data_AVS_bmrb_pdb_report_17736 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17736 _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 36 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17736 1 1 1 1 41 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17736 1 1 1 1 91 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17736 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 36 THR C 171.9 . 174.6 1.8 1.3361e-01 17736 1 1 1 1 36 THR CA 61.5 . 62.15 2.72 8.1113e-01 17736 1 1 1 1 36 THR CB 70.1 . 69.64 1.7 7.8671e-01 17736 1 1 1 1 36 THR CG2 21.7 . 21.44 1.39 8.5162e-01 17736 1 1 1 1 36 THR H 6.74 . 8.27 0.62 1.3597e-02 17736 1 1 1 1 36 THR HA 3.13 . 4.48 0.5 6.9339e-03 17736 1 1 1 1 36 THR HB 1.88 S 4.17 0.37 6.0474e-10 17736 1 1 1 1 36 THR HG1 6.18 . 4.4 1.92 3.5388e-01 17736 1 1 1 1 36 THR HG21 -0.94 A 1.16 0.28 6.3818e-14 17736 1 1 1 1 36 THR HG22 -0.94 A 1.16 0.28 6.3818e-14 17736 1 1 1 1 36 THR HG23 -0.94 A 1.16 0.28 6.3818e-14 17736 1 1 1 1 36 THR N 104.6 . 115.7 5.05 2.7948e-02 17736 1 1 1 1 41 LEU C 179.0 . 176.97 2.09 3.3140e-01 17736 1 1 1 1 41 LEU CA 58.5 . 55.65 2.21 1.9719e-01 17736 1 1 1 1 41 LEU CB 43.0 . 42.37 1.86 7.3483e-01 17736 1 1 1 1 41 LEU CG 26.4 . 26.77 1.25 7.6723e-01 17736 1 1 1 1 41 LEU CD1 22.2 . 24.73 1.71 1.3900e-01 17736 1 1 1 1 41 LEU CD2 24.1 . 24.1 1.78 1.0000e+00 17736 1 1 1 1 41 LEU H 8.38 . 8.22 0.65 8.0556e-01 17736 1 1 1 1 41 LEU HA 3.52 . 4.32 0.47 8.8731e-02 17736 1 1 1 1 41 LEU HB2 0.61 . 1.63 0.34 2.6998e-03 17736 1 1 1 1 41 LEU HB3 1.14 . 1.57 0.36 2.3230e-01 17736 1 1 1 1 41 LEU HG 0.94 . 1.54 0.33 6.9037e-02 17736 1 1 1 1 41 LEU HD11 -1.24 A 0.77 0.27 9.7353e-14 17736 1 1 1 1 41 LEU HD12 -1.24 A 0.77 0.27 9.7353e-14 17736 1 1 1 1 41 LEU HD13 -1.24 A 0.77 0.27 9.7353e-14 17736 1 1 1 1 41 LEU HD21 -0.10 . 0.76 0.28 2.1304e-03 17736 1 1 1 1 41 LEU HD22 -0.10 . 0.76 0.28 2.1304e-03 17736 1 1 1 1 41 LEU HD23 -0.10 . 0.76 0.28 2.1304e-03 17736 1 1 1 1 41 LEU N 123.4 . 121.98 4.07 7.2717e-01 17736 1 1 1 1 91 ARG C 175.5 . 176.49 2.16 6.4671e-01 17736 1 1 1 1 91 ARG CA 56.0 . 56.95 2.41 6.9344e-01 17736 1 1 1 1 91 ARG CB 35.1 . 30.66 1.77 1.2125e-02 17736 1 1 1 1 91 ARG CG 27.5 . 27.31 1.65 9.0833e-01 17736 1 1 1 1 91 ARG CD 44.5 . 43.1 1.1 2.0311e-01 17736 1 1 1 1 91 ARG H 8.37 . 8.24 0.6 8.2847e-01 17736 1 1 1 1 91 ARG HA 6.28 A 4.27 0.44 4.9197e-06 17736 1 1 1 1 91 ARG HB2 1.67 . 1.79 0.28 6.6823e-01 17736 1 1 1 1 91 ARG HB3 2.27 . 1.78 0.28 8.0118e-02 17736 1 1 1 1 91 ARG HG2 1.31 . 1.58 0.27 3.1731e-01 17736 1 1 1 1 91 ARG HG3 1.99 . 1.58 0.27 1.2888e-01 17736 1 1 1 1 91 ARG HD2 2.99 . 3.13 0.23 5.4273e-01 17736 1 1 1 1 91 ARG HD3 3.14 . 3.13 0.22 9.6375e-01 17736 1 1 1 1 91 ARG HE 8.01 . 7.32 0.52 1.8453e-01 17736 1 1 1 1 91 ARG N 123.7 . 120.61 3.9 4.2818e-01 17736 1 1 1 1 91 ARG NE 86.1 . 89.8 12.83 7.7305e-01 17736 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 36 THR THR 0.91 17736 1 1 1 1 36 THR CYS 0.08 17736 1 1 1 1 41 LEU LEU 0.45 17736 1 1 1 1 41 LEU CYS 0.41 17736 1 1 1 1 41 LEU GLY 0.08 17736 1 1 1 1 41 LEU ARG 0.03 17736 1 1 1 1 91 ARG CYS 0.56 17736 1 1 1 1 91 ARG GLY 0.35 17736 1 1 1 1 91 ARG ARG 0.05 17736 1 1 1 1 91 ARG LYS 0.02 17736 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17736 _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.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 17736 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17736 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17736 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17736 _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_