data_AVS_bmrb_pdb_report_15938 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15938 _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 17 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15938 1 1 1 1 30 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15938 1 1 1 1 43 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15938 1 1 1 1 46 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15938 1 1 1 1 48 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15938 1 1 1 1 62 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15938 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 17 TRP CA 57.229 . 57.71 2.65 8.5597e-01 15938 1 1 1 1 17 TRP CB 25.612 . 30.16 2.19 3.7828e-02 15938 1 1 1 1 17 TRP CD1 123.668 . 126.16 1.76 1.5680e-01 15938 1 1 1 1 17 TRP CE3 117.681 . 120.38 1.5 7.1966e-02 15938 1 1 1 1 17 TRP CZ2 111.027 A 114.19 1.09 3.7098e-03 15938 1 1 1 1 17 TRP CZ3 118.807 . 121.57 1.76 1.1644e-01 15938 1 1 1 1 17 TRP CH2 121.519 . 123.75 1.34 9.5928e-02 15938 1 1 1 1 17 TRP H 8.08175 . 8.35 0.84 7.4946e-01 15938 1 1 1 1 17 TRP HA 4.12375 . 4.74 0.55 2.6252e-01 15938 1 1 1 1 17 TRP HB2 3.2835 . 3.22 0.36 8.5999e-01 15938 1 1 1 1 17 TRP HB3 3.12275 . 3.18 0.36 8.7365e-01 15938 1 1 1 1 17 TRP HD1 7.03225 . 7.16 0.34 7.0711e-01 15938 1 1 1 1 17 TRP HE1 9.922 . 10.13 0.53 6.9472e-01 15938 1 1 1 1 17 TRP HE3 7.459 . 7.17 1.03 7.7903e-01 15938 1 1 1 1 17 TRP HZ2 7.2165 . 7.14 0.89 9.3150e-01 15938 1 1 1 1 17 TRP HZ3 6.877 . 6.68 1.02 8.4685e-01 15938 1 1 1 1 17 TRP HH2 6.96675 . 6.82 0.94 8.7594e-01 15938 1 1 1 1 17 TRP N 120.589 . 121.87 4.58 7.7971e-01 15938 1 1 1 1 17 TRP NE1 129.314 . 129.48 2.56 9.4830e-01 15938 1 1 1 1 30 TRP CA 55.988 . 57.71 2.65 5.1581e-01 15938 1 1 1 1 30 TRP CB 27.757 . 30.16 2.19 2.7253e-01 15938 1 1 1 1 30 TRP CD1 123.924 . 126.16 1.76 2.0392e-01 15938 1 1 1 1 30 TRP CE3 113.872 A 120.38 1.5 1.4335e-05 15938 1 1 1 1 30 TRP CZ2 111.744 . 114.19 1.09 2.4830e-02 15938 1 1 1 1 30 TRP CZ3 118.667 . 121.57 1.76 9.9059e-02 15938 1 1 1 1 30 TRP CH2 121.417 . 123.75 1.34 8.1676e-02 15938 1 1 1 1 30 TRP H 9.2185 . 8.35 0.84 3.0117e-01 15938 1 1 1 1 30 TRP HA 3.63675 . 4.74 0.55 4.4866e-02 15938 1 1 1 1 30 TRP HB2 3.18025 . 3.22 0.36 9.1208e-01 15938 1 1 1 1 30 TRP HB3 2.96425 . 3.18 0.36 5.4897e-01 15938 1 1 1 1 30 TRP HD1 6.98875 . 7.16 0.34 6.1449e-01 15938 1 1 1 1 30 TRP HE1 9.9725 . 10.13 0.53 7.6634e-01 15938 1 1 1 1 30 TRP HE3 6.1895 . 7.17 1.03 3.4113e-01 15938 1 1 1 1 30 TRP HZ2 7.23125 . 7.14 0.89 9.1834e-01 15938 1 1 1 1 30 TRP HZ3 6.5695 . 6.68 1.02 9.1373e-01 15938 1 1 1 1 30 TRP HH2 7.021 . 6.82 0.94 8.3068e-01 15938 1 1 1 1 30 TRP N 122.308 . 121.87 4.58 9.2381e-01 15938 1 1 1 1 30 TRP NE1 128.319 . 129.48 2.56 6.5018e-01 15938 1 1 1 1 43 TYR CA 58.438 . 58.02 2.64 8.7419e-01 15938 1 1 1 1 43 TYR CB 37.812 . 39.16 2.23 5.4552e-01 15938 1 1 1 1 43 TYR CD2 130.373 . 132.26 1.99 3.4301e-01 15938 1 1 1 1 43 TYR CE2 114.866 A 117.91 2.6 2.4169e-01 15938 1 1 1 1 43 TYR H 7.1375 . 8.37 0.75 1.0031e-01 15938 1 1 1 1 43 TYR HA 4.19225 . 4.63 0.56 4.3439e-01 15938 1 1 1 1 43 TYR HB2 3.247 . 2.91 0.37 3.6240e-01 15938 1 1 1 1 43 TYR HB3 2.91375 . 2.91 0.37 9.9191e-01 15938 1 1 1 1 43 TYR HD1 6.916 . 