data_AVS_bmrb_pdb_report_16860 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16860 _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 33 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16860 1 1 1 1 38 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16860 1 1 1 2 1 PNS UNSUPPORTED . . . . . . . 16860 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 33 TRP C 171.9 . 176.1 1.89 2.6268e-02 16860 1 1 1 1 33 TRP CA 54.7 . 57.71 2.65 2.5602e-01 16860 1 1 1 1 33 TRP CB 29.9 . 30.16 2.19 9.0550e-01 16860 1 1 1 1 33 TRP CD1 121.8 . 126.16 1.76 1.3239e-02 16860 1 1 1 1 33 TRP CE3 121.0 . 120.38 1.5 6.7936e-01 16860 1 1 1 1 33 TRP CZ2 114.6 . 114.19 1.09 7.0681e-01 16860 1 1 1 1 33 TRP CZ3 119.6 . 121.57 1.76 2.6300e-01 16860 1 1 1 1 33 TRP CH2 122.8 . 123.75 1.34 4.7835e-01 16860 1 1 1 1 33 TRP H 7.68 . 8.35 0.84 4.2509e-01 16860 1 1 1 1 33 TRP HA 4.67 . 4.74 0.55 8.9872e-01 16860 1 1 1 1 33 TRP HB2 3.64 . 3.22 0.36 2.4334e-01 16860 1 1 1 1 33 TRP HB3 1.68 S 3.18 0.36 3.0909e-05 16860 1 1 1 1 33 TRP HD1 7.21 . 7.16 0.34 8.8309e-01 16860 1 1 1 1 33 TRP HE1 12.92 A 10.13 0.53 1.4084e-07 16860 1 1 1 1 33 TRP HE3 7.24 . 7.17 1.03 9.4582e-01 16860 1 1 1 1 33 TRP HZ2 7.62 . 7.14 0.89 5.8966e-01 16860 1 1 1 1 33 TRP HZ3 6.57 . 6.68 1.02 9.1412e-01 16860 1 1 1 1 33 TRP HH2 7.07 . 6.82 0.94 7.9027e-01 16860 1 1 1 1 33 TRP N 122.8 . 121.87 4.58 8.3909e-01 16860 1 1 1 1 33 TRP NE1 133.9 . 129.48 2.56 8.4246e-02 16860 1 1 1 1 38 HIS C 177.1 . 175.19 2.14 3.7211e-01 16860 1 1 1 1 38 HIS CA 60.1 . 56.37 2.4 1.2014e-01 16860 1 1 1 1 38 HIS CB 32.7 . 29.95 2.15 2.0087e-01 16860 1 1 1 1 38 HIS CD2 117.9 . 119.84 3.3 5.5661e-01 16860 1 1 1 1 38 HIS CE1 137.2 . 136.05 3.58 7.4804e-01 16860 1 1 1 1 38 HIS H 9.14 . 8.25 0.74 2.2909e-01 16860 1 1 1 1 38 HIS HA 4.71 . 4.62 0.51 8.5992e-01 16860 1 1 1 1 38 HIS HB2 3.62 . 3.12 0.43 2.4491e-01 16860 1 1 1 1 38 HIS HB3 3.38 . 3.11 0.45 5.4851e-01 16860 1 1 1 1 38 HIS HD2 7.12 . 7.08 0.5 9.3624e-01 16860 1 1 1 1 38 HIS HE1 7.80 . 8.08 0.57 6.2326e-01 16860 1 1 1 1 38 HIS HE2 11.10 . 10.43 3.11 8.2943e-01 16860 1 1 1 1 38 HIS N 123.5 . 119.44 4.52 3.6906e-01 16860 1 1 1 1 38 HIS ND1 254.0 A 190.74 22.84 5.6108e-03 16860 1 1 1 1 38 HIS NE2 162.4 . 179.81 13.86 2.0907e-01 16860 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 33 TRP TRP 0.99 16860 1 1 1 1 38 HIS HIS 0.53 16860 1 1 1 1 38 HIS TRP 0.46 16860 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16860 _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 16860 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16860 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16860 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16860 _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_