data_AVS_bmrb_pdb_report_25043 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25043 _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 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 25043 1 1 1 1 60 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 25043 1 1 1 1 110 ARG Anomalous Indeterminable Consistent Suspicious Indeterminable Anomalous . . 25043 1 1 1 1 121 ARG Anomalous Indeterminable Consistent Consistent Indeterminable Anomalous . . 25043 1 1 1 1 125 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HA > HB2" 1.0000 25043 1 1 1 1 125 PRO . . . . . . "HA > HB3" 0.9996 25043 1 1 1 1 125 PRO . . . . . . "HA > HG2" 1.0000 25043 1 1 1 1 125 PRO . . . . . . "HA > HG3" 1.0000 25043 1 1 1 1 154 ARG Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 25043 1 1 1 1 167 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 25043 1 1 1 2 1 ALA UNSUPPORTED . . . . . . . 25043 1 1 1 2 2 CYS UNSUPPORTED . . . . . . . 25043 1 1 1 2 3 ALA UNSUPPORTED . . . . . . . 25043 1 1 1 2 4 CYS UNSUPPORTED . . . . . . . 25043 1 1 1 2 5 ALA UNSUPPORTED . . . . . . . 25043 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 ARG CB 28.098 . 30.7 1.83 1.5507e-01 25043 1 1 1 1 24 ARG CD 40.787 . 43.16 0.88 7.0053e-03 25043 1 1 1 1 24 ARG H 8.480 . 8.24 0.61 6.9399e-01 25043 1 1 1 1 24 ARG HB2 1.937 . 1.79 0.27 5.8614e-01 25043 1 1 1 1 24 ARG HB3 1.737 . 1.76 0.28 9.3453e-01 25043 1 1 1 1 24 ARG HD2 2.763 . 3.12 0.24 1.3688e-01 25043 1 1 1 1 24 ARG HD3 2.367 . 3.1 0.26 4.8139e-03 25043 1 1 1 1 24 ARG HE 6.667 . 7.4 0.63 2.4463e-01 25043 1 1 1 1 24 ARG N 118.893 . 120.8 3.68 6.0431e-01 25043 1 1 1 1 24 ARG NE 119.221 A 84.63 1.68 0.0000e+00 25043 1 1 1 1 60 ARG CA 57.918 . 56.77 2.31 6.1921e-01 25043 1 1 1 1 60 ARG CB 29.954 . 30.7 1.83 6.8353e-01 25043 1 1 1 1 60 ARG CG 26.860 . 27.21 1.2 7.7054e-01 25043 1 1 1 1 60 ARG CD 41.779 . 43.16 0.88 1.1657e-01 25043 1 1 1 1 60 ARG H 8.163 . 8.24 0.61 8.9955e-01 25043 1 1 1 1 60 ARG HA 4.236 . 4.3 0.46 8.8935e-01 25043 1 1 1 1 60 ARG HB2 2.021 . 1.79 0.27 3.9224e-01 25043 1 1 1 1 60 ARG HB3 1.910 . 1.76 0.28 5.9216e-01 25043 1 1 1 1 60 ARG HG2 2.402 . 1.57 0.27 2.0597e-03 25043 1 1 1 1 60 ARG HG3 2.370 . 1.54 0.29 4.2089e-03 25043 1 1 1 1 60 ARG HD2 3.797 . 3.12 0.24 4.7899e-03 25043 1 1 1 1 60 ARG HD3 3.413 . 3.1 0.26 2.2865e-01 25043 1 1 1 1 60 ARG HE 7.655 . 7.4 0.63 6.8565e-01 25043 1 1 1 1 60 ARG N 118.805 . 120.8 3.68 5.8774e-01 25043 1 1 1 1 60 ARG NE 114.643 A 84.63 1.68 2.2140e-71 25043 1 1 1 1 110 ARG H 10.666 S 8.24 0.61 6.9776e-05 25043 1 1 1 1 110 ARG HB2 2.162 . 1.79 0.27 1.6827e-01 25043 1 1 1 1 110 ARG HB3 1.867 . 1.76 0.28 7.0236e-01 25043 1 1 1 1 110 ARG HG2 1.656 . 1.57 0.27 7.5009e-01 25043 1 1 1 1 110 ARG HG3 1.656 . 1.54 0.29 6.8916e-01 25043 1 1 1 1 110 ARG HD2 3.189 . 3.12 0.24 7.7373e-01 25043 1 1 1 1 110 ARG HD3 3.189 . 3.1 0.26 7.3212e-01 25043 1 1 1 1 110 ARG HE 9.368 . 7.4 0.63 1.7853e-03 25043 1 1 1 1 110 ARG N 120.597 . 120.8 3.68 9.5601e-01 25043 1 1 1 1 110 ARG NE 123.003 A 84.63 1.68 0.0000e+00 25043 1 1 1 1 121 ARG HB2 1.867 . 1.79 0.27 7.7550e-01 25043 1 1 1 1 121 ARG HB3 1.867 . 1.76 0.28 7.0236e-01 25043 1 1 1 1 121 ARG HG2 1.540 . 1.57 0.27 9.1153e-01 25043 1 1 1 1 121 ARG HG3 1.540 . 