data_AVS_bmrb_pdb_report_1171 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 1171 _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 1171 1 1 1 1 18 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 1171 1 1 1 1 18 HIS . . . . . . "HA > HB3" 0.9952 1171 1 1 1 1 19 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1171 1 1 1 1 29 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1171 1 1 1 1 30 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1171 1 1 1 1 49 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1171 1 1 1 1 68 LEU Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HD1" 0.9992 1171 1 1 1 1 71 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1171 1 1 1 1 72 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1171 1 1 1 1 75 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1171 1 1 1 1 78 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 1171 1 1 1 1 80 MET Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9958 1171 1 1 1 1 80 MET . . . . . . "H > HB3" 0.9965 1171 1 1 1 1 80 MET . . . . . . "HA > HB2" 0.9969 1171 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 1171 1 1 1 1 18 HIS H 10.78 S 8.25 0.74 6.2870e-04 1171 1 1 1 1 18 HIS HA 8.88 S 4.62 0.51 6.6584e-17 1171 1 1 1 1 18 HIS HB2 8.66 S 3.12 0.43 5.5589e-38 1171 1 1 1 1 18 HIS HB3 14.6 M 3.11 0.45 0.0000e+00 1171 1 1 1 1 18 HIS HD2 -25.42 M 7.08 0.5 0.0000e+00 1171 1 1 1 1 18 HIS HE1 24.24 M 8.08 0.57 0.0000e+00 1171 1 1 1 1 19 THR H 10.54 S 8.27 0.62 2.5095e-04 1171 1 1 1 1 19 THR HA 6.2 S 4.48 0.5 5.8171e-04 1171 1 1 1 1 19 THR HB 5.52 S 4.17 0.37 2.6362e-04 1171 1 1 1 1 19 THR HG1 8.63 M 4.4 1.92 2.7586e-02 1171 1 1 1 1 19 THR HG2 2.19 S 1.16 0.28 2.3454e-04 1171 1 1 1 1 29 GLY H 6.97 . 8.34 0.74 6.4119e-02 1171 1 1 1 1 29 GLY HA2 4.35 . 3.95 0.4 3.1731e-01 1171 1 1 1 1 29 GLY HA3 .87 M 3.93 0.4 2.0098e-14 1171 1 1 1 1 30 PRO HA 3.74 . 4.41 0.36 6.2729e-02 1171 1 1 1 1 30 PRO HB2 .28 S 2.05 0.39 5.6666e-06 1171 1 1 1 1 30 PRO HB3 1.37 . 2.05 0.39 8.1231e-02 1171 1 1 1 1 30 PRO HG2 .9 . 1.93 0.36 4.2216e-03 1171 1 1 1 1 30 PRO HG3 .36 S 1.92 0.37 2.4844e-05 1171 1 1 1 1 30 PRO HD2 6.47 M 3.64 0.36 3.8074e-15 1171 1 1 1 1 30 PRO HD3 2.09 S 3.63 0.4 1.1812e-04 1171 1 1 1 1 49 THR H 9.63 . 8.27 0.62 2.8268e-02 1171 1 1 1 1 49 THR HA 4.12 . 4.48 0.5 4.7153e-01 1171 1 1 1 1 49 THR HB 4.68 . 4.17 0.37 1.6809e-01 1171 1 1 1 1 49 THR HG1 8.33 M 4.4 1.92 4.0670e-02 1171 1 1 1 1 49 THR HG2 1.53 . 1.16 0.28 1.8636e-01 1171 1 1 1 1 68 LEU H 8.08 . 8.22 0.65 8.2947e-01 1171 1 1 1 1 68 LEU HA 2.65 S 4.32 0.47 3.8059e-04 1171 1 1 1 1 68 LEU HB2 .03 S 1.63 0.34 2.5277e-06 1171 1 1 1 1 68 LEU HB3 1.02 . 1.57 0.36 1.2657e-01 1171 1 1 1 1 68 LEU HG .69 . 1.54 0.33 1.0002e-02 1171 1 1 1 1 68 LEU HD1 2.66 M 0.77 0.27 2.5596e-12 1171 1 1 1 1 68 LEU HD2 .58 . 0.76 0.28 5.2032e-01 1171 1 1 1 1 71 PRO HA 5.34 . 4.41 0.36 9.7851e-03 1171 1 1 1 1 71 PRO HB2 4.88 M 2.05 0.39 3.9750e-13 1171 1 1 1 1 71 PRO HB3 5.08 M 2.05 0.39 7.8964e-15 1171 1 1 1 1 71 PRO HG2 2.07 . 1.93 0.36 6.9736e-01 1171 1 1 1 1 71 PRO HG3 3.2 S 1.92 0.37 5.4126e-04 1171 1 1 1 1 71 PRO HD2 3.65 . 3.64 0.36 9.7784e-01 1171 1 1 1 1 71 PRO HD3 4.28 . 3.63 0.4 1.0416e-01 1171 1 1 1 1 72 LYS H 9.33 . 8.22 0.64 8.2852e-02 1171 1 1 1 1 72 LYS HA 5.2 . 4.28 0.45 4.0910e-02 1171 1 1 1 1 72 LYS HB2 2.77 S 1.79 0.25 8.8549e-05 1171 1 1 1 1 72 LYS HB3 2.59 . 1.78 0.26 1.8371e-03 1171 1 1 1 1 72 LYS HG2 2.33 S 1.38 0.27 4.3396e-04 1171 1 1 1 1 72 LYS HG3 3.54 M 1.37 0.29 7.2778e-14 1171 1 1 1 1 75 ILE H 9.4 . 8.26 0.71 1.0835e-01 1171 1 1 1 1 75 ILE HA 4.82 . 4.2 0.56 2.6823e-01 1171 1 1 1 1 75 ILE HB 3.45 M 1.8 0.31 1.0231e-07 1171 1 1 1 1 75 ILE HG2 1.31 . 0.8 0.29 7.8642e-02 1171 1 1 1 1 75 ILE HG12 3.04 M 1.3 0.4 1.3614e-05 1171 1 1 1 1 75 ILE HG13 1.53 . 1.24 0.4 4.6845e-01 1171 1 1 1 1 75 ILE HD1 2.04 M 0.7 0.3 7.9448e-06 1171 1 1 1 1 78 THR H 9 . 8.27 0.62 2.3903e-01 1171 1 1 1 1 78 THR HA 5.21 . 4.48 0.5 1.4429e-01 1171 1 1 1 1 78 THR HB 5.9 S 4.17 0.37 2.9299e-06 1171 1 1 1 1 78 THR HG1 9.51 M 4.4 1.92 7.7803e-03 1171 1 1 1 1 78 THR HG2 3.43 S 1.16 0.28 5.1824e-16 1171 1 1 1 1 80 MET H 9.17 . 8.26 0.6 1.2935e-01 1171 1 1 1 1 80 MET HA 2.78 M 4.39 0.46 4.6526e-04 1171 1 1 1 1 80 MET HB2 12.28 M 2.03 0.38 0.0000e+00 1171 1 1 1 1 80 MET HB3 12.28 M 2.01 0.36 0.0000e+00 1171 1 1 1 1 80 MET HG2 -28.65 M 2.44 0.36 0.0000e+00 1171 1 1 1 1 80 MET HG3 -28.65 M 2.41 0.4 0.0000e+00 1171 1 1 1 1 80 MET HE -24.61 M 1.86 0.47 0.0000e+00 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 1171 _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 1171 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 1171 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 1171 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 1171 _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_