data_AVS_bmrb_pdb_report_5239 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5239 _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 5239 1 1 1 1 4 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 11 MET Anomalous Indeterminable Consistent Consistent Indeterminable Anomalous . . 5239 1 1 1 1 16 GLN Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 20 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 25 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 26 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 32 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 36 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 5239 1 1 1 1 46 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 59 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 60 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 76 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 77 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Suspicious . . 5239 1 1 1 1 82 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 97 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 103 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 105 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5239 1 1 1 1 107 GLU Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 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 5239 1 1 1 1 4 ALA H 12.25 M 8.2 0.6 1.4785e-11 5239 1 1 1 1 4 ALA HA 6.3 M 4.26 0.42 1.1909e-06 5239 1 1 1 1 4 ALA HB -0.3 S 1.38 0.25 1.8172e-11 5239 1 1 1 1 4 ALA N 128.5 . 123.23 3.7 1.5435e-01 5239 1 1 1 1 11 MET H 9.83 . 8.26 0.6 8.8793e-03 5239 1 1 1 1 11 MET HA 4.82 . 4.39 0.46 3.4990e-01 5239 1 1 1 1 11 MET HB2 2.68 . 2.03 0.38 8.7169e-02 5239 1 1 1 1 11 MET HB3 2.49 . 2.01 0.36 1.8242e-01 5239 1 1 1 1 11 MET N 133.1 M 120.1 3.88 8.0661e-04 5239 1 1 1 1 16 GLN H 9.64 . 8.22 0.62 2.2003e-02 5239 1 1 1 1 16 GLN HA 5.57 . 4.28 0.44 3.3698e-03 5239 1 1 1 1 16 GLN HB2 5.18 M 2.05 0.28 5.1919e-29 5239 1 1 1 1 16 GLN HE21 5.65 S 7.17 0.46 9.5198e-04 5239 1 1 1 1 16 GLN HE22 7.68 . 7.07 0.49 2.1317e-01 5239 1 1 1 1 16 GLN N 110.8 . 119.92 4.01 2.2947e-02 5239 1 1 1 1 16 GLN NE2 110.1 . 111.81 2.2 4.3700e-01 5239 1 1 1 1 20 PHE H 9.33 . 8.42 0.74 2.1880e-01 5239 1 1 1 1 20 PHE HA 6.6 M 4.62 0.58 6.4065e-04 5239 1 1 1 1 20 PHE HB2 2.43 . 2.99 0.37 1.3015e-01 5239 1 1 1 1 20 PHE HB3 2.89 . 2.97 0.38 8.3326e-01 5239 1 1 1 1 20 PHE N 126.4 . 120.69 4.18 1.7193e-01 5239 1 1 1 1 25 HIS H 11.48 M 8.25 0.74 1.2720e-05 5239 1 1 1 1 25 HIS HA 8.9 S 4.62 0.51 4.7730e-17 5239 1 1 1 1 25 HIS N 122.4 . 119.44 4.52 5.1255e-01 5239 1 1 1 1 26 LYS H 11.71 M 8.22 0.64 4.9492e-08 5239 1 1 1 1 26 LYS HA 8.6 M 4.28 0.45 7.9944e-22 5239 1 1 1 1 26 LYS N 130.6 . 121.16 4.11 2.1628e-02 5239 1 1 1 1 32 ASP H 7.28 . 8.33 0.57 6.5460e-02 5239 1 1 1 1 32 ASP HA 3.53 S 4.61 0.31 4.9422e-04 5239 1 1 1 1 32 ASP HB2 2.05 . 2.74 0.29 1.7345e-02 5239 1 1 1 1 32 ASP HB3 -1.46 M 2.7 0.29 1.1479e-46 5239 1 1 1 1 32 ASP N 119.4 . 120.73 4.2 7.5150e-01 5239 1 1 1 1 36 PRO HA 6.3 M 4.41 0.36 1.5210e-07 5239 1 1 1 1 36 PRO HB2 3.35 S 2.05 0.39 8.5812e-04 5239 1 1 1 1 36 PRO HB3 3.11 . 