data_AVS_bmrb_pdb_report_25485 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25485 _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 57 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 25485 1 1 1 1 66 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 25485 1 1 1 1 92 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 25485 1 1 1 1 97 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25485 1 1 1 1 107 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 25485 1 1 1 1 162 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 25485 1 1 1 1 242 SER Anomalous Indeterminable Consistent Consistent Indeterminable Anomalous . . 25485 1 1 1 2 1 CA UNSUPPORTED . . . . . . . 25485 1 1 1 3 1 ZN UNSUPPORTED . . . . . . . 25485 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 57 ARG C 178.561 . 176.41 2.03 2.8932e-01 25485 1 1 1 1 57 ARG CA 58.412 . 56.77 2.31 4.7719e-01 25485 1 1 1 1 57 ARG CB 29.047 . 30.7 1.83 3.6638e-01 25485 1 1 1 1 57 ARG CG 27.080 . 27.21 1.2 9.1373e-01 25485 1 1 1 1 57 ARG CD 42.759 . 43.16 0.88 6.4862e-01 25485 1 1 1 1 57 ARG H 7.895 . 8.24 0.61 5.7168e-01 25485 1 1 1 1 57 ARG HA 4.201 . 4.3 0.46 8.2960e-01 25485 1 1 1 1 57 ARG HB2 1.949 . 1.79 0.27 5.5594e-01 25485 1 1 1 1 57 ARG HB3 1.945 . 1.76 0.28 5.0880e-01 25485 1 1 1 1 57 ARG HG2 1.722 . 1.57 0.27 5.7346e-01 25485 1 1 1 1 57 ARG HG3 1.719 . 1.54 0.29 5.3708e-01 25485 1 1 1 1 57 ARG HD2 3.382 . 3.12 0.24 2.7498e-01 25485 1 1 1 1 57 ARG HD3 3.239 . 3.1 0.26 5.9292e-01 25485 1 1 1 1 57 ARG N 122.951 . 120.8 3.68 5.5888e-01 25485 1 1 1 1 57 ARG NE 115.240 A 84.63 1.68 3.5660e-74 25485 1 1 1 1 66 ARG C 174.476 . 176.41 2.03 3.4074e-01 25485 1 1 1 1 66 ARG CA 54.642 . 56.77 2.31 3.5694e-01 25485 1 1 1 1 66 ARG CB 34.225 . 30.7 1.83 5.4076e-02 25485 1 1 1 1 66 ARG CG 29.037 . 27.21 1.2 1.2788e-01 25485 1 1 1 1 66 ARG CD 41.979 . 43.16 0.88 1.7958e-01 25485 1 1 1 1 66 ARG H 8.145 . 8.24 0.61 8.7624e-01 25485 1 1 1 1 66 ARG HA 4.408 . 4.3 0.46 8.1438e-01 25485 1 1 1 1 66 ARG HB2 1.608 . 1.79 0.27 5.0026e-01 25485 1 1 1 1 66 ARG HB3 1.627 . 1.76 0.28 6.3479e-01 25485 1 1 1 1 66 ARG HE 6.321 . 7.4 0.63 8.6768e-02 25485 1 1 1 1 66 ARG N 112.692 . 120.8 3.68 2.7576e-02 25485 1 1 1 1 66 ARG NE 112.306 A 84.63 1.68 5.6592e-61 25485 1 1 1 1 92 ARG C 173.932 . 176.41 2.03 2.2220e-01 25485 1 1 1 1 92 ARG CA 54.838 . 56.77 2.31 4.0295e-01 25485 1 1 1 1 92 ARG CB 34.641 . 30.7 1.83 3.1275e-02 25485 1 1 1 1 92 ARG CG 28.255 . 27.21 1.2 3.8385e-01 25485 1 1 1 1 92 ARG CD 44.500 . 43.16 0.88 1.2783e-01 25485 1 1 1 1 92 ARG H 8.520 . 8.24 0.61 6.4622e-01 25485 1 1 1 1 92 ARG HA 4.697 . 4.3 0.46 3.8811e-01 25485 1 1 1 1 92 ARG HB2 1.770 . 1.79 0.27 9.4095e-01 25485 1 1 1 1 92 ARG HB3 1.766 . 1.76 0.28 9.8290e-01 25485 1 1 1 1 92 ARG HG2 0.994 . 1.57 0.27 3.2897e-02 25485 1 1 1 1 92 ARG HG3 0.994 . 1.54 0.29 5.9733e-02 25485 1 1 1 1 92 ARG HD2 2.649 . 3.12 0.24 4.9704e-02 25485 1 1 1 1 92 ARG HD3 2.862 . 3.1 0.26 3.5999e-01 25485 1 1 1 1 92 ARG HE 7.013 . 7.4 0.63 5.3903e-01 25485 1 1 1 1 92 ARG N 120.252 . 120.8 3.68 8.8162e-01 25485 1 1 1 1 92 ARG NE 114.038 A 84.63 1.68 1.3178e-68 25485 1 1 1 1 97 THR C 174.064 . 174.54 1.76 7.8681e-01 25485 1 1 1 1 97 THR CA 57.797 . 