data_AVS_bmrb_pdb_report_7110 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7110 _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 7110 1 1 1 1 3 HIS Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 7110 1 1 1 1 9 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 7110 1 1 1 1 26 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 7110 1 1 1 1 35 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 7110 1 1 1 1 49 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 7110 1 1 1 1 50 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 7110 1 1 1 1 71 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 7110 1 1 1 1 77 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 7110 1 1 1 1 91 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 7110 1 1 1 1 99 TYR Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . 7110 1 1 1 1 101 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 7110 1 1 1 1 109 PHE Anomalous Suspicious 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 7110 1 1 1 1 3 HIS CA 55.77 . 56.37 2.4 8.0259e-01 7110 1 1 1 1 3 HIS CB 29.98 . 29.95 2.15 9.8887e-01 7110 1 1 1 1 3 HIS CG 117.54 M 130.59 3.41 1.2973e-04 7110 1 1 1 1 3 HIS HA 4.60 . 4.62 0.51 9.6872e-01 7110 1 1 1 1 3 HIS HB2 3.02 . 3.12 0.43 8.1610e-01 7110 1 1 1 1 9 PHE CA 57.24 . 58.25 2.73 7.1141e-01 7110 1 1 1 1 9 PHE CB 41.41 . 39.95 2.04 4.7419e-01 7110 1 1 1 1 9 PHE CG 129.87 M 138.35 1.12 3.6914e-14 7110 1 1 1 1 9 PHE H 8.94 . 8.42 0.74 4.8224e-01 7110 1 1 1 1 9 PHE HA 4.64 . 4.62 0.58 9.7249e-01 7110 1 1 1 1 9 PHE HD2 7.39 . 6.89 0.86 5.6097e-01 7110 1 1 1 1 9 PHE N 125.47 . 120.69 4.18 2.5281e-01 7110 1 1 1 1 26 TYR CA 62.87 . 58.02 2.64 6.6192e-02 7110 1 1 1 1 26 TYR CB 39.20 . 39.16 2.23 9.8569e-01 7110 1 1 1 1 26 TYR CG 130.68 . 129.29 1.21 2.5065e-01 7110 1 1 1 1 26 TYR CD1 115.4 M 132.54 1.35 6.1995e-37 7110 1 1 1 1 26 TYR CD2 115.4 M 132.26 1.99 2.4047e-17 7110 1 1 1 1 26 TYR H 7.90 . 8.37 0.75 5.3088e-01 7110 1 1 1 1 26 TYR HA 3.73 . 4.63 0.56 1.0802e-01 7110 1 1 1 1 26 TYR HD2 6.63 . 6.86 0.68 7.3519e-01 7110 1 1 1 1 26 TYR N 116.99 . 120.79 4.69 4.1781e-01 7110 1 1 1 1 35 PHE CA 57.67 . 58.25 2.73 8.3175e-01 7110 1 1 1 1 35 PHE CB 39.44 . 39.95 2.04 8.0259e-01 7110 1 1 1 1 35 PHE CG 130.68 M 138.35 1.12 7.4777e-12 7110 1 1 1 1 35 PHE CD1 128.4 . 131.38 1.38 3.0818e-02 7110 1 1 1 1 35 PHE CD2 128.4 . 131.33 1.48 4.7734e-02 7110 1 1 1 1 35 PHE CE1 126.0 S 130.48 1.29 5.1493e-04 7110 1 1 1 1 35 PHE CE2 126.0 M 130.6 0.97 2.1134e-06 7110 1 1 1 1 35 PHE H 8.03 . 8.42 0.74 5.9817e-01 7110 1 1 1 1 35 PHE HA 4.83 . 4.62 0.58 7.1730e-01 7110 1 1 1 1 35 PHE HB2 2.63 . 2.99 0.37 3.3057e-01 7110 1 1 1 1 35 PHE HD2 7.31 . 