data_AVS_bmrb_pdb_report_27363 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 27363 _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 10 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD22 > HA" 0.9966 27363 1 1 1 1 10 ASN . . . . . . "HD22 > HB2" 1.0000 27363 1 1 1 1 10 ASN . . . . . . "HD22 > HB3" 1.0000 27363 1 1 1 1 15 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HZ > HA" 0.9931 27363 1 1 1 1 15 PHE . . . . . . "HZ > HB2" 0.9986 27363 1 1 1 1 15 PHE . . . . . . "HZ > HB3" 0.9986 27363 1 1 1 1 17 HIS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9952 27363 1 1 1 1 20 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27363 1 1 1 1 21 GLN Anomalous Consistent Suspicious Anomalous Consistent Suspicious "HE22 > HA" 0.9976 27363 1 1 1 1 21 GLN . . . . . . "HE22 > HB2" 1.0000 27363 1 1 1 1 21 GLN . . . . . . "HE22 > HB3" 1.0000 27363 1 1 1 1 21 GLN . . . . . . "HE22 > HG3" 1.0000 27363 1 1 1 1 31 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27363 1 1 1 1 35 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HB2" 1.0000 27363 1 1 1 1 35 PRO . . . . . . "HA > HB3" 0.9996 27363 1 1 1 1 35 PRO . . . . . . "HA > HG2" 1.0000 27363 1 1 1 1 35 PRO . . . . . . "HA > HG3" 1.0000 27363 1 1 1 1 43 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27363 1 1 1 1 47 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27363 1 1 1 1 54 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27363 1 1 1 1 61 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD2 > HG2" 0.9934 27363 1 1 1 1 61 PRO . . . . . . "HD2 > HG3" 0.9949 27363 1 1 1 1 68 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27363 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 27363 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 10 ASN CA 52.577 . 53.54 1.88 6.0849e-01 27363 1 1 1 1 10 ASN CB 34.541 . 38.69 1.69 1.4087e-02 27363 1 1 1 1 10 ASN H 9.008 . 8.34 0.63 2.8900e-01 27363 1 1 1 1 10 ASN HA 4.266 . 4.67 0.36 2.6177e-01 27363 1 1 1 1 10 ASN HB2 2.000 . 2.81 0.31 8.9777e-03 27363 1 1 1 1 10 ASN HB3 2.133 . 2.75 0.33 6.1526e-02 27363 1 1 1 1 10 ASN HD21 5.576 S 7.35 0.48 2.1917e-04 27363 1 1 1 1 10 ASN HD22 0.905 A 7.14 0.49 4.3229e-37 27363 1 1 1 1 10 ASN N 113.585 . 118.93 4.03 1.8474e-01 27363 1 1 1 1 10 ASN ND2 108.416 . 112.75 2.23 5.1956e-02 27363 1 1 1 1 15 PHE CA 51.622 . 58.08 2.57 1.1976e-02 27363 1 1 1 1 15 PHE CB 43.166 . 