data_AVS_bmrb_pdb_report_11089 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11089 _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 24 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB3" 0.9974 11089 1 1 1 1 28 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11089 1 1 1 1 57 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11089 1 1 1 1 59 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11089 1 1 1 1 84 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 11089 1 1 1 1 84 ARG . . . . . . "HD2 > HB3" 0.9951 11089 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 24 LYS C 171.387 . 176.46 2.05 1.3337e-02 11089 1 1 1 1 24 LYS CA 56.434 . 56.84 2.25 8.5680e-01 11089 1 1 1 1 24 LYS CB 35.117 . 32.83 1.88 2.2380e-01 11089 1 1 1 1 24 LYS CG 24.944 . 24.91 1.31 9.7929e-01 11089 1 1 1 1 24 LYS CD 28.398 . 28.78 1.39 7.8345e-01 11089 1 1 1 1 24 LYS CE 40.058 . 41.78 0.98 7.8894e-02 11089 1 1 1 1 24 LYS H 7.264 . 8.22 0.64 1.3524e-01 11089 1 1 1 1 24 LYS HA 4.047 . 4.28 0.45 6.0461e-01 11089 1 1 1 1 24 LYS HB2 0.674 S 1.79 0.25 8.0444e-06 11089 1 1 1 1 24 LYS HB3 1.209 . 1.78 0.26 2.8081e-02 11089 1 1 1 1 24 LYS HG2 0.701 . 1.38 0.27 1.1909e-02 11089 1 1 1 1 24 LYS HG3 -0.205 S 1.37 0.29 5.6028e-08 11089 1 1 1 1 24 LYS HD2 -0.513 A 1.61 0.25 2.0311e-17 11089 1 1 1 1 24 LYS HD3 0.697 S 1.61 0.25 2.6021e-04 11089 1 1 1 1 24 LYS HE2 1.543 S 2.93 0.2 4.0622e-12 11089 1 1 1 1 24 LYS HE3 1.015 A 2.93 0.2 1.0186e-21 11089 1 1 1 1 24 LYS N 120.214 . 121.16 4.11 8.1796e-01 11089 1 1 1 1 28 LEU C 176.172 . 176.97 2.09 7.0260e-01 11089 1 1 1 1 28 LEU CA 54.639 . 55.65 2.21 6.4734e-01 11089 1 1 1 1 28 LEU CB 47.544 . 42.37 1.86 5.4072e-03 11089 1 1 1 1 28 LEU CG 26.342 . 26.77 1.25 7.3205e-01 11089 1 1 1 1 28 LEU CD1 22.697 . 24.73 1.71 2.3448e-01 11089 1 1 1 1 28 LEU CD2 23.669 . 24.1 1.78 8.0868e-01 11089 1 1 1 1 28 LEU H 9.282 . 8.22 0.65 1.0229e-01 11089 1 1 1 1 28 LEU HA 4.748 . 4.32 0.47 3.6249e-01 11089 1 1 1 1 28 LEU HB2 0.840 . 1.63 0.34 2.0151e-02 11089 1 1 1 1 28 LEU HB3 1.259 . 1.57 0.36 3.8765e-01 11089 1 1 1 1 28 LEU HG 0.734 . 1.54 0.33 1.4589e-02 11089 1 1 1 1 28 LEU HD11 -1.305 A 0.77 0.27 1.5278e-14 11089 1 1 1 1 28 LEU HD12 -1.305 A 0.77 0.27 1.5278e-14 11089 1 1 1 1 28 LEU HD13 -1.305 A 0.77 0.27 1.5278e-14 11089 1 1 1 1 28 LEU HD21 0.357 . 0.76 0.28 1.5007e-01 11089 1 1 1 1 28 LEU HD22 0.357 . 0.76 0.28 1.5007e-01 11089 1 1 1 1 28 LEU HD23 0.357 . 0.76 0.28 1.5007e-01 11089 1 1 1 1 28 LEU N 120.809 . 121.98 4.07 7.7356e-01 11089 1 1 1 1 57 GLU C 176.953 . 176.93 2.11 9.9130e-01 11089 1 1 1 1 57 GLU CA 56.785 . 57.42 2.19 7.7185e-01 11089 1 1 1 1 57 GLU CB 26.954 . 30.07 1.84 9.0364e-02 11089 1 1 1 1 57 GLU CG 35.259 . 36.01 1.51 6.1894e-01 11089 1 1 1 1 57 GLU H 8.717 . 