data_AVS_bmrb_pdb_report_28099 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 28099 _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 12 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 28099 1 1 1 1 32 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 28099 1 1 1 1 44 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 28099 1 1 1 1 79 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 28099 1 1 1 1 81 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 28099 1 1 1 1 87 ASP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB3" 0.9997 28099 1 1 1 1 113 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 28099 1 1 1 1 114 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 28099 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 12 ARG C 176.916 . 176.41 2.03 8.0316e-01 28099 1 1 1 1 12 ARG CA 53.880 . 56.77 2.31 2.1090e-01 28099 1 1 1 1 12 ARG CB 28.054 . 30.7 1.83 1.4820e-01 28099 1 1 1 1 12 ARG CG 24.800 . 27.21 1.2 4.4608e-02 28099 1 1 1 1 12 ARG CD 40.299 . 43.16 0.88 1.1494e-03 28099 1 1 1 1 12 ARG H 8.052 . 8.24 0.61 7.5793e-01 28099 1 1 1 1 12 ARG HA 4.253 . 4.3 0.46 9.1862e-01 28099 1 1 1 1 12 ARG HB2 1.816 . 1.79 0.27 9.2329e-01 28099 1 1 1 1 12 ARG HB3 1.732 . 1.76 0.28 9.2034e-01 28099 1 1 1 1 12 ARG HG2 1.497 . 1.57 0.27 7.8688e-01 28099 1 1 1 1 12 ARG HG3 1.436 . 1.54 0.29 7.1988e-01 28099 1 1 1 1 12 ARG HD2 3.722 . 3.12 0.24 1.2130e-02 28099 1 1 1 1 12 ARG HD3 3.672 . 3.1 0.26 2.7807e-02 28099 1 1 1 1 12 ARG HE 7.384 . 7.4 0.63 9.7974e-01 28099 1 1 1 1 12 ARG N 119.362 . 120.8 3.68 6.9597e-01 28099 1 1 1 1 12 ARG NE 103.409 A 84.63 1.68 5.2268e-29 28099 1 1 1 1 32 ARG C 178.911 . 176.41 2.03 2.1794e-01 28099 1 1 1 1 32 ARG CA 56.686 . 56.77 2.31 9.7099e-01 28099 1 1 1 1 32 ARG CB 27.216 . 30.7 1.83 5.6933e-02 28099 1 1 1 1 32 ARG CG 28.037 . 27.21 1.2 4.9072e-01 28099 1 1 1 1 32 ARG CD 41.078 . 43.16 0.88 1.7986e-02 28099 1 1 1 1 32 ARG H 8.077 . 8.24 0.61 7.8930e-01 28099 1 1 1 1 32 ARG HA 4.149 . 4.3 0.46 7.4271e-01 28099 1 1 1 1 32 ARG HB2 1.979 . 1.79 0.27 4.8393e-01 28099 1 1 1 1 32 ARG HB3 1.934 . 1.76 0.28 5.3432e-01 28099 1 1 1 1 32 ARG HG2 1.847 . 1.57 0.27 3.0493e-01 28099 1 1 1 1 32 ARG HG3 1.783 . 1.54 0.29 4.0207e-01 28099 1 1 1 1 32 ARG HD2 2.641 . 3.12 0.24 4.5952e-02 28099 1 1 1 1 32 ARG HD3 2.605 . 3.1 0.26 5.6930e-02 28099 1 1 1 1 32 ARG HE 7.602 . 