data_AVS_bmrb_pdb_report_10031 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10031 _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 10031 1 1 1 1 43 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10031 1 1 1 1 62 LEU Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 10031 1 1 1 1 81 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 10031 1 1 1 1 89 LYS Anomalous Consistent Consistent Anomalous Consistent 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 10031 1 1 1 1 43 ARG C 174.845 . 176.49 2.16 4.4631e-01 10031 1 1 1 1 43 ARG CA 54.776 . 56.95 2.41 3.6702e-01 10031 1 1 1 1 43 ARG CB 31.088 . 30.66 1.77 8.0893e-01 10031 1 1 1 1 43 ARG CG 27.097 . 27.31 1.65 8.9729e-01 10031 1 1 1 1 43 ARG CD 43.997 . 43.1 1.1 4.1481e-01 10031 1 1 1 1 43 ARG H 8.195 . 8.24 0.6 9.4021e-01 10031 1 1 1 1 43 ARG HA 3.936 . 4.27 0.44 4.4780e-01 10031 1 1 1 1 43 ARG HB2 1.109 . 1.79 0.28 1.5010e-02 10031 1 1 1 1 43 ARG HB3 -0.179 M 1.78 0.28 2.6257e-12 10031 1 1 1 1 43 ARG HG2 0.632 S 1.58 0.27 4.4624e-04 10031 1 1 1 1 43 ARG HG3 0.130 S 1.58 0.27 7.8575e-08 10031 1 1 1 1 43 ARG HD2 3.036 . 3.13 0.23 6.8276e-01 10031 1 1 1 1 43 ARG HD3 2.564 . 3.13 0.22 1.0090e-02 10031 1 1 1 1 43 ARG HE 8.247 . 7.32 0.52 7.4637e-02 10031 1 1 1 1 43 ARG N 125.171 . 120.61 3.9 2.4221e-01 10031 1 1 1 1 43 ARG NE 85.101 . 89.8 12.83 7.1418e-01 10031 1 1 1 1 62 LEU C 176.571 . 176.97 2.09 8.4860e-01 10031 1 1 1 1 62 LEU CA 53.471 . 55.65 2.21 3.2415e-01 10031 1 1 1 1 62 LEU CB 41.716 . 42.37 1.86 7.2513e-01 10031 1 1 1 1 62 LEU CG 25.250 . 26.77 1.25 2.2398e-01 10031 1 1 1 1 62 LEU CD1 25.626 . 24.73 1.71 6.0029e-01 10031 1 1 1 1 62 LEU CD2 23.412 . 24.1 1.78 6.9911e-01 10031 1 1 1 1 62 LEU H 5.110 M 8.22 0.65 1.7132e-06 10031 1 1 1 1 62 LEU HA 3.986 . 4.32 0.47 4.7731e-01 10031 1 1 1 1 62 LEU HB2 1.493 . 1.63 0.34 6.8699e-01 10031 1 1 1 1 62 LEU HB3 1.186 . 1.57 0.36 2.8612e-01 10031 1 1 1 1 62 LEU HG 0.765 . 1.54 0.33 1.8850e-02 10031 1 1 1 1 62 LEU HD1 0.107 . 0.77 0.27 1.4067e-02 10031 1 1 1 1 62 LEU HD2 0.460 . 0.76 0.28 2.8398e-01 10031 1 1 1 1 81 PRO CA 60.077 . 63.3 1.64 4.9386e-02 10031 1 1 1 1 81 PRO CB 28.947 . 31.81 1.54 6.3014e-02 10031 1 1 1 1 81 PRO CG 24.339 . 27.14 1.18 1.7609e-02 10031 1 1 1 1 81 PRO CD 49.561 . 50.28 1.04 4.8935e-01 10031 1 1 1 1 81 PRO HA 3.245 . 4.41 0.36 1.2117e-03 10031 1 1 1 1 81 PRO HB2 0.196 S 2.05 0.39 1.9958e-06 10031 1 1 1 1 81 PRO HB3 -0.361 M 2.05 0.39 6.3274e-10 10031 1 1 1 1 81 PRO HG2 -0.407 S 1.93 0.36 8.4892e-11 10031 1 1 1 1 81 PRO HG3 -1.348 M 1.92 0.37 1.0242e-18 10031 1 1 1 1 81 PRO HD2 2.809 . 3.64 0.36 2.0981e-02 10031 1 1 1 1 81 PRO HD3 2.167 S 3.63 0.4 2.5469e-04 10031 1 1 1 1 89 LYS C 174.679 . 176.46 2.05 3.8497e-01 10031 1 1 1 1 89 LYS CA 53.826 . 56.84 2.25 1.8039e-01 10031 1 1 1 1 89 LYS CB 34.860 . 32.83 1.88 2.8024e-01 10031 1 1 1 1 89 LYS CG 24.434 . 24.91 1.31 7.1634e-01 10031 1 1 1 1 89 LYS CD 28.080 . 28.78 1.39 6.1454e-01 10031 1 1 1 1 89 LYS CE 42.343 . 41.78 0.98 5.6564e-01 10031 1 1 1 1 89 LYS H 7.571 . 8.22 0.64 3.1055e-01 10031 1 1 1 1 89 LYS HA 4.376 . 4.28 0.45 8.3107e-01 10031 1 1 1 1 89 LYS HB2 1.110 . 1.79 0.25 6.5282e-03 10031 1 1 1 1 89 LYS HB3 -0.486 M 1.78 0.26 2.8977e-18 10031 1 1 1 1 89 LYS HG2 0.776 . 1.38 0.27 2.5284e-02 10031 1 1 1 1 89 LYS HG3 0.101 S 1.37 0.29 1.2095e-05 10031 1 1 1 1 89 LYS HD2 0.174 M 1.61 0.25 9.2466e-09 10031 1 1 1 1 89 LYS HD3 0.546 S 1.61 0.25 2.0812e-05 10031 1 1 1 1 89 LYS HE2 2.278 . 2.93 0.2 1.1141e-03 10031 1 1 1 1 89 LYS HE3 2.606 . 2.93 0.2 1.0523e-01 10031 1 1 1 1 89 LYS N 114.393 . 121.16 4.11 9.9667e-02 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 10031 1 1 1 1 43 ARG ARG 0.42 10031 1 1 1 1 43 ARG CYS 0.34 10031 1 1 1 1 43 ARG GLY 0.18 10031 1 1 1 1 43 ARG LYS 0.04 10031 1 1 1 1 62 LEU LEU 0.67 10031 1 1 1 1 62 LEU CYS 0.26 10031 1 1 1 1 62 LEU ALA 0.04 10031 1 1 1 1 62 LEU GLY 0.01 10031 1 1 1 1 81 PRO CYS 0.97 10031 1 1 1 1 81 PRO PRO 0.01 10031 1 1 1 1 89 LYS LYS 0.44 10031 1 1 1 1 89 LYS CYS 0.42 10031 1 1 1 1 89 LYS ARG 0.08 10031 1 1 1 1 89 LYS GLY 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10031 _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 10031 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 10031 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 10031 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10031 _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_