data_AVS_bmrb_pdb_report_18439 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18439 _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 7 ALY UNSUPPORTED . . . . . . . 18439 1 1 1 2 14 LYS Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 18439 1 1 1 2 14 LYS . . . . . . "C > CB" 1.0000 18439 1 1 1 2 14 LYS . . . . . . "C > CG" 1.0000 18439 1 1 1 2 14 LYS . . . . . . "C > CD" 1.0000 18439 1 1 1 2 14 LYS . . . . . . "C > CE" 1.0000 18439 1 1 1 2 15 SER Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 18439 1 1 1 2 15 SER . . . . . . "C > CB" 1.0000 18439 1 1 1 2 34 ALA Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 0.9996 18439 1 1 1 2 34 ALA . . . . . . "C > CB" 1.0000 18439 1 1 1 2 43 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 18439 1 1 1 2 52 ALA Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 0.9996 18439 1 1 1 2 52 ALA . . . . . . "C > CB" 1.0000 18439 1 1 1 2 53 LEU Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 18439 1 1 1 2 53 LEU . . . . . . "C > CB" 1.0000 18439 1 1 1 2 53 LEU . . . . . . "C > CG" 1.0000 18439 1 1 1 2 53 LEU . . . . . . "C > CD1" 1.0000 18439 1 1 1 2 53 LEU . . . . . . "C > CD2" 1.0000 18439 1 1 1 2 54 GLY Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 18439 1 1 1 2 56 HIS Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 18439 1 1 1 2 56 HIS . . . . . . "C > CB" 1.0000 18439 1 1 1 2 56 HIS . . . . . . "C > CD2" 1.0000 18439 1 1 1 2 56 HIS . . . . . . "C > CE1" 1.0000 18439 1 1 1 2 98 TYR Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 18439 1 1 1 2 98 TYR . . . . . . "C > CB" 1.0000 18439 1 1 1 2 98 TYR . . . . . . "C > CD1" 1.0000 18439 1 1 1 2 98 TYR . . . . . . "C > CE1" 1.0000 18439 1 1 1 2 105 HIS Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 18439 1 1 1 2 105 HIS . . . . . . "C > CB" 1.0000 18439 1 1 1 2 105 HIS . . . . . . "C > CD2" 1.0000 18439 1 1 1 2 105 HIS . . . . . . "C > CE1" 1.0000 18439 1 1 1 2 110 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 18439 1 1 1 2 115 GLN Anomalous Consistent Suspicious Suspicious Anomalous Consistent "C > CA" 1.0000 18439 1 1 1 2 115 GLN . . . . . . "C > CB" 1.0000 18439 1 1 1 2 115 GLN . . . . . . "C > CG" 1.0000 18439 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 2 14 LYS C 8.5090 A 176.64 2 0.0000e+00 18439 1 1 1 2 14 LYS CA 56.4710 . 56.95 2.2 8.2764e-01 18439 1 1 1 2 14 LYS CB 32.8650 . 32.79 1.78 9.6639e-01 18439 1 1 1 2 14 LYS CG 24.9120 . 24.89 1.13 9.8447e-01 18439 1 1 1 2 14 LYS CD 28.8970 . 28.96 1.08 9.5348e-01 18439 1 1 1 2 14 LYS CE 41.5600 . 41.89 0.82 6.8736e-01 18439 1 1 1 2 14 LYS H 8.4120 . 8.19 0.6 7.1138e-01 18439 1 1 1 2 14 LYS HA 4.3450 . 4.27 0.44 8.6465e-01 18439 1 1 1 2 14 LYS HB2 1.8110 . 1.78 0.25 9.0132e-01 18439 1 1 1 2 14 LYS HB3 1.8920 . 