7.4 0.63 7.4849e-01 28099 1 1 1 1 32 ARG HH11 6.938 . 6.91 0.46 9.5146e-01 28099 1 1 1 1 32 ARG HH12 6.960 . 6.8 0.33 6.2778e-01 28099 1 1 1 1 32 ARG HH21 6.973 . 6.81 0.48 7.3417e-01 28099 1 1 1 1 32 ARG HH22 6.989 . 6.76 0.36 5.2470e-01 28099 1 1 1 1 32 ARG N 121.131 . 120.8 3.68 9.2833e-01 28099 1 1 1 1 32 ARG NE 103.863 A 84.63 1.68 2.4004e-30 28099 1 1 1 1 32 ARG NH1 98.122 A 73.82 4.62 1.4392e-07 28099 1 1 1 1 32 ARG NH2 98.047 A 73.26 3.32 8.2692e-14 28099 1 1 1 1 44 ARG C 177.209 . 176.41 2.03 6.9388e-01 28099 1 1 1 1 44 ARG CA 56.053 . 56.77 2.31 7.5626e-01 28099 1 1 1 1 44 ARG CB 27.612 . 30.7 1.83 9.1520e-02 28099 1 1 1 1 44 ARG CG 24.800 . 27.21 1.2 4.4608e-02 28099 1 1 1 1 44 ARG CD 41.078 . 43.16 0.88 1.7986e-02 28099 1 1 1 1 44 ARG H 7.742 . 8.24 0.61 4.1428e-01 28099 1 1 1 1 44 ARG HA 3.957 . 4.3 0.46 4.5588e-01 28099 1 1 1 1 44 ARG HB2 1.888 . 1.79 0.27 7.1663e-01 28099 1 1 1 1 44 ARG HB3 1.843 . 1.76 0.28 7.6690e-01 28099 1 1 1 1 44 ARG HG2 1.497 . 1.57 0.27 7.8688e-01 28099 1 1 1 1 44 ARG HG3 1.429 . 1.54 0.29 7.0190e-01 28099 1 1 1 1 44 ARG HD2 3.616 . 3.12 0.24 3.8766e-02 28099 1 1 1 1 44 ARG HD3 3.565 . 3.1 0.26 7.3702e-02 28099 1 1 1 1 44 ARG HH11 6.836 . 6.91 0.46 8.7220e-01 28099 1 1 1 1 44 ARG HH12 6.829 . 6.8 0.33 9.2997e-01 28099 1 1 1 1 44 ARG HH21 6.816 . 6.81 0.48 9.9003e-01 28099 1 1 1 1 44 ARG HH22 6.808 . 6.76 0.36 8.9393e-01 28099 1 1 1 1 44 ARG N 116.292 . 120.8 3.68 2.2058e-01 28099 1 1 1 1 44 ARG NH1 101.373 A 73.82 4.62 2.4636e-09 28099 1 1 1 1 44 ARG NH2 100.395 A 73.26 3.32 3.0033e-16 28099 1 1 1 1 79 ARG C 176.579 . 176.41 2.03 9.3365e-01 28099 1 1 1 1 79 ARG CA 53.725 . 56.77 2.31 1.8744e-01 28099 1 1 1 1 79 ARG CB 27.936 . 30.7 1.83 1.3095e-01 28099 1 1 1 1 79 ARG CG 24.800 . 27.21 1.2 4.4608e-02 28099 1 1 1 1 79 ARG CD 40.750 . 43.16 0.88 6.1695e-03 28099 1 1 1 1 79 ARG H 7.716 . 8.24 0.61 3.9033e-01 28099 1 1 1 1 79 ARG HA 4.349 . 4.3 0.46 9.1517e-01 28099 1 1 1 1 79 ARG HB2 2.061 . 1.79 0.27 3.1552e-01 28099 1 1 1 1 79 ARG HB3 2.011 . 1.76 0.28 3.7002e-01 28099 1 1 1 1 79 ARG HG2 1.792 . 1.57 0.27 4.1095e-01 28099 1 1 1 1 79 ARG HG3 1.759 . 1.54 0.29 4.5015e-01 28099 1 1 1 1 79 ARG HD2 3.185 . 3.12 0.24 7.8652e-01 28099 1 1 1 1 79 ARG HD3 3.185 . 3.1 0.26 7.4373e-01 28099 1 1 1 1 79 ARG HH11 6.762 . 6.91 0.46 7.4765e-01 28099 1 1 1 1 79 ARG HH12 6.755 . 