8.34 0.61 5.3655e-01 11089 1 1 1 1 57 GLU HA 1.734 A 4.26 0.43 4.2433e-09 11089 1 1 1 1 57 GLU HB2 0.713 S 2.04 0.22 1.6213e-09 11089 1 1 1 1 57 GLU HB3 0.571 S 2.04 0.23 1.6922e-10 11089 1 1 1 1 57 GLU HG2 1.067 S 2.31 0.21 3.2381e-09 11089 1 1 1 1 57 GLU HG3 1.406 S 2.31 0.21 1.6717e-05 11089 1 1 1 1 57 GLU N 115.189 . 120.68 3.68 1.3567e-01 11089 1 1 1 1 59 GLU C 176.024 . 176.93 2.11 6.6764e-01 11089 1 1 1 1 59 GLU CA 56.785 . 57.42 2.19 7.7185e-01 11089 1 1 1 1 59 GLU CB 26.096 . 30.07 1.84 3.0790e-02 11089 1 1 1 1 59 GLU CG 36.122 . 36.01 1.51 9.4087e-01 11089 1 1 1 1 59 GLU H 7.715 . 8.34 0.61 3.0556e-01 11089 1 1 1 1 59 GLU HA 2.991 . 4.26 0.43 3.1658e-03 11089 1 1 1 1 59 GLU HB2 1.501 . 2.04 0.22 1.4286e-02 11089 1 1 1 1 59 GLU HB3 1.098 S 2.04 0.23 4.2098e-05 11089 1 1 1 1 59 GLU HG2 0.841 A 2.31 0.21 2.6481e-12 11089 1 1 1 1 59 GLU HG3 1.626 . 2.31 0.21 1.1254e-03 11089 1 1 1 1 59 GLU N 113.320 . 120.68 3.68 4.5500e-02 11089 1 1 1 1 84 ARG C 176.163 . 176.49 2.16 8.7967e-01 11089 1 1 1 1 84 ARG CA 56.276 . 56.95 2.41 7.7973e-01 11089 1 1 1 1 84 ARG CB 30.306 . 30.66 1.77 8.4148e-01 11089 1 1 1 1 84 ARG CG 27.329 . 27.31 1.65 9.9081e-01 11089 1 1 1 1 84 ARG CD 41.161 . 43.1 1.1 7.7947e-02 11089 1 1 1 1 84 ARG H 6.966 . 8.24 0.6 3.3726e-02 11089 1 1 1 1 84 ARG HA 3.854 . 4.27 0.44 3.4443e-01 11089 1 1 1 1 84 ARG HB2 1.032 . 1.79 0.28 6.7865e-03 11089 1 1 1 1 84 ARG HB3 1.032 . 1.78 0.28 7.5529e-03 11089 1 1 1 1 84 ARG HG2 0.832 . 1.58 0.27 5.5993e-03 11089 1 1 1 1 84 ARG HG3 0.718 . 1.58 0.27 1.4100e-03 11089 1 1 1 1 84 ARG HD2 0.877 A 3.13 0.23 1.1754e-22 11089 1 1 1 1 84 ARG HD3 1.220 S 3.13 0.22 3.8949e-18 11089 1 1 1 1 84 ARG HE 5.795 . 7.32 0.52 3.3604e-03 11089 1 1 1 1 84 ARG N 123.811 . 120.61 3.9 4.1178e-01 11089 1 1 1 1 84 ARG NE 82.783 . 89.8 12.83 5.8443e-01 11089 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 24 LYS CYS 0.65 11089 1 1 1 1 24 LYS LYS 0.31 11089 1 1 1 1 24 LYS ARG 0.01 11089 1 1 1 1 28 LEU CYS 0.54 11089 1 1 1 1 28 LEU GLY 0.17 11089 1 1 1 1 28 LEU ALA 0.14 11089 1 1 1 1 28 LEU LEU 0.13 11089 1 1 1 1 57 GLU CYS 0.42 11089 1 1 1 1 57 GLU GLN 0.16 11089 1 1 1 1 57 GLU GLU 0.15 11089 1 1 1 1 57 GLU LYS 0.14 11089 1 1 1 1 57 GLU ILE 0.05 11089 1 1 1 1 57 GLU ARG 0.03 11089 1 1 1 1 57 GLU MET 0.01 11089 1 1 1 1 59 GLU CYS 0.54 11089 1 1 1 1 59 GLU LYS 0.15 11089 1 1 1 1 59 GLU GLU 0.11 11089 1 1 1 1 59 GLU ILE 0.1 11089 1 1 1 1 59 GLU GLN 0.04 11089 1 1 1 1 59 GLU MET 0.01 11089 1 1 1 1 59 GLU ARG 0.01 11089 1 1 1 1 84 ARG CYS 0.43 11089 1 1 1 1 84 ARG ARG 0.28 11089 1 1 1 1 84 ARG LYS 0.26 11089 1 1 1 1 84 ARG LEU 0.01 11089 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11089 _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 11089 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11089 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11089 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11089 _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_