data_AVS_bmrb_pdb_report_447 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 447 _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 447 1 1 1 1 1 ALA Anomalous Consistent Consistent Consistent Consistent Anomalous . . 447 1 1 1 1 18 ILE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HB > HG2" 0.9950 447 1 1 1 1 42 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 447 1 1 1 1 75 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 447 1 1 1 1 92 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 447 1 1 1 1 98 TYR Anomalous Suspicious Consistent Consistent Anomalous 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 447 1 1 1 1 1 ALA C 171.3 . 177.8 2.18 2.8670e-03 447 1 1 1 1 1 ALA CA 50 . 53.16 2.06 1.2503e-01 447 1 1 1 1 1 ALA CB 18.1 . 18.9 1.85 6.6543e-01 447 1 1 1 1 1 ALA HA 3.92 . 4.26 0.42 4.1821e-01 447 1 1 1 1 1 ALA HB 1.13 . 1.38 0.25 3.1731e-01 447 1 1 1 1 1 ALA N 40.8 M 123.23 3.7 0.0000e+00 447 1 1 1 1 18 ILE CA 57.8 . 61.59 2.78 1.7278e-01 447 1 1 1 1 18 ILE CB 40.7 . 38.58 2.09 3.1041e-01 447 1 1 1 1 18 ILE CG1 24.1 . 27.65 2.32 1.2597e-01 447 1 1 1 1 18 ILE CG2 17.5 . 17.36 1.6 9.3027e-01 447 1 1 1 1 18 ILE CD1 12.7 . 13.41 1.91 7.1010e-01 447 1 1 1 1 18 ILE H 9.25 . 8.26 0.71 1.6321e-01 447 1 1 1 1 18 ILE HA 4.88 . 4.2 0.56 2.2464e-01 447 1 1 1 1 18 ILE HB 1.95 . 1.8 0.31 6.2848e-01 447 1 1 1 1 18 ILE HG2 1.98 M 0.8 0.29 4.7222e-05 447 1 1 1 1 18 ILE HG12 1.11 . 1.3 0.4 6.3479e-01 447 1 1 1 1 18 ILE HG13 1.4 . 1.24 0.4 6.8916e-01 447 1 1 1 1 18 ILE HD1 .67 . 0.7 0.3 9.2034e-01 447 1 1 1 1 18 ILE N 121.1 . 121.6 4.72 9.1564e-01 447 1 1 1 1 42 ARG CZ 157.1 M 159.01 0.87 2.8135e-02 447 1 1 1 1 42 ARG HE 7.13 . 7.32 0.52 7.1482e-01 447 1 1 1 1 42 ARG NE 84.9 . 89.8 12.83 7.0252e-01 447 1 1 1 1 42 ARG NH1 71.4 . 74.78 11.38 7.6646e-01 447 1 1 1 1 42 ARG NH2 73.2 . 75.84 11.44 8.1749e-01 447 1 1 1 1 75 TYR CA 59.5 . 58.02 2.64 5.7507e-01 447 1 1 1 1 75 TYR CB 37.5 . 39.16 2.23 4.5664e-01 447 1 1 1 1 75 TYR CG 130.7 . 129.29 1.21 2.4390e-01 447 1 1 1 1 75 TYR CD1 131.4 . 132.54 1.35 3.9842e-01 447 1 1 1 1 75 TYR CD2 131.4 . 132.26 1.99 6.6562e-01 447 1 1 1 1 75 TYR CE1 116.6 . 117.81 2.09 5.6262e-01 447 1 1 1 1 75 TYR CE2 116.6 . 117.91 2.6 6.1437e-01 447 1 1 1 1 75 TYR CZ 150.2 M 156.37 2.5 1.3587e-02 447 1 1 1 1 75 TYR H 7.96 . 8.37 0.75 5.8461e-01 447 1 1 1 1 75 TYR HA 5.02 . 4.63 0.56 4.8616e-01 447 1 1 1 1 75 TYR HB2 2.67 . 2.91 0.37 5.1657e-01 447 1 1 1 1 75 TYR HB3 2.79 . 2.91 0.37 7.4569e-01 447 1 1 1 1 75 TYR HD1 7.33 . 6.87 0.65 4.7914e-01 447 1 1 1 1 75 TYR HD2 7.33 . 