data_AVS_bmrb_pdb_report_11061 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11061 _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 62 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11061 1 1 1 1 83 TRP Anomalous Consistent Suspicious Anomalous Consistent Suspicious "HE1 > HA" 1.0000 11061 1 1 1 1 83 TRP . . . . . . "HE1 > HD1" 0.9930 11061 1 1 1 1 83 TRP . . . . . . "HE1 > HZ3" 0.9924 11061 1 1 1 1 116 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11061 1 1 1 1 164 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11061 1 1 1 1 167 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11061 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 11061 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 62 GLU C 178.557 . 176.93 2.11 4.4065e-01 11061 1 1 1 1 62 GLU CA 60.879 . 57.42 2.19 1.1423e-01 11061 1 1 1 1 62 GLU CB 27.772 . 30.07 1.84 2.1170e-01 11061 1 1 1 1 62 GLU CG 38.534 . 36.01 1.51 9.4618e-02 11061 1 1 1 1 62 GLU H 11.932 A 8.34 0.61 3.8966e-09 11061 1 1 1 1 62 GLU HA 3.214 . 4.26 0.43 1.4993e-02 11061 1 1 1 1 62 GLU HB2 3.143 S 2.04 0.22 5.3411e-07 11061 1 1 1 1 62 GLU HB3 2.057 . 2.04 0.23 9.4108e-01 11061 1 1 1 1 62 GLU HG2 2.481 . 2.31 0.21 4.1548e-01 11061 1 1 1 1 62 GLU HG3 1.879 . 2.31 0.21 4.0133e-02 11061 1 1 1 1 62 GLU N 117.961 . 120.68 3.68 4.5999e-01 11061 1 1 1 1 83 TRP C 174.099 . 176.1 1.89 2.8972e-01 11061 1 1 1 1 83 TRP CA 52.648 . 57.71 2.65 5.6109e-02 11061 1 1 1 1 83 TRP CB 34.126 . 30.16 2.19 7.0147e-02 11061 1 1 1 1 83 TRP CD1 121.009 . 126.16 1.76 3.4257e-03 11061 1 1 1 1 83 TRP CE3 120.283 . 120.38 1.5 9.4844e-01 11061 1 1 1 1 83 TRP CZ2 114.205 . 114.19 1.09 9.8902e-01 11061 1 1 1 1 83 TRP CZ3 121.170 . 121.57 1.76 8.2021e-01 11061 1 1 1 1 83 TRP CH2 124.166 . 123.75 1.34 7.5622e-01 11061 1 1 1 1 83 TRP H 9.403 . 8.35 0.84 2.1000e-01 11061 1 1 1 1 83 TRP HA 5.738 . 4.74 0.55 6.9594e-02 11061 1 1 1 1 83 TRP HB2 2.916 . 3.22 0.36 3.9842e-01 11061 1 1 1 1 83 TRP HB3 3.248 . 3.18 0.36 8.5018e-01 11061 1 1 1 1 83 TRP HD1 6.492 . 7.16 0.34 4.9448e-02 11061 1 1 1 1 83 TRP HE1 5.121 A 10.13 0.53 3.3579e-21 11061 1 1 1 1 83 TRP HE3 7.147 . 7.17 1.03 9.8218e-01 11061 1 1 1 1 83 TRP HZ2 6.460 . 7.14 0.89 4.4484e-01 11061 1 1 1 1 83 TRP HZ3 6.808 . 6.68 1.02 9.0014e-01 11061 1 1 1 1 83 TRP HH2 7.021 . 6.82 0.94 8.3068e-01 11061 1 1 1 1 83 TRP N 126.075 . 121.87 4.58 3.5856e-01 11061 1 1 1 1 83 TRP NE1 117.933 S 129.48 2.56 6.4661e-06 11061 1 1 1 1 116 LEU CA 53.514 . 55.65 2.21 3.3379e-01 11061 1 1 1 1 116 LEU CB 43.940 . 42.37 1.86 3.9862e-01 11061 1 1 1 1 116 LEU CG 26.869 . 26.77 1.25 9.3687e-01 11061 1 1 1 1 116 LEU CD1 25.479 . 24.73 1.71 6.6138e-01 11061 1 1 1 1 116 LEU CD2 23.993 . 24.1 1.78 9.5207e-01 11061 1 1 1 1 116 LEU H 5.107 A 8.22 0.65 1.6742e-06 11061 1 1 1 1 116 LEU HA 4.559 . 4.32 0.47 6.1110e-01 11061 1 1 1 1 116 LEU HB2 1.640 . 1.63 0.34 9.7654e-01 11061 1 1 1 1 116 LEU HB3 1.543 . 1.57 0.36 9.4021e-01 11061 1 1 1 1 116 LEU HG 1.511 . 1.54 0.33 9.2997e-01 11061 1 1 1 1 116 LEU HD11 0.834 . 0.77 0.27 8.1263e-01 11061 1 1 1 1 116 LEU HD12 0.834 . 0.77 0.27 8.1263e-01 11061 1 1 1 1 116 LEU HD13 0.834 . 