data_AVS_bmrb_pdb_report_5633 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5633 _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 9 ARG Anomalous Consistent Consistent Duplicate Consistent Anomalous . . 5633 1 1 1 1 23 ARG Anomalous Consistent Consistent Duplicate Consistent Anomalous . . 5633 1 1 1 1 33 ARG Anomalous Consistent Consistent Duplicate Consistent Anomalous . . 5633 1 1 1 1 42 ARG Anomalous Consistent Consistent Duplicate Consistent Anomalous . . 5633 1 1 1 1 44 ARG Anomalous Consistent Consistent Duplicate Consistent Anomalous . . 5633 1 1 1 1 50 TRP Anomalous Suspicious Consistent Duplicate Anomalous Consistent . . 5633 1 1 1 1 60 ARG Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 5633 1 1 1 1 68 ARG Anomalous Consistent Consistent Duplicate Consistent Anomalous . . 5633 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 9 ARG C 177.398 . 176.41 2.03 6.2647e-01 5633 1 1 1 1 9 ARG CA 58.402 . 56.77 2.31 4.7988e-01 5633 1 1 1 1 9 ARG CB 30.834 . 30.7 1.83 9.4163e-01 5633 1 1 1 1 9 ARG CG 27.762 . 27.21 1.2 6.4552e-01 5633 1 1 1 1 9 ARG CD 43.555 . 43.16 0.88 6.5353e-01 5633 1 1 1 1 9 ARG H 9.124 D 8.24 0.61 1.4729e-01 5633 1 1 1 1 9 ARG HA 4.452 . 4.3 0.46 7.4107e-01 5633 1 1 1 1 9 ARG HB2 1.998 . 1.79 0.27 4.4108e-01 5633 1 1 1 1 9 ARG HB3 2.131 . 1.76 0.28 1.8517e-01 5633 1 1 1 1 9 ARG HG2 1.983 . 1.57 0.27 1.2611e-01 5633 1 1 1 1 9 ARG HG3 2.046 . 1.54 0.29 8.1015e-02 5633 1 1 1 1 9 ARG HD2 3.492 . 3.12 0.24 1.2114e-01 5633 1 1 1 1 9 ARG HE 7.512 . 7.4 0.63 8.5890e-01 5633 1 1 1 1 9 ARG N 124.616 . 120.8 3.68 2.9976e-01 5633 1 1 1 1 9 ARG NE 120.136 A 84.63 1.68 0.0000e+00 5633 1 1 1 1 23 ARG C 177.869 . 176.41 2.03 4.7231e-01 5633 1 1 1 1 23 ARG CA 57.801 . 56.77 2.31 6.5537e-01 5633 1 1 1 1 23 ARG CB 29.912 . 30.7 1.83 6.6676e-01 5633 1 1 1 1 23 ARG CG 26.659 . 27.21 1.2 6.4611e-01 5633 1 1 1 1 23 ARG CD 42.952 . 43.16 0.88 8.1315e-01 5633 1 1 1 1 23 ARG H 7.408 D 8.24 0.61 1.7259e-01 5633 1 1 1 1 23 ARG HA 4.526 . 4.3 0.46 6.2321e-01 5633 1 1 1 1 23 ARG HB2 2.274 . 1.79 0.27 7.3038e-02 5633 1 1 1 1 23 ARG HG2 1.991 . 1.57 0.27 1.1893e-01 5633 1 1 1 1 23 ARG HG3 2.099 . 1.54 0.29 5.3907e-02 5633 1 1 1 1 23 ARG HD2 3.518 . 3.12 0.24 9.7250e-02 5633 1 1 1 1 23 ARG HD3 3.629 . 3.1 0.26 4.1890e-02 5633 1 1 1 1 23 ARG HE 8.214 . 7.4 0.63 1.9633e-01 5633 1 1 1 1 23 ARG N 120.891 . 120.8 3.68 9.8027e-01 5633 1 1 1 1 23 ARG NE 122.718 A 84.63 1.68 0.0000e+00 5633 1 1 1 1 33 ARG CA 56.528 . 56.77 2.31 9.1656e-01 5633 1 1 1 1 33 ARG CB 27.462 . 30.7 1.83 7.6827e-02 5633 1 1 1 1 33 ARG CG 27.276 . 27.21 1.2 9.5614e-01 5633 1 1 1 1 33 ARG H 8.320 D 8.24 0.61 8.9566e-01 5633 1 1 1 1 33 ARG HA 4.368 . 4.3 0.46 8.8248e-01 5633 1 1 1 1 33 ARG HB2 1.887 . 1.79 0.27 7.1940e-01 5633 1 1 1 1 33 ARG HG2 2.251 . 1.57 0.27 1.1662e-02 5633 1 1 1 1 33 ARG HG3 2.311 . 