data_AVS_bmrb_pdb_report_10068 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10068 _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 10068 1 1 1 1 29 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD2 > HG2" 0.9934 10068 1 1 1 1 29 PRO . . . . . . "HD2 > HG3" 0.9949 10068 1 1 1 1 96 PHE Anomalous Consistent Consistent Anomalous Anomalous Consistent . . 10068 1 1 1 1 118 GLY Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10068 1 1 1 1 132 ASP Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 1.0000 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 10068 1 1 1 1 29 PRO C 176.867 . 176.7 1.69 9.2128e-01 10068 1 1 1 1 29 PRO CA 61.933 . 63.3 1.64 4.0454e-01 10068 1 1 1 1 29 PRO CB 31.121 . 31.81 1.54 6.5458e-01 10068 1 1 1 1 29 PRO CG 26.718 . 27.14 1.18 7.2062e-01 10068 1 1 1 1 29 PRO CD 48.322 . 50.28 1.04 5.9742e-02 10068 1 1 1 1 29 PRO HA 3.779 . 4.41 0.36 7.9640e-02 10068 1 1 1 1 29 PRO HB2 1.660 . 2.05 0.39 3.1731e-01 10068 1 1 1 1 29 PRO HB3 1.506 . 2.05 0.39 1.6305e-01 10068 1 1 1 1 29 PRO HG2 1.596 . 1.93 0.36 3.5352e-01 10068 1 1 1 1 29 PRO HG3 1.275 . 1.92 0.37 8.1291e-02 10068 1 1 1 1 29 PRO HD2 0.742 M 3.64 0.36 8.2794e-16 10068 1 1 1 1 29 PRO HD3 2.720 . 3.63 0.4 2.2906e-02 10068 1 1 1 1 96 PHE C 172.480 . 175.49 2.13 1.5761e-01 10068 1 1 1 1 96 PHE CA 55.299 . 58.25 2.73 2.7972e-01 10068 1 1 1 1 96 PHE CB 39.088 . 39.95 2.04 6.7262e-01 10068 1 1 1 1 96 PHE CD1 134.977 M 131.38 1.38 9.1467e-03 10068 1 1 1 1 96 PHE CD2 134.977 . 131.33 1.48 1.3732e-02 10068 1 1 1 1 96 PHE CE1 130.982 . 130.48 1.29 6.9717e-01 10068 1 1 1 1 96 PHE CE2 130.982 . 130.6 0.97 6.9372e-01 10068 1 1 1 1 96 PHE CZ 129.087 . 129.11 1.68 9.8908e-01 10068 1 1 1 1 96 PHE H 6.832 . 8.42 0.74 3.1877e-02 10068 1 1 1 1 96 PHE HA 4.931 . 4.62 0.58 5.9182e-01 10068 1 1 1 1 96 PHE HB2 3.886 . 2.99 0.37 1.5451e-02 10068 1 1 1 1 96 PHE HB3 2.858 . 2.97 0.38 7.6819e-01 10068 1 1 1 1 96 PHE HD1 7.977 M 6.91 0.82 1.9318e-01 10068 1 1 1 1 96 PHE HD2 7.977 . 6.89 0.86 2.0625e-01 10068 1 1 1 1 96 PHE HE1 7.280 . 6.95 0.82 6.8736e-01 10068 1 1 1 1 96 PHE HE2 7.280 . 6.94 0.86 6.9259e-01 10068 1 1 1 1 96 PHE HZ 7.132 . 6.92 0.8 7.9101e-01 10068 1 1 1 1 96 PHE N 119.241 . 120.69 4.18 7.2885e-01 10068 1 1 1 1 118 GLY C 174.835 . 174.04 1.94 6.8196e-01 10068 1 1 1 1 118 GLY CA 46.540 . 45.33 1.42 3.9415e-01 10068 1 1 1 1 118 GLY H 8.108 . 8.34 0.74 7.5389e-01 10068 1 1 1 1 118 GLY HA2 2.525 S 3.95 0.4 3.6734e-04 10068 1 1 1 1 118 GLY HA3 1.042 M 3.93 0.4 5.1988e-13 10068 1 1 1 1 118 GLY N 107.212 . 109.91 4.29 5.2941e-01 10068 1 1 1 1 132 ASP CA 50.662 . 54.52 2.1 6.6189e-02 10068 1 1 1 1 132 ASP CB 40.598 . 40.7 1.67 9.5130e-01 10068 1 1 1 1 132 ASP H 4.062 M 8.33 0.57 7.0081e-14 10068 1 1 1 1 132 ASP HA 4.551 . 4.61 0.31 8.4906e-01 10068 1 1 1 1 132 ASP HB2 0.521 M 2.74 0.29 1.9830e-14 10068 1 1 1 1 132 ASP HB3 1.384 S 2.7 0.29 5.6809e-06 10068 1 1 1 1 132 ASP N 118.594 . 120.73 4.2 6.1105e-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 10068 1 1 1 1 29 PRO CYS 0.5 10068 1 1 1 1 29 PRO PRO 0.44 10068 1 1 1 1 29 PRO GLY 0.04 10068 1 1 1 1 96 PHE CYS 0.96 10068 1 1 1 1 96 PHE PHE 0.03 10068 1 1 1 1 118 GLY GLY 0.79 10068 1 1 1 1 118 GLY CYS 0.13 10068 1 1 1 1 118 GLY LEU 0.05 10068 1 1 1 1 132 ASP ASN 0.34 10068 1 1 1 1 132 ASP ASP 0.32 10068 1 1 1 1 132 ASP CYS 0.15 10068 1 1 1 1 132 ASP LEU 0.08 10068 1 1 1 1 132 ASP PHE 0.03 10068 1 1 1 1 132 ASP TYR 0.02 10068 1 1 1 1 132 ASP LYS 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10068 _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 10068 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 10068 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 10068 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10068 _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_