1.74 0.27 5.7346e-01 18439 1 1 1 2 14 LYS HG3 1.4840 . 1.35 0.28 6.3224e-01 18439 1 1 1 2 14 LYS HD3 1.7230 . 1.6 0.22 5.7610e-01 18439 1 1 1 2 14 LYS HE3 3.0210 . 2.91 0.2 5.7889e-01 18439 1 1 1 2 14 LYS N 122.6810 . 121.05 3.77 6.6529e-01 18439 1 1 1 2 15 SER C 8.4490 A 174.62 1.72 0.0000e+00 18439 1 1 1 2 15 SER CA 58.4620 . 58.72 2.07 9.0081e-01 18439 1 1 1 2 15 SER CB 63.6620 . 63.8 1.48 9.2571e-01 18439 1 1 1 2 15 SER HA 4.4910 . 4.48 0.4 9.7806e-01 18439 1 1 1 2 15 SER HB2 3.9250 . 3.88 0.25 8.5715e-01 18439 1 1 1 2 15 SER HB3 4.0070 . 3.85 0.27 5.6092e-01 18439 1 1 1 2 15 SER N 117.1190 . 116.28 3.52 8.1161e-01 18439 1 1 1 2 34 ALA C 9.1060 A 177.74 2.13 0.0000e+00 18439 1 1 1 2 34 ALA CA 53.0090 . 53.14 1.98 9.4725e-01 18439 1 1 1 2 34 ALA CB 20.4100 . 19.01 1.83 4.4426e-01 18439 1 1 1 2 34 ALA H 8.0570 . 8.2 0.6 8.1162e-01 18439 1 1 1 2 34 ALA HA 4.4440 . 4.26 0.44 6.7581e-01 18439 1 1 1 2 34 ALA HB1 1.7940 . 1.35 0.26 8.7693e-02 18439 1 1 1 2 34 ALA HB2 1.7940 . 1.35 0.26 8.7693e-02 18439 1 1 1 2 34 ALA HB3 1.7940 . 1.35 0.26 8.7693e-02 18439 1 1 1 2 34 ALA N 123.8640 . 123.23 3.54 8.5786e-01 18439 1 1 1 2 43 PRO CA 64.6690 . 63.33 1.52 3.7836e-01 18439 1 1 1 2 43 PRO CB 30.1110 . 31.85 1.18 1.4055e-01 18439 1 1 1 2 43 PRO CG 27.6250 . 27.17 1.09 6.7636e-01 18439 1 1 1 2 43 PRO CD 50.0050 . 50.32 0.99 7.5035e-01 18439 1 1 1 2 43 PRO HA 3.6380 . 4.4 0.33 2.0939e-02 18439 1 1 1 2 43 PRO HB2 -0.3500 A 2.08 0.35 3.8425e-12 18439 1 1 1 2 43 PRO HB3 1.3020 . 2 0.36 5.2515e-02 18439 1 1 1 2 43 PRO HG2 -0.7210 A 1.93 0.31 1.2138e-17 18439 1 1 1 2 43 PRO HG3 1.0000 . 1.9 0.33 6.3860e-03 18439 1 1 1 2 43 PRO HD2 1.6200 S 3.65 0.35 6.6315e-09 18439 1 1 1 2 43 PRO HD3 2.4420 . 3.61 0.39 2.7456e-03 18439 1 1 1 2 52 ALA C 7.8640 A 177.74 2.13 0.0000e+00 18439 1 1 1 2 52 ALA CA 54.1100 . 53.14 1.98 6.2421e-01 18439 1 1 1 2 52 ALA CB 18.7010 . 19.01 1.83 8.6591e-01 18439 1 1 1 2 52 ALA H 7.7640 . 8.2 0.6 4.6743e-01 18439 1 1 1 2 52 ALA HA 4.0590 . 4.26 0.44 6.4780e-01 18439 1 1 1 2 52 ALA HB1 1.3440 . 1.35 0.26 9.8159e-01 18439 1 1 1 2 52 ALA HB2 1.3440 . 1.35 0.26 9.8159e-01 18439 1 1 1 2 52 ALA HB3 1.3440 . 1.35 0.26 9.8159e-01 18439 1 1 1 2 52 ALA N 123.2600 . 123.23 3.54 9.9324e-01 18439 1 1 1 2 53 LEU C 7.4800 A 176.99 1.98 0.0000e+00 18439 1 1 1 2 53 LEU CA 54.9160 . 55.62 2.13 7.4101e-01 18439 1 1 1 2 53 LEU CB 42.8400 . 42.31 1.88 7.7801e-01 18439 1 1 1 2 53 LEU CG 27.1500 . 26.78 1.1 7.3660e-01 18439 1 1 1 2 53 LEU CD1 26.1040 . 24.72 1.59 3.8406e-01 18439 1 1 1 2 53 LEU CD2 22.9350 . 24.05 1.7 5.1190e-01 18439 1 1 1 2 53 LEU HA 4.3080 . 4.32 0.47 9.7963e-01 18439 1 1 1 2 53 LEU HB3 1.5900 . 1.52 0.36 8.4583e-01 18439 1 1 1 2 53 LEU HG 1.8090 . 1.51 0.33 3.6490e-01 18439 1 1 1 2 53 LEU HD11 0.8500 . 0.75 0.28 7.2098e-01 18439 1 1 1 2 53 LEU HD12 0.8500 . 