data_AVS_bmrb_pdb_report_25908 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25908 _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 17 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25908 1 1 1 1 38 ARG Anomalous Suspicious Consistent Consistent Anomalous Anomalous . . 25908 1 1 1 1 46 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD1 > HA" 1.0000 25908 1 1 1 1 49 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25908 1 1 1 1 68 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25908 1 1 1 1 71 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 25908 1 1 1 1 75 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25908 1 1 1 1 91 ARG Anomalous Suspicious Consistent Suspicious Anomalous Anomalous . . 25908 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 25908 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 17 CYS C 175.944 . 174.95 2.07 6.3109e-01 25908 1 1 1 1 17 CYS CA 57.994 . 58.3 3.33 9.2678e-01 25908 1 1 1 1 17 CYS CB 36.043 . 32.49 6.01 5.5440e-01 25908 1 1 1 1 17 CYS H 9.490 . 8.39 0.67 1.0063e-01 25908 1 1 1 1 17 CYS HA 5.913 . 4.66 0.55 2.2716e-02 25908 1 1 1 1 17 CYS HB2 6.792 A 2.96 0.44 3.0632e-18 25908 1 1 1 1 17 CYS HB3 1.908 . 2.89 0.46 3.2779e-02 25908 1 1 1 1 17 CYS N 113.526 . 120.17 4.64 1.5217e-01 25908 1 1 1 1 38 ARG C 174.822 . 176.41 2.03 4.3406e-01 25908 1 1 1 1 38 ARG CA 55.078 . 56.77 2.31 4.6388e-01 25908 1 1 1 1 38 ARG CB 33.471 . 30.7 1.83 1.2997e-01 25908 1 1 1 1 38 ARG CG 26.899 . 27.21 1.2 7.9551e-01 25908 1 1 1 1 38 ARG CD 44.928 . 43.16 0.88 4.4528e-02 25908 1 1 1 1 38 ARG CZ 184.485 A 159.97 2.95 9.5565e-17 25908 1 1 1 1 38 ARG H 8.122 . 8.24 0.61 8.4661e-01 25908 1 1 1 1 38 ARG HA 4.586 . 4.3 0.46 5.3411e-01 25908 1 1 1 1 38 ARG HB2 1.838 . 1.79 0.27 8.5890e-01 25908 1 1 1 1 38 ARG HB3 2.097 . 1.76 0.28 2.2876e-01 25908 1 1 1 1 38 ARG HG2 1.862 . 1.57 0.27 2.7948e-01 25908 1 1 1 1 38 ARG HG3 2.095 . 1.54 0.29 5.5647e-02 25908 1 1 1 1 38 ARG HD2 3.173 . 3.12 0.24 8.2522e-01 25908 1 1 1 1 38 ARG HD3 3.173 . 3.1 0.26 7.7889e-01 25908 1 1 1 1 38 ARG HE 7.461 . 7.4 0.63 9.2287e-01 25908 1 1 1 1 38 ARG HH11 6.729 . 6.91 0.46 6.9397e-01 25908 1 1 1 1 38 ARG N 123.532 . 120.8 3.68 4.5785e-01 25908 1 1 1 1 38 ARG NE 121.324 A 84.63 1.68 0.0000e+00 25908 1 1 1 1 46 TYR C 173.340 . 175.4 1.99 3.0059e-01 25908 1 1 1 1 46 TYR CA 57.090 . 58.13 2.51 6.7862e-01 25908 1 1 1 1 46 TYR CB 38.875 . 39.32 2.16 8.3678e-01 25908 1 1 1 1 46 TYR CD1 131.263 . 132.77 1.17 1.9773e-01 25908 1 1 1 1 46 TYR CD2 130.885 . 132.73 1.3 1.5583e-01 25908 1 1 1 1 46 TYR CE1 115.172 . 117.93 1.19 2.0469e-02 25908 1 1 1 1 46 TYR CE2 117.004 . 117.9 1.18 4.4766e-01 25908 1 1 1 1 46 TYR H 6.839 . 8.32 0.73 4.2482e-02 25908 1 1 1 1 46 TYR HA 3.596 . 4.63 0.56 6.4830e-02 25908 1 1 1 1 46 TYR HB2 0.581 S 2.91 0.37 3.0820e-10 25908 1 1 1 1 46 TYR HB3 1.615 . 