39.99 2.09 1.2861e-01 27363 1 1 1 1 15 PHE H 9.252 . 8.36 0.72 2.1539e-01 27363 1 1 1 1 15 PHE HA 5.695 . 4.63 0.57 6.1704e-02 27363 1 1 1 1 15 PHE HB2 2.796 . 3 0.37 5.8139e-01 27363 1 1 1 1 15 PHE HB3 3.514 . 2.93 0.4 1.4429e-01 27363 1 1 1 1 15 PHE HD1 6.405 . 7.06 0.31 3.4609e-02 27363 1 1 1 1 15 PHE HD2 6.457 . 7.06 0.31 5.1756e-02 27363 1 1 1 1 15 PHE HE1 5.752 S 7.08 0.31 1.8367e-05 27363 1 1 1 1 15 PHE HE2 6.173 . 7.08 0.32 4.5915e-03 27363 1 1 1 1 15 PHE HZ 2.210 A 7 0.42 3.9586e-30 27363 1 1 1 1 15 PHE N 125.818 . 120.45 4.18 1.9907e-01 27363 1 1 1 1 17 HIS CA 56.990 . 56.52 2.31 8.3877e-01 27363 1 1 1 1 17 HIS CB 28.402 . 30.24 2.07 3.7458e-01 27363 1 1 1 1 17 HIS H 6.458 . 8.24 0.68 8.7778e-03 27363 1 1 1 1 17 HIS HA 1.060 A 4.61 0.43 1.5087e-16 27363 1 1 1 1 17 HIS HB2 0.641 S 3.1 0.36 8.4586e-12 27363 1 1 1 1 17 HIS HB3 1.151 S 3.04 0.38 6.6590e-07 27363 1 1 1 1 17 HIS HD1 8.651 . 8.68 2.62 9.9117e-01 27363 1 1 1 1 17 HIS HD2 0.840 A 7 0.43 1.5146e-46 27363 1 1 1 1 17 HIS HE1 1.357 A 7.95 0.48 6.2297e-43 27363 1 1 1 1 17 HIS N 132.696 . 119.69 4 1.1480e-03 27363 1 1 1 1 17 HIS ND1 166.154 . 195.02 18.51 1.1888e-01 27363 1 1 1 1 20 HIS CA 60.832 . 56.52 2.31 6.1948e-02 27363 1 1 1 1 20 HIS CB 26.520 . 30.24 2.07 7.2320e-02 27363 1 1 1 1 20 HIS H 6.227 . 8.24 0.68 3.0735e-03 27363 1 1 1 1 20 HIS HA 2.457 S 4.61 0.43 5.5292e-07 27363 1 1 1 1 20 HIS HB2 1.118 S 3.1 0.36 3.6801e-08 27363 1 1 1 1 20 HIS HB3 1.543 S 3.04 0.38 8.1661e-05 27363 1 1 1 1 20 HIS HD1 7.962 . 8.68 2.62 7.8405e-01 27363 1 1 1 1 20 HIS HD2 1.166 A 7 0.43 6.2464e-42 27363 1 1 1 1 20 HIS HE1 1.303 A 7.95 0.48 1.3096e-43 27363 1 1 1 1 20 HIS N 113.997 . 119.69 4 1.5466e-01 27363 1 1 1 1 20 HIS ND1 162.709 . 195.02 18.51 8.0881e-02 27363 1 1 1 1 21 GLN CA 59.432 . 56.57 2.14 1.8110e-01 27363 1 1 1 1 21 GLN CB 26.413 . 29.19 1.82 1.2705e-01 27363 1 1 1 1 21 GLN CG 32.077 . 33.76 1.11 1.2946e-01 27363 1 1 1 1 21 GLN H 7.338 . 8.22 0.59 1.3494e-01 27363 1 1 1 1 21 GLN HA 3.893 . 4.27 0.44 3.9155e-01 27363 1 1 1 1 21 GLN HB2 1.506 . 2.05 0.25 2.9555e-02 27363 1 1 1 1 21 GLN HB3 1.850 . 2.02 0.28 5.4376e-01 27363 1 1 1 1 21 GLN HG2 0.304 S 2.32 0.27 8.2252e-14 27363 1 1 1 1 21 GLN HG3 1.382 . 2.29 0.29 1.7419e-03 27363 1 1 1 1 21 GLN HE21 4.727 S 7.24 0.45 2.3445e-08 27363 1 1 1 1 21 GLN HE22 1.025 A 7.02 0.44 2.8441e-42 27363 1 1 1 1 21 GLN N 119.189 . 