6.89 0.86 6.2529e-01 7110 1 1 1 1 35 PHE HE2 6.98 . 6.94 0.86 9.6290e-01 7110 1 1 1 1 35 PHE N 113.83 . 120.69 4.18 1.0077e-01 7110 1 1 1 1 49 TYR CA 63.59 . 58.02 2.64 3.4871e-02 7110 1 1 1 1 49 TYR CB 39.20 . 39.16 2.23 9.8569e-01 7110 1 1 1 1 49 TYR CG 130.68 . 129.29 1.21 2.5065e-01 7110 1 1 1 1 49 TYR CD1 115.3 M 132.54 1.35 2.4001e-37 7110 1 1 1 1 49 TYR CD2 115.3 M 132.26 1.99 1.5599e-17 7110 1 1 1 1 49 TYR H 8.01 . 8.37 0.75 6.3123e-01 7110 1 1 1 1 49 TYR HA 3.70 . 4.63 0.56 9.6771e-02 7110 1 1 1 1 49 TYR HB2 2.05 . 2.91 0.37 2.0108e-02 7110 1 1 1 1 49 TYR HD2 6.31 . 6.86 0.68 4.1862e-01 7110 1 1 1 1 49 TYR N 122.15 . 120.79 4.69 7.7183e-01 7110 1 1 1 1 50 PHE CA 57.24 . 58.25 2.73 7.1141e-01 7110 1 1 1 1 50 PHE CB 37.31 . 39.95 2.04 1.9562e-01 7110 1 1 1 1 50 PHE CG 128.85 M 138.35 1.12 2.2108e-17 7110 1 1 1 1 50 PHE H 8.51 . 8.42 0.74 9.0320e-01 7110 1 1 1 1 50 PHE HA 4.84 . 4.62 0.58 7.0446e-01 7110 1 1 1 1 50 PHE HB2 2.94 . 2.99 0.37 8.9251e-01 7110 1 1 1 1 50 PHE HD2 7.42 . 6.89 0.86 5.3771e-01 7110 1 1 1 1 50 PHE N 113.29 . 120.69 4.18 7.6671e-02 7110 1 1 1 1 71 TYR CA 56.25 . 58.02 2.64 5.0257e-01 7110 1 1 1 1 71 TYR CB 37.55 . 39.16 2.23 4.7031e-01 7110 1 1 1 1 71 TYR CG 129.87 . 129.29 1.21 6.3170e-01 7110 1 1 1 1 71 TYR CD1 115.3 M 132.54 1.35 2.4001e-37 7110 1 1 1 1 71 TYR CD2 115.3 M 132.26 1.99 1.5599e-17 7110 1 1 1 1 71 TYR H 8.12 . 8.37 0.75 7.3888e-01 7110 1 1 1 1 71 TYR HA 4.77 . 4.63 0.56 8.0259e-01 7110 1 1 1 1 71 TYR HB2 2.65 . 2.91 0.37 4.8224e-01 7110 1 1 1 1 71 TYR HD2 6.57 . 6.86 0.68 6.6976e-01 7110 1 1 1 1 71 TYR N 117.68 . 120.79 4.69 5.0726e-01 7110 1 1 1 1 77 TYR CA 59.64 . 58.02 2.64 5.3946e-01 7110 1 1 1 1 77 TYR CB 37.55 . 39.16 2.23 4.7031e-01 7110 1 1 1 1 77 TYR CG 131.08 . 129.29 1.21 1.3905e-01 7110 1 1 1 1 77 TYR CD1 115.5 M 132.54 1.35 1.5926e-36 7110 1 1 1 1 77 TYR CD2 115.5 M 132.26 1.99 3.6976e-17 7110 1 1 1 1 77 TYR H 6.28 . 8.37 0.75 5.3253e-03 7110 1 1 1 1 77 TYR HA 3.39 . 4.63 0.56 2.6809e-02 7110 1 1 1 1 77 TYR HB2 1.76 . 2.91 0.37 1.8829e-03 7110 1 1 1 1 77 TYR HD2 6.61 . 6.86 0.68 7.1314e-01 7110 1 1 1 1 77 TYR N 120.53 . 120.79 4.69 9.5579e-01 7110 1 1 1 1 91 TYR CA 62.40 . 58.02 2.64 9.7097e-02 7110 1 1 1 1 91 TYR CB 40.62 . 39.16 2.23 5.1266e-01 7110 1 1 1 1 91 TYR CG 130.48 . 129.29 1.21 3.2538e-01 7110 1 1 1 1 91 TYR CD1 115.9 M 132.54 1.35 6.5685e-35 7110 1 1 1 1 91 TYR CD2 115.9 M 132.26 1.99 2.0164e-16 7110 1 1 1 1 91 TYR H 8.34 . 8.37 0.75 9.6809e-01 7110 1 1 1 1 91 TYR HA 4.00 . 4.63 0.56 2.6059e-01 7110 1 1 1 1 91 TYR HB2 2.98 . 2.91 0.37 8.4994e-01 7110 1 1 1 1 91 TYR HD2 6.81 . 6.86 0.68 9.4139e-01 7110 1 1 1 1 91 TYR N 115.60 . 120.79 4.69 2.6846e-01 7110 1 1 1 1 99 TYR CA 62.17 . 