data_AVS_bmrb_pdb_report_4068 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4068 _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 4068 1 1 1 1 23 LEU Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CB > CG" 0.9976 4068 1 1 1 1 41 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4068 1 1 1 1 47 THR Anomalous Suspicious Consistent Consistent Anomalous 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 4068 1 1 1 1 23 LEU C 173.9 . 176.97 2.09 1.4186e-01 4068 1 1 1 1 23 LEU CA 55.13 . 55.65 2.21 8.1398e-01 4068 1 1 1 1 23 LEU CB 27.31 M 42.37 1.86 5.6436e-16 4068 1 1 1 1 23 LEU CG 45.3 M 26.77 1.25 1.0249e-49 4068 1 1 1 1 23 LEU CD1 25.68 . 24.73 1.71 5.7851e-01 4068 1 1 1 1 23 LEU CD2 26.22 . 24.1 1.78 2.3365e-01 4068 1 1 1 1 23 LEU H 8.5 . 8.22 0.65 6.6664e-01 4068 1 1 1 1 23 LEU HA 4.31 . 4.32 0.47 9.8303e-01 4068 1 1 1 1 23 LEU HB2 1.4 . 1.63 0.34 4.9874e-01 4068 1 1 1 1 23 LEU HG 0.98 . 1.54 0.33 8.9702e-02 4068 1 1 1 1 23 LEU HD1 0.49 . 0.77 0.27 2.9972e-01 4068 1 1 1 1 23 LEU HD2 0.42 . 0.76 0.28 2.2464e-01 4068 1 1 1 1 23 LEU N 119.1 . 121.98 4.07 4.7918e-01 4068 1 1 1 1 41 VAL C 181.47 M 175.69 2.03 4.4093e-03 4068 1 1 1 1 41 VAL CA 67.36 . 62.48 3.04 1.0844e-01 4068 1 1 1 1 41 VAL CB 31.94 . 32.66 1.91 7.0620e-01 4068 1 1 1 1 41 VAL CG1 21.32 . 21.38 1.53 9.6872e-01 4068 1 1 1 1 41 VAL CG2 22.68 . 21.31 1.76 4.3633e-01 4068 1 1 1 1 41 VAL H 8.59 . 8.29 0.71 6.7263e-01 4068 1 1 1 1 41 VAL HA 3.18 . 4.16 0.57 8.5560e-02 4068 1 1 1 1 41 VAL HB 2.04 . 1.99 0.33 8.7957e-01 4068 1 1 1 1 41 VAL HG1 0.74 . 0.84 0.27 7.1111e-01 4068 1 1 1 1 41 VAL HG2 -0.02 . 0.83 0.29 3.3784e-03 4068 1 1 1 1 41 VAL N 123.3 . 121.02 4.96 6.4575e-01 4068 1 1 1 1 47 THR C 174.53 . 174.6 1.8 9.6898e-01 4068 1 1 1 1 47 THR CA 70.08 M 62.15 2.72 3.5519e-03 4068 1 1 1 1 47 THR CB 63.08 S 69.64 1.7 1.1393e-04 4068 1 1 1 1 47 THR CG2 22.00 . 21.44 1.39 6.8704e-01 4068 1 1 1 1 47 THR H 7.58 . 8.27 0.62 2.6575e-01 4068 1 1 1 1 47 THR HA 4.25 . 4.48 0.5 6.4552e-01 4068 1 1 1 1 47 THR HB 4.38 . 4.17 0.37 5.7033e-01 4068 1 1 1 1 47 THR HG2 1.26 . 1.16 0.28 7.2098e-01 4068 1 1 1 1 47 THR N 110.3 . 115.7 5.05 2.8493e-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 4068 1 1 1 1 23 LEU GLY 0.64 4068 1 1 1 1 23 LEU CYS 0.31 4068 1 1 1 1 23 LEU ARG 0.04 4068 1 1 1 1 41 VAL VAL 0.97 4068 1 1 1 1 41 VAL CYS 0.02 4068 1 1 1 1 47 THR CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4068 _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 4068 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 4068 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4068 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4068 _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_