data_AVS_bmrb_pdb_report_11117 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11117 _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 30 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11117 1 1 1 1 30 TRP . . . . . . "HE1 > HZ3" 0.9924 11117 1 1 1 1 62 PRO Anomalous Consistent Suspicious Suspicious Anomalous Indeterminable "CB > CG" 0.9931 11117 1 1 1 1 80 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 11117 1 1 1 1 80 ARG . . . . . . "HD3 > HG2" 0.9974 11117 1 1 1 1 80 ARG . . . . . . "HD3 > HG3" 0.9982 11117 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 30 TRP C 174.918 . 176.1 1.89 5.3171e-01 11117 1 1 1 1 30 TRP CA 56.375 . 57.71 2.65 6.1442e-01 11117 1 1 1 1 30 TRP CB 29.138 . 30.16 2.19 6.4074e-01 11117 1 1 1 1 30 TRP CD1 126.513 . 126.16 1.76 8.4104e-01 11117 1 1 1 1 30 TRP CE3 121.081 . 120.38 1.5 6.4026e-01 11117 1 1 1 1 30 TRP CZ2 113.899 . 114.19 1.09 7.8949e-01 11117 1 1 1 1 30 TRP CZ3 120.268 . 121.57 1.76 4.5944e-01 11117 1 1 1 1 30 TRP CH2 123.824 . 123.75 1.34 9.5596e-01 11117 1 1 1 1 30 TRP H 7.557 . 8.35 0.84 3.4515e-01 11117 1 1 1 1 30 TRP HA 5.224 . 4.74 0.55 3.7886e-01 11117 1 1 1 1 30 TRP HB2 3.206 . 3.22 0.36 9.6898e-01 11117 1 1 1 1 30 TRP HB3 3.137 . 3.18 0.36 9.0492e-01 11117 1 1 1 1 30 TRP HD1 6.593 . 7.16 0.34 9.5386e-02 11117 1 1 1 1 30 TRP HE1 5.986 A 10.13 0.53 5.3300e-15 11117 1 1 1 1 30 TRP HE3 6.834 . 7.17 1.03 7.4426e-01 11117 1 1 1 1 30 TRP HZ2 6.694 . 7.14 0.89 6.1628e-01 11117 1 1 1 1 30 TRP HZ3 6.490 . 6.68 1.02 8.5223e-01 11117 1 1 1 1 30 TRP HH2 6.630 . 6.82 0.94 8.3982e-01 11117 1 1 1 1 30 TRP N 120.841 . 121.87 4.58 8.2223e-01 11117 1 1 1 1 30 TRP NE1 124.234 . 129.48 2.56 4.0441e-02 11117 1 1 1 1 62 PRO C 173.409 . 176.7 1.69 5.1494e-02 11117 1 1 1 1 62 PRO CA 61.729 . 63.3 1.64 3.3810e-01 11117 1 1 1 1 62 PRO CB 26.315 A 31.81 1.54 3.5947e-04 11117 1 1 1 1 62 PRO CG 27.333 . 27.14 1.18 8.7008e-01 11117 1 1 1 1 62 PRO CD 49.197 . 50.28 1.04 2.9771e-01 11117 1 1 1 1 62 PRO HA 3.363 . 4.41 0.36 3.6336e-03 11117 1 1 1 1 62 PRO HB2 1.401 . 2.05 0.39 9.6092e-02 11117 1 1 1 1 62 PRO HB3 0.737 S 2.05 0.39 7.6083e-04 11117 1 1 1 1 62 PRO HG2 1.834 . 1.93 0.36 7.8973e-01 11117 1 1 1 1 62 PRO HG3 1.552 . 1.92 0.37 3.1993e-01 11117 1 1 1 1 62 PRO HD2 3.565 . 3.64 0.36 8.3497e-01 11117 1 1 1 1 62 PRO HD3 3.525 . 3.63 0.4 7.9294e-01 11117 1 1 1 1 80 ARG C 174.360 . 176.49 2.16 3.2408e-01 11117 1 1 1 1 80 ARG CA 53.577 . 56.95 2.41 1.6164e-01 11117 1 1 1 1 80 ARG CB 34.565 . 30.66 1.77 2.7369e-02 11117 1 1 1 1 80 ARG CG 24.758 . 27.31 1.65 1.2194e-01 11117 1 1 1 1 80 ARG CD 43.494 . 43.1 1.1 7.2021e-01 11117 1 1 1 1 80 ARG H 8.926 . 8.24 0.6 2.5290e-01 11117 1 1 1 1 80 ARG HA 4.993 . 4.27 0.44 1.0035e-01 11117 1 1 1 1 80 ARG HB2 1.372 . 1.79 0.28 1.3547e-01 11117 1 1 1 1 80 ARG HB3 0.645 S 1.78 0.28 5.0442e-05 11117 1 1 1 1 80 ARG HG2 1.071 . 1.58 0.27 5.9405e-02 11117 1 1 1 1 80 ARG HG3 0.982 . 1.58 0.27 2.6773e-02 11117 1 1 1 1 80 ARG HD2 2.735 . 3.13 0.23 8.5908e-02 11117 1 1 1 1 80 ARG HD3 0.902 A 3.13 0.22 4.1815e-24 11117 1 1 1 1 80 ARG HE 6.281 . 7.32 0.52 4.5708e-02 11117 1 1 1 1 80 ARG N 122.970 . 120.61 3.9 5.4509e-01 11117 1 1 1 1 80 ARG NE 83.005 . 89.8 12.83 5.9638e-01 11117 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 30 TRP TRP 0.95 11117 1 1 1 1 30 TRP HIS 0.04 11117 1 1 1 1 62 PRO GLY 0.54 11117 1 1 1 1 62 PRO PRO 0.43 11117 1 1 1 1 62 PRO LEU 0.01 11117 1 1 1 1 80 ARG LYS 0.43 11117 1 1 1 1 80 ARG GLY 0.43 11117 1 1 1 1 80 ARG ARG 0.11 11117 1 1 1 1 80 ARG ALA 0.01 11117 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11117 _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 11117 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11117 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11117 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11117 _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_