data_AVS_bmrb_pdb_report_11055 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11055 _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 1 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11055 1 1 1 1 24 PHE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CA > CB" 0.9994 11055 1 1 1 1 76 HIS Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . 11055 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 1 TRP CD1 129.900 A 126.16 1.76 3.3587e-02 11055 1 1 1 1 1 TRP CE3 121.400 . 120.38 1.5 4.9650e-01 11055 1 1 1 1 1 TRP CZ2 115.300 . 114.19 1.09 3.0851e-01 11055 1 1 1 1 1 TRP CZ3 121.600 . 121.57 1.76 9.8640e-01 11055 1 1 1 1 1 TRP CH2 124.300 . 123.75 1.34 6.8148e-01 11055 1 1 1 1 1 TRP HB2 3.240 . 3.22 0.36 9.5570e-01 11055 1 1 1 1 1 TRP HB3 2.980 . 3.18 0.36 5.7851e-01 11055 1 1 1 1 1 TRP HD1 7.380 . 7.16 0.34 5.1759e-01 11055 1 1 1 1 1 TRP HE1 10.620 . 10.13 0.53 3.5521e-01 11055 1 1 1 1 1 TRP HE3 6.650 . 7.17 1.03 6.1366e-01 11055 1 1 1 1 1 TRP HZ2 7.390 . 7.14 0.89 7.7879e-01 11055 1 1 1 1 1 TRP HZ3 7.350 . 6.68 1.02 5.1127e-01 11055 1 1 1 1 1 TRP HH2 6.650 . 6.82 0.94 8.5648e-01 11055 1 1 1 1 1 TRP NE1 130.790 . 129.48 2.56 6.0885e-01 11055 1 1 1 1 24 PHE CA 55.490 . 58.25 2.73 3.1202e-01 11055 1 1 1 1 24 PHE CB 137.000 A 39.95 2.04 0.0000e+00 11055 1 1 1 1 24 PHE H 7.360 . 8.42 0.74 1.5202e-01 11055 1 1 1 1 24 PHE HA 6.100 . 4.62 0.58 1.0719e-02 11055 1 1 1 1 24 PHE HB2 3.150 . 2.99 0.37 6.6543e-01 11055 1 1 1 1 24 PHE HB3 3.150 . 2.97 0.38 6.3572e-01 11055 1 1 1 1 24 PHE HD1 6.630 . 6.91 0.82 7.3275e-01 11055 1 1 1 1 24 PHE HD2 6.630 . 6.89 0.86 7.6240e-01 11055 1 1 1 1 24 PHE HE1 7.050 . 6.95 0.82 9.0294e-01 11055 1 1 1 1 24 PHE HE2 7.050 . 6.94 0.86 8.9822e-01 11055 1 1 1 1 24 PHE HZ 7.290 . 6.92 0.8 6.4372e-01 11055 1 1 1 1 24 PHE N 118.250 . 120.69 4.18 5.5940e-01 11055 1 1 1 1 76 HIS CA 104.400 A 56.37 2.4 0.0000e+00 11055 1 1 1 1 76 HIS HA 5.170 . 4.62 0.51 2.8084e-01 11055 1 1 1 1 76 HIS HB2 2.644 . 3.12 0.43 2.6830e-01 11055 1 1 1 1 76 HIS HB3 2.667 . 3.11 0.45 3.2490e-01 11055 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 1 TRP TRP 0.99 11055 1 1 1 1 24 PHE HIS 0.55 11055 1 1 1 1 24 PHE TRP 0.42 11055 1 1 1 1 24 PHE TYR 0.02 11055 1 1 1 1 76 HIS TRP 0.99 11055 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11055 _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 11055 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11055 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11055 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11055 _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_