0.75 0.28 7.2098e-01 18439 1 1 1 2 53 LEU HD13 0.8500 . 0.75 0.28 7.2098e-01 18439 1 1 1 2 53 LEU HD21 0.9600 . 0.73 0.29 4.2772e-01 18439 1 1 1 2 53 LEU HD22 0.9600 . 0.73 0.29 4.2772e-01 18439 1 1 1 2 53 LEU HD23 0.9600 . 0.73 0.29 4.2772e-01 18439 1 1 1 2 53 LEU N 113.5700 . 121.86 3.9 3.3533e-02 18439 1 1 1 2 54 GLY C 7.8980 A 173.87 1.88 0.0000e+00 18439 1 1 1 2 54 GLY CA 46.2850 . 45.35 1.34 4.8533e-01 18439 1 1 1 2 54 GLY HA2 3.7870 . 3.97 0.37 6.2089e-01 18439 1 1 1 2 54 GLY HA3 3.9890 . 3.9 0.37 8.0991e-01 18439 1 1 1 2 54 GLY N 109.5120 . 109.67 3.87 9.6743e-01 18439 1 1 1 2 56 HIS C 8.3050 A 175.25 1.97 0.0000e+00 18439 1 1 1 2 56 HIS CA 58.4580 . 56.52 2.31 4.0149e-01 18439 1 1 1 2 56 HIS CB 30.1490 . 30.24 2.07 9.6494e-01 18439 1 1 1 2 56 HIS CD2 119.3550 . 120.49 3.42 7.3999e-01 18439 1 1 1 2 56 HIS CE1 138.4820 . 137.71 2.12 7.1575e-01 18439 1 1 1 2 56 HIS H 8.4180 . 8.24 0.68 7.9350e-01 18439 1 1 1 2 56 HIS HA 4.4080 . 4.61 0.43 6.3852e-01 18439 1 1 1 2 56 HIS HB2 2.8300 . 3.1 0.36 4.5325e-01 18439 1 1 1 2 56 HIS HB3 3.1730 . 3.04 0.38 7.2634e-01 18439 1 1 1 2 56 HIS HD2 7.1000 . 7 0.43 8.1610e-01 18439 1 1 1 2 56 HIS HE1 7.9510 . 7.95 0.48 9.9834e-01 18439 1 1 1 2 56 HIS N 116.7730 . 119.69 4 4.6585e-01 18439 1 1 1 2 98 TYR C 7.6080 A 175.4 1.99 0.0000e+00 18439 1 1 1 2 98 TYR CA 62.2000 . 58.13 2.51 1.0491e-01 18439 1 1 1 2 98 TYR CB 37.0740 . 39.32 2.16 2.9843e-01 18439 1 1 1 2 98 TYR CD1 132.0800 . 132.77 1.17 5.5536e-01 18439 1 1 1 2 98 TYR CE1 118.0610 . 117.93 1.19 9.1234e-01 18439 1 1 1 2 98 TYR H 7.9110 . 8.32 0.73 5.7529e-01 18439 1 1 1 2 98 TYR HA 4.1480 . 4.63 0.56 3.8940e-01 18439 1 1 1 2 98 TYR HB2 3.0200 . 2.91 0.37 7.6624e-01 18439 1 1 1 2 98 TYR HB3 3.4120 . 2.84 0.39 1.4247e-01 18439 1 1 1 2 98 TYR HD1 7.0330 . 6.93 0.3 7.3135e-01 18439 1 1 1 2 98 TYR HE1 6.9280 . 6.7 0.23 3.2154e-01 18439 1 1 1 2 98 TYR N 117.9690 . 120.52 4.2 5.4360e-01 18439 1 1 1 2 105 HIS C 9.4140 A 175.25 1.97 0.0000e+00 18439 1 1 1 2 105 HIS CA 58.4590 . 56.52 2.31 4.0125e-01 18439 1 1 1 2 105 HIS CB 32.8220 . 30.24 2.07 2.1227e-01 18439 1 1 1 2 105 HIS CD2 118.0610 . 120.49 3.42 4.7756e-01 18439 1 1 1 2 105 HIS CE1 137.8250 . 137.71 2.12 9.5674e-01 18439 1 1 1 2 105 HIS H 7.9290 . 8.24 0.68 6.4742e-01 18439 1 1 1 2 105 HIS HA 4.2720 . 4.61 0.43 4.3184e-01 18439 1 1 1 2 105 HIS HB2 2.9920 . 3.1 0.36 7.6418e-01 18439 1 1 1 2 105 HIS HB3 3.2200 . 3.04 0.38 6.3572e-01 18439 1 1 1 2 105 HIS HD2 7.1710 . 7 0.43 6.9087e-01 18439 1 1 1 2 105 HIS HE1 7.7000 . 7.95 0.48 6.0248e-01 18439 1 1 1 2 105 HIS N 122.6720 . 119.69 4 4.5597e-01 18439 1 1 1 2 110 MET CA 60.4070 . 56.11 2.23 5.3991e-02 18439 1 1 1 2 110 MET CB 32.0000 . 32.99 2.24 6.5851e-01 18439 1 1 1 2 110 MET CG 33.4000 . 32.01 1.24 2.6230e-01 18439 1 1 1 2 110 MET CE 18.6590 . 