data_AVS_bmrb_pdb_report_10099 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10099 _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 10099 1 1 1 1 36 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 10099 1 1 1 1 54 PHE Anomalous Consistent Consistent Anomalous Consistent 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 10099 1 1 1 1 36 TRP C 172.632 . 176.1 1.89 6.6518e-02 10099 1 1 1 1 36 TRP CA 56.717 . 57.71 2.65 7.0787e-01 10099 1 1 1 1 36 TRP CB 30.501 . 30.16 2.19 8.7626e-01 10099 1 1 1 1 36 TRP CD1 124.408 . 126.16 1.76 3.1952e-01 10099 1 1 1 1 36 TRP CE3 119.895 . 120.38 1.5 7.4644e-01 10099 1 1 1 1 36 TRP CZ2 115.215 . 114.19 1.09 3.4703e-01 10099 1 1 1 1 36 TRP CZ3 121.377 . 121.57 1.76 9.1268e-01 10099 1 1 1 1 36 TRP CH2 123.783 . 123.75 1.34 9.8035e-01 10099 1 1 1 1 36 TRP H 8.050 . 8.35 0.84 7.2098e-01 10099 1 1 1 1 36 TRP HA 4.970 . 4.74 0.55 6.7581e-01 10099 1 1 1 1 36 TRP HB2 3.146 . 3.22 0.36 8.3714e-01 10099 1 1 1 1 36 TRP HB3 3.032 . 3.18 0.36 6.8099e-01 10099 1 1 1 1 36 TRP HD1 6.354 . 7.16 0.34 1.7760e-02 10099 1 1 1 1 36 TRP HE1 5.642 M 10.13 0.53 2.4980e-17 10099 1 1 1 1 36 TRP HE3 6.832 . 7.17 1.03 7.4279e-01 10099 1 1 1 1 36 TRP HZ2 6.890 . 7.14 0.89 7.7879e-01 10099 1 1 1 1 36 TRP HH2 6.667 . 6.82 0.94 8.7070e-01 10099 1 1 1 1 36 TRP N 123.941 . 121.87 4.58 6.5114e-01 10099 1 1 1 1 36 TRP NE1 122.836 . 129.48 2.56 9.4505e-03 10099 1 1 1 1 54 PHE C 174.210 . 175.49 2.13 5.4788e-01 10099 1 1 1 1 54 PHE CA 55.944 . 58.25 2.73 3.9828e-01 10099 1 1 1 1 54 PHE CB 41.027 . 39.95 2.04 5.9754e-01 10099 1 1 1 1 54 PHE CD1 130.684 . 131.38 1.38 6.1402e-01 10099 1 1 1 1 54 PHE CD2 130.684 . 131.33 1.48 6.6248e-01 10099 1 1 1 1 54 PHE CE1 130.618 . 130.48 1.29 9.1481e-01 10099 1 1 1 1 54 PHE CE2 130.618 . 130.6 0.97 9.8519e-01 10099 1 1 1 1 54 PHE CZ 129.365 . 129.11 1.68 8.7936e-01 10099 1 1 1 1 54 PHE H 8.803 . 8.42 0.74 6.0476e-01 10099 1 1 1 1 54 PHE HA 4.194 . 4.62 0.58 4.6265e-01 10099 1 1 1 1 54 PHE HB2 1.394 S 2.99 0.37 1.6068e-05 10099 1 1 1 1 54 PHE HB3 0.088 M 2.97 0.38 3.3452e-14 10099 1 1 1 1 54 PHE HD1 6.000 . 6.91 0.82 2.6710e-01 10099 1 1 1 1 54 PHE HD2 6.000 . 6.89 0.86 3.0072e-01 10099 1 1 1 1 54 PHE HE1 6.928 . 6.95 0.82 9.7860e-01 10099 1 1 1 1 54 PHE HE2 6.928 . 6.94 0.86 9.8887e-01 10099 1 1 1 1 54 PHE HZ 7.086 . 6.92 0.8 8.3562e-01 10099 1 1 1 1 54 PHE N 124.325 . 120.69 4.18 3.8451e-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 10099 1 1 1 1 36 TRP TRP 0.98 10099 1 1 1 1 36 TRP HIS 0.01 10099 1 1 1 1 54 PHE PHE 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10099 _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 10099 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 10099 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 10099 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10099 _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_