2.84 0.39 1.6836e-03 25908 1 1 1 1 46 TYR HD1 3.567 A 6.93 0.3 3.6419e-29 25908 1 1 1 1 46 TYR HD2 5.556 S 6.93 0.3 4.6498e-06 25908 1 1 1 1 46 TYR HE1 4.841 S 6.7 0.23 6.3396e-16 25908 1 1 1 1 46 TYR HE2 4.478 A 6.71 0.23 2.8892e-22 25908 1 1 1 1 46 TYR N 119.385 . 120.52 4.2 7.8698e-01 25908 1 1 1 1 49 THR C 176.094 . 174.54 1.76 3.7726e-01 25908 1 1 1 1 49 THR CA 62.408 . 62.22 2.59 9.4214e-01 25908 1 1 1 1 49 THR CB 71.428 . 69.73 1.63 2.9754e-01 25908 1 1 1 1 49 THR CG2 22.213 . 21.55 1.11 5.5031e-01 25908 1 1 1 1 49 THR H 9.674 . 8.24 0.62 2.0728e-02 25908 1 1 1 1 49 THR HA 4.122 . 4.46 0.48 4.8133e-01 25908 1 1 1 1 49 THR HB 4.678 . 4.17 0.33 1.2371e-01 25908 1 1 1 1 49 THR HG1 9.569 A 4.92 1.58 3.2567e-03 25908 1 1 1 1 49 THR HG21 1.480 . 1.14 0.23 1.3934e-01 25908 1 1 1 1 49 THR HG22 1.480 . 1.14 0.23 1.3934e-01 25908 1 1 1 1 49 THR HG23 1.480 . 1.14 0.23 1.3934e-01 25908 1 1 1 1 49 THR N 112.964 . 115.42 4.75 6.0512e-01 25908 1 1 1 1 68 LEU C 176.652 . 176.99 1.98 8.6445e-01 25908 1 1 1 1 68 LEU CA 55.603 . 55.62 2.13 9.9363e-01 25908 1 1 1 1 68 LEU CB 41.252 . 42.31 1.88 5.7359e-01 25908 1 1 1 1 68 LEU CG 25.606 . 26.78 1.1 2.8585e-01 25908 1 1 1 1 68 LEU CD1 24.775 . 24.72 1.59 9.7241e-01 25908 1 1 1 1 68 LEU CD2 19.580 . 24.05 1.7 8.5533e-03 25908 1 1 1 1 68 LEU H 8.059 . 8.23 0.65 7.9249e-01 25908 1 1 1 1 68 LEU HA 2.600 S 4.32 0.47 2.5263e-04 25908 1 1 1 1 68 LEU HB2 -0.050 S 1.61 0.34 1.0483e-06 25908 1 1 1 1 68 LEU HB3 0.980 . 1.52 0.36 1.3361e-01 25908 1 1 1 1 68 LEU HG 0.635 . 1.51 0.33 8.0132e-03 25908 1 1 1 1 68 LEU HD11 -0.625 S 0.75 0.28 9.0745e-07 25908 1 1 1 1 68 LEU HD12 -0.625 S 0.75 0.28 9.0745e-07 25908 1 1 1 1 68 LEU HD13 -0.625 S 0.75 0.28 9.0745e-07 25908 1 1 1 1 68 LEU HD21 -2.739 A 0.73 0.29 5.6145e-33 25908 1 1 1 1 68 LEU HD22 -2.739 A 0.73 0.29 5.6145e-33 25908 1 1 1 1 68 LEU HD23 -2.739 A 0.73 0.29 5.6145e-33 25908 1 1 1 1 68 LEU N 110.943 . 121.86 3.9 5.1225e-03 25908 1 1 1 1 71 PRO C 178.680 . 176.75 1.51 2.0120e-01 25908 1 1 1 1 71 PRO CA 67.856 . 63.33 1.52 2.9048e-03 25908 1 1 1 1 71 PRO CB 33.838 . 31.85 1.18 9.2038e-02 25908 1 1 1 1 71 PRO CG 27.339 . 27.17 1.09 8.7679e-01 25908 1 1 1 1 71 PRO CD 50.050 . 50.32 0.99 7.8506e-01 25908 1 1 1 1 71 PRO HA 5.379 . 4.4 0.33 3.0105e-03 25908 1 1 1 1 71 PRO HB2 5.261 A 2.08 0.35 1.0035e-19 25908 1 1 1 1 71 PRO HB3 5.096 A 2 0.36 7.9716e-18 25908 1 1 1 1 71 PRO HG2 2.093 . 1.93 0.31 5.9902e-01 25908 1 1 1 1 71 PRO HG3 3.309 S 1.9 0.33 1.9574e-05 25908 1 1 1 1 71 PRO HD2 3.676 . 3.65 0.35 9.4078e-01 25908 1 1 1 1 71 PRO HD3 4.378 . 3.61 0.39 4.8927e-02 25908 1 1 1 1 75 ILE CA 59.688 . 61.61 2.68 4.7327e-01 25908 1 1 1 1 75 ILE CB 38.322 . 38.63 2.02 8.7881e-01 25908 1 1 1 1 75 ILE CG1 28.650 . 27.71 1.68 5.7580e-01 25908 1 1 1 1 75 ILE CG2 19.301 . 