1.54 0.29 1.0000e+00 25043 1 1 1 1 121 ARG HD2 2.837 . 3.12 0.24 2.3833e-01 25043 1 1 1 1 121 ARG HD3 2.837 . 3.1 0.26 3.1176e-01 25043 1 1 1 1 121 ARG HE 7.006 . 7.4 0.63 5.3171e-01 25043 1 1 1 1 121 ARG NE 118.578 A 84.63 1.68 0.0000e+00 25043 1 1 1 1 125 PRO CA 60.470 . 63.33 1.52 5.9893e-02 25043 1 1 1 1 125 PRO CB 29.552 . 31.85 1.18 5.1480e-02 25043 1 1 1 1 125 PRO CG 25.138 . 27.17 1.09 6.2291e-02 25043 1 1 1 1 125 PRO HA 1.442 A 4.4 0.33 3.1414e-19 25043 1 1 1 1 125 PRO HB2 1.651 . 2.08 0.35 2.2031e-01 25043 1 1 1 1 125 PRO HB3 1.500 . 2 0.36 1.6487e-01 25043 1 1 1 1 125 PRO HG2 2.060 . 1.93 0.31 6.7496e-01 25043 1 1 1 1 125 PRO HG3 2.060 . 1.9 0.33 6.2778e-01 25043 1 1 1 1 154 ARG CA 52.812 . 56.77 2.31 8.6635e-02 25043 1 1 1 1 154 ARG CD 41.205 . 43.16 0.88 2.6311e-02 25043 1 1 1 1 154 ARG H 8.431 . 8.24 0.61 7.5419e-01 25043 1 1 1 1 154 ARG HA 4.584 . 4.3 0.46 5.3698e-01 25043 1 1 1 1 154 ARG HD2 2.746 . 3.12 0.24 1.1915e-01 25043 1 1 1 1 154 ARG HD3 2.075 S 3.1 0.26 8.0701e-05 25043 1 1 1 1 154 ARG HE 7.991 . 7.4 0.63 3.4820e-01 25043 1 1 1 1 154 ARG HH11 6.468 . 6.91 0.46 3.3662e-01 25043 1 1 1 1 154 ARG HH12 6.468 . 6.8 0.33 3.1439e-01 25043 1 1 1 1 154 ARG N 123.332 . 120.8 3.68 4.9143e-01 25043 1 1 1 1 154 ARG NE 117.630 A 84.63 1.68 6.6547e-86 25043 1 1 1 1 154 ARG NH1 104.697 A 73.82 4.62 2.3357e-11 25043 1 1 1 1 167 ARG CA 53.825 . 56.77 2.31 2.0235e-01 25043 1 1 1 1 167 ARG CB 29.319 . 30.7 1.83 4.5046e-01 25043 1 1 1 1 167 ARG CG 24.774 . 27.21 1.2 4.2357e-02 25043 1 1 1 1 167 ARG CD 40.627 . 43.16 0.88 3.9969e-03 25043 1 1 1 1 167 ARG H 8.809 . 8.24 0.61 3.5093e-01 25043 1 1 1 1 167 ARG HA 4.656 . 4.3 0.46 4.3898e-01 25043 1 1 1 1 167 ARG HB2 2.440 . 1.79 0.27 1.6066e-02 25043 1 1 1 1 167 ARG HB3 2.039 . 1.76 0.28 3.1904e-01 25043 1 1 1 1 167 ARG HG2 1.858 . 1.57 0.27 2.8612e-01 25043 1 1 1 1 167 ARG HG3 1.796 . 1.54 0.29 3.7737e-01 25043 1 1 1 1 167 ARG HD2 3.416 . 3.12 0.24 2.1745e-01 25043 1 1 1 1 167 ARG HD3 3.416 . 3.1 0.26 2.2422e-01 25043 1 1 1 1 167 ARG HE 7.585 . 7.4 0.63 7.6902e-01 25043 1 1 1 1 167 ARG N 116.825 . 120.8 3.68 2.8007e-01 25043 1 1 1 1 167 ARG NE 118.540 A 84.63 1.68 0.0000e+00 25043 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 ARG ILE 0.45 25043 1 1 1 1 24 ARG LEU 0.29 25043 1 1 1 1 24 ARG LYS 0.24 25043 1 1 1 1 60 ARG CYS 0.47 25043 1 1 1 1 60 ARG ARG 0.29 25043 1 1 1 1 60 ARG LYS 0.2 25043 1 1 1 1 60 ARG LEU 0.01 25043 1 1 1 1 125 PRO CYS 0.56 25043 1 1 1 1 125 PRO LYS 0.31 25043 1 1 1 1 125 PRO ARG 0.08 25043 1 1 1 1 125 PRO VAL 0.01 25043 1 1 1 1 125 PRO PRO 0.01 25043 1 1 1 1 154 ARG ASP 0.37 25043 1 1 1 1 154 ARG LEU 0.2 25043 1 1 1 1 154 ARG ASN 0.17 25043 1 1 1 1 154 ARG LYS 0.07 25043 1 1 1 1 154 ARG PHE 0.06 25043 1 1 1 1 154 ARG CYS 0.05 25043 1 1 1 1 154 ARG TYR 0.04 25043 1 1 1 1 154 ARG ARG 0.01 25043 1 1 1 1 167 ARG CYS 0.41 25043 1 1 1 1 167 ARG LYS 0.4 25043 1 1 1 1 167 ARG LEU 0.16 25043 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25043 _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 25043 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25043 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25043 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25043 _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_