1.54 0.29 7.8461e-03 5633 1 1 1 1 33 ARG HD2 3.510 . 3.12 0.24 1.0416e-01 5633 1 1 1 1 33 ARG HE 7.469 . 7.4 0.63 9.1279e-01 5633 1 1 1 1 33 ARG N 116.831 . 120.8 3.68 2.8080e-01 5633 1 1 1 1 33 ARG NE 121.132 A 84.63 1.68 0.0000e+00 5633 1 1 1 1 42 ARG C 177.700 . 176.41 2.03 5.2512e-01 5633 1 1 1 1 42 ARG CA 57.399 . 56.77 2.31 7.8540e-01 5633 1 1 1 1 42 ARG CB 32.002 . 30.7 1.83 4.7679e-01 5633 1 1 1 1 42 ARG CG 28.527 . 27.21 1.2 2.7242e-01 5633 1 1 1 1 42 ARG CD 44.001 . 43.16 0.88 3.3923e-01 5633 1 1 1 1 42 ARG H 8.185 D 8.24 0.61 9.2816e-01 5633 1 1 1 1 42 ARG HA 4.294 . 4.3 0.46 9.8959e-01 5633 1 1 1 1 42 ARG HB2 1.919 . 1.79 0.27 6.3281e-01 5633 1 1 1 1 42 ARG HG2 1.919 . 1.57 0.27 1.9615e-01 5633 1 1 1 1 42 ARG HG3 2.321 . 1.54 0.29 7.0790e-03 5633 1 1 1 1 42 ARG HD2 3.277 . 3.12 0.24 5.1300e-01 5633 1 1 1 1 42 ARG HD3 3.458 . 3.1 0.26 1.6854e-01 5633 1 1 1 1 42 ARG HE 8.223 . 7.4 0.63 1.9143e-01 5633 1 1 1 1 42 ARG N 117.483 . 120.8 3.68 3.6740e-01 5633 1 1 1 1 42 ARG NE 121.658 A 84.63 1.68 0.0000e+00 5633 1 1 1 1 44 ARG C 176.875 . 176.41 2.03 8.1882e-01 5633 1 1 1 1 44 ARG CA 56.778 . 56.77 2.31 9.9724e-01 5633 1 1 1 1 44 ARG CB 28.028 . 30.7 1.83 1.4426e-01 5633 1 1 1 1 44 ARG CG 27.864 . 27.21 1.2 5.8575e-01 5633 1 1 1 1 44 ARG CD 44.134 . 43.16 0.88 2.6837e-01 5633 1 1 1 1 44 ARG H 8.920 D 8.24 0.61 2.6496e-01 5633 1 1 1 1 44 ARG HA 4.057 . 4.3 0.46 5.9732e-01 5633 1 1 1 1 44 ARG HB2 1.951 . 1.79 0.27 5.5098e-01 5633 1 1 1 1 44 ARG HG2 2.233 . 1.57 0.27 1.4067e-02 5633 1 1 1 1 44 ARG HG3 2.449 . 1.54 0.29 1.7216e-03 5633 1 1 1 1 44 ARG HD2 3.624 . 3.12 0.24 3.5729e-02 5633 1 1 1 1 44 ARG HE 7.561 . 7.4 0.63 7.9829e-01 5633 1 1 1 1 44 ARG N 121.902 . 120.8 3.68 7.6459e-01 5633 1 1 1 1 44 ARG NE 120.888 A 84.63 1.68 0.0000e+00 5633 1 1 1 1 50 TRP C 178.867 . 176.12 2.01 1.7173e-01 5633 1 1 1 1 50 TRP CA 60.365 . 57.66 2.58 2.9443e-01 5633 1 1 1 1 50 TRP CB 28.132 . 30.01 2.01 3.5013e-01 5633 1 1 1 1 50 TRP CD1 126.247 . 126.51 1.83 8.8573e-01 5633 1 1 1 1 50 TRP CE3 113.971 S 120.43 1.79 3.0812e-04 5633 1 1 1 1 50 TRP CZ2 102.406 A 114.26 1.12 3.5381e-26 5633 1 1 1 1 50 TRP CZ3 121.532 . 121.35 1.53 9.0531e-01 5633 1 1 1 1 50 TRP CH2 124.201 . 123.86 1.42 8.1022e-01 5633 1 1 1 1 50 TRP H 9.047 D 8.29 0.79 3.3795e-01 5633 1 1 1 1 50 TRP HA 4.521 . 4.68 0.53 7.6418e-01 5633 1 1 1 1 50 TRP HB2 3.197 . 3.19 0.35 9.8404e-01 5633 1 1 1 1 50 TRP HB3 3.521 . 3.12 0.36 2.6533e-01 5633 1 1 1 1 50 TRP HD1 7.431 . 7.14 0.36 4.1890e-01 5633 1 1 1 1 50 TRP HE1 10.169 . 10.08 0.66 8.9273e-01 5633 1 1 1 1 50 TRP HE3 7.635 . 7.31 0.41 4.2796e-01 5633 1 1 1 1 50 TRP HZ2 7.548 . 7.28 0.33 4.1672e-01 5633 1 1 1 1 50 TRP HZ3 6.909 . 6.86 0.4 9.0250e-01 5633 1 1 1 1 50 TRP HH2 7.186 . 6.98 0.39 5.9736e-01 5633 1 1 1 1 50 TRP N 122.922 . 121.68 4.18 7.6637e-01 5633 1 1 1 1 50 TRP NE1 128.468 . 