data_AVS_bmrb_pdb_report_17799 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17799 _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 23 LYS Anomalous Suspicious Consistent Suspicious Anomalous Indeterminable . . 17799 1 1 1 1 122 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17799 1 1 1 1 135 PHE Anomalous Suspicious Consistent Suspicious Anomalous Consistent . . 17799 1 1 1 1 146 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17799 1 1 1 1 149 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17799 1 1 1 1 150 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17799 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 23 LYS C 167.901 A 176.46 2.05 2.9783e-05 17799 1 1 1 1 23 LYS CA 40.731 A 56.84 2.25 8.0939e-13 17799 1 1 1 1 23 LYS HB2 3.814 S 1.79 0.25 5.6796e-16 17799 1 1 1 1 23 LYS HB3 3.814 S 1.78 0.26 5.1548e-15 17799 1 1 1 1 122 TYR C 171.679 . 175.39 1.89 4.9589e-02 17799 1 1 1 1 122 TYR CA 52.787 . 58.02 2.64 4.7457e-02 17799 1 1 1 1 122 TYR CB 38.812 . 39.16 2.23 8.7599e-01 17799 1 1 1 1 122 TYR CD1 128.460 . 132.54 1.35 2.5093e-03 17799 1 1 1 1 122 TYR CD2 128.460 . 132.26 1.99 5.6192e-02 17799 1 1 1 1 122 TYR CE1 113.438 . 117.81 2.09 3.6451e-02 17799 1 1 1 1 122 TYR CE2 113.438 A 117.91 2.6 8.5432e-02 17799 1 1 1 1 122 TYR H 9.330 . 8.37 0.75 2.0054e-01 17799 1 1 1 1 122 TYR HA 4.957 . 4.63 0.56 5.5927e-01 17799 1 1 1 1 122 TYR HB2 2.167 . 2.91 0.37 4.4632e-02 17799 1 1 1 1 122 TYR HB3 2.621 . 2.91 0.37 4.3476e-01 17799 1 1 1 1 122 TYR HD1 6.604 . 6.87 0.65 6.8237e-01 17799 1 1 1 1 122 TYR HD2 6.604 . 6.86 0.68 7.0657e-01 17799 1 1 1 1 122 TYR HE1 6.587 . 6.64 0.58 9.2719e-01 17799 1 1 1 1 122 TYR HE2 6.587 . 6.63 0.61 9.4380e-01 17799 1 1 1 1 122 TYR N 126.233 . 120.79 4.69 2.4582e-01 17799 1 1 1 1 135 PHE C 170.917 . 175.49 2.13 3.1797e-02 17799 1 1 1 1 135 PHE CA 52.889 . 58.25 2.73 4.9561e-02 17799 1 1 1 1 135 PHE CB 37.904 . 39.95 2.04 3.1589e-01 17799 1 1 1 1 135 PHE CD1 127.399 . 131.38 1.38 3.9168e-03 17799 1 1 1 1 135 PHE CD2 127.399 . 131.33 1.48 7.9055e-03 17799 1 1 1 1 135 PHE CE1 126.021 S 130.48 1.29 5.4706e-04 17799 1 1 1 1 135 PHE CE2 126.021 A 130.6 0.97 2.3513e-06 17799 1 1 1 1 135 PHE H 8.427 . 8.42 0.74 9.9245e-01 17799 1 1 1 1 135 PHE HA 4.767 . 4.62 0.58 7.9992e-01 17799 1 1 1 1 135 PHE HB2 1.764 S 2.99 0.37 9.2132e-04 17799 1 1 1 1 135 PHE HB3 2.397 . 2.97 0.38 1.3158e-01 17799 1 1 1 1 135 PHE HD1 6.480 . 6.91 0.82 6.0001e-01 17799 1 1 1 1 135 PHE HD2 6.480 . 6.89 0.86 6.3354e-01 17799 1 1 1 1 135 PHE HE1 6.579 . 6.95 0.82 6.5095e-01 17799 1 1 1 1 135 PHE HE2 6.579 . 6.94 0.86 6.7466e-01 17799 1 1 1 1 135 PHE N 125.677 . 120.69 4.18 2.3284e-01 17799 1 1 1 1 146 LEU C 172.426 . 176.97 2.09 2.9693e-02 17799 1 1 1 1 146 LEU CA 52.690 . 55.65 2.21 1.8045e-01 17799 1 1 1 1 146 LEU CB 40.635 . 42.37 1.86 3.5093e-01 17799 1 1 1 1 146 LEU CD1 23.933 . 24.73 1.71 6.4116e-01 17799 1 1 1 1 146 LEU CD2 21.172 . 24.1 1.78 9.9981e-02 17799 1 1 1 1 146 LEU H 8.376 . 8.22 0.65 8.1033e-01 17799 1 1 1 1 146 LEU HA 4.425 . 4.32 0.47 8.2322e-01 17799 1 1 1 1 146 LEU HB2 1.901 . 1.63 0.34 4.2542e-01 17799 1 1 1 1 146 LEU HB3 1.353 . 