data_AVS_bmrb_pdb_report_16842 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16842 _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 Indeterminable Suspicious Anomalous Indeterminable Consistent "HD21 > HA" 0.9966 16842 1 1 1 1 10 ASN . . . . . . "HD21 > HB2" 1.0000 16842 1 1 1 1 10 ASN . . . . . . "HD21 > HB3" 1.0000 16842 1 1 1 1 15 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE2 > HA" 0.9969 16842 1 1 1 1 15 PHE . . . . . . "HE2 > HB2" 1.0000 16842 1 1 1 1 15 PHE . . . . . . "HE2 > HB3" 0.9994 16842 1 1 1 1 17 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HA > HB3" 0.9952 16842 1 1 1 1 20 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 16842 1 1 1 1 21 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Suspicious "HE21 > HA" 0.9988 16842 1 1 1 1 21 GLN . . . . . . "HE21 > HB2" 1.0000 16842 1 1 1 1 21 GLN . . . . . . "HE21 > HB3" 1.0000 16842 1 1 1 1 21 GLN . . . . . . "HE21 > HG3" 0.9994 16842 1 1 1 1 31 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 16842 1 1 1 1 35 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 1.0000 16842 1 1 1 1 35 PRO . . . . . . "HA > HB3" 0.9996 16842 1 1 1 1 35 PRO . . . . . . "HA > HG2" 1.0000 16842 1 1 1 1 35 PRO . . . . . . "HA > HG3" 1.0000 16842 1 1 1 1 43 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 16842 1 1 1 1 47 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 16842 1 1 1 1 55 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 16842 1 1 1 1 62 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 16842 1 1 1 1 62 PRO . . . . . . "HD2 > HG3" 0.9949 16842 1 1 1 1 69 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 16842 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 16842 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 H 8.849 . 8.34 0.63 4.1913e-01 16842 1 1 1 1 10 ASN HA 4.289 . 4.67 0.36 2.8990e-01 16842 1 1 1 1 10 ASN HB2 1.877 . 2.81 0.31 2.6153e-03 16842 1 1 1 1 10 ASN HB3 2.145 . 2.75 0.33 6.6753e-02 16842 1 1 1 1 10 ASN HD21 1.093 A 7.35 0.48 7.6946e-39 16842 1 1 1 1 10 ASN HD22 5.463 S 7.14 0.49 6.2060e-04 16842 1 1 1 1 10 ASN N 114.016 . 118.93 4.03 2.2271e-01 16842 1 1 1 1 10 ASN ND2 109.040 . 112.75 2.23 9.6177e-02 16842 1 1 1 1 15 PHE H 9.220 . 8.36 0.72 2.3230e-01 16842 1 1 1 1 15 PHE HA 5.518 . 4.63 0.57 1.1926e-01 16842 1 1 1 1 15 PHE HB2 3.452 . 3 0.37 2.2185e-01 16842 1 1 1 1 15 PHE HB3 3.266 . 2.93 0.4 4.0091e-01 16842 1 1 1 1 15 PHE HD1 6.105 . 7.06 0.31 2.0655e-03 16842 1 1 1 1 15 PHE HD2 5.549 S 7.06 0.31 1.0925e-06 16842 1 1 1 1 15 PHE HE1 6.239 . 