data_AVS_bmrb_pdb_report_15941 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15941 _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 87 TRP Anomalous Suspicious Suspicious Suspicious Anomalous Consistent "CD1 > CZ2" 1.0000 15941 1 1 1 1 87 TRP . . . . . . "CH2 > CZ2" 0.9900 15941 1 1 1 1 152 GLN Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 15941 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 15941 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 87 TRP CA 56.271 . 57.66 2.58 5.9032e-01 15941 1 1 1 1 87 TRP CB 28.017 . 30.01 2.01 3.2142e-01 15941 1 1 1 1 87 TRP CD1 125.382 . 126.51 1.83 5.3763e-01 15941 1 1 1 1 87 TRP CE3 131.300 S 120.43 1.79 1.2584e-09 15941 1 1 1 1 87 TRP CZ2 129.970 A 114.26 1.12 1.0689e-44 15941 1 1 1 1 87 TRP CZ3 127.200 S 121.35 1.53 1.3155e-04 15941 1 1 1 1 87 TRP CH2 125.400 . 123.86 1.42 2.7814e-01 15941 1 1 1 1 87 TRP H 7.112 . 8.29 0.79 1.3592e-01 15941 1 1 1 1 87 TRP HA 5.036 . 4.68 0.53 5.0178e-01 15941 1 1 1 1 87 TRP HB2 3.971 . 3.19 0.35 2.5653e-02 15941 1 1 1 1 87 TRP HB3 2.710 . 3.12 0.36 2.5475e-01 15941 1 1 1 1 87 TRP HD1 7.660 . 7.14 0.36 1.4861e-01 15941 1 1 1 1 87 TRP HE3 5.770 S 7.31 0.41 1.7258e-04 15941 1 1 1 1 87 TRP HZ2 6.560 . 7.28 0.33 2.9123e-02 15941 1 1 1 1 87 TRP HZ3 5.770 . 6.86 0.4 6.4301e-03 15941 1 1 1 1 87 TRP HH2 5.070 S 6.98 0.39 9.7095e-07 15941 1 1 1 1 87 TRP N 120.841 . 121.68 4.18 8.4092e-01 15941 1 1 1 1 152 GLN C 174.587 . 176.31 1.95 3.7692e-01 15941 1 1 1 1 152 GLN CA 53.095 . 56.57 2.14 1.0441e-01 15941 1 1 1 1 152 GLN CB 27.529 . 29.19 1.82 3.6143e-01 15941 1 1 1 1 152 GLN CG 31.984 . 33.76 1.11 1.0960e-01 15941 1 1 1 1 152 GLN H 8.140 . 8.22 0.59 8.9214e-01 15941 1 1 1 1 152 GLN HA 4.405 . 4.27 0.44 7.5898e-01 15941 1 1 1 1 152 GLN HB2 2.363 . 2.05 0.25 2.1057e-01 15941 1 1 1 1 152 GLN HB3 2.363 . 2.02 0.28 2.2058e-01 15941 1 1 1 1 152 GLN HG2 2.304 . 2.32 0.27 9.5275e-01 15941 1 1 1 1 152 GLN HG3 2.304 . 2.29 0.29 9.6150e-01 15941 1 1 1 1 152 GLN HE21 23.893 A 7.24 0.45 0.0000e+00 15941 1 1 1 1 152 GLN HE22 21.366 A 7.02 0.44 0.0000e+00 15941 1 1 1 1 152 GLN N 118.806 . 119.89 3.6 7.6333e-01 15941 1 1 1 1 152 GLN NE2 133.880 A 111.87 1.72 1.7148e-37 15941 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 87 TRP CYS 0.99 15941 1 1 1 1 152 GLN ARG 0.35 15941 1 1 1 1 152 GLN CYS 0.28 15941 1 1 1 1 152 GLN LYS 0.16 15941 1 1 1 1 152 GLN GLN 0.1 15941 1 1 1 1 152 GLN MET 0.04 15941 1 1 1 1 152 GLN PRO 0.04 15941 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15941 _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 15941 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15941 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15941 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15941 _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_