data_AVS_bmrb_pdb_report_16883 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16883 _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 15 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16883 1 1 1 1 22 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16883 1 1 1 1 23 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16883 1 1 1 1 24 TRP Anomalous Consistent Suspicious Consistent Anomalous Consistent "HE3 > HA" 1.0000 16883 1 1 1 1 114 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16883 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 15 GLU C 174.905 . 176.93 2.11 3.3720e-01 16883 1 1 1 1 15 GLU CA 54.703 . 57.42 2.19 2.1474e-01 16883 1 1 1 1 15 GLU CB 32.000 . 30.07 1.84 2.9422e-01 16883 1 1 1 1 15 GLU CG 35.929 . 36.01 1.51 9.5722e-01 16883 1 1 1 1 15 GLU H 8.671 . 8.34 0.61 5.8739e-01 16883 1 1 1 1 15 GLU HA 3.398 . 4.26 0.43 4.5000e-02 16883 1 1 1 1 15 GLU HB2 1.491 . 2.04 0.22 1.2580e-02 16883 1 1 1 1 15 GLU HB3 0.507 S 2.04 0.23 2.6427e-11 16883 1 1 1 1 15 GLU HG2 0.908 S 2.31 0.21 2.4523e-11 16883 1 1 1 1 15 GLU HG3 0.605 A 2.31 0.21 4.6986e-16 16883 1 1 1 1 15 GLU N 130.480 . 120.68 3.68 7.7437e-03 16883 1 1 1 1 22 ARG C 175.885 . 176.49 2.16 7.7941e-01 16883 1 1 1 1 22 ARG CA 53.820 . 56.95 2.41 1.9403e-01 16883 1 1 1 1 22 ARG CB 31.000 . 30.66 1.77 8.4767e-01 16883 1 1 1 1 22 ARG CG 27.444 . 27.31 1.65 9.3527e-01 16883 1 1 1 1 22 ARG CD 44.360 . 43.1 1.1 2.5202e-01 16883 1 1 1 1 22 ARG H 8.418 . 8.24 0.6 7.6672e-01 16883 1 1 1 1 22 ARG HA 4.731 . 4.27 0.44 2.9476e-01 16883 1 1 1 1 22 ARG HB2 1.833 . 1.79 0.28 8.7795e-01 16883 1 1 1 1 22 ARG HB3 1.587 . 1.78 0.28 4.9064e-01 16883 1 1 1 1 22 ARG HG2 1.577 . 1.58 0.27 9.9113e-01 16883 1 1 1 1 22 ARG HD2 3.549 . 3.13 0.23 6.8495e-02 16883 1 1 1 1 22 ARG HD3 4.564 A 3.13 0.22 7.1165e-11 16883 1 1 1 1 22 ARG N 120.060 . 120.61 3.9 8.8785e-01 16883 1 1 1 1 23 HIS C 172.820 . 175.19 2.14 2.6809e-01 16883 1 1 1 1 23 HIS CA 55.010 . 56.37 2.4 5.7094e-01 16883 1 1 1 1 23 HIS CB 34.700 . 29.95 2.15 2.7154e-02 16883 1 1 1 1 23 HIS CD2 114.244 . 119.84 3.3 8.9932e-02 16883 1 1 1 1 23 HIS CE1 141.744 A 136.05 3.58 1.1172e-01 16883 1 1 1 1 23 HIS H 8.879 . 8.25 0.74 3.9533e-01 16883 1 1 1 1 23 HIS HA 5.392 . 4.62 0.51 1.3010e-01 16883 1 1 1 1 23 HIS HB2 2.721 . 3.12 0.43 3.5346e-01 16883 1 1 1 1 23 HIS HB3 2.813 . 3.11 0.45 5.0925e-01 16883 1 1 1 1 23 HIS HD2 6.461 . 7.08 0.5 2.1572e-01 16883 1 1 1 1 23 HIS HE1 8.501 . 8.08 0.57 4.6015e-01 16883 1 1 1 1 23 HIS N 125.590 . 119.44 4.52 1.7363e-01 16883 1 1 1 1 24 TRP C 174.044 . 176.1 1.89 2.7667e-01 16883 1 1 1 1 24 TRP CA 56.107 . 