data_AVS_bmrb_pdb_report_15242 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15242 _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 15242 1 1 1 1 27 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15242 1 1 1 1 61 ARG Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15242 1 1 1 1 76 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15242 1 1 1 1 108 ARG Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15242 1 1 1 1 135 ARG Anomalous Suspicious Consistent Suspicious Anomalous Consistent . . 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 15242 1 1 1 1 27 TRP C 175.106 . 176.1 1.89 5.9894e-01 15242 1 1 1 1 27 TRP CA 53.462 . 57.71 2.65 1.0893e-01 15242 1 1 1 1 27 TRP CB 28.456 . 30.16 2.19 4.3652e-01 15242 1 1 1 1 27 TRP CD1 130.452 M 126.16 1.76 1.4743e-02 15242 1 1 1 1 27 TRP CE2 171.983 M 137.38 2.86 1.0697e-33 15242 1 1 1 1 27 TRP CE3 122.837 . 120.38 1.5 1.0142e-01 15242 1 1 1 1 27 TRP CZ2 114.102 . 114.19 1.09 9.3565e-01 15242 1 1 1 1 27 TRP CZ3 120.766 . 121.57 1.76 6.4780e-01 15242 1 1 1 1 27 TRP CH2 122.364 . 123.75 1.34 3.0098e-01 15242 1 1 1 1 27 TRP H 6.505 . 8.35 0.84 2.8061e-02 15242 1 1 1 1 27 TRP HA 4.383 . 4.74 0.55 5.1628e-01 15242 1 1 1 1 27 TRP HB2 2.569 . 3.22 0.36 7.0555e-02 15242 1 1 1 1 27 TRP HB3 3.058 . 3.18 0.36 7.3469e-01 15242 1 1 1 1 27 TRP HD1 7.342 . 7.16 0.34 5.9245e-01 15242 1 1 1 1 27 TRP HE1 10.442 . 10.13 0.53 5.5608e-01 15242 1 1 1 1 27 TRP HE3 6.849 . 7.17 1.03 7.5531e-01 15242 1 1 1 1 27 TRP HZ2 7.196 . 7.14 0.89 9.4983e-01 15242 1 1 1 1 27 TRP HZ3 6.664 . 6.68 1.02 9.8748e-01 15242 1 1 1 1 27 TRP HH2 6.598 . 6.82 0.94 8.1330e-01 15242 1 1 1 1 27 TRP N 114.134 . 121.87 4.58 9.1204e-02 15242 1 1 1 1 27 TRP NE1 131.781 . 129.48 2.56 3.6874e-01 15242 1 1 1 1 61 ARG C 176.499 . 176.49 2.16 9.9668e-01 15242 1 1 1 1 61 ARG CA 57.049 . 56.95 2.41 9.6723e-01 15242 1 1 1 1 61 ARG CB 32.443 . 30.66 1.77 3.1377e-01 15242 1 1 1 1 61 ARG CG 28.145 . 27.31 1.65 6.1281e-01 15242 1 1 1 1 61 ARG CD 43.660 . 43.1 1.1 6.1069e-01 15242 1 1 1 1 61 ARG CZ 175.662 M 159.01 0.87 1.1675e-81 15242 1 1 1 1 61 ARG H 8.730 . 8.24 0.6 4.1412e-01 15242 1 1 1 1 61 ARG HA 4.586 . 4.27 0.44 4.7265e-01 15242 1 1 1 1 61 ARG HB2 1.617 . 1.79 0.28 5.3667e-01 15242 1 1 1 1 61 ARG HB3 1.752 . 1.78 0.28 9.2034e-01 15242 1 1 1 1 61 ARG HG2 1.752 . 1.58 0.27 5.2410e-01 15242 1 1 1 1 61 ARG HG3 1.827 . 1.58 0.27 3.6029e-01 15242 1 1 1 1 61 ARG HD2 3.353 . 3.13 0.23 3.3226e-01 15242 1 1 1 1 61 ARG HD3 3.378 . 3.13 0.22 2.5963e-01 15242 1 1 1 1 61 ARG HE 7.100 . 7.32 0.52 6.7224e-01 15242 1 1 1 1 61 ARG N 119.489 . 120.61 3.9 7.7378e-01 15242 1 1 1 1 61 ARG NE 84.490 . 89.8 12.83 6.7897e-01 15242 1 1 1 1 76 SER C 174.245 . 174.53 1.73 8.6915e-01 15242 1 1 1 1 76 SER CA 60.815 . 58.57 2.12 2.8962e-01 15242 1 1 1 1 76 SER CB 64.995 . 63.8 1.57 4.4657e-01 15242 1 1 1 1 76 SER H 11.987 M 8.29 0.62 2.4780e-09 15242 1 1 1 1 76 SER HA 4.861 . 