data_AVS_bmrb_pdb_report_5220 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5220 _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 5220 1 1 1 1 7 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5220 1 1 1 1 52 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 5220 1 1 1 1 52 LYS . . . . . . "HE3 > HB2" 0.9970 5220 1 1 1 1 52 LYS . . . . . . "HE3 > HB3" 0.9974 5220 1 1 1 1 52 LYS . . . . . . "HE3 > HG2" 0.9993 5220 1 1 1 1 52 LYS . . . . . . "HE3 > HD2" 0.9989 5220 1 1 1 1 52 LYS . . . . . . "HE3 > HD3" 0.9989 5220 1 1 1 1 80 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5220 1 1 1 1 82 SER Anomalous Consistent Consistent Anomalous Consistent 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 5220 1 1 1 1 7 LEU CA 54.851 . 55.65 2.21 7.1770e-01 5220 1 1 1 1 7 LEU CB 43.0856 . 42.37 1.86 7.0044e-01 5220 1 1 1 1 7 LEU CG 26.431 . 26.77 1.25 7.8624e-01 5220 1 1 1 1 7 LEU CD1 22.4494 . 24.73 1.71 1.8231e-01 5220 1 1 1 1 7 LEU CD2 24.47 . 24.1 1.78 8.3533e-01 5220 1 1 1 1 7 LEU H 3.985 M 8.22 0.65 7.2504e-11 5220 1 1 1 1 7 LEU HA 3.8621 . 4.32 0.47 3.2993e-01 5220 1 1 1 1 7 LEU HB2 1.0636 . 1.63 0.34 9.5737e-02 5220 1 1 1 1 7 LEU HB3 0.8988 . 1.57 0.36 6.2260e-02 5220 1 1 1 1 7 LEU HG 0.87 . 1.54 0.33 4.2326e-02 5220 1 1 1 1 7 LEU HD1 0.5299 . 0.77 0.27 3.7386e-01 5220 1 1 1 1 7 LEU HD2 -0.0656 . 0.76 0.28 3.1925e-03 5220 1 1 1 1 7 LEU N 117.521 . 121.98 4.07 2.7326e-01 5220 1 1 1 1 52 LYS CA 55.605 . 56.84 2.25 5.8308e-01 5220 1 1 1 1 52 LYS CB 34.775 . 32.83 1.88 3.0087e-01 5220 1 1 1 1 52 LYS CG 24.4185 . 24.91 1.31 7.0752e-01 5220 1 1 1 1 52 LYS CD 30.025 . 28.78 1.39 3.7042e-01 5220 1 1 1 1 52 LYS CE 41.6365 . 41.78 0.98 8.8358e-01 5220 1 1 1 1 52 LYS H 8.612 . 8.22 0.64 5.4021e-01 5220 1 1 1 1 52 LYS HA 4.828 . 4.28 0.45 2.2331e-01 5220 1 1 1 1 52 LYS HB2 1.654 . 1.79 0.25 5.8644e-01 5220 1 1 1 1 52 LYS HB3 1.421 . 1.78 0.26 1.6735e-01 5220 1 1 1 1 52 LYS HG2 0.38 S 1.38 0.27 2.1247e-04 5220 1 1 1 1 52 LYS HG3 -0.809 M 1.37 0.29 5.7438e-14 5220 1 1 1 1 52 LYS HD2 1.169 . 1.61 0.25 7.7732e-02 5220 1 1 1 1 52 LYS HD3 0.999 . 1.61 0.25 1.4525e-02 5220 1 1 1 1 52 LYS HE2 1.645 S 2.93 0.2 1.3187e-10 5220 1 1 1 1 52 LYS HE3 0.212 M 2.93 0.2 4.5908e-42 5220 1 1 1 1 52 LYS N 120.237 . 121.16 4.11 8.2231e-01 5220 1 1 1 1 80 PHE CA 55.36 . 58.25 2.73 2.8978e-01 5220 1 1 1 1 80 PHE CB 37.606 . 39.95 2.04 2.5055e-01 5220 1 1 1 1 80 PHE CD1 134.014 M 131.38 1.38 5.6301e-02 5220 1 1 1 1 80 PHE CD2 134.014 . 131.33 1.48 6.9753e-02 5220 1 1 1 1 80 PHE CE1 129.79 . 130.48 1.29 5.9273e-01 5220 1 1 1 1 80 PHE CE2 129.79 . 130.6 0.97 4.0369e-01 5220 1 1 1 1 80 PHE CZ 128.329 . 129.11 1.68 6.4202e-01 5220 1 1 1 1 80 PHE H 8.865 . 8.42 0.74 5.4761e-01 5220 1 1 1 1 80 PHE HA 5.2538 . 4.62 0.58 2.7450e-01 5220 1 1 1 1 80 PHE HB2 3.4733 . 2.99 0.37 1.9148e-01 5220 1 1 1 1 80 PHE HB3 2.5213 . 2.97 0.38 2.3769e-01 5220 1 1 1 1 80 PHE HD1 6.924 . 6.91 0.82 9.8638e-01 5220 1 1 1 1 80 PHE HD2 6.924 . 6.89 0.86 9.6846e-01 5220 1 1 1 1 80 PHE HE1 6.968 . 6.95 0.82 9.8249e-01 5220 1 1 1 1 80 PHE HE2 6.968 . 6.94 0.86 9.7403e-01 5220 1 1 1 1 80 PHE HZ 7.144 . 6.92 0.8 7.7948e-01 5220 1 1 1 1 80 PHE N 114.314 . 120.69 4.18 1.2717e-01 5220 1 1 1 1 82 SER CA 60.709 . 58.57 2.12 3.1299e-01 5220 1 1 1 1 82 SER CB 59.965 . 63.8 1.57 1.4579e-02 5220 1 1 1 1 82 SER H 8.66 . 8.29 0.62 5.5066e-01 5220 1 1 1 1 82 SER HA 2.88 S 4.51 0.43 1.5022e-04 5220 1 1 1 1 82 SER HB2 1.3953 M 3.88 0.29 1.0536e-17 5220 1 1 1 1 82 SER HB3 1.79 S 3.87 0.31 1.9506e-11 5220 1 1 1 1 82 SER N 122.616 . 116.3 3.95 1.0982e-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 5220 1 1 1 1 7 LEU LEU 0.55 5220 1 1 1 1 7 LEU CYS 0.26 5220 1 1 1 1 7 LEU GLY 0.07 5220 1 1 1 1 7 LEU ALA 0.07 5220 1 1 1 1 7 LEU ARG 0.03 5220 1 1 1 1 52 LYS CYS 0.41 5220 1 1 1 1 52 LYS LYS 0.38 5220 1 1 1 1 52 LYS ARG 0.12 5220 1 1 1 1 52 LYS MET 0.06 5220 1 1 1 1 80 PHE CYS 0.84 5220 1 1 1 1 80 PHE PHE 0.15 5220 1 1 1 1 82 SER SER 0.98 5220 1 1 1 1 82 SER CYS 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5220 _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 5220 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 5220 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5220 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5220 _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_