data_AVS_bmrb_pdb_report_15306 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15306 _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 15306 1 1 1 1 52 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CH2 > CZ2" 0.9900 15306 1 1 1 1 71 TRP Anomalous Suspicious Suspicious Suspicious Anomalous Consistent "CH2 > CZ2" 0.9900 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 15306 1 1 1 1 52 TRP CA 60.590 . 57.71 2.65 2.7713e-01 15306 1 1 1 1 52 TRP CB 29.715 . 30.16 2.19 8.3898e-01 15306 1 1 1 1 52 TRP CD1 127.991 . 126.16 1.76 2.9818e-01 15306 1 1 1 1 52 TRP CZ2 119.597 M 114.19 1.09 7.0294e-07 15306 1 1 1 1 52 TRP CZ3 122.158 . 121.57 1.76 7.3831e-01 15306 1 1 1 1 52 TRP CH2 112.427 M 123.75 1.34 2.9130e-17 15306 1 1 1 1 52 TRP H 7.791 . 8.35 0.84 5.0575e-01 15306 1 1 1 1 52 TRP HA 4.824 . 4.74 0.55 8.7861e-01 15306 1 1 1 1 52 TRP HB2 3.490 . 3.22 0.36 4.5325e-01 15306 1 1 1 1 52 TRP HB3 3.163 . 3.18 0.36 9.6234e-01 15306 1 1 1 1 52 TRP HD1 7.435 . 7.16 0.34 4.1862e-01 15306 1 1 1 1 52 TRP HE1 9.514 . 10.13 0.53 2.4513e-01 15306 1 1 1 1 52 TRP HZ2 6.763 . 7.14 0.89 6.7186e-01 15306 1 1 1 1 52 TRP HZ3 6.628 . 6.68 1.02 9.5934e-01 15306 1 1 1 1 52 TRP HH2 6.743 . 6.82 0.94 9.3471e-01 15306 1 1 1 1 52 TRP N 122.386 . 121.87 4.58 9.1030e-01 15306 1 1 1 1 52 TRP NE1 129.322 . 129.48 2.56 9.5079e-01 15306 1 1 1 1 71 TRP CA 55.182 . 57.71 2.65 3.4010e-01 15306 1 1 1 1 71 TRP CB 34.058 . 30.16 2.19 7.5091e-02 15306 1 1 1 1 71 TRP CD1 125.939 . 126.16 1.76 9.0007e-01 15306 1 1 1 1 71 TRP CE3 119.970 . 120.38 1.5 7.8460e-01 15306 1 1 1 1 71 TRP CZ2 121.089 M 114.19 1.09 2.4618e-10 15306 1 1 1 1 71 TRP CZ3 123.887 . 121.57 1.76 1.8801e-01 15306 1 1 1 1 71 TRP CH2 113.449 M 123.75 1.34 1.5026e-14 15306 1 1 1 1 71 TRP H 8.627 . 8.35 0.84 7.4158e-01 15306 1 1 1 1 71 TRP HA 4.930 . 4.74 0.55 7.2975e-01 15306 1 1 1 1 71 TRP HB2 2.745 . 3.22 0.36 1.8702e-01 15306 1 1 1 1 71 TRP HB3 1.528 S 3.18 0.36 4.4561e-06 15306 1 1 1 1 71 TRP HD1 6.384 . 7.16 0.34 2.2469e-02 15306 1 1 1 1 71 TRP HE1 10.016 . 10.13 0.53 8.2969e-01 15306 1 1 1 1 71 TRP HE3 7.530 . 7.17 1.03 7.2670e-01 15306 1 1 1 1 71 TRP HZ2 7.575 . 7.14 0.89 6.2501e-01 15306 1 1 1 1 71 TRP HZ3 7.021 . 6.68 1.02 7.3814e-01 15306 1 1 1 1 71 TRP HH2 7.251 . 6.82 0.94 6.4659e-01 15306 1 1 1 1 71 TRP N 124.474 . 121.87 4.58 5.6966e-01 15306 1 1 1 1 71 TRP NE1 127.635 . 129.48 2.56 4.7109e-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 15306 1 1 1 1 52 TRP CYS 0.97 15306 1 1 1 1 52 TRP HIS 0.02 15306 1 1 1 1 71 TRP CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15306 _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 15306 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 15306 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15306 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15306 _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_