119.89 3.6 8.4561e-01 27363 1 1 1 1 21 GLN NE2 105.042 S 111.87 1.72 7.1943e-05 27363 1 1 1 1 31 HIS CA 52.125 . 56.52 2.31 5.7093e-02 27363 1 1 1 1 31 HIS CB 25.205 . 30.24 2.07 1.5000e-02 27363 1 1 1 1 31 HIS H 7.112 . 8.24 0.68 9.7151e-02 27363 1 1 1 1 31 HIS HA 3.137 S 4.61 0.43 6.1349e-04 27363 1 1 1 1 31 HIS HB2 0.889 S 3.1 0.36 8.1660e-10 27363 1 1 1 1 31 HIS HB3 0.995 S 3.04 0.38 7.3835e-08 27363 1 1 1 1 31 HIS HD1 8.538 . 8.68 2.62 9.5678e-01 27363 1 1 1 1 31 HIS HD2 0.605 A 7 0.43 5.0025e-50 27363 1 1 1 1 31 HIS HE1 1.431 A 7.95 0.48 5.1736e-42 27363 1 1 1 1 31 HIS N 116.861 . 119.69 4 4.7941e-01 27363 1 1 1 1 31 HIS ND1 163.937 . 195.02 18.51 9.3102e-02 27363 1 1 1 1 35 PRO CA 62.833 . 63.33 1.52 7.4369e-01 27363 1 1 1 1 35 PRO CB 32.685 . 31.85 1.18 4.7918e-01 27363 1 1 1 1 35 PRO CG 27.458 . 27.17 1.09 7.9161e-01 27363 1 1 1 1 35 PRO CD 49.743 . 50.32 0.99 5.6001e-01 27363 1 1 1 1 35 PRO HA 0.679 A 4.4 0.33 1.7288e-29 27363 1 1 1 1 35 PRO HB2 1.629 . 2.08 0.35 1.9755e-01 27363 1 1 1 1 35 PRO HB3 1.740 . 2 0.36 4.7016e-01 27363 1 1 1 1 35 PRO HG2 1.167 . 1.93 0.31 1.3844e-02 27363 1 1 1 1 35 PRO HG3 2.075 . 1.9 0.33 5.9590e-01 27363 1 1 1 1 35 PRO HD2 3.145 . 3.65 0.35 1.4906e-01 27363 1 1 1 1 35 PRO HD3 3.218 . 3.61 0.39 3.1484e-01 27363 1 1 1 1 43 LYS CA 59.420 . 56.95 2.2 2.6155e-01 27363 1 1 1 1 43 LYS CB 33.487 . 32.79 1.78 6.9537e-01 27363 1 1 1 1 43 LYS CG 22.758 . 24.89 1.13 5.9197e-02 27363 1 1 1 1 43 LYS CD 29.507 . 28.96 1.08 6.1252e-01 27363 1 1 1 1 43 LYS CE 41.928 . 41.89 0.82 9.6304e-01 27363 1 1 1 1 43 LYS H 8.883 . 8.19 0.6 2.4809e-01 27363 1 1 1 1 43 LYS HA 2.656 S 4.27 0.44 2.4428e-04 27363 1 1 1 1 43 LYS HB2 1.451 . 1.78 0.25 1.8817e-01 27363 1 1 1 1 43 LYS HB3 1.979 . 1.74 0.27 3.7606e-01 27363 1 1 1 1 43 LYS HG2 -1.286 A 1.37 0.26 1.6921e-24 27363 1 1 1 1 43 LYS HG3 -0.689 S 1.35 0.28 3.2856e-13 27363 1 1 1 1 43 LYS HD2 1.312 . 1.61 0.22 1.7556e-01 27363 1 1 1 1 43 LYS HE2 2.236 S 2.92 0.19 3.1822e-04 27363 1 1 1 1 43 LYS HE3 2.342 . 2.91 0.2 4.5114e-03 27363 1 1 1 1 43 LYS N 122.592 . 121.05 3.77 6.8253e-01 27363 1 1 1 1 47 HIS CA 55.521 . 56.52 2.31 6.6540e-01 27363 1 1 1 1 47 HIS CB 26.375 . 30.24 2.07 6.1881e-02 27363 1 1 1 1 47 HIS H 7.587 . 8.24 0.68 3.3691e-01 27363 1 1 1 1 47 HIS HA 2.576 S 4.61 0.43 2.2426e-06 27363 1 1 1 1 47 HIS HB2 1.448 S 3.1 0.36 4.4561e-06 27363 1 1 1 1 47 HIS HB3 1.576 S 3.04 0.38 1.1686e-04 27363 1 1 1 1 47 HIS HD1 9.616 . 