data_AVS_bmrb_pdb_report_27254 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 27254 _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 17 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27254 1 1 1 1 30 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 27254 1 1 1 1 71 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 27254 1 1 1 1 75 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 27254 1 1 1 1 82 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 27254 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 27254 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 17 CYS C 174.954 . 174.95 2.07 9.9846e-01 27254 1 1 1 1 17 CYS CA 58.429 . 58.3 3.33 9.6910e-01 27254 1 1 1 1 17 CYS CB 35.947 . 32.49 6.01 5.6515e-01 27254 1 1 1 1 17 CYS H 9.569 . 8.39 0.67 7.8459e-02 27254 1 1 1 1 17 CYS HA 5.913 . 4.66 0.55 2.2716e-02 27254 1 1 1 1 17 CYS HB2 7.024 A 2.96 0.44 2.5502e-20 27254 1 1 1 1 17 CYS HB3 1.974 . 2.89 0.46 4.6447e-02 27254 1 1 1 1 17 CYS N 113.820 . 120.17 4.64 1.7114e-01 27254 1 1 1 1 30 PRO C 177.240 . 176.75 1.51 7.4556e-01 27254 1 1 1 1 30 PRO CA 60.206 . 63.33 1.52 3.9854e-02 27254 1 1 1 1 30 PRO CB 29.803 . 31.85 1.18 8.2786e-02 27254 1 1 1 1 30 PRO CG 24.062 . 27.17 1.09 4.3530e-03 27254 1 1 1 1 30 PRO CD 51.469 . 50.32 0.99 2.4580e-01 27254 1 1 1 1 30 PRO HA 3.702 . 4.4 0.33 3.4417e-02 27254 1 1 1 1 30 PRO HB2 -0.384 A 2.08 0.35 1.9224e-12 27254 1 1 1 1 30 PRO HB3 1.357 . 2 0.36 7.4081e-02 27254 1 1 1 1 30 PRO HG2 -0.334 S 1.93 0.31 2.8095e-13 27254 1 1 1 1 30 PRO HG3 -1.011 A 1.9 0.33 1.1323e-18 27254 1 1 1 1 30 PRO HD2 3.975 . 3.65 0.35 3.5311e-01 27254 1 1 1 1 30 PRO HD3 4.273 . 3.61 0.39 8.9131e-02 27254 1 1 1 1 71 PRO C 178.011 . 176.75 1.51 4.0366e-01 27254 1 1 1 1 71 PRO CA 68.079 . 63.33 1.52 1.7820e-03 27254 1 1 1 1 71 PRO CB 34.047 . 31.85 1.18 6.2622e-02 27254 1 1 1 1 71 PRO CG 27.526 . 27.17 1.09 7.4397e-01 27254 1 1 1 1 71 PRO CD 50.181 . 50.32 0.99 8.8834e-01 27254 1 1 1 1 71 PRO HA 5.406 . 4.4 0.33 2.3000e-03 27254 1 1 1 1 71 PRO HB2 5.287 A 2.08 0.35 5.0541e-20 27254 1 1 1 1 71 PRO HB3 4.991 A 2 0.36 9.7056e-17 27254 1 1 1 1 71 PRO HG2 2.160 . 1.93 0.31 4.5813e-01 27254 1 1 1 1 71 PRO HG3 3.335 S 1.9 0.33 1.3708e-05 27254 1 1 1 1 71 PRO HD2 3.615 . 3.65 0.35 9.2034e-01 27254 1 1 1 1 71 PRO HD3 4.292 . 3.61 0.39 8.0340e-02 27254 1 1 1 1 75 ILE CA 59.693 . 61.61 2.68 4.7442e-01 27254 1 1 1 1 75 ILE CB 38.494 . 38.63 2.02 9.4632e-01 27254 1 1 1 1 75 ILE CG1 28.778 . 