data_AVS_bmrb_pdb_report_6331 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6331 _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 6331 1 1 1 1 32 LEU Anomalous Suspicious Consistent Suspicious Anomalous Consistent . . 6331 1 1 1 1 38 PHE Anomalous Consistent Suspicious Consistent Anomalous Consistent "HZ > HA" 0.9931 6331 1 1 1 1 70 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6331 1 1 1 1 88 LEU Anomalous Suspicious Consistent Suspicious Anomalous Consistent . . 6331 1 1 1 1 101 VAL Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB" 0.9996 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 6331 1 1 1 1 32 LEU C 172.354 . 176.97 2.09 2.7202e-02 6331 1 1 1 1 32 LEU CA 51.620 . 55.65 2.21 6.8223e-02 6331 1 1 1 1 32 LEU CB 40.208 . 42.37 1.86 2.4509e-01 6331 1 1 1 1 32 LEU CG 19.622 M 26.77 1.25 1.0753e-08 6331 1 1 1 1 32 LEU CD1 23.526 . 24.73 1.71 4.8137e-01 6331 1 1 1 1 32 LEU CD2 23.570 . 24.1 1.78 7.6589e-01 6331 1 1 1 1 32 LEU H 6.983 . 8.22 0.65 5.7031e-02 6331 1 1 1 1 32 LEU HA 4.343 . 4.32 0.47 9.6097e-01 6331 1 1 1 1 32 LEU HB2 1.778 . 1.63 0.34 6.6335e-01 6331 1 1 1 1 32 LEU HB3 1.246 . 1.57 0.36 3.6812e-01 6331 1 1 1 1 32 LEU HG 0.520 . 1.54 0.33 1.9954e-03 6331 1 1 1 1 32 LEU HD1 1.840 S 0.77 0.27 7.4025e-05 6331 1 1 1 1 32 LEU HD2 0.541 . 0.76 0.28 4.3413e-01 6331 1 1 1 1 32 LEU N 116.349 . 121.98 4.07 1.6650e-01 6331 1 1 1 1 38 PHE C 168.664 M 175.49 2.13 1.3521e-03 6331 1 1 1 1 38 PHE CA 53.347 . 58.25 2.73 7.2499e-02 6331 1 1 1 1 38 PHE CB 43.310 . 39.95 2.04 9.9546e-02 6331 1 1 1 1 38 PHE CD1 131.269 . 131.38 1.38 9.3589e-01 6331 1 1 1 1 38 PHE CD2 129.259 . 131.33 1.48 1.6172e-01 6331 1 1 1 1 38 PHE CE1 126.659 . 130.48 1.29 3.0563e-03 6331 1 1 1 1 38 PHE CE2 128.061 . 130.6 0.97 8.8570e-03 6331 1 1 1 1 38 PHE CZ 127.901 . 129.11 1.68 4.7175e-01 6331 1 1 1 1 38 PHE H 8.848 . 8.42 0.74 5.6301e-01 6331 1 1 1 1 38 PHE HA 6.105 . 4.62 0.58 1.0457e-02 6331 1 1 1 1 38 PHE HB2 3.065 . 2.99 0.37 8.3937e-01 6331 1 1 1 1 38 PHE HB3 2.678 . 2.97 0.38 4.4224e-01 6331 1 1 1 1 38 PHE HD1 7.264 . 6.91 0.82 6.6595e-01 6331 1 1 1 1 38 PHE HD2 6.481 . 6.89 0.86 6.3437e-01 6331 1 1 1 1 38 PHE HE1 6.483 . 6.95 0.82 5.6901e-01 6331 1 1 1 1 38 PHE HE2 6.803 . 6.94 0.86 8.7343e-01 6331 1 1 1 1 38 PHE HZ 6.037 . 6.92 0.8 2.6970e-01 6331 1 1 1 1 38 PHE N 118.010 . 120.69 4.18 5.2143e-01 6331 1 1 1 1 70 LEU C 173.274 . 176.97 2.09 7.6991e-02 6331 1 1 1 1 70 LEU CA 50.909 . 55.65 2.21 3.1933e-02 6331 1 1 1 1 70 LEU CB 42.796 . 