57.71 2.65 5.4524e-01 16883 1 1 1 1 24 TRP CB 34.444 . 30.16 2.19 5.0446e-02 16883 1 1 1 1 24 TRP CD1 125.736 . 126.16 1.76 8.0963e-01 16883 1 1 1 1 24 TRP CE3 115.826 A 120.38 1.5 2.3974e-03 16883 1 1 1 1 24 TRP CZ2 114.514 . 114.19 1.09 7.6628e-01 16883 1 1 1 1 24 TRP CZ3 120.441 . 121.57 1.76 5.2121e-01 16883 1 1 1 1 24 TRP CH2 125.659 . 123.75 1.34 1.5426e-01 16883 1 1 1 1 24 TRP H 6.192 . 8.35 0.84 1.0198e-02 16883 1 1 1 1 24 TRP HA 5.613 . 4.74 0.55 1.1245e-01 16883 1 1 1 1 24 TRP HB2 3.320 . 3.22 0.36 7.8118e-01 16883 1 1 1 1 24 TRP HB3 2.427 . 3.18 0.36 3.6468e-02 16883 1 1 1 1 24 TRP HD1 7.078 . 7.16 0.34 8.0942e-01 16883 1 1 1 1 24 TRP HE1 9.913 . 10.13 0.53 6.8222e-01 16883 1 1 1 1 24 TRP HE3 5.602 . 7.17 1.03 1.2793e-01 16883 1 1 1 1 24 TRP HZ2 7.255 . 7.14 0.89 8.9719e-01 16883 1 1 1 1 24 TRP HZ3 7.495 . 6.68 1.02 4.2428e-01 16883 1 1 1 1 24 TRP HH2 7.080 . 6.82 0.94 7.8209e-01 16883 1 1 1 1 24 TRP N 122.691 . 121.87 4.58 8.5774e-01 16883 1 1 1 1 24 TRP NE1 130.270 . 129.48 2.56 7.5763e-01 16883 1 1 1 1 114 GLU C 178.065 . 176.93 2.11 5.9064e-01 16883 1 1 1 1 114 GLU CA 59.610 . 57.42 2.19 3.1731e-01 16883 1 1 1 1 114 GLU CB 29.540 . 30.07 1.84 7.7331e-01 16883 1 1 1 1 114 GLU CG 35.192 . 36.01 1.51 5.8801e-01 16883 1 1 1 1 114 GLU H 8.101 . 8.34 0.61 6.9520e-01 16883 1 1 1 1 114 GLU HA 3.174 . 4.26 0.43 1.1551e-02 16883 1 1 1 1 114 GLU HB2 1.689 . 2.04 0.22 1.1061e-01 16883 1 1 1 1 114 GLU HB3 1.359 . 2.04 0.23 3.0677e-03 16883 1 1 1 1 114 GLU HG2 0.528 A 2.31 0.21 2.1440e-17 16883 1 1 1 1 114 GLU HG3 1.448 S 2.31 0.21 4.0473e-05 16883 1 1 1 1 114 GLU N 122.000 . 120.68 3.68 7.1982e-01 16883 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 15 GLU CYS 0.39 16883 1 1 1 1 15 GLU MET 0.29 16883 1 1 1 1 15 GLU GLU 0.25 16883 1 1 1 1 15 GLU GLN 0.04 16883 1 1 1 1 15 GLU LYS 0.01 16883 1 1 1 1 22 ARG ARG 0.34 16883 1 1 1 1 22 ARG CYS 0.32 16883 1 1 1 1 22 ARG GLY 0.31 16883 1 1 1 1 22 ARG LYS 0.01 16883 1 1 1 1 23 HIS CYS 0.85 16883 1 1 1 1 23 HIS TRP 0.11 16883 1 1 1 1 23 HIS HIS 0.03 16883 1 1 1 1 24 TRP CYS 0.72 16883 1 1 1 1 24 TRP TRP 0.26 16883 1 1 1 1 114 GLU CYS 0.31 16883 1 1 1 1 114 GLU GLU 0.27 16883 1 1 1 1 114 GLU LYS 0.13 16883 1 1 1 1 114 GLU GLN 0.11 16883 1 1 1 1 114 GLU ILE 0.11 16883 1 1 1 1 114 GLU MET 0.03 16883 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16883 _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 16883 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16883 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16883 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16883 _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_