data_AVS_bmrb_pdb_report_16558 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16558 _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 9 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16558 1 1 1 1 10 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16558 1 1 1 1 103 ARG Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 16558 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 9 THR C 169.086 . 174.54 1.76 1.9426e-03 16558 1 1 1 1 9 THR CA 59.156 . 62.22 2.59 2.3680e-01 16558 1 1 1 1 9 THR CB 68.263 . 69.73 1.63 3.6812e-01 16558 1 1 1 1 9 THR CG2 19.927 . 21.55 1.11 1.4370e-01 16558 1 1 1 1 9 THR H 5.169 A 8.24 0.62 7.2993e-07 16558 1 1 1 1 9 THR HA 3.812 . 4.46 0.48 1.7702e-01 16558 1 1 1 1 9 THR HB 3.971 . 4.17 0.33 5.4649e-01 16558 1 1 1 1 9 THR HG21 0.923 . 1.14 0.23 3.4544e-01 16558 1 1 1 1 9 THR HG22 0.923 . 1.14 0.23 3.4544e-01 16558 1 1 1 1 9 THR HG23 0.923 . 1.14 0.23 3.4544e-01 16558 1 1 1 1 9 THR N 120.344 . 115.42 4.75 2.9991e-01 16558 1 1 1 1 10 ARG C 175.281 . 176.41 2.03 5.7810e-01 16558 1 1 1 1 10 ARG CA 55.720 . 56.77 2.31 6.4944e-01 16558 1 1 1 1 10 ARG CB 30.919 . 30.7 1.83 9.0474e-01 16558 1 1 1 1 10 ARG CG 28.676 . 27.21 1.2 2.2183e-01 16558 1 1 1 1 10 ARG CD 43.675 . 43.16 0.88 5.5839e-01 16558 1 1 1 1 10 ARG CZ 159.776 . 159.97 2.95 9.4757e-01 16558 1 1 1 1 10 ARG H 7.864 . 8.24 0.61 5.3763e-01 16558 1 1 1 1 10 ARG HA 4.131 . 4.3 0.46 7.1333e-01 16558 1 1 1 1 10 ARG HB2 1.952 . 1.79 0.27 5.4851e-01 16558 1 1 1 1 10 ARG HB3 1.622 . 1.76 0.28 6.2211e-01 16558 1 1 1 1 10 ARG HG2 1.729 . 1.57 0.27 5.5594e-01 16558 1 1 1 1 10 ARG HG3 1.603 . 1.54 0.29 8.2802e-01 16558 1 1 1 1 10 ARG HD2 3.317 . 3.12 0.24 4.1174e-01 16558 1 1 1 1 10 ARG HD3 3.317 . 3.1 0.26 4.0393e-01 16558 1 1 1 1 10 ARG HE 7.542 . 7.4 0.63 8.2167e-01 16558 1 1 1 1 10 ARG N 120.434 . 120.8 3.68 9.2078e-01 16558 1 1 1 1 10 ARG NE 115.053 A 84.63 1.68 2.7097e-73 16558 1 1 1 1 103 ARG C 174.833 . 176.41 2.03 4.3725e-01 16558 1 1 1 1 103 ARG CA 56.662 . 56.77 2.31 9.6271e-01 16558 1 1 1 1 103 ARG CB 33.005 . 30.7 1.83 2.0783e-01 16558 1 1 1 1 103 ARG CG 25.555 . 27.21 1.2 1.6784e-01 16558 1 1 1 1 103 ARG CD 43.303 . 43.16 0.88 8.7091e-01 16558 1 1 1 1 103 ARG CZ 159.761 . 159.97 2.95 9.4352e-01 16558 1 1 1 1 103 ARG H 9.879 . 8.24 0.61 7.2122e-03 16558 1 1 1 1 103 ARG HA 4.520 . 4.3 0.46 6.3246e-01 16558 1 1 1 1 103 ARG HB2 1.623 . 1.79 0.27 5.3623e-01 16558 1 1 1 1 103 ARG HB3 1.623 . 1.76 0.28 6.2464e-01 16558 1 1 1 1 103 ARG HG2 1.512 . 1.57 0.27 8.2991e-01 16558 1 1 1 1 103 ARG HG3 1.512 . 1.54 0.29 9.2308e-01 16558 1 1 1 1 103 ARG HD2 3.272 . 3.12 0.24 5.2652e-01 16558 1 1 1 1 103 ARG HD3 2.752 . 3.1 0.26 1.8075e-01 16558 1 1 1 1 103 ARG HE 9.061 . 7.4 0.63 8.3764e-03 16558 1 1 1 1 103 ARG HH11 9.772 S 6.91 0.46 4.9167e-10 16558 1 1 1 1 103 ARG HH12 8.530 S 6.8 0.33 1.5848e-07 16558 1 1 1 1 103 ARG HH21 6.650 . 6.81 0.48 7.3888e-01 16558 1 1 1 1 103 ARG HH22 6.650 . 6.76 0.36 7.5994e-01 16558 1 1 1 1 103 ARG N 137.523 S 120.8 3.68 5.5120e-06 16558 1 1 1 1 103 ARG NE 115.336 A 84.63 1.68 1.2530e-74 16558 1 1 1 1 103 ARG NH1 75.320 . 73.82 4.62 7.4543e-01 16558 1 1 1 1 103 ARG NH2 71.783 . 73.26 3.32 6.5641e-01 16558 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 9 THR THR 0.63 16558 1 1 1 1 9 THR CYS 0.3 16558 1 1 1 1 9 THR SER 0.02 16558 1 1 1 1 9 THR ALA 0.02 16558 1 1 1 1 10 ARG ARG 0.47 16558 1 1 1 1 10 ARG CYS 0.4 16558 1 1 1 1 10 ARG GLY 0.11 16558 1 1 1 1 103 ARG CYS 0.54 16558 1 1 1 1 103 ARG ARG 0.38 16558 1 1 1 1 103 ARG GLY 0.07 16558 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16558 _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 16558 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16558 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16558 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16558 _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_