data_AVS_bmrb_pdb_report_5366 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5366 _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 5366 1 1 1 1 39 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5366 1 1 1 1 40 LYS Anomalous Consistent Suspicious Anomalous Suspicious Consistent "HE3 > HB2" 0.9970 5366 1 1 1 1 40 LYS . . . . . . "HE3 > HB3" 0.9974 5366 1 1 1 1 40 LYS . . . . . . "HE3 > HD2" 0.9989 5366 1 1 1 1 62 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5366 1 1 1 1 108 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 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 5366 1 1 1 1 39 TYR C 174.574 . 175.39 1.89 6.6593e-01 5366 1 1 1 1 39 TYR CA 58.582 . 58.02 2.64 8.3142e-01 5366 1 1 1 1 39 TYR CB 40.210 . 39.16 2.23 6.3775e-01 5366 1 1 1 1 39 TYR CD1 132.770 . 132.54 1.35 8.6472e-01 5366 1 1 1 1 39 TYR CD2 132.770 . 132.26 1.99 7.9773e-01 5366 1 1 1 1 39 TYR CE1 117.840 . 117.81 2.09 9.8855e-01 5366 1 1 1 1 39 TYR CE2 117.840 . 117.91 2.6 9.7852e-01 5366 1 1 1 1 39 TYR H 8.831 . 8.37 0.75 5.3877e-01 5366 1 1 1 1 39 TYR HA 5.310 . 4.63 0.56 2.2464e-01 5366 1 1 1 1 39 TYR HB2 2.864 . 2.91 0.37 9.0106e-01 5366 1 1 1 1 39 TYR HB3 2.698 . 2.91 0.37 5.6666e-01 5366 1 1 1 1 39 TYR HD1 6.890 . 6.87 0.65 9.7545e-01 5366 1 1 1 1 39 TYR HD2 6.890 . 6.86 0.68 9.6481e-01 5366 1 1 1 1 39 TYR HE1 6.620 . 6.64 0.58 9.7249e-01 5366 1 1 1 1 39 TYR HE2 6.620 . 6.63 0.61 9.8692e-01 5366 1 1 1 1 39 TYR HH 5.310 M 9.25 1.34 3.2790e-03 5366 1 1 1 1 39 TYR N 120.435 . 120.79 4.69 9.3966e-01 5366 1 1 1 1 40 LYS C 174.825 . 176.46 2.05 4.2513e-01 5366 1 1 1 1 40 LYS CA 53.923 . 56.84 2.25 1.9482e-01 5366 1 1 1 1 40 LYS CB 39.215 S 32.83 1.88 6.8309e-04 5366 1 1 1 1 40 LYS CG 24.731 . 24.91 1.31 8.9131e-01 5366 1 1 1 1 40 LYS CD 30.000 . 28.78 1.39 3.8011e-01 5366 1 1 1 1 40 LYS CE 42.000 . 41.78 0.98 8.2238e-01 5366 1 1 1 1 40 LYS H 9.118 . 8.22 0.64 1.6058e-01 5366 1 1 1 1 40 LYS HA 4.935 . 4.28 0.45 1.4552e-01 5366 1 1 1 1 40 LYS HB2 1.460 . 1.79 0.25 1.8683e-01 5366 1 1 1 1 40 LYS HB3 1.830 . 1.78 0.26 8.4750e-01 5366 1 1 1 1 40 LYS HG2 1.060 . 1.38 0.27 2.3594e-01 5366 1 1 1 1 40 LYS HG3 0.720 . 1.37 0.29 2.5002e-02 5366 1 1 1 1 40 LYS HD2 1.330 . 1.61 0.25 2.6271e-01 5366 1 1 1 1 40 LYS HD3 0.690 S 1.61 0.25 2.3323e-04 5366 1 1 1 1 40 LYS HE2 1.970 S 2.93 0.2 1.5867e-06 5366 1 1 1 1 40 LYS HE3 1.100 M 2.93 0.2 5.6934e-20 5366 1 1 1 1 40 LYS N 122.295 . 121.16 4.11 7.8243e-01 5366 1 1 1 1 62 TYR C 173.160 . 175.39 1.89 2.3804e-01 5366 1 1 1 1 62 TYR CA 55.169 . 