6.87 0.65 9.4358e-01 15938 1 1 1 1 43 TYR HD2 6.916 . 6.86 0.68 9.3437e-01 15938 1 1 1 1 43 TYR HE1 6.5445 . 6.64 0.58 8.6922e-01 15938 1 1 1 1 43 TYR HE2 6.5445 . 6.63 0.61 8.8853e-01 15938 1 1 1 1 43 TYR N 118.651 . 120.79 4.69 6.4833e-01 15938 1 1 1 1 46 TYR CA 60.316 . 58.02 2.64 3.8447e-01 15938 1 1 1 1 46 TYR CB 36.452 . 39.16 2.23 2.2461e-01 15938 1 1 1 1 46 TYR CD2 128.786 . 132.26 1.99 8.0858e-02 15938 1 1 1 1 46 TYR CE2 114.405 A 117.91 2.6 1.7763e-01 15938 1 1 1 1 46 TYR H 6.841 . 8.37 0.75 4.1483e-02 15938 1 1 1 1 46 TYR HA 3.77475 . 4.63 0.56 1.2670e-01 15938 1 1 1 1 46 TYR HB2 2.84325 . 2.91 0.37 8.5683e-01 15938 1 1 1 1 46 TYR HB3 2.305 . 2.91 0.37 1.0202e-01 15938 1 1 1 1 46 TYR HD1 6.0725 . 6.87 0.65 2.1985e-01 15938 1 1 1 1 46 TYR HD2 6.0725 . 6.86 0.68 2.4683e-01 15938 1 1 1 1 46 TYR HE1 6.129 . 6.64 0.58 3.7830e-01 15938 1 1 1 1 46 TYR HE2 6.129 . 6.63 0.61 4.1147e-01 15938 1 1 1 1 46 TYR N 118.500 . 120.79 4.69 6.2536e-01 15938 1 1 1 1 48 TYR CA 58.622 . 58.02 2.64 8.1962e-01 15938 1 1 1 1 48 TYR CB 35.775 . 39.16 2.23 1.2903e-01 15938 1 1 1 1 48 TYR CD2 130.015 . 132.26 1.99 2.5926e-01 15938 1 1 1 1 48 TYR CE2 114.917 A 117.91 2.6 2.4967e-01 15938 1 1 1 1 48 TYR H 7.8575 . 8.37 0.75 4.9440e-01 15938 1 1 1 1 48 TYR HA 3.86875 . 4.63 0.56 1.7403e-01 15938 1 1 1 1 48 TYR HB2 3.0285 . 2.91 0.37 7.4876e-01 15938 1 1 1 1 48 TYR HB3 2.8265 . 2.91 0.37 8.2145e-01 15938 1 1 1 1 48 TYR HD1 6.857 . 6.87 0.65 9.8404e-01 15938 1 1 1 1 48 TYR HD2 6.857 . 6.86 0.68 9.9648e-01 15938 1 1 1 1 48 TYR HE1 6.582 . 6.64 0.58 9.2034e-01 15938 1 1 1 1 48 TYR HE2 6.582 . 6.63 0.61 9.3728e-01 15938 1 1 1 1 48 TYR N 121.176 . 120.79 4.69 9.3441e-01 15938 1 1 1 1 62 HIS CA 57.531 . 56.37 2.4 6.2856e-01 15938 1 1 1 1 62 HIS CB 28.134 . 29.95 2.15 3.9831e-01 15938 1 1 1 1 62 HIS CD2 113.385 . 119.84 3.3 5.0458e-02 15938 1 1 1 1 62 HIS CE1 135.746 . 136.05 3.58 9.3233e-01 15938 1 1 1 1 62 HIS H 7.487 . 8.25 0.74 3.0250e-01 15938 1 1 1 1 62 HIS HA 4.13025 . 4.62 0.51 3.3691e-01 15938 1 1 1 1 62 HIS HB2 3.02925 . 3.12 0.43 8.3285e-01 15938 1 1 1 1 62 HIS HB3 2.813 . 3.11 0.45 5.0925e-01 15938 1 1 1 1 62 HIS HD1 6.135 A 10.14 3.5 2.5251e-01 15938 1 1 1 1 62 HIS HE1 7.5955 . 8.08 0.57 3.9533e-01 15938 1 1 1 1 62 HIS N 121.475 . 119.44 4.52 6.5255e-01 15938 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 17 TRP TRP 0.84 15938 1 1 1 1 17 TRP HIS 0.08 15938 1 1 1 1 17 TRP ALA 0.06 15938 1 1 1 1 30 TRP TRP 0.95 15938 1 1 1 1 30 TRP HIS 0.04 15938 1 1 1 1 43 TYR PHE 0.51 15938 1 1 1 1 43 TYR TYR 0.48 15938 1 1 1 1 46 TYR PHE 0.64 15938 1 1 1 1 46 TYR TYR 0.31 15938 1 1 1 1 46 TYR TRP 0.03 15938 1 1 1 1 46 TYR HIS 0.01 15938 1 1 1 1 48 TYR TYR 0.51 15938 1 1 1 1 48 TYR PHE 0.38 15938 1 1 1 1 48 TYR HIS 0.07 15938 1 1 1 1 48 TYR TRP 0.02 15938 1 1 1 1 62 HIS TRP 0.71 15938 1 1 1 1 62 HIS HIS 0.28 15938 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15938 _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 15938 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15938 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15938 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15938 _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_