data_AVS_bmrb_pdb_report_5623 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5623 _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 5623 1 1 1 1 43 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5623 1 1 1 1 50 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5623 1 1 1 1 51 PRO Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 5623 1 1 1 1 55 THR Anomalous Consistent Consistent Anomalous Suspicious 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 5623 1 1 1 1 43 TRP C 177.459 . 176.1 1.89 4.7211e-01 5623 1 1 1 1 43 TRP CA 58.312 . 57.71 2.65 8.2029e-01 5623 1 1 1 1 43 TRP CB 26.106 . 30.16 2.19 6.4149e-02 5623 1 1 1 1 43 TRP CD1 124.988 . 126.16 1.76 5.0547e-01 5623 1 1 1 1 43 TRP CE3 120.051 . 120.38 1.5 8.2639e-01 5623 1 1 1 1 43 TRP CZ2 111.386 . 114.19 1.09 1.0097e-02 5623 1 1 1 1 43 TRP CZ3 120.38 . 121.57 1.76 4.9895e-01 5623 1 1 1 1 43 TRP CH2 122.245 . 123.75 1.34 2.6138e-01 5623 1 1 1 1 43 TRP H 8.591 . 8.35 0.84 7.7419e-01 5623 1 1 1 1 43 TRP HA 3.36 . 4.74 0.55 1.2104e-02 5623 1 1 1 1 43 TRP HD1 5.715 M 7.16 0.34 2.1377e-05 5623 1 1 1 1 43 TRP HE1 9.785 . 10.13 0.53 5.1508e-01 5623 1 1 1 1 43 TRP HE3 5.35 . 7.17 1.03 7.7230e-02 5623 1 1 1 1 43 TRP HZ2 6.955 . 7.14 0.89 8.3533e-01 5623 1 1 1 1 43 TRP HZ3 5.505 . 6.68 1.02 2.4934e-01 5623 1 1 1 1 43 TRP HH2 6.485 . 6.82 0.94 7.2155e-01 5623 1 1 1 1 43 TRP N 123.011 . 121.87 4.58 8.0326e-01 5623 1 1 1 1 43 TRP NE1 126.761 . 129.48 2.56 2.8819e-01 5623 1 1 1 1 50 TRP C 173.913 . 176.1 1.89 2.4721e-01 5623 1 1 1 1 50 TRP CA 55.349 . 57.71 2.65 3.7296e-01 5623 1 1 1 1 50 TRP CB 27.951 . 30.16 2.19 3.1313e-01 5623 1 1 1 1 50 TRP CD1 129.814 M 126.16 1.76 3.7881e-02 5623 1 1 1 1 50 TRP CE3 119.942 . 120.38 1.5 7.7029e-01 5623 1 1 1 1 50 TRP CZ2 112.154 . 114.19 1.09 6.1778e-02 5623 1 1 1 1 50 TRP CZ3 121.587 . 121.57 1.76 9.9229e-01 5623 1 1 1 1 50 TRP CH2 124.11 . 123.75 1.34 7.8819e-01 5623 1 1 1 1 50 TRP H 8.177 . 8.35 0.84 8.3683e-01 5623 1 1 1 1 50 TRP HA 4.317 . 4.74 0.55 4.4184e-01 5623 1 1 1 1 50 TRP HB2 3.236 . 3.22 0.36 9.6455e-01 5623 1 1 1 1 50 TRP HB3 2.986 . 3.18 0.36 5.8996e-01 5623 1 1 1 1 50 TRP HD1 6.659 . 7.16 0.34 1.4061e-01 5623 1 1 1 1 50 TRP HE1 9.87 . 10.13 0.53 6.2373e-01 5623 1 1 1 1 50 TRP HE3 6.93 . 7.17 1.03 8.1575e-01 5623 1 1 1 1 50 TRP HZ2 6.045 . 7.14 0.89 2.1857e-01 5623 1 1 1 1 50 TRP HZ3 6.444 . 6.68 1.02 8.1703e-01 5623 1 1 1 1 50 TRP HH2 6.057 . 6.82 0.94 4.1696e-01 5623 1 1 1 1 50 TRP N 122.76 . 121.87 4.58 8.4592e-01 5623 1 1 1 1 50 TRP NE1 132.262 . 129.48 2.56 2.7716e-01 5623 1 1 1 1 51 PRO C 177.395 . 176.7 1.69 6.8089e-01 5623 1 1 1 1 51 PRO CA 61.119 . 63.3 1.64 1.8356e-01 5623 1 1 1 1 51 PRO CB 31.702 . 31.81 1.54 9.4409e-01 5623 1 1 1 1 51 PRO CG 26.778 . 27.14 1.18 7.5901e-01 5623 1 1 1 1 51 PRO CD 49.892 . 50.28 1.04 7.0909e-01 5623 1 1 1 1 51 PRO HA 4.516 . 4.41 0.36 7.6842e-01 5623 1 1 1 1 51 PRO HB2 2.094 . 2.05 0.39 9.1017e-01 5623 1 1 1 1 51 PRO HB3 1.754 . 2.05 0.39 4.4787e-01 5623 1 1 1 1 51 PRO HG2 1.546 . 1.93 0.36 2.8612e-01 5623 1 1 1 1 51 PRO HG3 1.324 . 1.92 0.37 1.0722e-01 5623 1 1 1 1 51 PRO HD2 3.802 . 3.64 0.36 6.5271e-01 5623 1 1 1 1 51 PRO HD3 1.885 S 3.63 0.4 1.2858e-05 5623 1 1 1 1 51 PRO N 145.257 M 127.4 10.05 7.5599e-02 5623 1 1 1 1 55 THR C 168.302 S 174.6 1.8 4.6720e-04 5623 1 1 1 1 55 THR CA 60.028 . 62.15 2.72 4.3530e-01 5623 1 1 1 1 55 THR CB 67.201 . 69.64 1.7 1.5137e-01 5623 1 1 1 1 55 THR CG2 19.822 . 21.44 1.39 2.4441e-01 5623 1 1 1 1 55 THR H 5.544 M 8.27 0.62 1.0987e-05 5623 1 1 1 1 55 THR HA 4.013 . 4.48 0.5 3.5030e-01 5623 1 1 1 1 55 THR HB 3.534 . 4.17 0.37 8.5629e-02 5623 1 1 1 1 55 THR HG2 0.0030 S 1.16 0.28 3.5940e-05 5623 1 1 1 1 55 THR N 109.759 . 115.7 5.05 2.3942e-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 5623 1 1 1 1 43 TRP CYS 0.89 5623 1 1 1 1 43 TRP TRP 0.1 5623 1 1 1 1 50 TRP CYS 0.64 5623 1 1 1 1 50 TRP HIS 0.18 5623 1 1 1 1 50 TRP TRP 0.16 5623 1 1 1 1 51 PRO PRO 0.58 5623 1 1 1 1 51 PRO CYS 0.41 5623 1 1 1 1 55 THR THR 0.62 5623 1 1 1 1 55 THR CYS 0.19 5623 1 1 1 1 55 THR SER 0.18 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5623 _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 5623 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 5623 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5623 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5623 _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_