6.86 0.68 4.8945e-01 447 1 1 1 1 75 TYR HE1 6.77 . 6.64 0.58 8.2265e-01 447 1 1 1 1 75 TYR HE2 6.77 . 6.63 0.61 8.1847e-01 447 1 1 1 1 75 TYR N 120.1 . 120.79 4.69 8.8304e-01 447 1 1 1 1 92 HIS C 176.7 . 175.19 2.14 4.8043e-01 447 1 1 1 1 92 HIS CA 57.2 . 56.37 2.4 7.2947e-01 447 1 1 1 1 92 HIS CB 24.6 . 29.95 2.15 1.2833e-02 447 1 1 1 1 92 HIS CG 138 M 130.59 3.41 2.9779e-02 447 1 1 1 1 92 HIS CD2 116.3 . 119.84 3.3 2.8339e-01 447 1 1 1 1 92 HIS CE1 136.5 . 136.05 3.58 8.9997e-01 447 1 1 1 1 92 HIS H 9.14 . 8.25 0.74 2.2909e-01 447 1 1 1 1 92 HIS HA 4.52 . 4.62 0.51 8.4455e-01 447 1 1 1 1 92 HIS HB2 3.31 . 3.12 0.43 6.5859e-01 447 1 1 1 1 92 HIS HB3 3.39 . 3.11 0.45 5.3380e-01 447 1 1 1 1 92 HIS HD2 7.18 . 7.08 0.5 8.4148e-01 447 1 1 1 1 92 HIS HE1 7.81 . 8.08 0.57 6.3572e-01 447 1 1 1 1 92 HIS N 113.8 . 119.44 4.52 2.1211e-01 447 1 1 1 1 92 HIS ND1 243.1 . 190.74 22.84 2.1879e-02 447 1 1 1 1 92 HIS NE2 168.6 . 179.81 13.86 4.1863e-01 447 1 1 1 1 98 TYR CA 57.4 . 58.02 2.64 8.1433e-01 447 1 1 1 1 98 TYR CB 38.3 . 39.16 2.23 6.9976e-01 447 1 1 1 1 98 TYR CG 130.7 . 129.29 1.21 2.4390e-01 447 1 1 1 1 98 TYR CD1 116.6 M 132.54 1.35 3.5741e-32 447 1 1 1 1 98 TYR CD2 116.6 M 132.26 1.99 3.5650e-15 447 1 1 1 1 98 TYR CE1 131.6 S 117.81 2.09 4.1650e-11 447 1 1 1 1 98 TYR CE2 131.6 S 117.91 2.6 1.3990e-07 447 1 1 1 1 98 TYR CZ 155.5 . 156.37 2.5 7.2784e-01 447 1 1 1 1 98 TYR H 7.07 . 8.37 0.75 8.3037e-02 447 1 1 1 1 98 TYR HA 4.38 . 4.63 0.56 6.5529e-01 447 1 1 1 1 98 TYR HB2 2.81 . 2.91 0.37 7.8695e-01 447 1 1 1 1 98 TYR HB3 3.17 . 2.91 0.37 4.8224e-01 447 1 1 1 1 98 TYR HD1 7.13 . 6.87 0.65 6.8916e-01 447 1 1 1 1 98 TYR HD2 7.13 . 6.86 0.68 6.9132e-01 447 1 1 1 1 98 TYR HE1 6.79 . 6.64 0.58 7.9593e-01 447 1 1 1 1 98 TYR HE2 6.79 . 6.63 0.61 7.9309e-01 447 1 1 1 1 98 TYR N 125.2 . 120.79 4.69 3.4706e-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 447 1 1 1 1 1 ALA ALA 0.97 447 1 1 1 1 1 ALA CYS 0.01 447 1 1 1 1 18 ILE CYS 0.59 447 1 1 1 1 18 ILE ILE 0.35 447 1 1 1 1 18 ILE ALA 0.05 447 1 1 1 1 42 ARG TYR 0.96 447 1 1 1 1 42 ARG ARG 0.03 447 1 1 1 1 75 TYR CYS 0.76 447 1 1 1 1 75 TYR TYR 0.22 447 1 1 1 1 92 HIS CYS 0.91 447 1 1 1 1 92 HIS HIS 0.07 447 1 1 1 1 98 TYR CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 447 _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 447 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 447 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 447 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 447 _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_