58.02 2.64 1.1596e-01 7110 1 1 1 1 99 TYR CB 40.15 . 39.16 2.23 6.5708e-01 7110 1 1 1 1 99 TYR CG 132.30 M 129.29 1.21 1.2861e-02 7110 1 1 1 1 99 TYR CD1 116.1 M 132.54 1.35 4.0825e-34 7110 1 1 1 1 99 TYR CD2 116.1 M 132.26 1.99 4.6387e-16 7110 1 1 1 1 99 TYR H 8.03 . 8.37 0.75 6.5031e-01 7110 1 1 1 1 99 TYR HA 3.73 . 4.63 0.56 1.0802e-01 7110 1 1 1 1 99 TYR HB2 2.56 . 2.91 0.37 3.4418e-01 7110 1 1 1 1 99 TYR HD2 7.02 . 6.86 0.68 8.1398e-01 7110 1 1 1 1 101 PHE CA 57.20 . 58.25 2.73 7.0052e-01 7110 1 1 1 1 101 PHE CB 36.60 . 39.95 2.04 1.0056e-01 7110 1 1 1 1 101 PHE CG 127.44 M 138.35 1.12 2.0142e-22 7110 1 1 1 1 101 PHE CD1 128.8 . 131.38 1.38 6.1544e-02 7110 1 1 1 1 101 PHE CD2 128.8 . 131.33 1.48 8.7366e-02 7110 1 1 1 1 101 PHE CE1 126.8 . 130.48 1.29 4.3348e-03 7110 1 1 1 1 101 PHE CE2 126.8 S 130.6 0.97 8.9462e-05 7110 1 1 1 1 101 PHE H 9.17 . 8.42 0.74 3.1082e-01 7110 1 1 1 1 101 PHE HA 4.47 . 4.62 0.58 7.9593e-01 7110 1 1 1 1 101 PHE HB2 3.62 . 2.99 0.37 8.8624e-02 7110 1 1 1 1 101 PHE HD2 7.28 . 6.89 0.86 6.5020e-01 7110 1 1 1 1 101 PHE HE2 7.15 . 6.94 0.86 8.0709e-01 7110 1 1 1 1 101 PHE N 121.38 . 120.69 4.18 8.6889e-01 7110 1 1 1 1 109 PHE CA 62.40 . 58.25 2.73 1.2847e-01 7110 1 1 1 1 109 PHE CB 39.44 . 39.95 2.04 8.0259e-01 7110 1 1 1 1 109 PHE CG 129.26 M 138.35 1.12 4.8152e-16 7110 1 1 1 1 109 PHE CD1 128.8 . 131.38 1.38 6.1544e-02 7110 1 1 1 1 109 PHE CD2 128.8 . 131.33 1.48 8.7366e-02 7110 1 1 1 1 109 PHE CE1 126.8 . 130.48 1.29 4.3348e-03 7110 1 1 1 1 109 PHE CE2 126.8 S 130.6 0.97 8.9462e-05 7110 1 1 1 1 109 PHE H 9.07 . 8.42 0.74 3.7974e-01 7110 1 1 1 1 109 PHE HA 4.02 . 4.62 0.58 3.0091e-01 7110 1 1 1 1 109 PHE HB2 3.04 . 2.99 0.37 8.9251e-01 7110 1 1 1 1 109 PHE HD2 7.20 . 6.89 0.86 7.1850e-01 7110 1 1 1 1 109 PHE HE2 6.85 . 6.94 0.86 9.1665e-01 7110 1 1 1 1 109 PHE N 119.22 . 120.69 4.18 7.2508e-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 7110 1 1 1 1 3 HIS CYS 0.74 7110 1 1 1 1 3 HIS TRP 0.25 7110 1 1 1 1 9 PHE TYR 0.55 7110 1 1 1 1 9 PHE CYS 0.43 7110 1 1 1 1 26 TYR CYS 0.99 7110 1 1 1 1 35 PHE CYS 0.98 7110 1 1 1 1 35 PHE TYR 0.01 7110 1 1 1 1 49 TYR CYS 0.99 7110 1 1 1 1 50 PHE CYS 0.51 7110 1 1 1 1 50 PHE TYR 0.47 7110 1 1 1 1 71 TYR CYS 0.99 7110 1 1 1 1 77 TYR CYS 0.99 7110 1 1 1 1 91 TYR CYS 0.99 7110 1 1 1 1 99 TYR CYS 0.99 7110 1 1 1 1 101 PHE CYS 0.99 7110 1 1 1 1 109 PHE CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7110 _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 7110 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 7110 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7110 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7110 _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_