7.08 0.31 6.6697e-03 16842 1 1 1 1 15 PHE HE2 0.716 A 7.08 0.32 5.2214e-88 16842 1 1 1 1 15 PHE HZ 5.905 . 7 0.42 9.1301e-03 16842 1 1 1 1 15 PHE N 128.576 . 120.45 4.18 5.1893e-02 16842 1 1 1 1 17 HIS H 6.606 . 8.24 0.68 1.6264e-02 16842 1 1 1 1 17 HIS HA 0.927 A 4.61 0.43 1.0797e-17 16842 1 1 1 1 17 HIS HB2 0.536 S 3.1 0.36 1.0620e-12 16842 1 1 1 1 17 HIS HB3 1.158 S 3.04 0.38 7.3217e-07 16842 1 1 1 1 17 HIS HD1 8.681 . 8.68 2.62 9.9970e-01 16842 1 1 1 1 17 HIS HD2 -0.484 A 7 0.43 7.6068e-68 16842 1 1 1 1 17 HIS HE1 1.227 A 7.95 0.48 1.4275e-44 16842 1 1 1 1 17 HIS N 132.191 . 119.69 4 1.7765e-03 16842 1 1 1 1 17 HIS ND1 166.694 . 195.02 18.51 1.2594e-01 16842 1 1 1 1 20 HIS H 6.332 . 8.24 0.68 5.0179e-03 16842 1 1 1 1 20 HIS HA 2.503 S 4.61 0.43 9.5837e-07 16842 1 1 1 1 20 HIS HB2 1.053 S 3.1 0.36 1.2996e-08 16842 1 1 1 1 20 HIS HB3 1.497 S 3.04 0.38 4.8962e-05 16842 1 1 1 1 20 HIS HD1 7.917 . 8.68 2.62 7.7088e-01 16842 1 1 1 1 20 HIS HD2 1.106 A 7 0.43 9.2221e-43 16842 1 1 1 1 20 HIS HE1 1.165 A 7.95 0.48 2.2977e-45 16842 1 1 1 1 20 HIS N 116.314 . 119.69 4 3.9867e-01 16842 1 1 1 1 20 HIS ND1 163.583 . 195.02 18.51 8.9436e-02 16842 1 1 1 1 21 GLN H 6.891 . 8.22 0.59 2.4288e-02 16842 1 1 1 1 21 GLN HA 4.049 . 4.27 0.44 6.1548e-01 16842 1 1 1 1 21 GLN HB2 1.553 . 2.05 0.25 4.6812e-02 16842 1 1 1 1 21 GLN HB3 1.450 . 2.02 0.28 4.1779e-02 16842 1 1 1 1 21 GLN HG2 0.305 S 2.32 0.27 8.4598e-14 16842 1 1 1 1 21 GLN HG3 1.328 S 2.29 0.29 9.0911e-04 16842 1 1 1 1 21 GLN HE21 1.103 A 7.24 0.45 2.3872e-42 16842 1 1 1 1 21 GLN HE22 4.556 S 7.02 0.44 2.1435e-08 16842 1 1 1 1 21 GLN N 117.409 . 119.89 3.6 4.9072e-01 16842 1 1 1 1 21 GLN NE2 105.393 S 111.87 1.72 1.6608e-04 16842 1 1 1 1 31 HIS H 7.125 . 8.24 0.68 1.0107e-01 16842 1 1 1 1 31 HIS HA 3.118 S 4.61 0.43 5.2091e-04 16842 1 1 1 1 31 HIS HB2 0.898 S 3.1 0.36 9.5553e-10 16842 1 1 1 1 31 HIS HD1 8.500 . 8.68 2.62 9.4523e-01 16842 1 1 1 1 31 HIS HD2 0.563 A 7 0.43 1.1573e-50 16842 1 1 1 1 31 HIS HE1 1.394 A 7.95 0.48 1.8006e-42 16842 1 1 1 1 31 HIS N 118.451 . 119.69 4 7.5675e-01 16842 1 1 1 1 31 HIS ND1 163.533 . 195.02 18.51 8.8928e-02 16842 1 1 1 1 35 PRO HA 0.741 A 4.4 0.33 1.4365e-28 16842 1 1 1 1 35 PRO HB2 1.692 . 2.08 0.35 2.6762e-01 16842 1 1 1 1 35 PRO HB3 1.734 . 2 0.36 4.5997e-01 16842 1 1 1 1 35 PRO HG2 1.156 . 1.93 0.31 1.2533e-02 16842 1 1 1 1 35 PRO HG3 2.073 . 1.9 0.33 6.0011e-01 16842 1 1 1 1 35 PRO HD2 3.131 . 3.65 0.35 1.3811e-01 16842 1 1 1 1 35 PRO HD3 3.223 . 3.61 0.39 3.2105e-01 16842 1 1 1 1 43 LYS H 8.962 . 8.19 0.6 1.9821e-01 16842 1 1 1 1 43 LYS HA 2.433 S 4.27 0.44 2.9799e-05 16842 1 1 1 1 43 LYS HB2 1.394 . 