data_AVS_bmrb_pdb_report_6597 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6597 _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 6597 1 1 1 1 22 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6597 1 1 1 1 29 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6597 1 1 1 1 50 HIS Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 6597 1 1 1 1 77 ARG 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 6597 1 1 1 1 22 PHE C 177.280 . 175.49 2.13 4.0070e-01 6597 1 1 1 1 22 PHE CA 59.194 . 58.25 2.73 7.2950e-01 6597 1 1 1 1 22 PHE CB 40.853 . 39.95 2.04 6.5802e-01 6597 1 1 1 1 22 PHE CD1 134.460 M 131.38 1.38 2.5623e-02 6597 1 1 1 1 22 PHE CD2 134.460 . 131.33 1.48 3.4441e-02 6597 1 1 1 1 22 PHE CE1 130.170 . 130.48 1.29 8.1009e-01 6597 1 1 1 1 22 PHE CE2 130.170 . 130.6 0.97 6.5755e-01 6597 1 1 1 1 22 PHE CZ 136.300 S 129.11 1.68 1.8709e-05 6597 1 1 1 1 22 PHE H 9.006 . 8.42 0.74 4.2842e-01 6597 1 1 1 1 22 PHE HA 4.159 . 4.62 0.58 4.2671e-01 6597 1 1 1 1 22 PHE HB2 3.584 . 2.99 0.37 1.0840e-01 6597 1 1 1 1 22 PHE HB3 2.422 . 2.97 0.38 1.4927e-01 6597 1 1 1 1 22 PHE HD1 7.494 . 6.91 0.82 4.7634e-01 6597 1 1 1 1 22 PHE HD2 7.494 . 6.89 0.86 4.8248e-01 6597 1 1 1 1 22 PHE HE1 7.325 . 6.95 0.82 6.4744e-01 6597 1 1 1 1 22 PHE HE2 7.325 . 6.94 0.86 6.5439e-01 6597 1 1 1 1 22 PHE HZ 5.550 . 6.92 0.8 8.6805e-02 6597 1 1 1 1 22 PHE N 124.145 . 120.69 4.18 4.0849e-01 6597 1 1 1 1 29 CYS C 175.433 . 174.78 1.99 7.4281e-01 6597 1 1 1 1 29 CYS CA 60.214 . 57.43 3.41 4.1426e-01 6597 1 1 1 1 29 CYS CB 25.657 . 34.15 6.77 2.0966e-01 6597 1 1 1 1 29 CYS H 8.340 . 8.42 0.66 9.0352e-01 6597 1 1 1 1 29 CYS HA 3.190 . 4.73 0.57 6.8975e-03 6597 1 1 1 1 29 CYS HB2 1.756 . 2.95 0.43 5.4906e-03 6597 1 1 1 1 29 CYS HB3 1.575 . 2.98 0.45 1.7949e-03 6597 1 1 1 1 29 CYS HG 2.706 M 1.66 0.48 2.9319e-02 6597 1 1 1 1 29 CYS N 120.118 . 119.95 4.79 9.7202e-01 6597 1 1 1 1 50 HIS CA 56.984 . 56.37 2.4 7.9808e-01 6597 1 1 1 1 50 HIS CB 32.400 . 29.95 2.15 2.5448e-01 6597 1 1 1 1 50 HIS CD2 115.737 . 119.84 3.3 2.1374e-01 6597 1 1 1 1 50 HIS CE1 137.450 . 136.05 3.58 6.9575e-01 6597 1 1 1 1 50 HIS H 8.819 . 8.25 0.74 4.4194e-01 6597 1 1 1 1 50 HIS HA 3.785 . 4.62 0.51 1.0158e-01 6597 1 1 1 1 50 HIS HB2 2.600 . 3.12 0.43 2.2655e-01 6597 1 1 1 1 50 HIS HB3 1.885 . 3.11 0.45 6.4845e-03 6597 1 1 1 1 50 HIS HD2 4.224 S 7.08 0.5 1.1166e-08 6597 1 1 1 1 50 HIS HE1 7.408 . 8.08 0.57 2.3842e-01 6597 1 1 1 1 50 HIS HE2 7.427 . 10.43 3.11 3.3425e-01 6597 1 1 1 1 50 HIS N 133.760 M 119.44 4.52 1.5342e-03 6597 1 1 1 1 77 ARG C 173.698 . 176.49 2.16 1.9615e-01 6597 1 1 1 1 77 ARG CA 54.824 . 56.95 2.41 3.7769e-01 6597 1 1 1 1 77 ARG CB 32.300 . 30.66 1.77 3.5416e-01 6597 1 1 1 1 77 ARG CG 24.090 . 27.31 1.65 5.0996e-02 6597 1 1 1 1 77 ARG CD 43.833 . 43.1 1.1 5.0518e-01 6597 1 1 1 1 77 ARG H 8.851 . 8.24 0.6 3.0852e-01 6597 1 1 1 1 77 ARG HA 4.552 . 4.27 0.44 5.2158e-01 6597 1 1 1 1 77 ARG HB2 1.429 . 1.79 0.28 1.9730e-01 6597 1 1 1 1 77 ARG HB3 1.244 . 1.78 0.28 5.5584e-02 6597 1 1 1 1 77 ARG HG2 -0.688 M 1.58 0.27 4.4648e-17 6597 1 1 1 1 77 ARG HG3 -0.048 S 1.58 0.27 1.6434e-09 6597 1 1 1 1 77 ARG HD2 2.196 S 3.13 0.23 4.8890e-05 6597 1 1 1 1 77 ARG HD3 1.820 S 3.13 0.22 2.6080e-09 6597 1 1 1 1 77 ARG N 120.385 . 120.61 3.9 9.5399e-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 6597 1 1 1 1 22 PHE CYS 0.99 6597 1 1 1 1 29 CYS ILE 0.32 6597 1 1 1 1 29 CYS CYS 0.17 6597 1 1 1 1 29 CYS LYS 0.14 6597 1 1 1 1 29 CYS ARG 0.12 6597 1 1 1 1 29 CYS LEU 0.05 6597 1 1 1 1 29 CYS PRO 0.04 6597 1 1 1 1 29 CYS TRP 0.04 6597 1 1 1 1 29 CYS GLN 0.02 6597 1 1 1 1 29 CYS HIS 0.02 6597 1 1 1 1 29 CYS VAL 0.01 6597 1 1 1 1 29 CYS GLU 0.01 6597 1 1 1 1 50 HIS CYS 0.46 6597 1 1 1 1 50 HIS HIS 0.26 6597 1 1 1 1 50 HIS TRP 0.26 6597 1 1 1 1 77 ARG CYS 0.49 6597 1 1 1 1 77 ARG GLY 0.19 6597 1 1 1 1 77 ARG LYS 0.15 6597 1 1 1 1 77 ARG ARG 0.14 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6597 _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 6597 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 6597 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6597 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6597 _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_