data_AVS_bmrb_pdb_report_16607 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16607 _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 48 LEU Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 16607 1 1 1 1 50 ILE Anomalous Consistent Consistent Duplicate Anomalous Duplicate . . 16607 1 1 1 1 75 PHE Anomalous Consistent Consistent Anomalous Duplicate Duplicate . . 16607 1 1 1 1 98 TYR Anomalous Consistent Consistent Anomalous Duplicate Duplicate . . 16607 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 48 LEU C 175.173 D 176.97 2.09 3.8989e-01 16607 1 1 1 1 48 LEU CA 59.100 D 55.65 2.21 1.1850e-01 16607 1 1 1 1 48 LEU CB 42.200 D 42.37 1.86 9.2718e-01 16607 1 1 1 1 48 LEU CG 27.955 D 26.77 1.25 3.4313e-01 16607 1 1 1 1 48 LEU CD1 26.014 D 24.73 1.71 4.5273e-01 16607 1 1 1 1 48 LEU CD2 28.926 A 24.1 1.78 6.7033e-03 16607 1 1 1 1 48 LEU H 9.103 D 8.22 0.65 1.7432e-01 16607 1 1 1 1 48 LEU HA 3.882 D 4.32 0.47 3.5138e-01 16607 1 1 1 1 48 LEU HB2 1.862 D 1.63 0.34 4.9502e-01 16607 1 1 1 1 48 LEU HB3 1.862 D 1.57 0.36 4.1730e-01 16607 1 1 1 1 48 LEU HG 1.467 D 1.54 0.33 8.2493e-01 16607 1 1 1 1 48 LEU HD11 0.807 D 0.77 0.27 8.9100e-01 16607 1 1 1 1 48 LEU HD12 0.807 D 0.77 0.27 8.9100e-01 16607 1 1 1 1 48 LEU HD13 0.807 D 0.77 0.27 8.9100e-01 16607 1 1 1 1 48 LEU HD21 0.844 D 0.76 0.28 7.6418e-01 16607 1 1 1 1 48 LEU HD22 0.844 D 0.76 0.28 7.6418e-01 16607 1 1 1 1 48 LEU HD23 0.844 D 0.76 0.28 7.6418e-01 16607 1 1 1 1 48 LEU N 131.133 D 121.98 4.07 2.4519e-02 16607 1 1 1 1 50 ILE C 174.644 D 175.82 1.95 5.4646e-01 16607 1 1 1 1 50 ILE CA 58.530 D 61.59 2.78 2.7102e-01 16607 1 1 1 1 50 ILE CB 44.734 A 38.58 2.09 3.2348e-03 16607 1 1 1 1 50 ILE CG1 28.800 D 27.65 2.32 6.2011e-01 16607 1 1 1 1 50 ILE CG2 17.605 D 17.36 1.6 8.7830e-01 16607 1 1 1 1 50 ILE CD1 14.175 D 13.41 1.91 6.8877e-01 16607 1 1 1 1 50 ILE H 7.334 D 8.26 0.71 1.9216e-01 16607 1 1 1 1 50 ILE HA 5.273 D 4.2 0.56 5.5356e-02 16607 1 1 1 1 50 ILE HB 1.712 D 1.8 0.31 7.7651e-01 16607 1 1 1 1 50 ILE HG12 1.149 D 1.3 0.4 7.0580e-01 16607 1 1 1 1 50 ILE HG13 1.654 D 1.24 0.4 3.0067e-01 16607 1 1 1 1 50 ILE HG21 0.822 D 0.8 0.29 9.3953e-01 16607 1 1 1 1 50 ILE HG22 0.822 D 0.8 0.29 9.3953e-01 16607 1 1 1 1 50 ILE HG23 0.822 D 0.8 0.29 9.3953e-01 16607 1 1 1 1 50 ILE HD11 0.786 D 0.7 0.3 7.7437e-01 16607 1 1 1 1 50 ILE HD12 0.786 D 0.7 0.3 7.7437e-01 16607 1 1 1 1 50 ILE