data_AVS_bmrb_pdb_report_15020 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15020 _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 15020 1 1 1 1 62 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15020 1 1 1 1 111 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15020 1 1 1 1 129 PHE Anomalous Consistent 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 15020 1 1 1 1 62 SER C 173.553 . 174.53 1.73 5.7225e-01 15020 1 1 1 1 62 SER CA 57.459 . 58.57 2.12 6.0024e-01 15020 1 1 1 1 62 SER CB 67.747 . 63.8 1.57 1.1937e-02 15020 1 1 1 1 62 SER H 8.340 . 8.29 0.62 9.3572e-01 15020 1 1 1 1 62 SER HA 6.412 M 4.51 0.43 9.7225e-06 15020 1 1 1 1 62 SER HB2 3.860 . 3.88 0.29 9.4502e-01 15020 1 1 1 1 62 SER HB3 3.860 . 3.87 0.31 9.7427e-01 15020 1 1 1 1 62 SER N 118.419 . 116.3 3.95 5.9164e-01 15020 1 1 1 1 111 GLN C 174.348 . 176.39 1.96 2.9749e-01 15020 1 1 1 1 111 GLN CA 53.839 . 56.62 2.19 2.0413e-01 15020 1 1 1 1 111 GLN CB 34.644 . 29.1 1.97 4.8897e-03 15020 1 1 1 1 111 GLN CG 34.644 . 33.72 1.1 4.0091e-01 15020 1 1 1 1 111 GLN H 8.773 . 8.22 0.62 3.7243e-01 15020 1 1 1 1 111 GLN HA 4.495 . 4.28 0.44 6.2510e-01 15020 1 1 1 1 111 GLN HB2 2.262 . 2.05 0.28 4.4896e-01 15020 1 1 1 1 111 GLN HB3 2.120 . 2.04 0.29 7.8265e-01 15020 1 1 1 1 111 GLN HG2 2.587 . 2.32 0.29 3.5721e-01 15020 1 1 1 1 111 GLN HG3 1.635 . 2.32 0.29 1.8173e-02 15020 1 1 1 1 111 GLN HE21 9.210 M 7.17 0.46 9.2165e-06 15020 1 1 1 1 111 GLN HE22 8.822 S 7.07 0.49 3.4955e-04 15020 1 1 1 1 111 GLN N 122.049 . 119.92 4.01 5.9547e-01 15020 1 1 1 1 111 GLN NE2 118.456 . 111.81 2.2 2.5202e-03 15020 1 1 1 1 129 PHE C 173.169 . 175.49 2.13 2.7586e-01 15020 1 1 1 1 129 PHE CA 56.869 . 58.25 2.73 6.1295e-01 15020 1 1 1 1 129 PHE CB 41.174 . 39.95 2.04 5.4851e-01 15020 1 1 1 1 129 PHE CD1 134.010 M 131.38 1.38 5.6677e-02 15020 1 1 1 1 129 PHE CE1 130.419 . 130.48 1.29 9.6228e-01 15020 1 1 1 1 129 PHE H 8.185 . 8.42 0.74 7.5081e-01 15020 1 1 1 1 129 PHE HA 4.724 . 4.62 0.58 8.5769e-01 15020 1 1 1 1 129 PHE HB2 3.713 . 2.99 0.37 5.0695e-02 15020 1 1 1 1 129 PHE HB3 2.655 . 2.97 0.38 4.0713e-01 15020 1 1 1 1 129 PHE HD1 6.918 . 6.91 0.82 9.9222e-01 15020 1 1 1 1 129 PHE HD2 6.918 . 6.89 0.86 9.7403e-01 15020 1 1 1 1 129 PHE HE1 7.328 . 6.95 0.82 6.4482e-01 15020 1 1 1 1 129 PHE HE2 7.328 . 6.94 0.86 6.5187e-01 15020 1 1 1 1 129 PHE N 114.733 . 120.69 4.18 1.5412e-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 15020 1 1 1 1 62 SER THR 0.76 15020 1 1 1 1 62 SER SER 0.23 15020 1 1 1 1 111 GLN CYS 0.71 15020 1 1 1 1 111 GLN MET 0.23 15020 1 1 1 1 111 GLN GLU 0.02 15020 1 1 1 1 111 GLN GLN 0.02 15020 1 1 1 1 129 PHE TYR 0.39 15020 1 1 1 1 129 PHE CYS 0.36 15020 1 1 1 1 129 PHE PHE 0.23 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15020 _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 15020 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 15020 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15020 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15020 _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_