42.37 1.86 8.1884e-01 6331 1 1 1 1 70 LEU CG 20.396 M 26.77 1.25 3.4109e-07 6331 1 1 1 1 70 LEU CD1 23.497 . 24.73 1.71 4.7088e-01 6331 1 1 1 1 70 LEU CD2 23.439 . 24.1 1.78 7.1038e-01 6331 1 1 1 1 70 LEU H 7.411 . 8.22 0.65 2.1327e-01 6331 1 1 1 1 70 LEU HA 4.520 . 4.32 0.47 6.7045e-01 6331 1 1 1 1 70 LEU HB2 1.574 . 1.63 0.34 8.6918e-01 6331 1 1 1 1 70 LEU HB3 0.886 . 1.57 0.36 5.7433e-02 6331 1 1 1 1 70 LEU HG 0.492 . 1.54 0.33 1.4945e-03 6331 1 1 1 1 70 LEU HD1 1.393 . 0.77 0.27 2.1032e-02 6331 1 1 1 1 70 LEU HD2 0.627 . 0.76 0.28 6.3479e-01 6331 1 1 1 1 70 LEU N 117.945 . 121.98 4.07 3.2149e-01 6331 1 1 1 1 88 LEU C 178.049 . 176.97 2.09 6.0567e-01 6331 1 1 1 1 88 LEU CA 56.048 . 55.65 2.21 8.5708e-01 6331 1 1 1 1 88 LEU CB 39.152 . 42.37 1.86 8.3611e-02 6331 1 1 1 1 88 LEU CG 19.292 M 26.77 1.25 2.1987e-09 6331 1 1 1 1 88 LEU CD1 23.421 . 24.73 1.71 4.4398e-01 6331 1 1 1 1 88 LEU CD2 24.065 . 24.1 1.78 9.8431e-01 6331 1 1 1 1 88 LEU H 8.012 . 8.22 0.65 7.4897e-01 6331 1 1 1 1 88 LEU HA 3.457 . 4.32 0.47 6.6333e-02 6331 1 1 1 1 88 LEU HB2 1.499 . 1.63 0.34 7.0002e-01 6331 1 1 1 1 88 LEU HB3 1.131 . 1.57 0.36 2.2268e-01 6331 1 1 1 1 88 LEU HG 0.635 . 1.54 0.33 6.0988e-03 6331 1 1 1 1 88 LEU HD1 0.379 . 0.77 0.27 1.4758e-01 6331 1 1 1 1 88 LEU HD2 1.703 S 0.76 0.28 7.5755e-04 6331 1 1 1 1 88 LEU N 121.544 . 121.98 4.07 9.1469e-01 6331 1 1 1 1 101 VAL C 170.538 . 175.69 2.03 1.1151e-02 6331 1 1 1 1 101 VAL CA 60.695 . 62.48 3.04 5.5709e-01 6331 1 1 1 1 101 VAL CB 28.929 . 32.66 1.91 5.0772e-02 6331 1 1 1 1 101 VAL CG1 19.121 . 21.38 1.53 1.3982e-01 6331 1 1 1 1 101 VAL CG2 20.153 . 21.31 1.76 5.1093e-01 6331 1 1 1 1 101 VAL H 6.552 . 8.29 0.71 1.4370e-02 6331 1 1 1 1 101 VAL HA 0.972 M 4.16 0.57 2.2320e-08 6331 1 1 1 1 101 VAL HB 1.092 . 1.99 0.33 6.5043e-03 6331 1 1 1 1 101 VAL HG1 0.288 . 0.84 0.27 4.0910e-02 6331 1 1 1 1 101 VAL HG2 0.257 . 0.83 0.29 4.8170e-02 6331 1 1 1 1 101 VAL N 118.117 . 121.02 4.96 5.5836e-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 6331 1 1 1 1 32 LEU ALA 0.99 6331 1 1 1 1 38 PHE GLY 0.94 6331 1 1 1 1 38 PHE PHE 0.05 6331 1 1 1 1 70 LEU ALA 0.84 6331 1 1 1 1 70 LEU GLY 0.15 6331 1 1 1 1 88 LEU ALA 0.99 6331 1 1 1 1 101 VAL VAL 0.9 6331 1 1 1 1 101 VAL ILE 0.08 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6331 _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 6331 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 6331 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6331 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6331 _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_