data_AVS_bmrb_pdb_report_15912 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15912 _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 40 TRP Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 15912 1 1 1 1 41 TRP Anomalous Suspicious Consistent Duplicate Anomalous Duplicate . . 15912 1 1 1 2 10 TRP Anomalous Suspicious Consistent Duplicate Anomalous Duplicate . . 15912 1 1 1 2 33 PHE Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 15912 1 1 1 2 81 TYR Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 15912 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 40 TRP C 171.26 D 176.1 1.89 1.0442e-02 15912 1 1 1 1 40 TRP CA 53.52 D 57.71 2.65 1.1385e-01 15912 1 1 1 1 40 TRP CB 29.81 D 30.16 2.19 8.7303e-01 15912 1 1 1 1 40 TRP CD1 124.56 D 126.16 1.76 3.6330e-01 15912 1 1 1 1 40 TRP CE3 116.16 A 120.38 1.5 4.9031e-03 15912 1 1 1 1 40 TRP CZ2 111.85 D 114.19 1.09 3.1810e-02 15912 1 1 1 1 40 TRP CZ3 118.22 D 121.57 1.76 5.6987e-02 15912 1 1 1 1 40 TRP CH2 122.60 D 123.75 1.34 3.9078e-01 15912 1 1 1 1 40 TRP H 7.11 D 8.35 0.84 1.3989e-01 15912 1 1 1 1 40 TRP HA 4.83 D 4.74 0.55 8.7002e-01 15912 1 1 1 1 40 TRP HB2 2.86 D 3.22 0.36 3.1731e-01 15912 1 1 1 1 40 TRP HB3 2.68 D 3.18 0.36 1.6487e-01 15912 1 1 1 1 40 TRP HD1 7.00 D 7.16 0.34 6.3793e-01 15912 1 1 1 1 40 TRP HE1 10.06 D 10.13 0.53 8.9492e-01 15912 1 1 1 1 40 TRP HE3 6.91 D 7.17 1.03 8.0071e-01 15912 1 1 1 1 40 TRP HZ2 7.22 D 7.14 0.89 9.2838e-01 15912 1 1 1 1 40 TRP HZ3 6.48 D 6.68 1.02 8.4455e-01 15912 1 1 1 1 40 TRP HH2 7.09 D 6.82 0.94 7.7393e-01 15912 1 1 1 1 40 TRP N 119.72 D 121.87 4.58 6.3876e-01 15912 1 1 1 1 40 TRP NE1 129.51 D 129.48 2.56 9.9065e-01 15912 1 1 1 1 41 TRP C 172.08 D 176.1 1.89 3.3421e-02 15912 1 1 1 1 41 TRP CA 50.44 D 57.71 2.65 6.0807e-03 15912 1 1 1 1 41 TRP CB 29.62 D 30.16 2.19 8.0524e-01 15912 1 1 1 1 41 TRP CD1 121.21 D 126.16 1.76 4.9158e-03 15912 1 1 1 1 41 TRP CE3 122.02 D 120.38 1.5 2.7425e-01 15912 1 1 1 1 41 TRP CZ2 111.84 D 114.19 1.09 3.1087e-02 15912 1 1 1 1 41 TRP CZ3 118.46 D 121.57 1.76 7.7221e-02 15912 1 1 1 1 41 TRP CH2 117.70 A 123.75 1.34 6.3339e-06 15912 1 1 1 1 41 TRP H 9.23 D 8.35 0.84 2.9481e-01 15912 1 1 1 1 41 TRP HA 5.39 D 4.74 0.55 2.3728e-01 15912 1 1 1 1 41 TRP HB2 2.83 D 3.22 0.36 2.7866e-01 15912 1 1 1 1 41 TRP HB3 2.67 D 3.18 0.36 1.5658e-01 15912 1 1 1 1 41 TRP HD1 7.18 D 7.16 0.34 9.5309e-01 15912 1 1 1 1 41 TRP HE1 9.62 D 10.13 0.53 3.3592e-01 15912 1 1 1 1 41 TRP HE3 7.08 D 7.17 1.03 9.3037e-01 15912 1 1 1 1 41 TRP HZ2 7.42 D 7.14 0.89 7.5306e-01 15912 1 1 1 1 41 TRP HZ3 6.59 D 6.68 1.02 9.2969e-01 15912 1 1 1 1 41 TRP HH2 6.99 D 6.82 0.94 8.5648e-01 15912 1 1 1 1 41 TRP N 124.04 D 121.87 4.58 6.3564e-01 15912 1 1 1 1 41 TRP NE1 128.46 D 129.48 2.56 6.9031e-01 15912 1 1 1 2 10 TRP C 173.79 . 