data_AVS_bmrb_pdb_report_19945 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 19945 _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 1 106 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 19945 1 1 1 1 112 ARG Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 19945 1 1 1 1 142 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19945 1 1 1 1 148 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 19945 1 1 1 1 156 ARG Anomalous Suspicious Consistent Consistent Anomalous Anomalous . . 19945 1 1 1 1 160 TRP Anomalous Consistent Consistent Consistent Consistent Anomalous . . 19945 1 1 1 2 1 FMN UNSUPPORTED . . . . . . . 19945 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 1 106 ARG C 176.614 . 176.41 2.03 9.1995e-01 19945 1 1 1 1 106 ARG CA 60.267 . 56.77 2.31 1.3006e-01 19945 1 1 1 1 106 ARG CB 27.316 . 30.7 1.83 6.4432e-02 19945 1 1 1 1 106 ARG CG 24.659 . 27.21 1.2 3.3517e-02 19945 1 1 1 1 106 ARG CD 42.724 . 43.16 0.88 6.2028e-01 19945 1 1 1 1 106 ARG H 7.307 . 8.24 0.61 1.2614e-01 19945 1 1 1 1 106 ARG HA 3.580 . 4.3 0.46 1.1753e-01 19945 1 1 1 1 106 ARG HB2 1.711 . 1.79 0.27 7.6983e-01 19945 1 1 1 1 106 ARG HB3 2.221 . 1.76 0.28 9.9676e-02 19945 1 1 1 1 106 ARG HG2 1.406 . 1.57 0.27 5.4358e-01 19945 1 1 1 1 106 ARG HG3 1.773 . 1.54 0.29 4.2172e-01 19945 1 1 1 1 106 ARG HD2 3.140 . 3.12 0.24 9.3359e-01 19945 1 1 1 1 106 ARG HD3 3.229 . 3.1 0.26 6.1979e-01 19945 1 1 1 1 106 ARG HE 7.270 . 7.4 0.63 8.3652e-01 19945 1 1 1 1 106 ARG N 126.041 . 120.8 3.68 1.5439e-01 19945 1 1 1 1 106 ARG NE 113.869 A 84.63 1.68 7.6714e-68 19945 1 1 1 1 112 ARG C 175.792 . 176.41 2.03 7.6080e-01 19945 1 1 1 1 112 ARG CA 55.741 . 56.77 2.31 6.5599e-01 19945 1 1 1 1 112 ARG CB 30.504 . 30.7 1.83 9.1471e-01 19945 1 1 1 1 112 ARG CG 27.750 . 27.21 1.2 6.5271e-01 19945 1 1 1 1 112 ARG CD 42.458 . 43.16 0.88 4.2503e-01 19945 1 1 1 1 112 ARG H 6.542 . 8.24 0.61 5.3758e-03 19945 1 1 1 1 112 ARG HA 4.568 . 4.3 0.46 5.6016e-01 19945 1 1 1 1 112 ARG HB2 1.825 . 1.79 0.27 8.9686e-01 19945 1 1 1 1 112 ARG HB3 2.860 S 1.76 0.28 8.5452e-05 19945 1 1 1 1 112 ARG HG2 2.030 . 1.57 0.27 8.8436e-02 19945 1 1 1 1 112 ARG HG3 1.838 . 1.54 0.29 3.0414e-01 19945 1 1 1 1 112 ARG HD2 3.491 . 3.12 0.24 1.2214e-01 19945 1 1 1 1 112 ARG HD3 3.407 . 3.1 0.26 2.3769e-01 19945 1 1 1 1 112 ARG HE 7.595 . 7.4 0.63 7.5692e-01 19945 1 1 1 1 112 ARG N 114.612 . 120.8 3.68 9.2662e-02 19945 1 1 1 1 112 ARG NE 115.769 A 84.63 1.68 1.0755e-76 19945 1 1 1 1 142 LEU C 173.725 . 