data_AVS_bmrb_pdb_report_25681 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25681 _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 28 SER Anomalous Indeterminable Consistent Anomalous Anomalous Indeterminable . . 25681 1 1 1 1 30 TRP Anomalous Consistent Suspicious Anomalous Anomalous Anomalous "HA > HB3" 0.9964 25681 1 1 1 1 30 TRP . . . . . . "HD1 > HA" 1.0000 25681 1 1 1 1 30 TRP . . . . . . "HD1 > HB3" 1.0000 25681 1 1 1 1 30 TRP . . . . . . "C > CA" 1.0000 25681 1 1 1 1 30 TRP . . . . . . "CE3 > CA" 1.0000 25681 1 1 1 1 32 LYS Anomalous Consistent Suspicious Anomalous Anomalous Indeterminable "HE2 > HG2" 0.9988 25681 1 1 1 1 32 LYS . . . . . . "HE3 > HG2" 0.9993 25681 1 1 1 1 32 LYS . . . . . . "CE > CD" 0.9984 25681 1 1 1 1 34 GLN Anomalous Consistent Consistent Consistent Anomalous Anomalous . . 25681 1 1 1 1 36 LEU Anomalous Consistent Consistent Anomalous Anomalous Indeterminable . . 25681 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 28 SER C 3.421 A 174.62 1.72 0.0000e+00 25681 1 1 1 1 28 SER HB2 8.289 A 3.88 0.25 1.3037e-69 25681 1 1 1 1 28 SER HB3 4.780 S 3.85 0.27 5.7223e-04 25681 1 1 1 1 30 TRP C 2.500 A 176.12 2.01 0.0000e+00 25681 1 1 1 1 30 TRP CA 7.107 A 57.66 2.58 1.7334e-85 25681 1 1 1 1 30 TRP CG 4.174 A 110.59 1.88 0.0000e+00 25681 1 1 1 1 30 TRP CD2 1.578 A 127.57 1.55 0.0000e+00 25681 1 1 1 1 30 TRP CE3 1.498 A 120.43 1.79 0.0000e+00 25681 1 1 1 1 30 TRP HA 6.846 A 4.68 0.53 4.3738e-05 25681 1 1 1 1 30 TRP HB3 7.972 A 3.12 0.36 2.1138e-41 25681 1 1 1 1 30 TRP HD1 1.880 A 7.14 0.36 2.3859e-48 25681 1 1 1 1 30 TRP HZ2 8.209 . 7.28 0.33 4.8754e-03 25681 1 1 1 1 30 TRP N 6.712 A 121.68 4.18 0.0000e+00 25681 1 1 1 1 32 LYS CD 0.834 A 28.96 1.08 0.0000e+00 25681 1 1 1 1 32 LYS CE -0.130 A 41.89 0.82 0.0000e+00 25681 1 1 1 1 32 LYS HG2 3.705 A 1.37 0.26 2.6888e-19 25681 1 1 1 1 32 LYS HG3 1.155 . 1.35 0.28 4.8616e-01 25681 1 1 1 1 32 LYS HD2 -0.061 S 1.61 0.22 3.0671e-14 25681 1 1 1 1 32 LYS HE2 1.894 S 2.92 0.19 6.6641e-08 25681 1 1 1 1 32 LYS HE3 2.436 . 2.91 0.2 1.7788e-02 25681 1 1 1 1 32 LYS HZ1 8.353 U . 0 . 25681 1 1 1 1 32 LYS HZ2 8.353 U . 0 . 25681 1 1 1 1 32 LYS HZ3 8.353 U . 0 . 25681 1 1 1 1 34 GLN C 4.192 A 176.31 1.95 0.0000e+00 25681 1 1 1 1 34 GLN CA 3.933 A 56.57 2.14 0.0000e+00 25681 1 1 1 1 34 GLN CB 1.843 A 29.19 1.82 4.9739e-51 25681 1 1 1 1 34 GLN CG 2.097 A 33.76 1.11 0.0000e+00 25681 1 1 1 1 34 GLN HB2 1.780 . 2.05 0.25 2.8014e-01 25681 1 1 1 1 34 GLN HE22 7.367 . 7.02 0.44 4.3032e-01 25681 1 1 1 1 34 GLN N 8.876 A 119.89 3.6 0.0000e+00 25681 1 1 1 1 36 LEU CB 7.439 A 42.31 1.88 8.4009e-77 25681 1 1 1 1 36 LEU CG 1.580 A 26.78 1.1 0.0000e+00 25681 1 1 1 1 36 LEU CD1 1.335 A 24.72 1.59 5.7660e-49 25681 1 1 1 1 36 LEU CD2 1.363 A 24.05 1.7 1.2617e-40 25681 1 1 1 1 36 LEU HB3 3.750 A 1.52 0.36 5.8491e-10 25681 1 1 1 1 36 LEU HG 1.505 . 1.51 0.33 9.8791e-01 25681 1 1 1 1 36 LEU HD11 1.028 . 0.75 0.28 3.2078e-01 25681 1 1 1 1 36 LEU HD12 1.028 . 0.75 0.28 3.2078e-01 25681 1 1 1 1 36 LEU HD13 1.028 . 0.75 0.28 3.2078e-01 25681 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25681 _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 25681 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25681 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25681 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25681 _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_