2.05 0.39 6.5688e-03 5239 1 1 1 1 36 PRO HG2 1.04 . 1.93 0.36 1.3428e-02 5239 1 1 1 1 36 PRO HD2 3.7 . 3.64 0.36 8.6763e-01 5239 1 1 1 1 46 CYS H 7.9 . 8.42 0.66 4.3077e-01 5239 1 1 1 1 46 CYS HA 4.13 . 4.73 0.57 2.9251e-01 5239 1 1 1 1 46 CYS HB2 -0.75 M 2.95 0.43 7.6549e-18 5239 1 1 1 1 46 CYS HB3 -1.22 M 2.98 0.45 1.0259e-20 5239 1 1 1 1 46 CYS N 122.1 . 119.95 4.79 6.5354e-01 5239 1 1 1 1 59 ASP H 9.37 . 8.33 0.57 6.8067e-02 5239 1 1 1 1 59 ASP HA 8.6 M 4.61 0.31 6.5575e-38 5239 1 1 1 1 59 ASP HB2 5.35 S 2.74 0.29 2.2572e-19 5239 1 1 1 1 59 ASP N 118.6 . 120.73 4.2 6.1205e-01 5239 1 1 1 1 60 LYS H 8.25 . 8.22 0.64 9.6261e-01 5239 1 1 1 1 60 LYS HA 3.2 . 4.28 0.45 1.6395e-02 5239 1 1 1 1 60 LYS HB2 2.62 S 1.79 0.25 9.0017e-04 5239 1 1 1 1 60 LYS HB3 2.02 . 1.78 0.26 3.5597e-01 5239 1 1 1 1 60 LYS HG2 0.74 . 1.38 0.27 1.7770e-02 5239 1 1 1 1 60 LYS HD2 0.21 M 1.61 0.25 2.1435e-08 5239 1 1 1 1 60 LYS HE2 2.95 . 2.93 0.2 9.2034e-01 5239 1 1 1 1 60 LYS N 124.2 . 121.16 4.11 4.5951e-01 5239 1 1 1 1 76 PHE H 9.72 . 8.42 0.74 7.8959e-02 5239 1 1 1 1 76 PHE HA 5.46 . 4.62 0.58 1.4754e-01 5239 1 1 1 1 76 PHE HB2 4.97 M 2.99 0.37 8.7300e-08 5239 1 1 1 1 76 PHE HB3 4.42 M 2.97 0.38 1.3575e-04 5239 1 1 1 1 76 PHE HD1 6.35 . 6.91 0.82 4.9465e-01 5239 1 1 1 1 76 PHE HE1 8.25 . 6.95 0.82 1.1288e-01 5239 1 1 1 1 76 PHE HZ 6.76 . 6.92 0.8 8.4148e-01 5239 1 1 1 1 76 PHE N 116.3 . 120.69 4.18 2.9361e-01 5239 1 1 1 1 77 LYS H 10.23 . 8.22 0.64 1.6859e-03 5239 1 1 1 1 77 LYS HA 6.47 S 4.28 0.45 1.1350e-06 5239 1 1 1 1 77 LYS HB2 4.16 M 1.79 0.25 2.5428e-21 5239 1 1 1 1 77 LYS N 135.3 S 121.16 4.11 5.8088e-04 5239 1 1 1 1 82 CYS H 9.6 . 8.42 0.66 7.3796e-02 5239 1 1 1 1 82 CYS HA 6.8 M 4.73 0.57 2.8169e-04 5239 1 1 1 1 82 CYS N 116.7 . 119.95 4.79 4.9746e-01 5239 1 1 1 1 97 LEU H 8.86 . 8.22 0.65 3.2481e-01 5239 1 1 1 1 97 LEU HA 5.0 . 4.32 0.47 1.4795e-01 5239 1 1 1 1 97 LEU HB2 3.52 M 1.63 0.34 2.7160e-08 5239 1 1 1 1 97 LEU HB3 2.76 S 1.57 0.36 9.4788e-04 5239 1 1 1 1 97 LEU HG 1.2 . 1.54 0.33 3.0287e-01 5239 1 1 1 1 97 LEU N 113.8 . 121.98 4.07 4.4449e-02 5239 1 1 1 1 103 SER H 10.25 . 8.29 0.62 1.5707e-03 5239 1 1 1 1 103 SER HA 7.37 M 4.51 0.43 2.9079e-11 5239 1 1 1 1 103 SER HB2 5.03 M 3.88 0.29 7.3237e-05 5239 1 1 1 1 103 SER HB3 2.4 S 3.87 0.31 2.1169e-06 5239 1 1 1 1 103 SER N 121.2 . 116.3 3.95 2.1479e-01 5239 1 1 1 1 105 CYS H 11.88 M 8.42 0.66 1.5848e-07 5239 1 1 1 1 105 CYS HA 5.5 . 4.73 0.57 1.7673e-01 5239 1 1 1 1 105 CYS N 124.3 . 119.95 4.79 3.6380e-01 5239 1 1 1 1 107 GLU H 8.98 . 8.34 0.61 2.9410e-01 5239 1 1 1 1 107 GLU HA 6.11 S 4.26 0.43 1.6901e-05 5239 1 1 1 1 107 GLU HB2 4.46 M 2.04 0.22 3.8213e-28 5239 1 1 1 1 107 GLU HG2 1.95 . 2.31 0.21 8.6476e-02 5239 1 1 1 1 107 GLU HG3 2.84 . 2.31 0.21 1.1609e-02 5239 1 1 1 1 107 GLU N 131.5 . 120.68 3.68 3.2798e-03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5239 _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 5239 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 5239 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5239 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5239 _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_