HD13 0.786 D 0.7 0.3 7.7437e-01 16607 1 1 1 1 50 ILE N 117.200 D 121.6 4.72 3.5123e-01 16607 1 1 1 1 75 PHE C 173.444 D 175.49 2.13 3.3677e-01 16607 1 1 1 1 75 PHE CA 55.540 D 58.25 2.73 3.2087e-01 16607 1 1 1 1 75 PHE CB 39.300 D 39.95 2.04 7.5001e-01 16607 1 1 1 1 75 PHE CE1 131.012 D 130.48 1.29 6.8004e-01 16607 1 1 1 1 75 PHE CZ 128.941 D 129.11 1.68 9.1987e-01 16607 1 1 1 1 75 PHE H 9.050 D 8.42 0.74 3.9457e-01 16607 1 1 1 1 75 PHE HA 4.798 D 4.62 0.58 7.5892e-01 16607 1 1 1 1 75 PHE HB2 1.240 S 2.99 0.37 2.2482e-06 16607 1 1 1 1 75 PHE HB3 0.160 A 2.97 0.38 1.4169e-13 16607 1 1 1 1 75 PHE HE1 6.143 D 6.95 0.82 3.2504e-01 16607 1 1 1 1 75 PHE HE2 6.143 D 6.94 0.86 3.5406e-01 16607 1 1 1 1 75 PHE HZ 6.331 D 6.92 0.8 4.6158e-01 16607 1 1 1 1 75 PHE N 128.473 D 120.69 4.18 6.2609e-02 16607 1 1 1 1 98 TYR C 175.795 D 175.39 1.89 8.3032e-01 16607 1 1 1 1 98 TYR CA 55.457 D 58.02 2.64 3.3163e-01 16607 1 1 1 1 98 TYR CB 36.700 D 39.16 2.23 2.6997e-01 16607 1 1 1 1 98 TYR CD1 131.271 D 132.54 1.35 3.4722e-01 16607 1 1 1 1 98 TYR CE1 118.847 D 117.81 2.09 6.1977e-01 16607 1 1 1 1 98 TYR H 5.290 A 8.37 0.75 4.0141e-05 16607 1 1 1 1 98 TYR HA 5.074 D 4.63 0.56 4.2786e-01 16607 1 1 1 1 98 TYR HB2 2.754 D 2.91 0.37 6.7330e-01 16607 1 1 1 1 98 TYR HB3 3.288 D 2.91 0.37 3.0696e-01 16607 1 1 1 1 98 TYR HD1 6.648 D 6.87 0.65 7.3270e-01 16607 1 1 1 1 98 TYR HD2 6.648 D 6.86 0.68 7.5522e-01 16607 1 1 1 1 98 TYR HE1 6.020 D 6.64 0.58 2.8509e-01 16607 1 1 1 1 98 TYR HE2 6.020 D 6.63 0.61 3.1731e-01 16607 1 1 1 1 98 TYR N 122.184 D 120.79 4.69 7.6629e-01 16607 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 48 LEU CYS 0.4 16607 1 1 1 1 48 LEU ARG 0.38 16607 1 1 1 1 48 LEU LYS 0.15 16607 1 1 1 1 48 LEU LEU 0.02 16607 1 1 1 1 48 LEU GLY 0.01 16607 1 1 1 1 50 ILE CYS 0.47 16607 1 1 1 1 50 ILE GLY 0.46 16607 1 1 1 1 50 ILE ILE 0.04 16607 1 1 1 1 50 ILE ALA 0.01 16607 1 1 1 1 75 PHE PHE 0.36 16607 1 1 1 1 75 PHE TYR 0.36 16607 1 1 1 1 75 PHE CYS 0.27 16607 1 1 1 1 98 TYR CYS 0.6 16607 1 1 1 1 98 TYR TYR 0.39 16607 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16607 _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 16607 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16607 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16607 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16607 _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_