8.68 2.62 7.2090e-01 27363 1 1 1 1 47 HIS HD2 0.750 A 7 0.43 7.2837e-48 27363 1 1 1 1 47 HIS HE1 1.192 A 7.95 0.48 5.1008e-45 27363 1 1 1 1 47 HIS N 117.076 . 119.69 4 5.1343e-01 27363 1 1 1 1 47 HIS ND1 165.678 . 195.02 18.51 1.1292e-01 27363 1 1 1 1 54 HIS CA 55.673 . 56.52 2.31 7.1387e-01 27363 1 1 1 1 54 HIS CB 27.856 . 30.24 2.07 2.4945e-01 27363 1 1 1 1 54 HIS H 6.120 . 8.24 0.68 1.8230e-03 27363 1 1 1 1 54 HIS HA 3.727 . 4.61 0.43 4.0025e-02 27363 1 1 1 1 54 HIS HB2 1.480 S 3.1 0.36 6.7953e-06 27363 1 1 1 1 54 HIS HB3 1.517 S 3.04 0.38 6.1262e-05 27363 1 1 1 1 54 HIS HD1 9.616 . 8.68 2.62 7.2090e-01 27363 1 1 1 1 54 HIS HD2 1.127 A 7 0.43 1.8054e-42 27363 1 1 1 1 54 HIS HE1 1.619 A 7.95 0.48 1.0074e-39 27363 1 1 1 1 54 HIS N 117.344 . 119.69 4 5.5754e-01 27363 1 1 1 1 54 HIS ND1 165.689 . 195.02 18.51 1.1306e-01 27363 1 1 1 1 61 PRO CA 62.736 . 63.33 1.52 6.9595e-01 27363 1 1 1 1 61 PRO CB 34.276 . 31.85 1.18 3.9789e-02 27363 1 1 1 1 61 PRO CG 29.311 . 27.17 1.09 4.9505e-02 27363 1 1 1 1 61 PRO CD 48.333 . 50.32 0.99 4.4742e-02 27363 1 1 1 1 61 PRO HA 4.153 . 4.4 0.33 4.5417e-01 27363 1 1 1 1 61 PRO HB2 1.937 . 2.08 0.35 6.8285e-01 27363 1 1 1 1 61 PRO HB3 2.073 . 2 0.36 8.3931e-01 27363 1 1 1 1 61 PRO HG2 1.201 . 1.93 0.31 1.8692e-02 27363 1 1 1 1 61 PRO HG3 2.032 . 1.9 0.33 6.8916e-01 27363 1 1 1 1 61 PRO HD2 -0.461 A 3.65 0.35 7.4292e-32 27363 1 1 1 1 61 PRO HD3 2.557 . 3.61 0.39 6.9339e-03 27363 1 1 1 1 68 HIS CA 54.576 . 56.52 2.31 4.0004e-01 27363 1 1 1 1 68 HIS CB 26.090 . 30.24 2.07 4.4981e-02 27363 1 1 1 1 68 HIS H 6.984 . 8.24 0.68 6.4739e-02 27363 1 1 1 1 68 HIS HA 2.769 S 4.61 0.43 1.8573e-05 27363 1 1 1 1 68 HIS HB2 1.013 S 3.1 0.36 6.7422e-09 27363 1 1 1 1 68 HIS HB3 1.221 S 3.04 0.38 1.6943e-06 27363 1 1 1 1 68 HIS HD1 8.840 . 8.68 2.62 9.5130e-01 27363 1 1 1 1 68 HIS HD2 0.721 A 7 0.43 2.7143e-48 27363 1 1 1 1 68 HIS HE1 0.896 A 7.95 0.48 6.8550e-49 27363 1 1 1 1 68 HIS N 117.890 . 119.69 4 6.5271e-01 27363 1 1 1 1 68 HIS ND1 166.343 . 