17.53 1.36 1.9285e-01 25908 1 1 1 1 75 ILE CD1 13.447 . 13.43 1.67 9.9188e-01 25908 1 1 1 1 75 ILE H 9.430 . 8.28 0.68 9.0803e-02 25908 1 1 1 1 75 ILE HA 4.785 . 4.18 0.56 2.7998e-01 25908 1 1 1 1 75 ILE HB 3.478 S 1.78 0.29 4.7652e-09 25908 1 1 1 1 75 ILE HG12 1.523 . 1.28 0.4 5.4352e-01 25908 1 1 1 1 75 ILE HG13 3.061 A 1.19 0.41 5.0328e-06 25908 1 1 1 1 75 ILE HG21 1.312 . 0.77 0.27 4.4706e-02 25908 1 1 1 1 75 ILE HG22 1.312 . 0.77 0.27 4.4706e-02 25908 1 1 1 1 75 ILE HG23 1.312 . 0.77 0.27 4.4706e-02 25908 1 1 1 1 75 ILE HD11 2.048 S 0.68 0.29 2.3906e-06 25908 1 1 1 1 75 ILE HD12 2.048 S 0.68 0.29 2.3906e-06 25908 1 1 1 1 75 ILE HD13 2.048 S 0.68 0.29 2.3906e-06 25908 1 1 1 1 75 ILE N 114.875 . 121.46 4.28 1.2391e-01 25908 1 1 1 1 91 ARG C 177.228 . 176.41 2.03 6.8698e-01 25908 1 1 1 1 91 ARG CA 61.104 . 56.77 2.31 6.0629e-02 25908 1 1 1 1 91 ARG CB 31.415 . 30.7 1.83 6.9601e-01 25908 1 1 1 1 91 ARG CG 30.174 . 27.21 1.2 1.3511e-02 25908 1 1 1 1 91 ARG CD 43.900 . 43.16 0.88 4.0040e-01 25908 1 1 1 1 91 ARG CZ 184.310 A 159.97 2.95 1.5728e-16 25908 1 1 1 1 91 ARG H 7.159 . 8.24 0.61 7.6373e-02 25908 1 1 1 1 91 ARG HA 3.144 . 4.3 0.46 1.1969e-02 25908 1 1 1 1 91 ARG HB2 1.382 . 1.79 0.27 1.3076e-01 25908 1 1 1 1 91 ARG HB3 1.881 . 1.76 0.28 6.6564e-01 25908 1 1 1 1 91 ARG HG2 0.650 S 1.57 0.27 6.5583e-04 25908 1 1 1 1 91 ARG HG3 1.350 . 1.54 0.29 5.1236e-01 25908 1 1 1 1 91 ARG HD2 2.890 . 3.12 0.24 3.3789e-01 25908 1 1 1 1 91 ARG HD3 3.003 . 3.1 0.26 7.0909e-01 25908 1 1 1 1 91 ARG HE 5.848 . 7.4 0.63 1.3759e-02 25908 1 1 1 1 91 ARG N 117.034 . 120.8 3.68 3.0613e-01 25908 1 1 1 1 91 ARG NE 119.790 A 84.63 1.68 0.0000e+00 25908 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 17 CYS GLU 0.3 25908 1 1 1 1 17 CYS CYS 0.26 25908 1 1 1 1 17 CYS TYR 0.1 25908 1 1 1 1 17 CYS MET 0.08 25908 1 1 1 1 17 CYS ILE 0.05 25908 1 1 1 1 17 CYS LYS 0.05 25908 1 1 1 1 17 CYS PHE 0.05 25908 1 1 1 1 17 CYS GLN 0.03 25908 1 1 1 1 17 CYS VAL 0.01 25908 1 1 1 1 38 ARG GLY 0.53 25908 1 1 1 1 38 ARG CYS 0.43 25908 1 1 1 1 38 ARG GLU 0.02 25908 1 1 1 1 46 TYR CYS 0.84 25908 1 1 1 1 46 TYR TYR 0.15 25908 1 1 1 1 49 THR THR 0.86 25908 1 1 1 1 49 THR CYS 0.13 25908 1 1 1 1 68 LEU ALA 0.46 25908 1 1 1 1 68 LEU CYS 0.39 25908 1 1 1 1 68 LEU LEU 0.14 25908 1 1 1 1 71 PRO CYS 0.7 25908 1 1 1 1 71 PRO PRO 0.29 25908 1 1 1 1 75 ILE ILE 0.5 25908 1 1 1 1 75 ILE CYS 0.49 25908 1 1 1 1 91 ARG CYS 0.71 25908 1 1 1 1 91 ARG GLY 0.28 25908 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25908 _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 25908 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25908 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25908 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25908 _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_