62.22 2.59 8.7688e-02 25485 1 1 1 1 97 THR CB 67.541 . 69.73 1.63 1.7929e-01 25485 1 1 1 1 97 THR CG2 19.511 . 21.55 1.11 6.6219e-02 25485 1 1 1 1 97 THR H 5.206 A 8.24 0.62 9.9034e-07 25485 1 1 1 1 97 THR HB 2.603 S 4.17 0.33 2.0495e-06 25485 1 1 1 1 97 THR HG21 0.328 S 1.14 0.23 4.1488e-04 25485 1 1 1 1 97 THR HG22 0.328 S 1.14 0.23 4.1488e-04 25485 1 1 1 1 97 THR HG23 0.328 S 1.14 0.23 4.1488e-04 25485 1 1 1 1 97 THR N 112.717 . 115.42 4.75 5.6932e-01 25485 1 1 1 1 107 ARG C 179.489 . 176.41 2.03 1.2933e-01 25485 1 1 1 1 107 ARG CA 59.544 . 56.77 2.31 2.2980e-01 25485 1 1 1 1 107 ARG CB 30.200 . 30.7 1.83 7.8468e-01 25485 1 1 1 1 107 ARG CG 27.718 . 27.21 1.2 6.7205e-01 25485 1 1 1 1 107 ARG CD 43.572 . 43.16 0.88 6.3965e-01 25485 1 1 1 1 107 ARG H 8.356 . 8.24 0.61 8.4918e-01 25485 1 1 1 1 107 ARG HA 4.178 . 4.3 0.46 7.9084e-01 25485 1 1 1 1 107 ARG HB2 2.016 . 1.79 0.27 4.0257e-01 25485 1 1 1 1 107 ARG HB3 2.083 . 1.76 0.28 2.4868e-01 25485 1 1 1 1 107 ARG HG2 1.728 . 1.57 0.27 5.5842e-01 25485 1 1 1 1 107 ARG HG3 2.040 . 1.54 0.29 8.4683e-02 25485 1 1 1 1 107 ARG HD2 3.349 . 3.12 0.24 3.4000e-01 25485 1 1 1 1 107 ARG HD3 3.349 . 3.1 0.26 3.3822e-01 25485 1 1 1 1 107 ARG HE 7.715 . 7.4 0.63 6.1707e-01 25485 1 1 1 1 107 ARG N 121.033 . 120.8 3.68 9.4952e-01 25485 1 1 1 1 107 ARG NE 116.853 A 84.63 1.68 5.4008e-82 25485 1 1 1 1 162 PRO C 173.463 . 176.75 1.51 2.9494e-02 25485 1 1 1 1 162 PRO CA 64.241 . 63.33 1.52 5.4894e-01 25485 1 1 1 1 162 PRO CB 31.251 . 31.85 1.18 6.1171e-01 25485 1 1 1 1 162 PRO CG 25.814 . 27.17 1.09 2.1349e-01 25485 1 1 1 1 162 PRO CD 49.046 . 50.32 0.99 1.9814e-01 25485 1 1 1 1 162 PRO HA 2.910 S 4.4 0.33 6.3272e-06 25485 1 1 1 1 162 PRO HB2 -0.316 A 2.08 0.35 7.6095e-12 25485 1 1 1 1 162 PRO HB3 0.543 S 2 0.36 5.1829e-05 25485 1 1 1 1 162 PRO HG2 1.048 . 1.93 0.31 4.4389e-03 25485 1 1 1 1 162 PRO HG3 1.071 . 1.9 0.33 1.2001e-02 25485 1 1 1 1 162 PRO HD2 2.975 . 3.65 0.35 5.3784e-02 25485 1 1 1 1 162 PRO HD3 3.479 . 3.61 0.39 7.3695e-01 25485 1 1 1 1 242 SER H 9.170 . 8.28 0.59 1.3143e-01 25485 1 1 1 1 242 SER N 135.650 A 116.28 3.52 3.7372e-08 25485 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 57 ARG CYS 0.41 25485 1 1 1 1 57 ARG ARG 0.39 25485 1 1 1 1 57 ARG LYS 0.12 25485 1 1 1 1 57 ARG LEU 0.04 25485 1 1 1 1 57 ARG GLY 0.02 25485 1 1 1 1 66 ARG LYS 0.56 25485 1 1 1 1 66 ARG CYS 0.37 25485 1 1 1 1 66 ARG ARG 0.05 25485 1 1 1 1 92 ARG CYS 0.46 25485 1 1 1 1 92 ARG GLY 0.45 25485 1 1 1 1 92 ARG ARG 0.06 25485 1 1 1 1 92 ARG LYS 0.01 25485 1 1 1 1 97 THR CYS 0.4 25485 1 1 1 1 97 THR ALA 0.25 25485 1 1 1 1 97 THR THR 0.18 25485 1 1 1 1 97 THR SER 0.15 25485 1 1 1 1 107 ARG CYS 0.46 25485 1 1 1 1 107 ARG ARG 0.4 25485 1 1 1 1 107 ARG GLY 0.09 25485 1 1 1 1 107 ARG LYS 0.03 25485 1 1 1 1 162 PRO PRO 0.67 25485 1 1 1 1 162 PRO CYS 0.31 25485 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25485 _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 25485 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25485 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25485 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25485 _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_