data_AVS_bmrb_pdb_report_10260 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10260 _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 22 THR Anomalous Consistent Consistent Consistent Consistent Anomalous . . 10260 1 1 1 1 28 TRP Anomalous Consistent Suspicious Anomalous Anomalous Consistent "HE1 > HD1" 0.9930 10260 1 1 1 1 28 TRP . . . . . . "HE1 > HZ3" 0.9924 10260 1 1 1 1 38 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 10260 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 22 THR C 171.434 . 174.6 1.8 7.8596e-02 10260 1 1 1 1 22 THR CA 56.836 . 62.15 2.72 5.0740e-02 10260 1 1 1 1 22 THR CB 68.772 . 69.64 1.7 6.0964e-01 10260 1 1 1 1 22 THR CG2 18.679 . 21.44 1.39 4.6997e-02 10260 1 1 1 1 22 THR H 7.132 . 8.27 0.62 6.6434e-02 10260 1 1 1 1 22 THR HA 4.433 . 4.48 0.5 9.2511e-01 10260 1 1 1 1 22 THR HB 4.522 . 4.17 0.37 3.4143e-01 10260 1 1 1 1 22 THR HG21 0.966 . 1.16 0.28 4.8840e-01 10260 1 1 1 1 22 THR HG22 0.966 . 1.16 0.28 4.8840e-01 10260 1 1 1 1 22 THR HG23 0.966 . 1.16 0.28 4.8840e-01 10260 1 1 1 1 22 THR N 95.772 A 115.7 5.05 7.9422e-05 10260 1 1 1 1 28 TRP C 170.637 A 176.1 1.89 3.8466e-03 10260 1 1 1 1 28 TRP CA 54.438 . 57.71 2.65 2.1694e-01 10260 1 1 1 1 28 TRP CB 27.497 . 30.16 2.19 2.2399e-01 10260 1 1 1 1 28 TRP CD1 122.484 . 126.16 1.76 3.6740e-02 10260 1 1 1 1 28 TRP CE3 117.877 . 120.38 1.5 9.5183e-02 10260 1 1 1 1 28 TRP CZ2 112.936 . 114.19 1.09 2.4995e-01 10260 1 1 1 1 28 TRP CZ3 118.602 . 121.57 1.76 9.1726e-02 10260 1 1 1 1 28 TRP CH2 121.144 . 123.75 1.34 5.1802e-02 10260 1 1 1 1 28 TRP H 7.339 . 8.35 0.84 2.2876e-01 10260 1 1 1 1 28 TRP HA 4.963 . 4.74 0.55 6.8514e-01 10260 1 1 1 1 28 TRP HB2 3.315 . 3.22 0.36 7.9187e-01 10260 1 1 1 1 28 TRP HB3 2.928 . 3.18 0.36 4.8393e-01 10260 1 1 1 1 28 TRP HD1 6.310 . 7.16 0.34 1.2419e-02 10260 1 1 1 1 28 TRP HE1 5.521 A 10.13 0.53 3.4310e-18 10260 1 1 1 1 28 TRP HE3 6.661 . 7.17 1.03 6.2118e-01 10260 1 1 1 1 28 TRP HZ2 6.841 . 7.14 0.89 7.3690e-01 10260 1 1 1 1 28 TRP HZ3 6.479 . 6.68 1.02 8.4378e-01 10260 1 1 1 1 28 TRP HH2 6.548 . 6.82 0.94 7.7230e-01 10260 1 1 1 1 28 TRP N 117.895 . 121.87 4.58 3.8545e-01 10260 1 1 1 1 28 TRP NE1 123.245 . 129.48 2.56 1.4869e-02 10260 1 1 1 1 38 TYR C 168.385 A 175.39 1.89 2.1027e-04 10260 1 1 1 1 38 TYR CA 54.101 . 58.02 2.64 1.3768e-01 10260 1 1 1 1 38 TYR CB 35.874 . 39.16 2.23 1.4060e-01 10260 1 1 1 1 38 TYR CD1 130.923 . 132.54 1.35 2.3100e-01 10260 1 1 1 1 38 TYR CD2 130.923 . 132.26 1.99 5.0167e-01 10260 1 1 1 1 38 TYR CE1 115.923 . 117.81 2.09 3.6659e-01 10260 1 1 1 1 38 TYR CE2 115.923 . 117.91 2.6 4.4473e-01 10260 1 1 1 1 38 TYR H 7.304 . 8.37 0.75 1.5522e-01 10260 1 1 1 1 38 TYR HA 4.439 . 4.63 0.56 7.3305e-01 10260 1 1 1 1 38 TYR HB2 3.103 . 2.91 0.37 6.0193e-01 10260 1 1 1 1 38 TYR HB3 2.622 . 2.91 0.37 4.3635e-01 10260 1 1 1 1 38 TYR HD1 6.736 . 6.87 0.65 8.3667e-01 10260 1 1 1 1 38 TYR HD2 6.736 . 6.86 0.68 8.5531e-01 10260 1 1 1 1 38 TYR HE1 6.668 . 6.64 0.58 9.6150e-01 10260 1 1 1 1 38 TYR HE2 6.668 . 6.63 0.61 9.5033e-01 10260 1 1 1 1 38 TYR N 113.984 . 120.79 4.69 1.4673e-01 10260 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 22 THR ALA 0.8 10260 1 1 1 1 22 THR THR 0.18 10260 1 1 1 1 22 THR SER 0.01 10260 1 1 1 1 28 TRP TRP 0.99 10260 1 1 1 1 38 TYR TYR 0.99 10260 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10260 _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 10260 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 10260 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 10260 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10260 _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_