4.51 0.43 4.1434e-01 15242 1 1 1 1 76 SER HB2 3.554 . 3.88 0.29 2.6095e-01 15242 1 1 1 1 76 SER HB3 4.242 . 3.87 0.31 2.3014e-01 15242 1 1 1 1 76 SER N 125.548 . 116.3 3.95 1.9218e-02 15242 1 1 1 1 108 ARG C 176.442 . 176.49 2.16 9.8227e-01 15242 1 1 1 1 108 ARG CA 55.530 . 56.95 2.41 5.5572e-01 15242 1 1 1 1 108 ARG CB 30.865 . 30.66 1.77 9.0780e-01 15242 1 1 1 1 108 ARG CG 27.782 . 27.31 1.65 7.7483e-01 15242 1 1 1 1 108 ARG CD 43.847 . 43.1 1.1 4.9708e-01 15242 1 1 1 1 108 ARG CZ 175.028 M 159.01 0.87 1.0625e-75 15242 1 1 1 1 108 ARG H 8.660 . 8.24 0.6 4.8393e-01 15242 1 1 1 1 108 ARG HA 4.162 . 4.27 0.44 8.0610e-01 15242 1 1 1 1 108 ARG HB2 1.691 . 1.79 0.28 7.2366e-01 15242 1 1 1 1 108 ARG HB3 1.809 . 1.78 0.28 9.1751e-01 15242 1 1 1 1 108 ARG HG2 0.904 . 1.58 0.27 1.2290e-02 15242 1 1 1 1 108 ARG HG3 1.593 . 1.58 0.27 9.6160e-01 15242 1 1 1 1 108 ARG HD2 3.113 . 3.13 0.23 9.4108e-01 15242 1 1 1 1 108 ARG HD3 3.219 . 3.13 0.22 6.8581e-01 15242 1 1 1 1 108 ARG HE 7.082 . 7.32 0.52 6.4717e-01 15242 1 1 1 1 108 ARG N 129.020 . 120.61 3.9 3.1052e-02 15242 1 1 1 1 108 ARG NE 85.991 . 89.8 12.83 7.6656e-01 15242 1 1 1 1 135 ARG C 174.711 . 176.49 2.16 4.1016e-01 15242 1 1 1 1 135 ARG CA 52.836 . 56.95 2.41 8.7812e-02 15242 1 1 1 1 135 ARG CB 33.797 . 30.66 1.77 7.6342e-02 15242 1 1 1 1 135 ARG CG 24.638 . 27.31 1.65 1.0536e-01 15242 1 1 1 1 135 ARG CD 43.676 . 43.1 1.1 6.0053e-01 15242 1 1 1 1 135 ARG CZ 175.110 M 159.01 0.87 1.8559e-76 15242 1 1 1 1 135 ARG H 9.059 . 8.24 0.6 1.7225e-01 15242 1 1 1 1 135 ARG HA 4.775 . 4.27 0.44 2.5108e-01 15242 1 1 1 1 135 ARG HB2 0.058 S 1.79 0.28 6.1822e-10 15242 1 1 1 1 135 ARG HB3 1.426 . 1.78 0.28 2.0613e-01 15242 1 1 1 1 135 ARG HG2 1.395 . 1.58 0.27 4.9323e-01 15242 1 1 1 1 135 ARG HG3 1.518 . 1.58 0.27 8.1838e-01 15242 1 1 1 1 135 ARG HD2 2.927 . 3.13 0.23 3.7745e-01 15242 1 1 1 1 135 ARG HD3 3.390 . 3.13 0.22 2.3728e-01 15242 1 1 1 1 135 ARG HE 7.232 . 7.32 0.52 8.6562e-01 15242 1 1 1 1 135 ARG N 125.867 . 120.61 3.9 1.7767e-01 15242 1 1 1 1 135 ARG NE 85.897 . 89.8 12.83 7.6097e-01 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 15242 1 1 1 1 27 TRP CYS 0.66 15242 1 1 1 1 27 TRP TRP 0.2 15242 1 1 1 1 27 TRP HIS 0.12 15242 1 1 1 1 61 ARG CYS 0.74 15242 1 1 1 1 61 ARG GLY 0.18 15242 1 1 1 1 61 ARG ASP 0.05 15242 1 1 1 1 76 SER SER 0.95 15242 1 1 1 1 76 SER THR 0.04 15242 1 1 1 1 108 ARG CYS 0.67 15242 1 1 1 1 108 ARG GLY 0.26 15242 1 1 1 1 108 ARG ASP 0.05 15242 1 1 1 1 135 ARG CYS 0.53 15242 1 1 1 1 135 ARG GLY 0.32 15242 1 1 1 1 135 ARG ASP 0.09 15242 1 1 1 1 135 ARG ASN 0.04 15242 1 1 1 1 135 ARG ALA 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15242 _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 15242 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 15242 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15242 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15242 _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_