195.02 18.51 1.2132e-01 27363 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 10 ASN MET 0.28 27363 1 1 1 1 10 ASN CYS 0.27 27363 1 1 1 1 10 ASN GLN 0.17 27363 1 1 1 1 10 ASN LYS 0.1 27363 1 1 1 1 10 ASN ASN 0.05 27363 1 1 1 1 10 ASN GLU 0.04 27363 1 1 1 1 10 ASN HIS 0.03 27363 1 1 1 1 10 ASN TRP 0.01 27363 1 1 1 1 15 PHE LEU 0.34 27363 1 1 1 1 15 PHE ASP 0.26 27363 1 1 1 1 15 PHE GLY 0.22 27363 1 1 1 1 15 PHE CYS 0.06 27363 1 1 1 1 15 PHE ASN 0.03 27363 1 1 1 1 15 PHE LYS 0.03 27363 1 1 1 1 15 PHE PHE 0.02 27363 1 1 1 1 17 HIS GLN 0.17 27363 1 1 1 1 17 HIS LYS 0.17 27363 1 1 1 1 17 HIS CYS 0.14 27363 1 1 1 1 17 HIS TRP 0.13 27363 1 1 1 1 17 HIS HIS 0.12 27363 1 1 1 1 17 HIS GLU 0.12 27363 1 1 1 1 17 HIS LEU 0.05 27363 1 1 1 1 17 HIS ILE 0.04 27363 1 1 1 1 17 HIS MET 0.02 27363 1 1 1 1 20 HIS ILE 0.42 27363 1 1 1 1 20 HIS CYS 0.25 27363 1 1 1 1 20 HIS PRO 0.12 27363 1 1 1 1 20 HIS TRP 0.05 27363 1 1 1 1 20 HIS LYS 0.04 27363 1 1 1 1 20 HIS LEU 0.02 27363 1 1 1 1 20 HIS GLN 0.02 27363 1 1 1 1 20 HIS HIS 0.01 27363 1 1 1 1 20 HIS GLU 0.01 27363 1 1 1 1 21 GLN CYS 0.63 27363 1 1 1 1 21 GLN LYS 0.23 27363 1 1 1 1 21 GLN GLN 0.06 27363 1 1 1 1 21 GLN PRO 0.04 27363 1 1 1 1 31 HIS LEU 0.5 27363 1 1 1 1 31 HIS LYS 0.17 27363 1 1 1 1 31 HIS CYS 0.17 27363 1 1 1 1 31 HIS PRO 0.07 27363 1 1 1 1 31 HIS GLN 0.02 27363 1 1 1 1 31 HIS HIS 0.01 27363 1 1 1 1 31 HIS TRP 0.01 27363 1 1 1 1 35 PRO PRO 0.69 27363 1 1 1 1 35 PRO CYS 0.3 27363 1 1 1 1 43 LYS CYS 0.69 27363 1 1 1 1 43 LYS LYS 0.29 27363 1 1 1 1 47 HIS LEU 0.38 27363 1 1 1 1 47 HIS CYS 0.17 27363 1 1 1 1 47 HIS LYS 0.14 27363 1 1 1 1 47 HIS GLN 0.11 27363 1 1 1 1 47 HIS HIS 0.06 27363 1 1 1 1 47 HIS TRP 0.05 27363 1 1 1 1 47 HIS GLU 0.03 27363 1 1 1 1 47 HIS ILE 0.02 27363 1 1 1 1 54 HIS GLN 0.18 27363 1 1 1 1 54 HIS LEU 0.16 27363 1 1 1 1 54 HIS CYS 0.14 27363 1 1 1 1 54 HIS LYS 0.13 27363 1 1 1 1 54 HIS HIS 0.12 27363 1 1 1 1 54 HIS TRP 0.11 27363 1 1 1 1 54 HIS GLU 0.08 27363 1 1 1 1 54 HIS ILE 0.02 27363 1 1 1 1 54 HIS MET 0.01 27363 1 1 1 1 61 PRO CYS 0.9 27363 1 1 1 1 61 PRO GLY 0.05 27363 1 1 1 1 61 PRO PRO 0.03 27363 1 1 1 1 68 HIS LEU 0.42 27363 1 1 1 1 68 HIS LYS 0.18 27363 1 1 1 1 68 HIS CYS 0.17 27363 1 1 1 1 68 HIS GLN 0.08 27363 1 1 1 1 68 HIS HIS 0.05 27363 1 1 1 1 68 HIS TRP 0.04 27363 1 1 1 1 68 HIS GLU 0.01 27363 1 1 1 1 68 HIS ILE 0.01 27363 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 27363 _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 27363 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 27363 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 27363 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 27363 _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_