17.07 1.58 3.1456e-01 18439 1 1 1 2 110 MET H 7.9020 . 8.26 0.6 5.5073e-01 18439 1 1 1 2 110 MET HA 4.0820 . 4.41 0.48 4.9440e-01 18439 1 1 1 2 110 MET HB2 3.0700 . 2.03 0.34 2.2221e-03 18439 1 1 1 2 110 MET HB3 3.3130 A 1.99 0.34 9.9759e-05 18439 1 1 1 2 110 MET HG2 2.6500 . 2.42 0.35 5.1109e-01 18439 1 1 1 2 110 MET HG3 3.0400 . 2.39 0.38 8.7169e-02 18439 1 1 1 2 110 MET HE1 2.2150 . 1.89 0.46 4.7986e-01 18439 1 1 1 2 110 MET HE2 2.2150 . 1.89 0.46 4.7986e-01 18439 1 1 1 2 110 MET HE3 2.2150 . 1.89 0.46 4.7986e-01 18439 1 1 1 2 110 MET N 119.0620 . 120.09 3.57 7.7338e-01 18439 1 1 1 2 115 GLN C 11.5700 A 176.31 1.95 0.0000e+00 18439 1 1 1 2 115 GLN CA 59.9510 . 56.57 2.14 1.1413e-01 18439 1 1 1 2 115 GLN CB 25.1400 . 29.19 1.82 2.6063e-02 18439 1 1 1 2 115 GLN CG 34.8300 . 33.76 1.11 3.3506e-01 18439 1 1 1 2 115 GLN H 9.2080 . 8.22 0.59 9.4017e-02 18439 1 1 1 2 115 GLN HA 3.3350 . 4.27 0.44 3.3587e-02 18439 1 1 1 2 115 GLN HB2 0.0650 S 2.05 0.25 2.0218e-15 18439 1 1 1 2 115 GLN HB3 1.5400 . 2.02 0.28 8.6476e-02 18439 1 1 1 2 115 GLN HG2 2.0440 . 2.32 0.27 3.0668e-01 18439 1 1 1 2 115 GLN HG3 2.5210 . 2.29 0.29 4.2571e-01 18439 1 1 1 2 115 GLN N 122.0160 . 119.89 3.6 5.5482e-01 18439 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 2 14 LYS LYS 0.49 18439 1 1 1 2 14 LYS CYS 0.42 18439 1 1 1 2 14 LYS ARG 0.07 18439 1 1 1 2 15 SER SER 0.99 18439 1 1 1 2 34 ALA ALA 0.85 18439 1 1 1 2 34 ALA LEU 0.05 18439 1 1 1 2 34 ALA MET 0.04 18439 1 1 1 2 34 ALA CYS 0.04 18439 1 1 1 2 43 PRO PRO 0.77 18439 1 1 1 2 43 PRO CYS 0.22 18439 1 1 1 2 52 ALA ALA 0.66 18439 1 1 1 2 52 ALA MET 0.29 18439 1 1 1 2 52 ALA CYS 0.02 18439 1 1 1 2 52 ALA ILE 0.01 18439 1 1 1 2 53 LEU LEU 0.53 18439 1 1 1 2 53 LEU CYS 0.23 18439 1 1 1 2 53 LEU ARG 0.14 18439 1 1 1 2 53 LEU ALA 0.03 18439 1 1 1 2 53 LEU GLY 0.03 18439 1 1 1 2 54 GLY GLY 0.88 18439 1 1 1 2 54 GLY LEU 0.06 18439 1 1 1 2 54 GLY CYS 0.03 18439 1 1 1 2 56 HIS TRP 0.34 18439 1 1 1 2 56 HIS CYS 0.32 18439 1 1 1 2 56 HIS HIS 0.32 18439 1 1 1 2 98 TYR TYR 0.51 18439 1 1 1 2 98 TYR CYS 0.48 18439 1 1 1 2 105 HIS CYS 0.48 18439 1 1 1 2 105 HIS HIS 0.29 18439 1 1 1 2 105 HIS TRP 0.21 18439 1 1 1 2 110 MET CYS 0.8 18439 1 1 1 2 110 MET MET 0.18 18439 1 1 1 2 115 GLN CYS 0.58 18439 1 1 1 2 115 GLN LYS 0.25 18439 1 1 1 2 115 GLN ILE 0.07 18439 1 1 1 2 115 GLN VAL 0.02 18439 1 1 1 2 115 GLN GLN 0.02 18439 1 1 1 2 115 GLN ARG 0.01 18439 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18439 _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 18439 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18439 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18439 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18439 _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_