0.77 0.27 8.1263e-01 11061 1 1 1 1 116 LEU HD21 0.817 . 0.76 0.28 8.3869e-01 11061 1 1 1 1 116 LEU HD22 0.817 . 0.76 0.28 8.3869e-01 11061 1 1 1 1 116 LEU HD23 0.817 . 0.76 0.28 8.3869e-01 11061 1 1 1 1 116 LEU N 118.809 . 121.98 4.07 4.3591e-01 11061 1 1 1 1 164 PHE CA 57.032 . 58.25 2.73 6.5549e-01 11061 1 1 1 1 164 PHE CB 39.383 . 39.95 2.04 7.8106e-01 11061 1 1 1 1 164 PHE CD1 131.170 . 131.38 1.38 8.7905e-01 11061 1 1 1 1 164 PHE CD2 131.170 . 131.33 1.48 9.1391e-01 11061 1 1 1 1 164 PHE CE1 130.952 . 130.48 1.29 7.1445e-01 11061 1 1 1 1 164 PHE CE2 130.952 . 130.6 0.97 7.1669e-01 11061 1 1 1 1 164 PHE CZ 129.178 . 129.11 1.68 9.6771e-01 11061 1 1 1 1 164 PHE H 8.610 . 8.42 0.74 7.9737e-01 11061 1 1 1 1 164 PHE HA 2.616 A 4.62 0.58 5.4994e-04 11061 1 1 1 1 164 PHE HB2 2.474 . 2.99 0.37 1.6314e-01 11061 1 1 1 1 164 PHE HB3 2.446 . 2.97 0.38 1.6791e-01 11061 1 1 1 1 164 PHE HD1 6.622 . 6.91 0.82 7.2542e-01 11061 1 1 1 1 164 PHE HD2 6.622 . 6.89 0.86 7.5532e-01 11061 1 1 1 1 164 PHE HE1 7.050 . 6.95 0.82 9.0294e-01 11061 1 1 1 1 164 PHE HE2 7.050 . 6.94 0.86 8.9822e-01 11061 1 1 1 1 164 PHE HZ 6.201 . 6.92 0.8 3.6879e-01 11061 1 1 1 1 164 PHE N 121.222 . 120.69 4.18 8.9872e-01 11061 1 1 1 1 167 TRP CA 60.228 . 57.71 2.65 3.4202e-01 11061 1 1 1 1 167 TRP CB 28.721 . 30.16 2.19 5.1113e-01 11061 1 1 1 1 167 TRP CD1 128.126 . 126.16 1.76 2.6397e-01 11061 1 1 1 1 167 TRP CE3 118.493 . 120.38 1.5 2.0839e-01 11061 1 1 1 1 167 TRP CZ2 117.469 . 114.19 1.09 2.6275e-03 11061 1 1 1 1 167 TRP CH2 124.857 . 123.75 1.34 4.0874e-01 11061 1 1 1 1 167 TRP H 5.599 A 8.35 0.84 1.0566e-03 11061 1 1 1 1 167 TRP HA 4.673 . 4.74 0.55 9.0304e-01 11061 1 1 1 1 167 TRP HB2 3.444 . 3.22 0.36 5.3380e-01 11061 1 1 1 1 167 TRP HB3 3.291 . 3.18 0.36 7.5783e-01 11061 1 1 1 1 167 TRP HD1 7.463 . 7.16 0.34 3.7283e-01 11061 1 1 1 1 167 TRP HE1 10.522 . 10.13 0.53 4.5953e-01 11061 1 1 1 1 167 TRP HE3 7.108 . 7.17 1.03 9.5200e-01 11061 1 1 1 1 167 TRP HZ2 6.498 . 7.14 0.89 4.7070e-01 11061 1 1 1 1 167 TRP HZ3 7.405 . 6.68 1.02 4.7722e-01 11061 1 1 1 1 167 TRP HH2 6.601 . 6.82 0.94 8.1578e-01 11061 1 1 1 1 167 TRP N 117.842 . 121.87 4.58 3.7914e-01 11061 1 1 1 1 167 TRP NE1 131.497 . 129.48 2.56 4.3076e-01 11061 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 62 GLU ILE 0.63 11061 1 1 1 1 62 GLU CYS 0.3 11061 1 1 1 1 62 GLU GLU 0.04 11061 1 1 1 1 83 TRP CYS 0.95 11061 1 1 1 1 83 TRP TRP 0.04 11061 1 1 1 1 116 LEU LEU 0.54 11061 1 1 1 1 116 LEU GLY 0.2 11061 1 1 1 1 116 LEU CYS 0.18 11061 1 1 1 1 116 LEU ARG 0.04 11061 1 1 1 1 116 LEU ALA 0.01 11061 1 1 1 1 164 PHE PHE 0.57 11061 1 1 1 1 164 PHE CYS 0.42 11061 1 1 1 1 167 TRP CYS 0.86 11061 1 1 1 1 167 TRP HIS 0.08 11061 1 1 1 1 167 TRP TRP 0.05 11061 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11061 _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.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 11061 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11061 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11061 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11061 _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_