27.71 1.68 5.2496e-01 27254 1 1 1 1 75 ILE CG2 19.267 . 17.53 1.36 2.0153e-01 27254 1 1 1 1 75 ILE CD1 13.673 . 13.43 1.67 8.8431e-01 27254 1 1 1 1 75 ILE H 9.404 . 8.28 0.68 9.8343e-02 27254 1 1 1 1 75 ILE HA 4.761 . 4.18 0.56 2.9950e-01 27254 1 1 1 1 75 ILE HB 3.404 S 1.78 0.29 2.1435e-08 27254 1 1 1 1 75 ILE HG12 1.425 . 1.28 0.4 7.1698e-01 27254 1 1 1 1 75 ILE HG13 2.995 A 1.19 0.41 1.0704e-05 27254 1 1 1 1 75 ILE HG21 1.223 . 0.77 0.27 9.3390e-02 27254 1 1 1 1 75 ILE HG22 1.223 . 0.77 0.27 9.3390e-02 27254 1 1 1 1 75 ILE HG23 1.223 . 0.77 0.27 9.3390e-02 27254 1 1 1 1 75 ILE HD11 1.984 S 0.68 0.29 6.9064e-06 27254 1 1 1 1 75 ILE HD12 1.984 S 0.68 0.29 6.9064e-06 27254 1 1 1 1 75 ILE HD13 1.984 S 0.68 0.29 6.9064e-06 27254 1 1 1 1 75 ILE N 115.067 . 121.46 4.28 1.3526e-01 27254 1 1 1 1 82 PHE C 174.156 . 175.42 1.99 5.2531e-01 27254 1 1 1 1 82 PHE CA 59.209 . 58.08 2.57 6.6044e-01 27254 1 1 1 1 82 PHE CB 41.735 . 39.99 2.09 4.0376e-01 27254 1 1 1 1 82 PHE CD1 138.013 A 131.58 1.18 4.9892e-08 27254 1 1 1 1 82 PHE CE1 127.113 . 130.71 1.3 5.6588e-03 27254 1 1 1 1 82 PHE CZ 127.164 . 129.21 1.43 1.5250e-01 27254 1 1 1 1 82 PHE H 8.928 . 8.36 0.72 4.3018e-01 27254 1 1 1 1 82 PHE HA 4.758 . 4.63 0.57 8.2232e-01 27254 1 1 1 1 82 PHE HB2 3.169 . 3 0.37 6.4785e-01 27254 1 1 1 1 82 PHE HB3 3.701 . 2.93 0.4 5.3917e-02 27254 1 1 1 1 82 PHE HD1 6.190 . 7.06 0.31 5.0090e-03 27254 1 1 1 1 82 PHE HE1 6.076 . 7.08 0.31 1.2007e-03 27254 1 1 1 1 82 PHE HZ 5.973 . 7 0.42 1.4476e-02 27254 1 1 1 1 82 PHE N 125.611 . 120.45 4.18 2.1695e-01 27254 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 17 CYS GLU 0.28 27254 1 1 1 1 17 CYS CYS 0.28 27254 1 1 1 1 17 CYS TYR 0.09 27254 1 1 1 1 17 CYS MET 0.08 27254 1 1 1 1 17 CYS ILE 0.06 27254 1 1 1 1 17 CYS LYS 0.05 27254 1 1 1 1 17 CYS PHE 0.05 27254 1 1 1 1 17 CYS GLN 0.03 27254 1 1 1 1 17 CYS VAL 0.02 27254 1 1 1 1 30 PRO CYS 0.97 27254 1 1 1 1 30 PRO ALA 0.01 27254 1 1 1 1 71 PRO CYS 0.83 27254 1 1 1 1 71 PRO PRO 0.16 27254 1 1 1 1 75 ILE ILE 0.5 27254 1 1 1 1 75 ILE CYS 0.49 27254 1 1 1 1 82 PHE CYS 0.97 27254 1 1 1 1 82 PHE GLY 0.02 27254 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 27254 _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 27254 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 27254 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 27254 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 27254 _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_