data_AVS_bmrb_pdb_report_274 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 274 _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 274 1 1 1 1 17 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 274 1 1 1 1 18 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 274 1 1 1 1 18 HIS . . . . . . "HA > HB3" 0.9952 274 1 1 1 1 19 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 274 1 1 1 1 29 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 274 1 1 1 1 30 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 274 1 1 1 1 49 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 274 1 1 1 1 68 LEU Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HD1" 0.9992 274 1 1 1 1 71 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 274 1 1 1 1 72 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 274 1 1 1 1 75 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 274 1 1 1 1 78 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 274 1 1 1 1 80 MET Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9958 274 1 1 1 1 80 MET . . . . . . "H > HB3" 0.9965 274 1 1 1 1 80 MET . . . . . . "HA > HB2" 0.9969 274 1 1 1 1 80 MET . . . . . . "HA > HB3" 0.9976 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 274 1 1 1 1 17 CYS H 9.69 . 8.42 0.66 5.4324e-02 274 1 1 1 1 17 CYS HA 6.08 . 4.73 0.57 1.7864e-02 274 1 1 1 1 17 CYS HB2 7.17 M 2.95 0.43 9.8050e-23 274 1 1 1 1 17 CYS HB3 7.17 M 2.98 0.45 1.2650e-20 274 1 1 1 1 18 HIS H 11 M 8.25 0.74 2.0223e-04 274 1 1 1 1 18 HIS HA 9.16 M 4.62 0.51 5.4869e-19 274 1 1 1 1 18 HIS HB2 9 M 3.12 0.43 1.4436e-42 274 1 1 1 1 18 HIS HB3 14.82 M 3.11 0.45 0.0000e+00 274 1 1 1 1 18 HIS HD1 12.85 . 10.14 3.5 4.3876e-01 274 1 1 1 1 18 HIS HD2 24.96 M 7.08 0.5 0.0000e+00 274 1 1 1 1 18 HIS HE1 -25.6 M 8.08 0.57 0.0000e+00 274 1 1 1 1 19 THR H 10.75 S 8.27 0.62 6.3342e-05 274 1 1 1 1 19 THR HA 6.32 S 4.48 0.5 2.3323e-04 274 1 1 1 1 19 THR HB 5.61 S 4.17 0.37 9.9466e-05 274 1 1 1 1 19 THR HG1 9.06 M 4.4 1.92 1.5221e-02 274 1 1 1 1 19 THR HG2 2.27 S 1.16 0.28 7.3616e-05 274 1 1 1 1 29 GLY H 6.97 . 8.34 0.74 6.4119e-02 274 1 1 1 1 29 GLY HA2 4.42 . 3.95 0.4 2.3999e-01 274 1 1 1 1 29 GLY HA3 .98 M 3.93 0.4 1.6435e-13 274 1 1 1 1 30 PRO HA 3.77 . 4.41 0.36 7.5440e-02 274 1 1 1 1 30 PRO HB2 .32 S 2.05 0.39 9.1689e-06 274 1 1 1 1 30 PRO HB3 1.41 . 2.05 0.39 1.0079e-01 274 1 1 1 1 30 PRO HG2 -.34 S 1.93 0.36 2.8716e-10 274 1 1 1 1 30 PRO HG3 -.34 S 1.92 0.37 1.0082e-09 274 1 1 1 1 30 PRO HD2 6.69 M 3.64 0.36 2.4076e-17 274 1 1 1 1 30 PRO HD3 2.42 . 3.63 0.4 2.4863e-03 274 1 1 1 1 49 THR H 9.65 . 8.27 0.62 2.6027e-02 274 1 1 1 1 49 THR HA 4.18 . 4.48 0.5 5.4851e-01 274 1 1 1 1 49 THR HB 4.7 . 4.17 0.37 1.5202e-01 274 1 1 1 1 49 THR HG1 8.39 M 4.4 1.92 3.7698e-02 274 1 1 1 1 49 THR HG2 1.56 . 1.16 0.28 1.5313e-01 274 1 1 1 1 68 LEU H 8.14 . 8.22 0.65 9.0205e-01 274 1 1 1 1 68 LEU HA 2.62 S 4.32 0.47 2.9801e-04 274 1 1 1 1 68 LEU HB2 .05 S 1.63 0.34 3.3670e-06 274 1 1 1 1 68 LEU HB3 1.02 . 1.57 0.36 1.2657e-01 274 1 1 1 1 68 LEU HG .67 . 1.54 0.33 8.3800e-03 274 1 1 1 1 68 LEU HD1 2.78 M 0.77 0.27 9.7353e-14 274 1 1 1 1 68 LEU HD2 .6 . 0.76 0.28 5.6771e-01 274 1 1 1 1 71 PRO HA 5.43 . 4.41 0.36 4.6065e-03 274 1 1 1 1 71 PRO HB2 5.1 M 2.05 0.39 5.2609e-15 274 1 1 1 1 71 PRO HB3 5.31 M 2.05 0.39 6.3266e-17 274 1 1 1 1 71 PRO HG2 2.11 . 1.93 0.36 6.1707e-01 274 1 1 1 1 71 PRO HG3 3.3 S 1.92 0.37 1.9169e-04 274 1 1 1 1 71 PRO HD2 3.69 . 3.64 0.36 8.8954e-01 274 1 1 1 1 71 PRO HD3 4.34 . 3.63 0.4 7.5898e-02 274 1 1 1 1 72 LYS H 9.52 . 8.22 0.64 4.2230e-02 274 1 1 1 1 72 LYS HA 5.32 . 4.28 0.45 2.0827e-02 274 1 1 1 1 72 LYS HB2 2.68 S 1.79 0.25 3.7085e-04 274 1 1 1 1 72 LYS HB3 2.83 S 1.78 0.26 5.3803e-05 274 1 1 1 1 72 LYS HG2 2.41 S 1.38 0.27 1.3629e-04 274 1 1 1 1 72 LYS HG3 3.64 M 1.37 0.29 4.9733e-15 274 1 1 1 1 75 ILE H 9.54 . 8.26 0.71 7.1417e-02 274 1 1 1 1 75 ILE HA 4.83 . 4.2 0.56 2.6059e-01 274 1 1 1 1 75 ILE HB 3.52 M 1.8 0.31 2.8832e-08 274 1 1 1 1 75 ILE HG2 1.37 . 0.8 0.29 4.9354e-02 274 1 1 1 1 78 THR H 9.1 . 8.27 0.62 1.8066e-01 274 1 1 1 1 78 THR HA 5.29 . 4.48 0.5 1.0523e-01 274 1 1 1 1 78 THR HB 5.98 M 4.17 0.37 9.9871e-07 274 1 1 1 1 78 THR HG1 9.65 M 4.4 1.92 6.2499e-03 274 1 1 1 1 78 THR HG2 3.58 S 1.16 0.28 5.4824e-18 274 1 1 1 1 80 MET H 9.29 . 8.26 0.6 8.6040e-02 274 1 1 1 1 80 MET HA 2.87 S 4.39 0.46 9.5198e-04 274 1 1 1 1 80 MET HB2 12.85 M 2.03 0.38 0.0000e+00 274 1 1 1 1 80 MET HB3 12.85 M 2.01 0.36 0.0000e+00 274 1 1 1 1 80 MET HG2 -28.7 M 2.44 0.36 0.0000e+00 274 1 1 1 1 80 MET HG3 -28.7 M 2.41 0.4 0.0000e+00 274 1 1 1 1 80 MET HE -24.86 M 1.86 0.47 0.0000e+00 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 274 _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 274 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 274 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 274 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 274 _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_