1.78 0.25 1.2259e-01 16842 1 1 1 1 43 LYS HG2 -1.275 A 1.37 0.26 2.6151e-24 16842 1 1 1 1 43 LYS HG3 1.757 . 1.35 0.28 1.4606e-01 16842 1 1 1 1 43 LYS HD2 1.288 . 1.61 0.22 1.4329e-01 16842 1 1 1 1 43 LYS HD3 -0.599 S 1.6 0.22 1.5955e-23 16842 1 1 1 1 43 LYS HE2 2.177 S 2.92 0.19 9.2095e-05 16842 1 1 1 1 43 LYS HE3 2.268 . 2.91 0.2 1.3273e-03 16842 1 1 1 1 43 LYS N 122.906 . 121.05 3.77 6.2250e-01 16842 1 1 1 1 47 HIS H 6.989 . 8.24 0.68 6.5812e-02 16842 1 1 1 1 47 HIS HA 2.763 S 4.61 0.43 1.7442e-05 16842 1 1 1 1 47 HIS HB2 1.419 S 3.1 0.36 3.0202e-06 16842 1 1 1 1 47 HIS HB3 1.564 S 3.04 0.38 1.0266e-04 16842 1 1 1 1 47 HIS HD1 9.601 . 8.68 2.62 7.2519e-01 16842 1 1 1 1 47 HIS HD2 0.700 A 7 0.43 1.3243e-48 16842 1 1 1 1 47 HIS HE1 1.498 A 7.95 0.48 3.4459e-41 16842 1 1 1 1 47 HIS N 113.277 . 119.69 4 1.0888e-01 16842 1 1 1 1 47 HIS ND1 164.829 . 195.02 18.51 1.0288e-01 16842 1 1 1 1 55 HIS H 5.405 S 8.24 0.68 3.0578e-05 16842 1 1 1 1 55 HIS HA 3.741 . 4.61 0.43 4.3287e-02 16842 1 1 1 1 55 HIS HB2 1.649 S 3.1 0.36 5.5645e-05 16842 1 1 1 1 55 HIS HB3 1.427 S 3.04 0.38 2.1885e-05 16842 1 1 1 1 55 HIS HD1 9.601 . 8.68 2.62 7.2519e-01 16842 1 1 1 1 55 HIS HD2 1.085 A 7 0.43 4.6996e-43 16842 1 1 1 1 55 HIS HE1 1.590 A 7.95 0.48 4.5120e-40 16842 1 1 1 1 55 HIS N 117.652 . 119.69 4 6.1040e-01 16842 1 1 1 1 55 HIS ND1 164.845 . 195.02 18.51 1.0306e-01 16842 1 1 1 1 62 PRO HA 3.980 . 4.4 0.33 2.0311e-01 16842 1 1 1 1 62 PRO HB2 1.974 . 2.08 0.35 7.6200e-01 16842 1 1 1 1 62 PRO HB3 2.014 . 2 0.36 9.6898e-01 16842 1 1 1 1 62 PRO HG2 1.017 . 1.93 0.31 3.2279e-03 16842 1 1 1 1 62 PRO HG3 1.911 . 1.9 0.33 9.7341e-01 16842 1 1 1 1 62 PRO HD2 -0.711 A 3.65 0.35 1.2337e-35 16842 1 1 1 1 62 PRO HD3 2.453 . 3.61 0.39 3.0105e-03 16842 1 1 1 1 69 HIS H 6.893 . 8.24 0.68 4.7605e-02 16842 1 1 1 1 69 HIS HA 2.770 S 4.61 0.43 1.8768e-05 16842 1 1 1 1 69 HIS HB2 1.240 S 3.1 0.36 2.3831e-07 16842 1 1 1 1 69 HIS HB3 1.020 S 3.04 0.38 1.0620e-07 16842 1 1 1 1 69 HIS HD1 9.004 . 8.68 2.62 9.0158e-01 16842 1 1 1 1 69 HIS HD2 0.746 A 7 0.43 6.3583e-48 16842 1 1 1 1 69 HIS HE1 0.912 A 7.95 0.48 1.1207e-48 16842 1 1 1 1 69 HIS N 118.048 . 119.69 4 6.8144e-01 16842 1 1 1 1 69 HIS ND1 166.312 . 195.02 18.51 1.2091e-01 16842 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16842 _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 16842 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16842 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16842 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16842 _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_