58.02 2.64 2.8018e-01 5366 1 1 1 1 62 TYR CB 39.993 . 39.16 2.23 7.0874e-01 5366 1 1 1 1 62 TYR CD1 132.219 . 132.54 1.35 8.1205e-01 5366 1 1 1 1 62 TYR CD2 132.219 . 132.26 1.99 9.8356e-01 5366 1 1 1 1 62 TYR CE1 118.190 . 117.81 2.09 8.5573e-01 5366 1 1 1 1 62 TYR CE2 118.190 . 117.91 2.6 9.1424e-01 5366 1 1 1 1 62 TYR H 5.626 M 8.37 0.75 2.5353e-04 5366 1 1 1 1 62 TYR HA 4.700 . 4.63 0.56 9.0052e-01 5366 1 1 1 1 62 TYR HB2 3.521 . 2.91 0.37 9.8667e-02 5366 1 1 1 1 62 TYR HB3 2.405 . 2.91 0.37 1.7230e-01 5366 1 1 1 1 62 TYR HD1 6.590 . 6.87 0.65 6.6664e-01 5366 1 1 1 1 62 TYR HD2 6.590 . 6.86 0.68 6.9132e-01 5366 1 1 1 1 62 TYR HE1 6.460 . 6.64 0.58 7.5630e-01 5366 1 1 1 1 62 TYR HE2 6.460 . 6.63 0.61 7.8048e-01 5366 1 1 1 1 62 TYR N 119.266 . 120.79 4.69 7.4522e-01 5366 1 1 1 1 108 TRP C 175.928 . 176.1 1.89 9.2749e-01 5366 1 1 1 1 108 TRP CA 57.782 . 57.71 2.65 9.7832e-01 5366 1 1 1 1 108 TRP CB 29.007 . 30.16 2.19 5.9855e-01 5366 1 1 1 1 108 TRP CD1 130.320 M 126.16 1.76 1.8097e-02 5366 1 1 1 1 108 TRP CE3 119.910 . 120.38 1.5 7.5403e-01 5366 1 1 1 1 108 TRP CZ2 115.020 . 114.19 1.09 4.4638e-01 5366 1 1 1 1 108 TRP CZ3 121.400 . 121.57 1.76 9.2305e-01 5366 1 1 1 1 108 TRP CH2 125.340 . 123.75 1.34 2.3540e-01 5366 1 1 1 1 108 TRP H 6.462 . 8.35 0.84 2.4600e-02 5366 1 1 1 1 108 TRP HA 3.923 . 4.74 0.55 1.3742e-01 5366 1 1 1 1 108 TRP HB2 3.553 . 3.22 0.36 3.5497e-01 5366 1 1 1 1 108 TRP HB3 3.150 . 3.18 0.36 9.3359e-01 5366 1 1 1 1 108 TRP HD1 7.780 . 7.16 0.34 6.8223e-02 5366 1 1 1 1 108 TRP HE1 10.170 . 10.13 0.53 9.3984e-01 5366 1 1 1 1 108 TRP HE3 7.410 . 7.17 1.03 8.1575e-01 5366 1 1 1 1 108 TRP HZ2 7.210 . 7.14 0.89 9.3731e-01 5366 1 1 1 1 108 TRP HZ3 6.660 . 6.68 1.02 9.8436e-01 5366 1 1 1 1 108 TRP HH2 6.990 . 6.82 0.94 8.5648e-01 5366 1 1 1 1 108 TRP N 115.689 . 121.87 4.58 1.7716e-01 5366 1 1 1 1 108 TRP NE1 130.018 . 129.48 2.56 8.3355e-01 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score 5366 1 1 1 1 39 TYR TYR 0.99 5366 1 1 1 1 40 LYS ARG 0.86 5366 1 1 1 1 40 LYS GLY 0.06 5366 1 1 1 1 40 LYS LYS 0.04 5366 1 1 1 1 40 LYS ALA 0.02 5366 1 1 1 1 40 LYS MET 0.01 5366 1 1 1 1 62 TYR TYR 0.99 5366 1 1 1 1 108 TRP TRP 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5366 _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 5366 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 5366 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5366 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5366 _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_