6.8 0.33 8.9153e-01 28099 1 1 1 1 79 ARG HH21 6.739 . 6.81 0.48 8.8241e-01 28099 1 1 1 1 79 ARG HH22 6.726 . 6.76 0.36 9.2476e-01 28099 1 1 1 1 79 ARG N 116.768 . 120.8 3.68 2.7323e-01 28099 1 1 1 1 79 ARG NH1 101.141 A 73.82 4.62 3.3464e-09 28099 1 1 1 1 79 ARG NH2 101.141 A 73.26 3.32 4.5457e-17 28099 1 1 1 1 81 ARG C 175.999 . 176.41 2.03 8.3955e-01 28099 1 1 1 1 81 ARG CA 53.246 . 56.77 2.31 1.2712e-01 28099 1 1 1 1 81 ARG CB 27.975 . 30.7 1.83 1.3647e-01 28099 1 1 1 1 81 ARG CG 24.890 . 27.21 1.2 5.3195e-02 28099 1 1 1 1 81 ARG CD 40.299 . 43.16 0.88 1.1494e-03 28099 1 1 1 1 81 ARG H 8.024 . 8.24 0.61 7.2326e-01 28099 1 1 1 1 81 ARG HA 4.365 . 4.3 0.46 8.8763e-01 28099 1 1 1 1 81 ARG HB2 2.048 . 1.79 0.27 3.3930e-01 28099 1 1 1 1 81 ARG HB3 1.991 . 1.76 0.28 4.0937e-01 28099 1 1 1 1 81 ARG HG2 1.646 . 1.57 0.27 7.7834e-01 28099 1 1 1 1 81 ARG HG3 1.601 . 1.54 0.29 8.3340e-01 28099 1 1 1 1 81 ARG HD2 3.203 . 3.12 0.24 7.2947e-01 28099 1 1 1 1 81 ARG HD3 3.159 . 3.1 0.26 8.2048e-01 28099 1 1 1 1 81 ARG HE 7.557 . 7.4 0.63 8.0320e-01 28099 1 1 1 1 81 ARG HH11 7.047 . 6.91 0.46 7.6584e-01 28099 1 1 1 1 81 ARG HH12 7.047 . 6.8 0.33 4.5417e-01 28099 1 1 1 1 81 ARG HH21 6.856 . 6.81 0.48 9.2365e-01 28099 1 1 1 1 81 ARG HH22 6.856 . 6.76 0.36 7.8973e-01 28099 1 1 1 1 81 ARG N 118.050 . 120.8 3.68 4.5489e-01 28099 1 1 1 1 81 ARG NE 103.093 A 84.63 1.68 4.2749e-28 28099 1 1 1 1 81 ARG NH1 98.234 A 73.82 4.62 1.2611e-07 28099 1 1 1 1 81 ARG NH2 98.159 A 73.26 3.32 6.3965e-14 28099 1 1 1 1 87 ASP C 175.948 . 176.4 1.75 7.9619e-01 28099 1 1 1 1 87 ASP CA 49.081 . 54.69 2.03 5.7263e-03 28099 1 1 1 1 87 ASP CB 39.179 . 40.88 1.62 2.9372e-01 28099 1 1 1 1 87 ASP H 7.881 . 8.31 0.58 4.5951e-01 28099 1 1 1 1 87 ASP HA 3.887 . 4.59 0.32 2.8029e-02 28099 1 1 1 1 87 ASP HB2 2.774 . 2.72 0.26 8.3547e-01 28099 1 1 1 1 87 ASP HB3 5.147 A 2.66 0.28 6.5585e-19 28099 1 1 1 1 87 ASP N 126.153 . 120.65 3.86 1.5397e-01 28099 1 1 1 1 113 ARG C 175.910 . 176.41 2.03 8.0545e-01 28099 1 1 1 1 113 ARG CA 53.496 . 56.77 2.31 1.5639e-01 28099 1 1 1 1 113 ARG CB 28.198 . 30.7 1.83 1.7156e-01 28099 1 1 1 1 113 ARG CG 25.069 . 27.21 1.2 7.4397e-02 28099 1 1 1 1 113 ARG CD 40.549 . 43.16 0.88 3.0068e-03 28099 1 1 1 1 113 ARG H 8.239 . 8.24 0.61 9.9869e-01 28099 1 1 1 1 113 ARG HA 4.288 . 4.3 0.46 9.7919e-01 28099 1 1 1 1 113 ARG HB2 1.732 . 