data_AVS_bmrb_pdb_report_18152 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18152 _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 32 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 18152 1 1 1 1 86 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 18152 1 1 1 1 93 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 18152 1 1 1 1 127 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 18152 1 1 1 1 135 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 18152 1 1 1 1 145 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 18152 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 32 TRP C 175.194 . 176.12 2.01 6.4502e-01 18152 1 1 1 1 32 TRP CA 57.396 . 57.66 2.58 9.1850e-01 18152 1 1 1 1 32 TRP CB 29.670 . 30.01 2.01 8.6568e-01 18152 1 1 1 1 32 TRP CD1 123.380 . 126.51 1.83 8.7195e-02 18152 1 1 1 1 32 TRP CE3 112.995 S 120.43 1.79 3.2724e-05 18152 1 1 1 1 32 TRP CZ2 105.280 A 114.26 1.12 1.0761e-15 18152 1 1 1 1 32 TRP CZ3 115.854 S 121.35 1.53 3.2795e-04 18152 1 1 1 1 32 TRP CH2 119.217 . 123.86 1.42 1.0765e-03 18152 1 1 1 1 32 TRP H 9.007 . 8.29 0.79 3.6409e-01 18152 1 1 1 1 32 TRP HA 4.583 . 4.68 0.53 8.5478e-01 18152 1 1 1 1 32 TRP HB2 3.699 . 3.19 0.35 1.4587e-01 18152 1 1 1 1 32 TRP HB3 2.999 . 3.12 0.36 7.3679e-01 18152 1 1 1 1 32 TRP HD1 6.586 . 7.14 0.36 1.2383e-01 18152 1 1 1 1 32 TRP HE1 10.176 . 10.08 0.66 8.8435e-01 18152 1 1 1 1 32 TRP HE3 7.339 . 7.31 0.41 9.4361e-01 18152 1 1 1 1 32 TRP HZ2 7.514 . 7.28 0.33 4.7827e-01 18152 1 1 1 1 32 TRP HZ3 7.001 . 6.86 0.4 7.2446e-01 18152 1 1 1 1 32 TRP HH2 7.112 . 6.98 0.39 7.3502e-01 18152 1 1 1 1 32 TRP N 121.993 . 121.68 4.18 9.4031e-01 18152 1 1 1 1 86 TYR C 174.077 . 175.4 1.99 5.0616e-01 18152 1 1 1 1 86 TYR CA 57.516 . 58.13 2.51 8.0675e-01 18152 1 1 1 1 86 TYR CB 41.720 . 39.32 2.16 2.6652e-01 18152 1 1 1 1 86 TYR CD2 136.106 . 132.73 1.3 9.4063e-03 18152 1 1 1 1 86 TYR CE2 108.838 A 117.9 1.18 1.5951e-14 18152 1 1 1 1 86 TYR H 9.056 . 8.32 0.73 3.1335e-01 18152 1 1 1 1 86 TYR HA 4.825 . 4.63 0.56 7.2768e-01 18152 1 1 1 1 86 TYR HB2 2.958 . 2.91 0.37 8.9678e-01 18152 1 1 1 1 86 TYR HB3 2.828 . 2.84 0.39 9.7545e-01 18152 1 1 1 1 86 TYR HD2 7.249 . 6.93 0.3 2.8763e-01 18152 1 1 1 1 86 TYR HE2 6.878 . 6.71 0.23 4.6512e-01 18152 1 1 1 1 86 TYR N 125.299 . 120.52 4.2 2.5518e-01 18152 1 1 1 1 93 TYR C 174.846 . 175.4 1.99 7.8071e-01 18152 1 1 1 1 93 TYR CA 55.804 . 58.13 2.51 3.5409e-01 18152 1 1 1 1 93 TYR CB 42.627 . 39.32 2.16 1.2576e-01 18152 1 1 1 1 93 TYR CD2 134.739 . 132.73 1.3 1.2225e-01 18152 1 1 1 1 93 TYR CE2 135.823 A 117.9 1.18 4.1836e-52 18152 1 1 1 1 93 TYR H 9.381 . 8.32 0.73 1.4611e-01 18152 1 1 1 1 93 TYR HA 5.431 . 4.63 0.56 1.5261e-01 18152 1 1 1 1 93 TYR HB2 2.617 . 2.91 0.37 4.2842e-01 18152 1 1 1 1 93 TYR HB3 2.569 . 2.84 0.39 4.8714e-01 18152 1 1 1 1 93 TYR HD2 6.724 . 6.93 0.3 4.9229e-01 18152 1 1 1 1 93 TYR HE2 6.503 . 6.71 0.23 3.6812e-01 18152 1 1 1 1 93 TYR N 122.946 . 120.52 4.2 5.6352e-01 18152 1 1 1 1 127 TYR C 175.022 . 175.4 1.99 8.4935e-01 18152 1 1 1 1 127 TYR CA 58.734 . 58.13 2.51 8.0984e-01 18152 1 1 1 1 127 TYR CB 39.330 . 