129.32 2.11 6.8637e-01 5633 1 1 1 1 60 ARG C 177.447 . 176.41 2.03 6.0946e-01 5633 1 1 1 1 60 ARG CA 55.738 . 56.77 2.31 6.5505e-01 5633 1 1 1 1 60 ARG CB 31.651 . 30.7 1.83 6.0329e-01 5633 1 1 1 1 60 ARG CG 26.120 . 27.21 1.2 3.6370e-01 5633 1 1 1 1 60 ARG CD 44.674 . 43.16 0.88 8.5350e-02 5633 1 1 1 1 60 ARG H 7.986 D 8.24 0.61 6.7712e-01 5633 1 1 1 1 60 ARG HA 5.161 . 4.3 0.46 6.1243e-02 5633 1 1 1 1 60 ARG HB2 1.563 . 1.79 0.27 4.0049e-01 5633 1 1 1 1 60 ARG HB3 2.788 S 1.76 0.28 2.4120e-04 5633 1 1 1 1 60 ARG HG2 1.785 . 1.57 0.27 4.2586e-01 5633 1 1 1 1 60 ARG HG3 2.065 . 1.54 0.29 7.0242e-02 5633 1 1 1 1 60 ARG HD2 3.094 . 3.12 0.24 9.1373e-01 5633 1 1 1 1 60 ARG HD3 3.624 . 3.1 0.26 4.3864e-02 5633 1 1 1 1 60 ARG HE 8.495 . 7.4 0.63 8.2194e-02 5633 1 1 1 1 60 ARG N 115.398 . 120.8 3.68 1.4212e-01 5633 1 1 1 1 60 ARG NE 120.944 A 84.63 1.68 0.0000e+00 5633 1 1 1 1 68 ARG C 179.824 . 176.41 2.03 9.2613e-02 5633 1 1 1 1 68 ARG CA 60.695 . 56.77 2.31 8.9294e-02 5633 1 1 1 1 68 ARG CB 30.126 . 30.7 1.83 7.5378e-01 5633 1 1 1 1 68 ARG CG 27.814 . 27.21 1.2 6.1473e-01 5633 1 1 1 1 68 ARG CD 43.425 . 43.16 0.88 7.6331e-01 5633 1 1 1 1 68 ARG H 9.146 D 8.24 0.61 1.3748e-01 5633 1 1 1 1 68 ARG HA 4.236 . 4.3 0.46 8.8935e-01 5633 1 1 1 1 68 ARG HB2 2.244 . 1.79 0.27 9.2669e-02 5633 1 1 1 1 68 ARG HG2 1.886 . 1.57 0.27 2.4185e-01 5633 1 1 1 1 68 ARG HG3 2.065 . 1.54 0.29 7.0242e-02 5633 1 1 1 1 68 ARG HD2 3.486 . 3.12 0.24 1.2726e-01 5633 1 1 1 1 68 ARG HE 8.000 . 7.4 0.63 3.4090e-01 5633 1 1 1 1 68 ARG N 120.377 . 120.8 3.68 9.0849e-01 5633 1 1 1 1 68 ARG NE 119.583 A 84.63 1.68 0.0000e+00 5633 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 9 ARG CYS 0.43 5633 1 1 1 1 9 ARG ARG 0.41 5633 1 1 1 1 9 ARG GLY 0.08 5633 1 1 1 1 9 ARG LYS 0.06 5633 1 1 1 1 23 ARG ARG 0.42 5633 1 1 1 1 23 ARG CYS 0.4 5633 1 1 1 1 23 ARG LYS 0.12 5633 1 1 1 1 23 ARG GLY 0.03 5633 1 1 1 1 23 ARG LEU 0.01 5633 1 1 1 1 33 ARG CYS 0.42 5633 1 1 1 1 33 ARG ARG 0.25 5633 1 1 1 1 33 ARG LEU 0.25 5633 1 1 1 1 33 ARG LYS 0.06 5633 1 1 1 1 42 ARG CYS 0.47 5633 1 1 1 1 42 ARG ARG 0.3 5633 1 1 1 1 42 ARG GLY 0.15 5633 1 1 1 1 42 ARG LYS 0.06 5633 1 1 1 1 44 ARG CYS 0.4 5633 1 1 1 1 44 ARG ARG 0.27 5633 1 1 1 1 44 ARG GLY 0.21 5633 1 1 1 1 44 ARG LEU 0.1 5633 1 1 1 1 50 TRP CYS 0.99 5633 1 1 1 1 60 ARG CYS 0.42 5633 1 1 1 1 60 ARG GLY 0.35 5633 1 1 1 1 60 ARG ARG 0.21 5633 1 1 1 1 68 ARG CYS 0.5 5633 1 1 1 1 68 ARG ARG 0.35 5633 1 1 1 1 68 ARG GLY 0.1 5633 1 1 1 1 68 ARG LYS 0.03 5633 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5633 _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 5633 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5633 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5633 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5633 _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_