data_AVS_bmrb_pdb_report_5628 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5628 _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 5628 1 1 1 1 39 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 5628 1 1 1 1 39 PHE . . . . . . "HA > HB3" 0.9955 5628 1 1 1 1 40 ASP Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 1.0000 5628 1 1 1 1 53 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 0.9993 5628 1 1 1 1 108 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5628 1 1 1 1 109 PHE Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 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 5628 1 1 1 1 39 PHE CA 61.0 . 58.25 2.73 3.1378e-01 5628 1 1 1 1 39 PHE CB 37.2 . 39.95 2.04 1.7765e-01 5628 1 1 1 1 39 PHE CD1 131.3 . 131.38 1.38 9.5377e-01 5628 1 1 1 1 39 PHE CE1 130.2 . 130.48 1.29 8.2817e-01 5628 1 1 1 1 39 PHE CZ 129.4 . 129.11 1.68 8.6295e-01 5628 1 1 1 1 39 PHE H 7.99 . 8.42 0.74 5.6119e-01 5628 1 1 1 1 39 PHE HA 1.78 M 4.62 0.58 9.7533e-07 5628 1 1 1 1 39 PHE HB2 2.07 . 2.99 0.37 1.2901e-02 5628 1 1 1 1 39 PHE HB3 1.83 . 2.97 0.38 2.6998e-03 5628 1 1 1 1 39 PHE HD1 6.04 . 6.91 0.82 2.8870e-01 5628 1 1 1 1 39 PHE HD2 6.04 . 6.89 0.86 3.2297e-01 5628 1 1 1 1 39 PHE HE1 6.89 . 6.95 0.82 9.4167e-01 5628 1 1 1 1 39 PHE HE2 6.89 . 6.94 0.86 9.5364e-01 5628 1 1 1 1 39 PHE HZ 6.89 . 6.92 0.8 9.7009e-01 5628 1 1 1 1 39 PHE N 123.2 . 120.69 4.18 5.4819e-01 5628 1 1 1 1 40 ASP CA 51.1 . 54.52 2.1 1.0340e-01 5628 1 1 1 1 40 ASP CB 42.2 . 40.7 1.67 3.6908e-01 5628 1 1 1 1 40 ASP H 4.16 M 8.33 0.57 2.5587e-13 5628 1 1 1 1 40 ASP HA 4.76 . 4.61 0.31 6.2848e-01 5628 1 1 1 1 40 ASP HB2 2.87 . 2.74 0.29 6.5395e-01 5628 1 1 1 1 40 ASP HB3 2.57 . 2.7 0.29 6.5395e-01 5628 1 1 1 1 40 ASP N 125.2 . 120.73 4.2 2.8720e-01 5628 1 1 1 1 53 PHE CA 53.5 . 58.25 2.73 8.1872e-02 5628 1 1 1 1 53 PHE CB 38.8 . 39.95 2.04 5.7294e-01 5628 1 1 1 1 53 PHE CD1 132.4 . 131.38 1.38 4.5983e-01 5628 1 1 1 1 53 PHE CE1 131.0 . 130.48 1.29 6.8687e-01 5628 1 1 1 1 53 PHE CZ 129.3 . 129.11 1.68 9.0996e-01 5628 1 1 1 1 53 PHE H 5.40 M 8.42 0.74 4.4827e-05 5628 1 1 1 1 53 PHE HA 5.41 . 4.62 0.58 1.7318e-01 5628 1 1 1 1 53 PHE HB2 3.06 . 2.99 0.37 8.4994e-01 5628 1 1 1 1 53 PHE HB3 2.71 . 2.97 0.38 4.9384e-01 5628 1 1 1 1 53 PHE HD1 6.92 . 6.91 0.82 9.9027e-01 5628 1 1 1 1 53 PHE HD2 6.92 . 6.89 0.86 9.7217e-01 5628 1 1 1 1 53 PHE HE1 7.13 . 6.95 0.82 8.2625e-01 5628 1 1 1 1 53 PHE HE2 7.13 . 6.94 0.86 8.2515e-01 5628 1 1 1 1 53 PHE HZ 7.08 . 6.92 0.8 8.4148e-01 5628 1 1 1 1 53 PHE N 114.1 . 120.69 4.18 1.1490e-01 5628 1 1 1 1 108 ALA CA 54.1 . 53.16 2.06 6.4817e-01 5628 1 1 1 1 108 ALA CB 19.1 . 18.9 1.85 9.1391e-01 5628 1 1 1 1 108 ALA H 3.80 M 8.2 0.6 2.2450e-13 5628 1 1 1 1 108 ALA HA 3.47 . 4.26 0.42 5.9979e-02 5628 1 1 1 1 108 ALA HB 0.04 S 1.38 0.25 8.3222e-08 5628 1 1 1 1 108 ALA N 123.6 . 123.23 3.7 9.2034e-01 5628 1 1 1 1 109 PHE CA 61.3 . 58.25 2.73 2.6390e-01 5628 1 1 1 1 109 PHE CB 34.1 . 39.95 2.04 4.1354e-03 5628 1 1 1 1 109 PHE CD1 130.1 . 131.38 1.38 3.5365e-01 5628 1 1 1 1 109 PHE CE1 131.5 . 130.48 1.29 4.2912e-01 5628 1 1 1 1 109 PHE CZ 130.2 . 129.11 1.68 5.1646e-01 5628 1 1 1 1 109 PHE H 4.81 M 8.42 0.74 1.0696e-06 5628 1 1 1 1 109 PHE HA 3.86 . 4.62 0.58 1.9008e-01 5628 1 1 1 1 109 PHE HB2 2.66 . 2.99 0.37 3.7245e-01 5628 1 1 1 1 109 PHE HB3 0.57 M 2.97 0.38 2.6879e-10 5628 1 1 1 1 109 PHE HD1 6.31 . 6.91 0.82 4.6435e-01 5628 1 1 1 1 109 PHE HD2 6.31 . 6.89 0.86 5.0005e-01 5628 1 1 1 1 109 PHE HE1 5.51 . 6.95 0.82 7.9072e-02 5628 1 1 1 1 109 PHE HE2 5.51 . 6.94 0.86 9.6354e-02 5628 1 1 1 1 109 PHE HZ 5.38 . 6.92 0.8 5.4229e-02 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 5628 1 1 1 1 39 PHE PHE 0.39 5628 1 1 1 1 39 PHE TYR 0.3 5628 1 1 1 1 39 PHE CYS 0.29 5628 1 1 1 1 40 ASP ASP 0.3 5628 1 1 1 1 40 ASP LEU 0.2 5628 1 1 1 1 40 ASP CYS 0.15 5628 1 1 1 1 40 ASP ASN 0.11 5628 1 1 1 1 40 ASP ARG 0.06 5628 1 1 1 1 40 ASP LYS 0.06 5628 1 1 1 1 40 ASP GLY 0.04 5628 1 1 1 1 40 ASP PHE 0.03 5628 1 1 1 1 40 ASP TYR 0.02 5628 1 1 1 1 53 PHE TYR 0.4 5628 1 1 1 1 53 PHE PHE 0.33 5628 1 1 1 1 53 PHE CYS 0.25 5628 1 1 1 1 108 ALA ALA 0.56 5628 1 1 1 1 108 ALA MET 0.37 5628 1 1 1 1 108 ALA CYS 0.03 5628 1 1 1 1 109 PHE CYS 0.76 5628 1 1 1 1 109 PHE TYR 0.16 5628 1 1 1 1 109 PHE PHE 0.06 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5628 _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 5628 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 5628 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5628 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5628 _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_