data_AVS_bmrb_pdb_report_10122 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10122 _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 10122 1 1 1 1 40 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10122 1 1 1 1 46 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10122 1 1 1 1 56 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 10122 1 1 1 1 40 GLN C 175.322 . 176.39 1.96 5.8582e-01 10122 1 1 1 1 40 GLN CA 55.181 . 56.62 2.19 5.1113e-01 10122 1 1 1 1 40 GLN CB 31.671 . 29.1 1.97 1.9187e-01 10122 1 1 1 1 40 GLN CG 32.321 . 33.72 1.1 2.0344e-01 10122 1 1 1 1 40 GLN H 8.894 . 8.22 0.62 2.7699e-01 10122 1 1 1 1 40 GLN HA 4.564 . 4.28 0.44 5.1863e-01 10122 1 1 1 1 40 GLN HB2 1.611 . 2.05 0.28 1.1691e-01 10122 1 1 1 1 40 GLN HB3 1.683 . 2.04 0.29 2.1831e-01 10122 1 1 1 1 40 GLN HG2 1.265 S 2.32 0.29 2.7484e-04 10122 1 1 1 1 40 GLN HG3 -0.063 M 2.32 0.29 2.0824e-16 10122 1 1 1 1 40 GLN HE21 4.976 M 7.17 0.46 1.8462e-06 10122 1 1 1 1 40 GLN HE22 6.446 . 7.07 0.49 2.0285e-01 10122 1 1 1 1 40 GLN N 122.830 . 119.92 4.01 4.6803e-01 10122 1 1 1 1 40 GLN NE2 110.531 . 111.81 2.2 5.6100e-01 10122 1 1 1 1 46 PHE C 175.777 . 175.49 2.13 8.9282e-01 10122 1 1 1 1 46 PHE CA 54.829 . 58.25 2.73 2.1016e-01 10122 1 1 1 1 46 PHE CB 40.883 . 39.95 2.04 6.4742e-01 10122 1 1 1 1 46 PHE CD1 131.101 . 131.38 1.38 8.3978e-01 10122 1 1 1 1 46 PHE CD2 131.101 . 131.33 1.48 8.7703e-01 10122 1 1 1 1 46 PHE CE1 130.156 . 130.48 1.29 8.0169e-01 10122 1 1 1 1 46 PHE CE2 130.156 . 130.6 0.97 6.4714e-01 10122 1 1 1 1 46 PHE H 8.768 . 8.42 0.74 6.3816e-01 10122 1 1 1 1 46 PHE HA 4.686 . 4.62 0.58 9.0940e-01 10122 1 1 1 1 46 PHE HB2 2.064 . 2.99 0.37 1.2325e-02 10122 1 1 1 1 46 PHE HB3 0.305 M 2.97 0.38 2.3300e-12 10122 1 1 1 1 46 PHE HD1 5.751 . 6.91 0.82 1.5753e-01 10122 1 1 1 1 46 PHE HD2 5.751 . 6.89 0.86 1.8536e-01 10122 1 1 1 1 46 PHE HE1 7.084 . 6.95 0.82 8.7019e-01 10122 1 1 1 1 46 PHE HE2 7.084 . 6.94 0.86 8.6702e-01 10122 1 1 1 1 46 PHE N 122.273 . 120.69 4.18 7.0490e-01 10122 1 1 1 1 56 PHE C 170.012 . 175.49 2.13 1.0116e-02 10122 1 1 1 1 56 PHE CA 55.462 . 58.25 2.73 3.0714e-01 10122 1 1 1 1 56 PHE CB 38.746 . 39.95 2.04 5.5506e-01 10122 1 1 1 1 56 PHE CD1 134.089 M 131.38 1.38 4.9641e-02 10122 1 1 1 1 56 PHE CD2 134.089 . 131.33 1.48 6.2295e-02 10122 1 1 1 1 56 PHE CE1 129.540 . 130.48 1.29 4.6620e-01 10122 1 1 1 1 56 PHE CE2 129.540 . 130.6 0.97 2.7449e-01 10122 1 1 1 1 56 PHE CZ 127.665 . 129.11 1.68 3.8972e-01 10122 1 1 1 1 56 PHE H 9.602 . 8.42 0.74 1.1020e-01 10122 1 1 1 1 56 PHE HA 4.870 . 4.62 0.58 6.6644e-01 10122 1 1 1 1 56 PHE HB2 3.270 . 2.99 0.37 4.4920e-01 10122 1 1 1 1 56 PHE HB3 2.412 . 2.97 0.38 1.4199e-01 10122 1 1 1 1 56 PHE HD1 6.984 . 6.91 0.82 9.2809e-01 10122 1 1 1 1 56 PHE HD2 6.984 . 6.89 0.86 9.1296e-01 10122 1 1 1 1 56 PHE HE1 6.806 . 6.95 0.82 8.6060e-01 10122 1 1 1 1 56 PHE HE2 6.806 . 6.94 0.86 8.7618e-01 10122 1 1 1 1 56 PHE HZ 6.980 . 6.92 0.8 9.4021e-01 10122 1 1 1 1 56 PHE N 117.108 . 120.69 4.18 3.9148e-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 10122 1 1 1 1 40 GLN CYS 0.58 10122 1 1 1 1 40 GLN GLN 0.21 10122 1 1 1 1 40 GLN LYS 0.13 10122 1 1 1 1 40 GLN GLU 0.03 10122 1 1 1 1 40 GLN ARG 0.02 10122 1 1 1 1 46 PHE PHE 0.46 10122 1 1 1 1 46 PHE TYR 0.29 10122 1 1 1 1 46 PHE CYS 0.24 10122 1 1 1 1 56 PHE CYS 0.83 10122 1 1 1 1 56 PHE PHE 0.15 10122 1 1 1 1 56 PHE TYR 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10122 _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 10122 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 10122 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 10122 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10122 _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_