176.99 1.98 9.9150e-02 19945 1 1 1 1 142 LEU CA 55.704 . 55.62 2.13 9.6854e-01 19945 1 1 1 1 142 LEU CB 38.739 . 42.31 1.88 5.7503e-02 19945 1 1 1 1 142 LEU CG 24.925 . 26.78 1.1 9.1726e-02 19945 1 1 1 1 142 LEU CD1 20.144 . 24.72 1.59 4.0022e-03 19945 1 1 1 1 142 LEU CD2 24.925 . 24.05 1.7 6.0676e-01 19945 1 1 1 1 142 LEU H 7.423 . 8.23 0.65 2.1441e-01 19945 1 1 1 1 142 LEU HA 3.047 . 4.32 0.47 6.7586e-03 19945 1 1 1 1 142 LEU HB2 0.078 S 1.61 0.34 6.6098e-06 19945 1 1 1 1 142 LEU HB3 -1.701 A 1.52 0.36 3.6454e-19 19945 1 1 1 1 142 LEU HG -0.077 S 1.51 0.33 1.5162e-06 19945 1 1 1 1 142 LEU HD11 -0.684 S 0.75 0.28 3.0323e-07 19945 1 1 1 1 142 LEU HD12 -0.684 S 0.75 0.28 3.0323e-07 19945 1 1 1 1 142 LEU HD13 -0.684 S 0.75 0.28 3.0323e-07 19945 1 1 1 1 142 LEU HD21 0.500 . 0.73 0.29 4.2772e-01 19945 1 1 1 1 142 LEU HD22 0.500 . 0.73 0.29 4.2772e-01 19945 1 1 1 1 142 LEU HD23 0.500 . 0.73 0.29 4.2772e-01 19945 1 1 1 1 142 LEU N 118.516 . 121.86 3.9 3.9120e-01 19945 1 1 1 1 148 ARG C 177.704 . 176.41 2.03 5.2384e-01 19945 1 1 1 1 148 ARG CA 52.960 . 56.77 2.31 9.9076e-02 19945 1 1 1 1 148 ARG CB 30.814 . 30.7 1.83 9.5033e-01 19945 1 1 1 1 148 ARG CG 26.787 . 27.21 1.2 7.2446e-01 19945 1 1 1 1 148 ARG CD 40.862 . 43.16 0.88 9.0182e-03 19945 1 1 1 1 148 ARG H 9.762 . 8.24 0.61 1.2593e-02 19945 1 1 1 1 148 ARG HA 4.698 . 4.3 0.46 3.8692e-01 19945 1 1 1 1 148 ARG HB2 2.129 . 1.79 0.27 2.0928e-01 19945 1 1 1 1 148 ARG HB3 1.960 . 1.76 0.28 4.7505e-01 19945 1 1 1 1 148 ARG HD2 3.084 . 3.12 0.24 8.8076e-01 19945 1 1 1 1 148 ARG HD3 2.875 . 3.1 0.26 3.8683e-01 19945 1 1 1 1 148 ARG HE 8.174 . 7.4 0.63 2.1923e-01 19945 1 1 1 1 148 ARG N 115.655 . 120.8 3.68 1.6208e-01 19945 1 1 1 1 148 ARG NE 114.330 A 84.63 1.68 6.1331e-70 19945 1 1 1 1 156 ARG C 177.252 . 176.41 2.03 6.7830e-01 19945 1 1 1 1 156 ARG CA 60.469 . 56.77 2.31 1.0931e-01 19945 1 1 1 1 156 ARG CB 31.023 . 30.7 1.83 8.5990e-01 19945 1 1 1 1 156 ARG CG 29.191 . 27.21 1.2 9.8773e-02 19945 1 1 1 1 156 ARG CD 43.629 . 43.16 0.88 5.9406e-01 19945 1 1 1 1 156 ARG CZ 179.193 A 159.97 2.95 7.2077e-11 19945 1 1 1 1 156 ARG H 8.129 . 8.24 0.61 8.5561e-01 19945 1 1 1 1 156 ARG HA 4.218 . 4.3 0.46 8.5852e-01 19945 1 1 1 1 156 ARG HB2 1.686 . 1.79 0.27 7.0010e-01 19945 1 1 1 1 156 ARG HB3 1.966 . 1.76 0.28 4.6190e-01 19945 1 1 1 1 156 ARG HG2 2.171 . 1.57 0.27 2.6019e-02 19945 1 1 1 1 156 ARG HG3 2.364 . 1.54 0.29 4.4919e-03 19945 1 1 1 1 156 ARG HD2 2.920 . 