data_AVS_bmrb_pdb_report_5902 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5902 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5902 1 1 1 1 29 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5902 1 1 1 1 36 TRP Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 5902 1 1 1 1 93 SER Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5902 1 1 1 1 108 SER Anomalous Consistent Consistent Consistent Consistent Anomalous . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5902 1 1 1 1 29 LYS C 172.547 . 176.46 2.05 5.6290e-02 5902 1 1 1 1 29 LYS CA 53.764 . 56.84 2.25 1.7159e-01 5902 1 1 1 1 29 LYS CB 34.744 . 32.83 1.88 3.0864e-01 5902 1 1 1 1 29 LYS CG 24.576 . 24.91 1.31 7.9875e-01 5902 1 1 1 1 29 LYS CD 27.741 . 28.78 1.39 4.5477e-01 5902 1 1 1 1 29 LYS CE 43.210 . 41.78 0.98 1.4451e-01 5902 1 1 1 1 29 LYS H 9.492 . 8.22 0.64 4.6867e-02 5902 1 1 1 1 29 LYS HA 4.652 . 4.28 0.45 4.0843e-01 5902 1 1 1 1 29 LYS HB2 2.289 . 1.79 0.25 4.5934e-02 5902 1 1 1 1 29 LYS HB3 1.068 . 1.78 0.26 6.1727e-03 5902 1 1 1 1 29 LYS HG2 1.129 . 1.38 0.27 3.5256e-01 5902 1 1 1 1 29 LYS HG3 1.129 . 1.37 0.29 4.0595e-01 5902 1 1 1 1 29 LYS HD2 1.465 . 1.61 0.25 5.6191e-01 5902 1 1 1 1 29 LYS HD3 -0.007 M 1.61 0.25 9.9308e-11 5902 1 1 1 1 29 LYS HE2 2.742 . 2.93 0.2 3.4722e-01 5902 1 1 1 1 29 LYS HE3 3.044 . 2.93 0.2 5.6868e-01 5902 1 1 1 1 29 LYS N 127.217 . 121.16 4.11 1.4056e-01 5902 1 1 1 1 36 TRP C 174.593 . 176.1 1.89 4.2525e-01 5902 1 1 1 1 36 TRP CA 55.784 . 57.71 2.65 4.6735e-01 5902 1 1 1 1 36 TRP CB 33.052 . 30.16 2.19 1.8665e-01 5902 1 1 1 1 36 TRP CD1 128.342 . 126.16 1.76 2.1506e-01 5902 1 1 1 1 36 TRP CE3 119.848 . 120.38 1.5 7.2284e-01 5902 1 1 1 1 36 TRP CZ2 113.915 . 114.19 1.09 8.0081e-01 5902 1 1 1 1 36 TRP CZ3 119.937 . 121.57 1.76 3.5349e-01 5902 1 1 1 1 36 TRP CH2 129.286 M 123.75 1.34 3.6065e-05 5902 1 1 1 1 36 TRP H 9.21 . 8.35 0.84 3.0593e-01 5902 1 1 1 1 36 TRP HA 5.465 . 4.74 0.55 1.8744e-01 5902 1 1 1 1 36 TRP HB2 3.924 . 3.22 0.36 5.0518e-02 5902 1 1 1 1 36 TRP HB3 3.565 . 3.18 0.36 2.8487e-01 5902 1 1 1 1 36 TRP HD1 8.418 S 7.16 0.34 2.1560e-04 5902 1 1 1 1 36 TRP HE1 10.945 . 10.13 0.53 1.2411e-01 5902 1 1 1 1 36 TRP HE3 8.144 . 7.17 1.03 3.4434e-01 5902 1 1 1 1 36 TRP HZ2 7.434 . 7.14 0.89 7.4115e-01 5902 1 1 1 1 36 TRP HZ3 7.088 . 6.68 1.02 6.8916e-01 5902 1 1 1 1 36 TRP HH2 8.414 . 6.82 0.94 8.9934e-02 5902 1 1 1 1 36 TRP N 126.600 . 121.87 4.58 3.0172e-01 5902 1 1 1 1 36 TRP NE1 129.384 . 129.48 2.56 9.7009e-01 5902 1 1 1 1 93 SER C 178.077 . 174.53 1.73 4.0336e-02 5902 1 1 1 1 93 SER CA 62.24 . 58.57 2.12 8.3428e-02 5902 1 1 1 1 93 SER CB 52.607 M 63.8 1.57 1.0088e-12 5902 1 1 1 1 93 SER H 9.063 . 8.29 0.62 2.1248e-01 5902 1 1 1 1 93 SER HA 4.028 . 4.51 0.43 2.6232e-01 5902 1 1 1 1 93 SER HB2 4.292 . 3.88 0.29 1.5541e-01 5902 1 1 1 1 93 SER HB3 4.292 . 3.87 0.31 1.7342e-01 5902 1 1 1 1 93 SER N 114.91 . 116.3 3.95 7.2491e-01 5902 1 1 1 1 108 SER C 174.637 . 174.53 1.73 9.5068e-01 5902 1 1 1 1 108 SER CA 58.273 . 58.57 2.12 8.8859e-01 5902 1 1 1 1 108 SER CB 63.706 . 63.8 1.57 9.5226e-01 5902 1 1 1 1 108 SER H 8.266 . 8.29 0.62 9.6912e-01 5902 1 1 1 1 108 SER HA 4.463 . 4.51 0.43 9.1296e-01 5902 1 1 1 1 108 SER HB2 3.872 . 3.88 0.29 9.7799e-01 5902 1 1 1 1 108 SER HB3 3.872 . 3.87 0.31 9.9485e-01 5902 1 1 1 1 108 SER N 133.684 M 116.3 3.95 1.0775e-05 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5902 1 1 1 1 29 LYS CYS 0.47 5902 1 1 1 1 29 LYS LYS 0.28 5902 1 1 1 1 29 LYS GLY 0.11 5902 1 1 1 1 29 LYS ARG 0.1 5902 1 1 1 1 36 TRP CYS 0.73 5902 1 1 1 1 36 TRP HIS 0.24 5902 1 1 1 1 36 TRP TYR 0.02 5902 1 1 1 1 93 SER PRO 0.88 5902 1 1 1 1 93 SER CYS 0.11 5902 1 1 1 1 108 SER SER 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5902 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 5902 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 5902 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5902 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5902 _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_