1.79 0.27 8.2991e-01 28099 1 1 1 1 113 ARG HB3 1.706 . 1.76 0.28 8.4707e-01 28099 1 1 1 1 113 ARG HG2 1.550 . 1.57 0.27 9.4095e-01 28099 1 1 1 1 113 ARG HG3 1.517 . 1.54 0.29 9.3679e-01 28099 1 1 1 1 113 ARG HD2 3.181 . 3.12 0.24 7.9937e-01 28099 1 1 1 1 113 ARG HD3 3.181 . 3.1 0.26 7.5539e-01 28099 1 1 1 1 113 ARG HE 7.181 . 7.4 0.63 7.2813e-01 28099 1 1 1 1 113 ARG N 122.487 . 120.8 3.68 6.4665e-01 28099 1 1 1 1 113 ARG NE 103.102 A 84.63 1.68 4.0285e-28 28099 1 1 1 1 114 ARG C 175.814 . 176.41 2.03 7.6907e-01 28099 1 1 1 1 114 ARG CA 53.610 . 56.77 2.31 1.7132e-01 28099 1 1 1 1 114 ARG CB 28.118 . 30.7 1.83 1.5827e-01 28099 1 1 1 1 114 ARG CG 25.699 . 27.21 1.2 2.0797e-01 28099 1 1 1 1 114 ARG CD 41.078 . 43.16 0.88 1.7986e-02 28099 1 1 1 1 114 ARG H 8.314 . 8.24 0.61 9.0344e-01 28099 1 1 1 1 114 ARG HA 4.276 . 4.3 0.46 9.5839e-01 28099 1 1 1 1 114 ARG HB2 1.736 . 1.79 0.27 8.4148e-01 28099 1 1 1 1 114 ARG HB3 1.672 . 1.76 0.28 7.5330e-01 28099 1 1 1 1 114 ARG HG2 1.575 . 1.57 0.27 9.8523e-01 28099 1 1 1 1 114 ARG HG3 1.484 . 1.54 0.29 8.4688e-01 28099 1 1 1 1 114 ARG HD2 3.168 . 3.12 0.24 8.4148e-01 28099 1 1 1 1 114 ARG HD3 3.125 . 3.1 0.26 9.2340e-01 28099 1 1 1 1 114 ARG HE 7.550 . 7.4 0.63 8.1181e-01 28099 1 1 1 1 114 ARG N 122.684 . 120.8 3.68 6.0868e-01 28099 1 1 1 1 114 ARG NE 103.416 A 84.63 1.68 4.9871e-29 28099 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 12 ARG LEU 0.75 28099 1 1 1 1 12 ARG LYS 0.23 28099 1 1 1 1 32 ARG LEU 0.58 28099 1 1 1 1 32 ARG LYS 0.33 28099 1 1 1 1 32 ARG ARG 0.07 28099 1 1 1 1 44 ARG LEU 0.59 28099 1 1 1 1 44 ARG LYS 0.39 28099 1 1 1 1 79 ARG LEU 0.67 28099 1 1 1 1 79 ARG LYS 0.31 28099 1 1 1 1 81 ARG LEU 0.79 28099 1 1 1 1 81 ARG LYS 0.19 28099 1 1 1 1 87 ASP ASN 0.71 28099 1 1 1 1 87 ASP ASP 0.15 28099 1 1 1 1 87 ASP GLY 0.06 28099 1 1 1 1 87 ASP LEU 0.02 28099 1 1 1 1 87 ASP PHE 0.02 28099 1 1 1 1 113 ARG LEU 0.66 28099 1 1 1 1 113 ARG LYS 0.32 28099 1 1 1 1 114 ARG LEU 0.58 28099 1 1 1 1 114 ARG LYS 0.38 28099 1 1 1 1 114 ARG ARG 0.02 28099 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 28099 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 28099 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 28099 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 28099 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 28099 _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_