3.12 0.24 4.0466e-01 19945 1 1 1 1 156 ARG HD3 3.165 . 3.1 0.26 8.0259e-01 19945 1 1 1 1 156 ARG HE 7.581 . 7.4 0.63 7.7388e-01 19945 1 1 1 1 156 ARG N 120.739 . 120.8 3.68 9.8677e-01 19945 1 1 1 1 156 ARG NE 114.980 A 84.63 1.68 5.9605e-73 19945 1 1 1 1 160 TRP C 178.006 . 176.12 2.01 3.4809e-01 19945 1 1 1 1 160 TRP CA 62.814 . 57.66 2.58 4.5752e-02 19945 1 1 1 1 160 TRP CB 28.792 . 30.01 2.01 5.4453e-01 19945 1 1 1 1 160 TRP CD1 126.600 . 126.51 1.83 9.6078e-01 19945 1 1 1 1 160 TRP CE3 119.060 . 120.43 1.79 4.4406e-01 19945 1 1 1 1 160 TRP CZ2 116.800 . 114.26 1.12 2.3338e-02 19945 1 1 1 1 160 TRP CZ3 120.600 . 121.35 1.53 6.2399e-01 19945 1 1 1 1 160 TRP CH2 123.300 . 123.86 1.42 6.9331e-01 19945 1 1 1 1 160 TRP H 9.076 . 8.29 0.79 3.1977e-01 19945 1 1 1 1 160 TRP HA 4.370 . 4.68 0.53 5.5861e-01 19945 1 1 1 1 160 TRP HB2 2.401 . 3.19 0.35 2.4178e-02 19945 1 1 1 1 160 TRP HB3 2.892 . 3.12 0.36 5.2652e-01 19945 1 1 1 1 160 TRP HD1 7.410 . 7.14 0.36 4.5325e-01 19945 1 1 1 1 160 TRP HE1 11.260 . 10.08 0.66 7.3796e-02 19945 1 1 1 1 160 TRP HE3 6.990 . 7.31 0.41 4.3510e-01 19945 1 1 1 1 160 TRP HZ2 7.940 . 7.28 0.33 4.5500e-02 19945 1 1 1 1 160 TRP HZ3 6.476 . 6.86 0.4 3.3706e-01 19945 1 1 1 1 160 TRP HH2 6.698 . 6.98 0.39 4.6963e-01 19945 1 1 1 1 160 TRP N 125.100 . 121.68 4.18 4.1325e-01 19945 1 1 1 1 160 TRP NE1 103.522 A 129.32 2.11 2.2429e-34 19945 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 1 106 ARG CYS 0.49 19945 1 1 1 1 106 ARG LEU 0.24 19945 1 1 1 1 106 ARG LYS 0.19 19945 1 1 1 1 106 ARG GLY 0.04 19945 1 1 1 1 106 ARG ARG 0.02 19945 1 1 1 1 112 ARG ARG 0.43 19945 1 1 1 1 112 ARG CYS 0.33 19945 1 1 1 1 112 ARG LYS 0.21 19945 1 1 1 1 112 ARG GLY 0.01 19945 1 1 1 1 142 LEU CYS 0.53 19945 1 1 1 1 142 LEU ALA 0.44 19945 1 1 1 1 142 LEU LEU 0.01 19945 1 1 1 1 148 ARG CYS 0.7 19945 1 1 1 1 148 ARG LYS 0.16 19945 1 1 1 1 148 ARG ARG 0.12 19945 1 1 1 1 156 ARG CYS 0.75 19945 1 1 1 1 156 ARG GLY 0.19 19945 1 1 1 1 156 ARG GLN 0.04 19945 1 1 1 1 156 ARG ASP 0.01 19945 1 1 1 1 160 TRP CYS 0.71 19945 1 1 1 1 160 TRP TRP 0.28 19945 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 19945 _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 19945 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 19945 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 19945 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 19945 _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_