1.57 0.36 5.4666e-01 17799 1 1 1 1 146 LEU HD11 0.640 . 0.77 0.27 6.3017e-01 17799 1 1 1 1 146 LEU HD12 0.640 . 0.77 0.27 6.3017e-01 17799 1 1 1 1 146 LEU HD13 0.640 . 0.77 0.27 6.3017e-01 17799 1 1 1 1 146 LEU HD21 0.801 . 0.76 0.28 8.8358e-01 17799 1 1 1 1 146 LEU HD22 0.801 . 0.76 0.28 8.8358e-01 17799 1 1 1 1 146 LEU HD23 0.801 . 0.76 0.28 8.8358e-01 17799 1 1 1 1 146 LEU N 108.038 A 121.98 4.07 6.1355e-04 17799 1 1 1 1 149 TYR C 169.404 . 175.39 1.89 1.5392e-03 17799 1 1 1 1 149 TYR CA 55.523 . 58.02 2.64 3.4423e-01 17799 1 1 1 1 149 TYR CB 38.880 . 39.16 2.23 9.0008e-01 17799 1 1 1 1 149 TYR CD1 128.591 . 132.54 1.35 3.4425e-03 17799 1 1 1 1 149 TYR CD2 128.591 . 132.26 1.99 6.5224e-02 17799 1 1 1 1 149 TYR CE1 112.954 . 117.81 2.09 2.0155e-02 17799 1 1 1 1 149 TYR CE2 112.954 A 117.91 2.6 5.6630e-02 17799 1 1 1 1 149 TYR H 7.817 . 8.37 0.75 4.6092e-01 17799 1 1 1 1 149 TYR HA 4.752 . 4.63 0.56 8.2754e-01 17799 1 1 1 1 149 TYR HB2 2.776 . 2.91 0.37 7.1723e-01 17799 1 1 1 1 149 TYR HB3 2.407 . 2.91 0.37 1.7400e-01 17799 1 1 1 1 149 TYR HD1 6.786 . 6.87 0.65 8.9718e-01 17799 1 1 1 1 149 TYR HD2 6.786 . 6.86 0.68 9.1334e-01 17799 1 1 1 1 149 TYR HE1 6.535 . 6.64 0.58 8.5634e-01 17799 1 1 1 1 149 TYR HE2 6.535 . 6.63 0.61 8.7624e-01 17799 1 1 1 1 149 TYR N 124.522 . 120.79 4.69 4.2619e-01 17799 1 1 1 1 150 TYR C 169.995 . 175.39 1.89 4.3105e-03 17799 1 1 1 1 150 TYR CA 54.279 . 58.02 2.64 1.5647e-01 17799 1 1 1 1 150 TYR CB 39.402 . 39.16 2.23 9.1358e-01 17799 1 1 1 1 150 TYR CD1 129.518 . 132.54 1.35 2.5187e-02 17799 1 1 1 1 150 TYR CD2 129.518 . 132.26 1.99 1.6824e-01 17799 1 1 1 1 150 TYR CE1 113.304 . 117.81 2.09 3.1085e-02 17799 1 1 1 1 150 TYR CE2 113.266 A 117.91 2.6 7.4074e-02 17799 1 1 1 1 150 TYR H 8.418 . 8.37 0.75 9.4897e-01 17799 1 1 1 1 150 TYR HA 4.428 . 4.63 0.56 7.1831e-01 17799 1 1 1 1 150 TYR HB2 2.352 . 2.91 0.37 1.3153e-01 17799 1 1 1 1 150 TYR HB3 3.297 . 2.91 0.37 2.9559e-01 17799 1 1 1 1 150 TYR HD1 7.001 . 6.87 0.65 8.4028e-01 17799 1 1 1 1 150 TYR HD2 7.001 . 6.86 0.68 8.3573e-01 17799 1 1 1 1 150 TYR HE1 6.553 . 6.64 0.58 8.8076e-01 17799 1 1 1 1 150 TYR HE2 6.553 . 6.63 0.61 8.9955e-01 17799 1 1 1 1 150 TYR N 126.455 . 120.79 4.69 2.2709e-01 17799 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 23 LYS ASP 0.28 17799 1 1 1 1 23 LYS PHE 0.2 17799 1 1 1 1 23 LYS TYR 0.13 17799 1 1 1 1 23 LYS LEU 0.1 17799 1 1 1 1 23 LYS CYS 0.09 17799 1 1 1 1 23 LYS ILE 0.08 17799 1 1 1 1 23 LYS ASN 0.07 17799 1 1 1 1 122 TYR CYS 0.99 17799 1 1 1 1 135 PHE CYS 0.99 17799 1 1 1 1 146 LEU ALA 0.49 17799 1 1 1 1 146 LEU CYS 0.25 17799 1 1 1 1 146 LEU LEU 0.24 17799 1 1 1 1 149 TYR CYS 0.99 17799 1 1 1 1 150 TYR CYS 0.96 17799 1 1 1 1 150 TYR TYR 0.03 17799 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17799 _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.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 17799 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17799 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17799 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17799 _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_