176.1 1.89 2.2162e-01 15912 1 1 1 2 10 TRP CA 50.57 D 57.71 2.65 7.0528e-03 15912 1 1 1 2 10 TRP CB 27.27 D 30.16 2.19 1.8696e-01 15912 1 1 1 2 10 TRP CD1 116.84 A 126.16 1.76 1.1872e-07 15912 1 1 1 2 10 TRP CE3 128.95 A 120.38 1.5 1.1078e-08 15912 1 1 1 2 10 TRP CZ2 112.25 D 114.19 1.09 7.5106e-02 15912 1 1 1 2 10 TRP CZ3 120.22 D 121.57 1.76 4.4305e-01 15912 1 1 1 2 10 TRP CH2 128.41 S 123.75 1.34 5.0590e-04 15912 1 1 1 2 10 TRP H 6.04 D 8.35 0.84 5.9595e-03 15912 1 1 1 2 10 TRP HA 4.20 D 4.74 0.55 3.2619e-01 15912 1 1 1 2 10 TRP HB2 3.34 D 3.22 0.36 7.3888e-01 15912 1 1 1 2 10 TRP HB3 2.51 D 3.18 0.36 6.2729e-02 15912 1 1 1 2 10 TRP HD1 6.36 D 7.16 0.34 1.8626e-02 15912 1 1 1 2 10 TRP HE1 10.81 D 10.13 0.53 1.9949e-01 15912 1 1 1 2 10 TRP HE3 7.13 D 7.17 1.03 9.6902e-01 15912 1 1 1 2 10 TRP HZ2 6.40 D 7.14 0.89 4.0571e-01 15912 1 1 1 2 10 TRP HZ3 5.98 D 6.68 1.02 4.9254e-01 15912 1 1 1 2 10 TRP HH2 6.94 D 6.82 0.94 8.9842e-01 15912 1 1 1 2 10 TRP N 107.81 D 121.87 4.58 2.1415e-03 15912 1 1 1 2 10 TRP NE1 133.38 D 129.48 2.56 1.2765e-01 15912 1 1 1 2 33 PHE C 168.98 A 175.49 2.13 2.2406e-03 15912 1 1 1 2 33 PHE CA 53.36 D 58.25 2.73 7.3260e-02 15912 1 1 1 2 33 PHE CB 42.05 D 39.95 2.04 3.0329e-01 15912 1 1 1 2 33 PHE H 8.88 D 8.42 0.74 5.3419e-01 15912 1 1 1 2 33 PHE HA 5.97 D 4.62 0.58 1.9934e-02 15912 1 1 1 2 33 PHE HB2 2.77 D 2.99 0.37 5.5211e-01 15912 1 1 1 2 33 PHE HB3 2.88 D 2.97 0.38 8.1278e-01 15912 1 1 1 2 33 PHE HD1 7.34 D 6.91 0.82 6.0001e-01 15912 1 1 1 2 33 PHE HD2 6.52 D 6.89 0.86 6.6703e-01 15912 1 1 1 2 33 PHE HE1 6.58 D 6.95 0.82 6.5183e-01 15912 1 1 1 2 33 PHE HE2 6.53 D 6.94 0.86 6.3354e-01 15912 1 1 1 2 33 PHE N 120.08 D 120.69 4.18 8.8397e-01 15912 1 1 1 2 81 TYR C 168.93 A 175.39 1.89 6.3086e-04 15912 1 1 1 2 81 TYR CA 54.23 D 58.02 2.64 1.5111e-01 15912 1 1 1 2 81 TYR CB 36.27 D 39.16 2.23 1.9499e-01 15912 1 1 1 2 81 TYR CD1 130.66 D 132.54 1.35 1.6374e-01 15912 1 1 1 2 81 TYR CE1 114.56 D 117.81 2.09 1.1994e-01 15912 1 1 1 2 81 TYR H 7.78 D 8.37 0.75 4.3148e-01 15912 1 1 1 2 81 TYR HA 4.26 D 4.63 0.56 5.0880e-01 15912 1 1 1 2 81 TYR HB2 3.04 D 2.91 0.37 7.2532e-01 15912 1 1 1 2 81 TYR HB3 2.66 D 2.91 0.37 4.9925e-01 15912 1 1 1 2 81 TYR HD1 6.80 D 6.87 0.65 9.1424e-01 15912 1 1 1 2 81 TYR HD2 6.80 D 6.86 0.68 9.2969e-01 15912 1 1 1 2 81 TYR HE1 6.63 D 6.64 0.58 9.8624e-01 15912 1 1 1 2 81 TYR HE2 6.65 D 6.63 0.61 9.7384e-01 15912 1 1 1 2 81 TYR N 120.57 D 120.79 4.69 9.6259e-01 15912 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 40 TRP CYS 0.87 15912 1 1 1 1 40 TRP TRP 0.11 15912 1 1 1 1 41 TRP CYS 0.99 15912 1 1 1 2 10 TRP CYS 0.99 15912 1 1 1 2 33 PHE ASP 0.26 15912 1 1 1 2 33 PHE LEU 0.24 15912 1 1 1 2 33 PHE LYS 0.12 15912 1 1 1 2 33 PHE CYS 0.1 15912 1 1 1 2 33 PHE ARG 0.08 15912 1 1 1 2 33 PHE ASN 0.06 15912 1 1 1 2 33 PHE PHE 0.05 15912 1 1 1 2 33 PHE TYR 0.03 15912 1 1 1 2 81 TYR CYS 0.84 15912 1 1 1 2 81 TYR TYR 0.12 15912 1 1 1 2 81 TYR HIS 0.02 15912 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15912 _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 15912 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15912 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15912 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15912 _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_