73 0.29 1.2938e-24 6634 1 1 1 1 106 HIS H 9.50 . 8.24 0.68 6.3891e-02 6634 1 1 1 1 106 HIS HA 8.65 S 4.61 0.43 5.7029e-21 6634 1 1 1 1 106 HIS HB2 7.56 S 3.1 0.36 3.0017e-35 6634 1 1 1 1 106 HIS HB3 18.47 A 3.04 0.38 0.0000e+00 6634 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6634 _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 6634 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6634 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6634 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6634 _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_