data_AVS_bmrb_pdb_report_7112 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7112 _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 7112 1 1 1 1 7 TRP Anomalous Consistent Consistent Consistent Consistent Anomalous . . 7112 1 1 1 1 41 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7112 1 1 1 1 45 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7112 1 1 1 1 56 MET Anomalous Consistent Consistent Anomalous Consistent 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 7112 1 1 1 1 7 TRP C 175.913 . 176.1 1.89 9.2118e-01 7112 1 1 1 1 7 TRP CA 56.382 . 57.71 2.65 6.1628e-01 7112 1 1 1 1 7 TRP CB 33.504 . 30.16 2.19 1.2678e-01 7112 1 1 1 1 7 TRP CD1 127.119 . 126.16 1.76 5.8583e-01 7112 1 1 1 1 7 TRP CE3 119.237 . 120.38 1.5 4.4606e-01 7112 1 1 1 1 7 TRP CZ2 115.363 . 114.19 1.09 2.8186e-01 7112 1 1 1 1 7 TRP CZ3 121.499 . 121.57 1.76 9.6782e-01 7112 1 1 1 1 7 TRP CH2 123.534 . 123.75 1.34 8.7194e-01 7112 1 1 1 1 7 TRP H 9.415 . 8.35 0.84 2.0485e-01 7112 1 1 1 1 7 TRP HA 5.219 . 4.74 0.55 3.8380e-01 7112 1 1 1 1 7 TRP HB2 3.461 . 3.22 0.36 5.0321e-01 7112 1 1 1 1 7 TRP HB3 3.034 . 3.18 0.36 6.8507e-01 7112 1 1 1 1 7 TRP HD1 7.017 . 7.16 0.34 6.7406e-01 7112 1 1 1 1 7 TRP HE1 8.679 . 10.13 0.53 6.1864e-03 7112 1 1 1 1 7 TRP HE3 7.489 . 7.17 1.03 7.5678e-01 7112 1 1 1 1 7 TRP HZ2 7.713 . 7.14 0.89 5.1969e-01 7112 1 1 1 1 7 TRP HZ3 6.967 . 6.68 1.02 7.7842e-01 7112 1 1 1 1 7 TRP HH2 7.075 . 6.82 0.94 7.8618e-01 7112 1 1 1 1 7 TRP N 123.646 . 121.87 4.58 6.9818e-01 7112 1 1 1 1 7 TRP NE1 136.856 M 129.48 2.56 3.9610e-03 7112 1 1 1 1 41 PHE C 176.173 . 175.49 2.13 7.4847e-01 7112 1 1 1 1 41 PHE CA 52.993 . 58.25 2.73 5.4149e-02 7112 1 1 1 1 41 PHE CB 40.879 . 39.95 2.04 6.4883e-01 7112 1 1 1 1 41 PHE CD1 130.058 . 131.38 1.38 3.3808e-01 7112 1 1 1 1 41 PHE CE1 133.307 M 130.48 1.29 2.8418e-02 7112 1 1 1 1 41 PHE CZ 130.772 . 129.11 1.68 3.2252e-01 7112 1 1 1 1 41 PHE H 8.935 . 8.42 0.74 4.8646e-01 7112 1 1 1 1 41 PHE HA 6.409 . 4.62 0.58 2.0391e-03 7112 1 1 1 1 41 PHE HB2 3.338 . 2.99 0.37 3.4694e-01 7112 1 1 1 1 41 PHE HB3 3.259 . 2.97 0.38 4.4694e-01 7112 1 1 1 1 41 PHE HD1 7.270 . 6.91 0.82 6.6064e-01 7112 1 1 1 1 41 PHE HD2 7.270 . 6.89 0.86 6.5859e-01 7112 1 1 1 1 41 PHE HE1 7.583 . 6.95 0.82 4.4014e-01 7112 1 1 1 1 41 PHE HE2 7.583 . 6.94 0.86 4.5466e-01 7112 1 1 1 1 41 PHE HZ 7.148 . 6.92 0.8 7.7564e-01 7112 1 1 1 1 41 PHE N 117.383 . 120.69 4.18 4.2886e-01 7112 1 1 1 1 45 ILE C 175.860 . 175.82 1.95 9.8363e-01 7112 1 1 1 1 45 ILE CA 59.499 . 61.59 2.78 4.5196e-01 7112 1 1 1 1 45 ILE CB 45.012 M 38.58 2.09 2.0874e-03 7112 1 1 1 1 45 ILE CG1 29.097 . 27.65 2.32 5.3282e-01 7112 1 1 1 1 45 ILE CG2 18.928 . 17.36 1.6 3.2709e-01 7112 1 1 1 1 45 ILE CD1 15.843 . 13.41 1.91 2.0273e-01 7112 1 1 1 1 45 ILE H 9.162 . 8.26 0.71 2.0393e-01 7112 1 1 1 1 45 ILE HA 5.166 . 4.2 0.56 8.4528e-02 7112 1 1 1 1 45 ILE HB 1.710 . 1.8 0.31 7.7157e-01 7112 1 1 1 1 45 ILE HG2 1.106 . 0.8 0.29 2.9135e-01 7112 1 1 1 1 45 ILE HG12 1.234 . 1.3 0.4 8.6894e-01 7112 1 1 1 1 45 ILE HG13 1.897 . 1.24 0.4 1.0049e-01 7112 1 1 1 1 45 ILE HD1 0.631 . 0.7 0.3 8.1809e-01 7112 1 1 1 1 45 ILE N 122.977 . 121.6 4.72 7.7049e-01 7112 1 1 1 1 56 MET C 178.771 . 176.3 2.13 2.4601e-01 7112 1 1 1 1 56 MET CA 55.487 . 56.16 2.34 7.7365e-01 7112 1 1 1 1 56 MET CB 25.708 . 32.9 2.23 1.2592e-03 7112 1 1 1 1 56 MET CG 29.152 . 32.07 1.45 4.4176e-02 7112 1 1 1 1 56 MET CE 17.090 . 17.21 3.42 9.7201e-01 7112 1 1 1 1 56 MET H 7.483 . 8.26 0.6 1.9532e-01 7112 1 1 1 1 56 MET HA 3.900 . 4.39 0.46 2.8678e-01 7112 1 1 1 1 56 MET HB2 0.530 S 2.03 0.38 7.9015e-05 7112 1 1 1 1 56 MET HB3 -0.443 S 2.01 0.36 9.4995e-12 7112 1 1 1 1 56 MET HG2 -0.405 M 2.44 0.36 2.7276e-15 7112 1 1 1 1 56 MET HG3 1.309 . 2.41 0.4 5.9142e-03 7112 1 1 1 1 56 MET HE 1.372 . 1.86 0.47 2.9913e-01 7112 1 1 1 1 56 MET N 123.042 . 120.1 3.88 4.4830e-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 7112 1 1 1 1 7 TRP CYS 0.58 7112 1 1 1 1 7 TRP TRP 0.4 7112 1 1 1 1 7 TRP HIS 0.01 7112 1 1 1 1 41 PHE TYR 0.52 7112 1 1 1 1 41 PHE CYS 0.38 7112 1 1 1 1 41 PHE PHE 0.08 7112 1 1 1 1 45 ILE GLY 0.55 7112 1 1 1 1 45 ILE CYS 0.42 7112 1 1 1 1 45 ILE ILE 0.01 7112 1 1 1 1 56 MET CYS 0.65 7112 1 1 1 1 56 MET ALA 0.33 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7112 _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 7112 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 7112 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7112 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7112 _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_