data_AVS_bmrb_pdb_report_4038 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4038 _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 14 TRP Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4038 1 1 1 1 62 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4038 1 1 1 1 90 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4038 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 4038 1 1 1 3 1 CMO UNSUPPORTED . . . . . . . 4038 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 14 TRP C 175.65 . 176.12 2.01 8.1512e-01 4038 1 1 1 1 14 TRP CA 60.29 . 57.66 2.58 3.0802e-01 4038 1 1 1 1 14 TRP CB 29.95 . 30.01 2.01 9.7619e-01 4038 1 1 1 1 14 TRP CD1 127.21 . 126.51 1.83 7.0208e-01 4038 1 1 1 1 14 TRP CZ2 115.13 . 114.26 1.12 4.3729e-01 4038 1 1 1 1 14 TRP CZ3 119.27 . 121.35 1.53 1.7400e-01 4038 1 1 1 1 14 TRP CH2 125.17 . 123.86 1.42 3.5625e-01 4038 1 1 1 1 14 TRP H 9.01 . 8.29 0.79 3.6209e-01 4038 1 1 1 1 14 TRP HA 4.79 . 4.68 0.53 8.3558e-01 4038 1 1 1 1 14 TRP HB2 3.45 . 3.19 0.35 4.5757e-01 4038 1 1 1 1 14 TRP HB3 3.94 . 3.12 0.36 2.2740e-02 4038 1 1 1 1 14 TRP HD1 7.2 . 7.14 0.36 8.6763e-01 4038 1 1 1 1 14 TRP HE1 10.17 . 10.08 0.66 8.9153e-01 4038 1 1 1 1 14 TRP HE3 7.65 . 7.31 0.41 4.0695e-01 4038 1 1 1 1 14 TRP HZ2 7.33 . 7.28 0.33 8.7957e-01 4038 1 1 1 1 14 TRP HZ3 6.56 . 6.86 0.4 4.5325e-01 4038 1 1 1 1 14 TRP HH2 7.06 . 6.98 0.39 8.3747e-01 4038 1 1 1 1 14 TRP N 123.54 . 121.68 4.18 6.5634e-01 4038 1 1 1 1 14 TRP NE1 0.53 A 129.32 2.11 0.0000e+00 4038 1 1 1 1 62 VAL C 177.37 . 175.62 1.9 3.5702e-01 4038 1 1 1 1 62 VAL CA 66.09 . 62.49 2.86 2.0812e-01 4038 1 1 1 1 62 VAL CB 30.35 . 32.73 1.79 1.8365e-01 4038 1 1 1 1 62 VAL CG1 19.01 . 21.49 1.36 6.8223e-02 4038 1 1 1 1 62 VAL CG2 20.93 . 21.26 1.56 8.3247e-01 4038 1 1 1 1 62 VAL H 7.68 . 8.29 0.67 3.6259e-01 4038 1 1 1 1 62 VAL HA 3.32 . 4.19 0.58 1.3361e-01 4038 1 1 1 1 62 VAL HB 1.02 . 1.98 0.32 2.6998e-03 4038 1 1 1 1 62 VAL HG11 0.29 . 0.83 0.26 3.7809e-02 4038 1 1 1 1 62 VAL HG12 0.29 . 0.83 0.26 3.7809e-02 4038 1 1 1 1 62 VAL HG13 0.29 . 0.83 0.26 3.7809e-02 4038 1 1 1 1 62 VAL HG21 -2.33 A 0.8 0.28 5.1919e-29 4038 1 1 1 1 62 VAL HG22 -2.33 A 0.8 0.28 5.1919e-29 4038 1 1 1 1 62 VAL HG23 -2.33 A 0.8 0.28 5.1919e-29 4038 1 1 1 1 62 VAL N 120.85 . 121.14 4.54 9.4907e-01 4038 1 1 1 1 90 HIS C 175.88 . 175.25 1.97 7.4912e-01 4038 1 1 1 1 90 HIS CA 58.04 . 56.52 2.31 5.1053e-01 4038 1 1 1 1 90 HIS CB 27.05 . 30.24 2.07 1.2330e-01 4038 1 1 1 1 90 HIS CD2 122.95 . 120.49 3.42 4.7196e-01 4038 1 1 1 1 90 HIS CE1 134.66 . 137.71 2.12 1.5024e-01 4038 1 1 1 1 90 HIS H 6.46 . 8.24 0.68 8.8538e-03 4038 1 1 1 1 90 HIS HA 2.19 S 4.61 0.43 1.8241e-08 4038 1 1 1 1 90 HIS HB2 1.97 . 3.1 0.36 1.6959e-03 4038 1 1 1 1 90 HIS HB3 1.52 S 3.04 0.38 6.3342e-05 4038 1 1 1 1 90 HIS HD1 8.92 . 8.68 2.62 9.2701e-01 4038 1 1 1 1 90 HIS HD2 1.15 A 7 0.43 3.7576e-42 4038 1 1 1 1 90 HIS HE1 1.51 A 7.95 0.48 4.8295e-41 4038 1 1 1 1 90 HIS N 112.99 . 119.69 4 9.3934e-02 4038 1 1 1 1 90 HIS ND1 162.28 . 195.02 18.51 7.6932e-02 4038 1 1 1 1 90 HIS NE2 219.33 . 182.41 14.4 1.0351e-02 4038 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 14 TRP CYS 0.55 4038 1 1 1 1 14 TRP TRP 0.44 4038 1 1 1 1 62 VAL VAL 0.71 4038 1 1 1 1 62 VAL CYS 0.28 4038 1 1 1 1 90 HIS CYS 0.44 4038 1 1 1 1 90 HIS TRP 0.38 4038 1 1 1 1 90 HIS HIS 0.16 4038 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4038 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 4038 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4038 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4038 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4038 _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_