data_AVS_bmrb_pdb_report_11118 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11118 _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 29 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HD1" 0.9930 11118 1 1 1 1 29 TRP . . . . . . "HE1 > HZ3" 0.9924 11118 1 1 1 1 49 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE > HA" 0.9911 11118 1 1 1 1 49 ARG . . . . . . "HD2 > HB2" 0.9950 11118 1 1 1 1 49 ARG . . . . . . "HD3 > HB2" 0.9950 11118 1 1 1 1 49 ARG . . . . . . "HD2 > HB3" 0.9951 11118 1 1 1 1 49 ARG . . . . . . "HD3 > HB3" 0.9958 11118 1 1 1 1 49 ARG . . . . . . "HD2 > HG2" 0.9976 11118 1 1 1 1 49 ARG . . . . . . "HD3 > HG2" 0.9974 11118 1 1 1 1 49 ARG . . . . . . "HD2 > HG3" 0.9983 11118 1 1 1 1 49 ARG . . . . . . "HD3 > HG3" 0.9982 11118 1 1 1 1 51 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11118 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 29 TRP C 171.594 . 176.1 1.89 1.7120e-02 11118 1 1 1 1 29 TRP CA 56.805 . 57.71 2.65 7.3272e-01 11118 1 1 1 1 29 TRP CB 30.727 . 30.16 2.19 7.9571e-01 11118 1 1 1 1 29 TRP CD1 124.329 . 126.16 1.76 2.9818e-01 11118 1 1 1 1 29 TRP CE3 119.919 . 120.38 1.5 7.5859e-01 11118 1 1 1 1 29 TRP CZ2 116.082 . 114.19 1.09 8.2603e-02 11118 1 1 1 1 29 TRP CZ3 121.306 . 121.57 1.76 8.8076e-01 11118 1 1 1 1 29 TRP CH2 123.640 . 123.75 1.34 9.3458e-01 11118 1 1 1 1 29 TRP H 7.003 . 8.35 0.84 1.0881e-01 11118 1 1 1 1 29 TRP HA 4.849 . 4.74 0.55 8.4290e-01 11118 1 1 1 1 29 TRP HB2 3.449 . 3.22 0.36 5.2470e-01 11118 1 1 1 1 29 TRP HB3 3.011 . 3.18 0.36 6.3875e-01 11118 1 1 1 1 29 TRP HD1 6.287 . 7.16 0.34 1.0239e-02 11118 1 1 1 1 29 TRP HE1 5.877 A 10.13 0.53 1.0192e-15 11118 1 1 1 1 29 TRP HE3 6.920 . 7.17 1.03 8.0822e-01 11118 1 1 1 1 29 TRP HZ2 7.343 . 7.14 0.89 8.1958e-01 11118 1 1 1 1 29 TRP HZ3 6.583 . 6.68 1.02 9.2424e-01 11118 1 1 1 1 29 TRP HH2 6.587 . 6.82 0.94 8.0423e-01 11118 1 1 1 1 29 TRP N 115.540 . 121.87 4.58 1.6694e-01 11118 1 1 1 1 29 TRP NE1 124.620 . 129.48 2.56 5.7639e-02 11118 1 1 1 1 49 ARG C 175.022 . 176.49 2.16 4.9674e-01 11118 1 1 1 1 49 ARG CA 53.318 . 56.95 2.41 1.3180e-01 11118 1 1 1 1 49 ARG CB 33.353 . 30.66 1.77 1.2814e-01 11118 1 1 1 1 49 ARG CG 25.611 . 27.31 1.65 3.0315e-01 11118 1 1 1 1 49 ARG CD 41.367 . 43.1 1.1 1.1515e-01 11118 1 1 1 1 49 ARG H 9.422 . 8.24 0.6 4.8838e-02 11118 1 1 1 1 49 ARG HA 6.026 A 4.27 0.44 6.5821e-05 11118 1 1 1 1 49 ARG HB2 1.180 . 1.79 0.28 2.9364e-02 11118 1 1 1 1 49 ARG HB3 1.064 . 1.78 0.28 1.0554e-02 11118 1 1 1 1 49 ARG HG2 0.883 . 1.58 0.27 9.8377e-03 11118 1 1 1 1 49 ARG HG3 0.688 S 1.58 0.27 9.5417e-04 11118 1 1 1 1 49 ARG HD2 0.126 A 3.13 0.23 5.5095e-39 11118 1 1 1 1 49 ARG HD3 -0.073 A 3.13 0.22 5.1133e-48 11118 1 1 1 1 49 ARG HE 5.447 S 7.32 0.52 3.1587e-04 11118 1 1 1 1 49 ARG N 123.713 . 120.61 3.9 4.2624e-01 11118 1 1 1 1 49 ARG NE 86.035 . 89.8 12.83 7.6918e-01 11118 1 1 1 1 51 LYS C 174.553 . 176.46 2.05 3.5225e-01 11118 1 1 1 1 51 LYS CA 54.887 . 56.84 2.25 3.8539e-01 11118 1 1 1 1 51 LYS CB 35.303 . 32.83 1.88 1.8837e-01 11118 1 1 1 1 51 LYS CG 21.974 . 24.91 1.31 2.5012e-02 11118 1 1 1 1 51 LYS CD 28.447 . 28.78 1.39 8.1066e-01 11118 1 1 1 1 51 LYS CE 41.911 . 41.78 0.98 8.9366e-01 11118 1 1 1 1 51 LYS H 8.055 . 8.22 0.64 7.9655e-01 11118 1 1 1 1 51 LYS HA 4.861 . 4.28 0.45 1.9666e-01 11118 1 1 1 1 51 LYS HB2 1.359 . 1.79 0.25 8.4708e-02 11118 1 1 1 1 51 LYS HB3 1.289 . 1.78 0.26 5.8964e-02 11118 1 1 1 1 51 LYS HG2 0.737 . 1.38 0.27 1.7243e-02 11118 1 1 1 1 51 LYS HG3 0.690 . 1.37 0.29 1.9036e-02 11118 1 1 1 1 51 LYS HD2 0.110 A 1.61 0.25 1.9732e-09 11118 1 1 1 1 51 LYS HD3 0.660 S 1.61 0.25 1.4470e-04 11118 1 1 1 1 51 LYS HE2 2.541 . 2.93 0.2 5.1775e-02 11118 1 1 1 1 51 LYS HE3 2.382 . 2.93 0.2 6.1439e-03 11118 1 1 1 1 51 LYS N 114.202 . 121.16 4.11 9.0466e-02 11118 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 29 TRP TRP 0.98 11118 1 1 1 1 29 TRP HIS 0.01 11118 1 1 1 1 49 ARG LYS 0.85 11118 1 1 1 1 49 ARG ARG 0.13 11118 1 1 1 1 51 LYS LYS 0.38 11118 1 1 1 1 51 LYS ALA 0.37 11118 1 1 1 1 51 LYS ARG 0.11 11118 1 1 1 1 51 LYS MET 0.09 11118 1 1 1 1 51 LYS GLY 0.03 11118 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11118 _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 11118 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11118 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11118 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11118 _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_