39.32 2.16 9.9631e-01 18152 1 1 1 1 127 TYR CD2 131.860 . 132.73 1.3 5.0335e-01 18152 1 1 1 1 127 TYR CE2 109.619 A 117.9 1.18 2.2539e-12 18152 1 1 1 1 127 TYR H 7.196 . 8.32 0.73 1.2363e-01 18152 1 1 1 1 127 TYR HA 3.947 . 4.63 0.56 2.2260e-01 18152 1 1 1 1 127 TYR HB2 2.765 . 2.91 0.37 6.9514e-01 18152 1 1 1 1 127 TYR HB3 2.690 . 2.84 0.39 7.0052e-01 18152 1 1 1 1 127 TYR HD1 6.743 . 6.93 0.3 5.3307e-01 18152 1 1 1 1 127 TYR HD2 6.743 . 6.93 0.3 5.3307e-01 18152 1 1 1 1 127 TYR HE1 6.595 . 6.7 0.23 6.4801e-01 18152 1 1 1 1 127 TYR HE2 6.595 . 6.71 0.23 6.1707e-01 18152 1 1 1 1 127 TYR N 121.170 . 120.52 4.2 8.7701e-01 18152 1 1 1 1 135 TYR C 173.811 . 175.4 1.99 4.2459e-01 18152 1 1 1 1 135 TYR CA 57.419 . 58.13 2.51 7.7697e-01 18152 1 1 1 1 135 TYR CB 40.515 . 39.32 2.16 5.8010e-01 18152 1 1 1 1 135 TYR CD2 135.557 . 132.73 1.3 2.9659e-02 18152 1 1 1 1 135 TYR CE2 106.548 A 117.9 1.18 6.5615e-22 18152 1 1 1 1 135 TYR H 8.867 . 8.32 0.73 4.5367e-01 18152 1 1 1 1 135 TYR HA 4.037 . 4.63 0.56 2.8963e-01 18152 1 1 1 1 135 TYR HB2 3.063 . 2.91 0.37 6.7923e-01 18152 1 1 1 1 135 TYR HB3 2.169 . 2.84 0.39 8.5339e-02 18152 1 1 1 1 135 TYR HD1 6.388 . 6.93 0.3 7.0814e-02 18152 1 1 1 1 135 TYR HD2 6.388 . 6.93 0.3 7.0814e-02 18152 1 1 1 1 135 TYR HE1 6.453 . 6.7 0.23 2.8286e-01 18152 1 1 1 1 135 TYR HE2 6.453 . 6.71 0.23 2.6383e-01 18152 1 1 1 1 135 TYR N 127.342 . 120.52 4.2 1.0431e-01 18152 1 1 1 1 145 TYR C 174.580 . 175.4 1.99 6.8029e-01 18152 1 1 1 1 145 TYR CA 56.413 . 58.13 2.51 4.9394e-01 18152 1 1 1 1 145 TYR CB 40.096 . 39.32 2.16 7.1940e-01 18152 1 1 1 1 145 TYR CD2 136.380 . 132.73 1.3 4.9898e-03 18152 1 1 1 1 145 TYR CE2 107.907 A 117.9 1.18 2.4827e-17 18152 1 1 1 1 145 TYR H 8.374 . 8.32 0.73 9.4103e-01 18152 1 1 1 1 145 TYR HA 4.755 . 4.63 0.56 8.2337e-01 18152 1 1 1 1 145 TYR HB2 3.062 . 2.91 0.37 6.8121e-01 18152 1 1 1 1 145 TYR HB3 2.815 . 2.84 0.39 9.4889e-01 18152 1 1 1 1 145 TYR HD1 6.896 . 6.93 0.3 9.0977e-01 18152 1 1 1 1 145 TYR HD2 6.896 . 6.93 0.3 9.0977e-01 18152 1 1 1 1 145 TYR HE1 6.645 . 6.7 0.23 8.1100e-01 18152 1 1 1 1 145 TYR HE2 6.645 . 6.71 0.23 7.7748e-01 18152 1 1 1 1 145 TYR N 119.351 . 120.52 4.2 7.8076e-01 18152 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 32 TRP CYS 0.99 18152 1 1 1 1 86 TYR PHE 0.61 18152 1 1 1 1 86 TYR CYS 0.32 18152 1 1 1 1 86 TYR TYR 0.04 18152 1 1 1 1 93 TYR CYS 0.37 18152 1 1 1 1 93 TYR TYR 0.27 18152 1 1 1 1 93 TYR PHE 0.26 18152 1 1 1 1 93 TYR GLY 0.08 18152 1 1 1 1 127 TYR PHE 0.4 18152 1 1 1 1 127 TYR TYR 0.38 18152 1 1 1 1 127 TYR CYS 0.21 18152 1 1 1 1 135 TYR PHE 0.49 18152 1 1 1 1 135 TYR CYS 0.35 18152 1 1 1 1 135 TYR TYR 0.14 18152 1 1 1 1 145 TYR PHE 0.62 18152 1 1 1 1 145 TYR CYS 0.34 18152 1 1 1 1 145 TYR TYR 0.03 18152 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18152 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 18152 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18152 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18152 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18152 _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_