data_AVS_bmrb_pdb_report_5212 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5212 _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 5212 1 1 1 1 13 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5212 1 1 1 1 32 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5212 1 1 1 1 55 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5212 1 1 1 1 83 LEU 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 5212 1 1 1 1 13 ARG C 179.820 . 176.49 2.16 1.2315e-01 5212 1 1 1 1 13 ARG CA 59.209 . 56.95 2.41 3.4858e-01 5212 1 1 1 1 13 ARG CB 30.316 . 30.66 1.77 8.4590e-01 5212 1 1 1 1 13 ARG CG 26.565 . 27.31 1.65 6.5162e-01 5212 1 1 1 1 13 ARG CD 43.462 . 43.1 1.1 7.4209e-01 5212 1 1 1 1 13 ARG H 8.879 . 8.24 0.6 2.8688e-01 5212 1 1 1 1 13 ARG HA 3.813 . 4.27 0.44 2.9897e-01 5212 1 1 1 1 13 ARG HB2 1.887 . 1.79 0.28 7.2902e-01 5212 1 1 1 1 13 ARG HB3 2.037 . 1.78 0.28 3.5869e-01 5212 1 1 1 1 13 ARG HG2 1.549 . 1.58 0.27 9.0859e-01 5212 1 1 1 1 13 ARG HG3 1.636 . 1.58 0.27 8.3569e-01 5212 1 1 1 1 13 ARG HD2 3.318 . 3.13 0.23 4.1371e-01 5212 1 1 1 1 13 ARG HD3 3.318 . 3.13 0.22 3.9280e-01 5212 1 1 1 1 13 ARG HE 7.674 . 7.32 0.52 4.9602e-01 5212 1 1 1 1 13 ARG N 121.663 . 120.61 3.9 7.8716e-01 5212 1 1 1 1 13 ARG NE 142.665 M 89.8 12.83 3.7818e-05 5212 1 1 1 1 32 ARG C 174.054 . 176.49 2.16 2.5941e-01 5212 1 1 1 1 32 ARG CA 53.601 . 56.95 2.41 1.6464e-01 5212 1 1 1 1 32 ARG CB 33.833 . 30.66 1.77 7.3028e-02 5212 1 1 1 1 32 ARG CG 26.678 . 27.31 1.65 7.0170e-01 5212 1 1 1 1 32 ARG CD 42.729 . 43.1 1.1 7.3591e-01 5212 1 1 1 1 32 ARG H 8.989 . 8.24 0.6 2.1191e-01 5212 1 1 1 1 32 ARG HA 5.406 . 4.27 0.44 9.8281e-03 5212 1 1 1 1 32 ARG HB2 1.677 . 1.79 0.28 6.8653e-01 5212 1 1 1 1 32 ARG HB3 2.135 . 1.78 0.28 2.0485e-01 5212 1 1 1 1 32 ARG HG2 1.436 . 1.58 0.27 5.9380e-01 5212 1 1 1 1 32 ARG HG3 1.583 . 1.58 0.27 9.9113e-01 5212 1 1 1 1 32 ARG HD2 2.597 . 3.13 0.23 2.0482e-02 5212 1 1 1 1 32 ARG HD3 3.205 . 3.13 0.22 7.3317e-01 5212 1 1 1 1 32 ARG HE 8.258 . 7.32 0.52 7.1256e-02 5212 1 1 1 1 32 ARG N 119.531 . 120.61 3.9 7.8204e-01 5212 1 1 1 1 32 ARG NE 145.595 M 89.8 12.83 1.3689e-05 5212 1 1 1 1 55 ARG C 176.142 . 176.49 2.16 8.7201e-01 5212 1 1 1 1 55 ARG CA 58.087 . 56.95 2.41 6.3708e-01 5212 1 1 1 1 55 ARG CB 29.954 . 30.66 1.77 6.8999e-01 5212 1 1 1 1 55 ARG CG 30.156 . 27.31 1.65 8.4555e-02 5212 1 1 1 1 55 ARG CD 43.505 . 43.1 1.1 7.1274e-01 5212 1 1 1 1 55 ARG H 9.729 . 8.24 0.6 1.3077e-02 5212 1 1 1 1 55 ARG HA 5.165 . 4.27 0.44 4.1942e-02 5212 1 1 1 1 55 ARG HB2 1.725 . 1.79 0.28 8.1643e-01 5212 1 1 1 1 55 ARG HB3 2.045 . 1.78 0.28 3.4393e-01 5212 1 1 1 1 55 ARG HG2 1.920 . 1.58 0.27 2.0794e-01 5212 1 1 1 1 55 ARG HG3 2.127 . 1.58 0.27 4.2772e-02 5212 1 1 1 1 55 ARG HD2 3.035 . 3.13 0.23 6.7957e-01 5212 1 1 1 1 55 ARG HD3 3.304 . 3.13 0.22 4.2900e-01 5212 1 1 1 1 55 ARG HE 8.083 . 7.32 0.52 1.4229e-01 5212 1 1 1 1 55 ARG N 126.007 . 120.61 3.9 1.6641e-01 5212 1 1 1 1 55 ARG NE 145.528 M 89.8 12.83 1.4019e-05 5212 1 1 1 1 83 LEU C 176.369 . 176.97 2.09 7.7368e-01 5212 1 1 1 1 83 LEU CA 58.103 . 55.65 2.21 2.6702e-01 5212 1 1 1 1 83 LEU CB 41.658 . 42.37 1.86 7.0187e-01 5212 1 1 1 1 83 LEU CG 26.703 . 26.77 1.25 9.5725e-01 5212 1 1 1 1 83 LEU CD1 28.142 . 24.73 1.71 4.6008e-02 5212 1 1 1 1 83 LEU CD2 24.469 . 24.1 1.78 8.3577e-01 5212 1 1 1 1 83 LEU H 6.780 . 8.22 0.65 2.6734e-02 5212 1 1 1 1 83 LEU HA 1.877 M 4.32 0.47 2.0158e-07 5212 1 1 1 1 83 LEU HB2 1.615 . 1.63 0.34 9.6481e-01 5212 1 1 1 1 83 LEU HB3 0.893 . 1.57 0.36 6.0033e-02 5212 1 1 1 1 83 LEU HG 1.042 . 1.54 0.33 1.3128e-01 5212 1 1 1 1 83 LEU HD1 0.805 . 0.77 0.27 8.9686e-01 5212 1 1 1 1 83 LEU HD2 0.347 . 0.76 0.28 1.4021e-01 5212 1 1 1 1 83 LEU N 125.417 . 121.98 4.07 3.9841e-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 5212 1 1 1 1 13 ARG ARG 0.44 5212 1 1 1 1 13 ARG CYS 0.37 5212 1 1 1 1 13 ARG GLY 0.09 5212 1 1 1 1 13 ARG LYS 0.07 5212 1 1 1 1 32 ARG CYS 0.47 5212 1 1 1 1 32 ARG LYS 0.24 5212 1 1 1 1 32 ARG ARG 0.22 5212 1 1 1 1 32 ARG GLY 0.05 5212 1 1 1 1 55 ARG CYS 0.48 5212 1 1 1 1 55 ARG ARG 0.28 5212 1 1 1 1 55 ARG GLY 0.11 5212 1 1 1 1 55 ARG LYS 0.11 5212 1 1 1 1 83 LEU CYS 0.42 5212 1 1 1 1 83 LEU ARG 0.25 5212 1 1 1 1 83 LEU LEU 0.23 5212 1 1 1 1 83 LEU LYS 0.07 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5212 _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 5212 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 5212 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5212 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5212 _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_