data_AVS_bmrb_pdb_report_16278 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16278 _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 77 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16278 1 1 1 1 94 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16278 1 1 1 1 115 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16278 1 1 1 1 145 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16278 1 1 1 1 164 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16278 1 1 1 1 165 MET Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16278 1 1 1 2 1 CMO UNSUPPORTED . . . . . . . 16278 1 1 1 3 1 HEM UNSUPPORTED . . . . . . . 16278 1 1 1 4 1 IMD UNSUPPORTED . . . . . . . 16278 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 77 LEU CA 57.007 . 55.65 2.21 5.3920e-01 16278 1 1 1 1 77 LEU CB 40.484 . 42.37 1.86 3.1059e-01 16278 1 1 1 1 77 LEU CG 25.577 . 26.77 1.25 3.3988e-01 16278 1 1 1 1 77 LEU CD1 23.647 . 24.73 1.71 5.2652e-01 16278 1 1 1 1 77 LEU CD2 21.507 . 24.1 1.78 1.4519e-01 16278 1 1 1 1 77 LEU H 8.048 . 8.22 0.65 7.9131e-01 16278 1 1 1 1 77 LEU HA 3.764 . 4.32 0.47 2.3682e-01 16278 1 1 1 1 77 LEU HB2 0.814 . 1.63 0.34 1.6395e-02 16278 1 1 1 1 77 LEU HB3 0.714 . 1.57 0.36 1.7417e-02 16278 1 1 1 1 77 LEU HG 0.532 . 1.54 0.33 2.2540e-03 16278 1 1 1 1 77 LEU HD11 -2.254 A 0.77 0.27 4.0773e-29 16278 1 1 1 1 77 LEU HD12 -2.254 A 0.77 0.27 4.0773e-29 16278 1 1 1 1 77 LEU HD13 -2.254 A 0.77 0.27 4.0773e-29 16278 1 1 1 1 77 LEU HD21 0.154 . 0.76 0.28 3.0442e-02 16278 1 1 1 1 77 LEU HD22 0.154 . 0.76 0.28 3.0442e-02 16278 1 1 1 1 77 LEU HD23 0.154 . 0.76 0.28 3.0442e-02 16278 1 1 1 1 77 LEU N 123.22 . 121.98 4.07 7.6062e-01 16278 1 1 1 1 94 LEU CA 59.067 . 55.65 2.21 1.2207e-01 16278 1 1 1 1 94 LEU CB 40.514 . 42.37 1.86 3.1835e-01 16278 1 1 1 1 94 LEU CG 28.287 . 26.77 1.25 2.2490e-01 16278 1 1 1 1 94 LEU CD1 25.897 . 24.73 1.71 4.9495e-01 16278 1 1 1 1 94 LEU H 7.07 . 8.22 0.65 7.6855e-02 16278 1 1 1 1 94 LEU HA 2.266 A 4.32 0.47 1.2413e-05 16278 1 1 1 1 94 LEU HB2 1.271 . 1.63 0.34 2.9102e-01 16278 1 1 1 1 94 LEU HB3 1.56 . 1.57 0.36 9.7784e-01 16278 1 1 1 1 94 LEU HG 1.417 . 1.54 0.33 7.0935e-01 16278 1 1 1 1 94 LEU HD11 0.965 . 0.77 0.27 4.7016e-01 16278 1 1 1 1 94 LEU HD12 0.965 . 0.77 0.27 4.7016e-01 16278 1 1 1 1 94 LEU HD13 0.965 . 0.77 0.27 4.7016e-01 16278 1 1 1 1 94 LEU HD21 0.965 . 0.76 0.28 4.6408e-01 16278 1 1 1 1 94 LEU HD22 0.965 . 0.76 0.28 4.6408e-01 16278 1 1 1 1 94 LEU HD23 0.965 . 0.76 0.28 4.6408e-01 16278 1 1 1 1 94 LEU N 123.331 . 121.98 4.07 7.3993e-01 16278 1 1 1 1 115 LEU CA 50.831 . 55.65 2.21 2.9217e-02 16278 1 1 1 1 115 LEU CB 40.194 . 42.37 1.86 2.4204e-01 16278 1 1 1 1 115 LEU CG 25.667 . 26.77 1.25 3.7756e-01 16278 1 1 1 1 115 LEU CD1 24.007 . 24.73 1.71 6.7244e-01 16278 1 1 1 1 115 LEU CD2 18.947 . 24.1 1.78 3.7923e-03 16278 1 1 1 1 115 LEU H 7.844 . 8.22 0.65 5.6295e-01 16278 1 1 1 1 115 LEU HA 3.774 . 4.32 0.47 2.4536e-01 16278 1 1 1 1 115 LEU HB2 0.896 . 1.63 0.34 3.0864e-02 16278 1 1 1 1 115 LEU HB3 -0.096 S 1.57 0.36 3.6961e-06 16278 1 1 1 1 115 LEU HG 0.628 . 1.54 0.33 5.7161e-03 16278 1 1 1 1 115 LEU HD11 -0.306 S 0.77 0.27 6.7428e-05 16278 1 1 1 1 115 LEU HD12 -0.306 S 0.77 0.27 6.7428e-05 16278 1 1 1 1 115 LEU HD13 -0.306 S 0.77 0.27 6.7428e-05 16278 1 1 1 1 115 LEU HD21 -2.04 A 0.76 0.28 1.5240e-23 16278 1 1 1 1 115 LEU HD22 -2.04 A 0.76 0.28 1.5240e-23 16278 1 1 1 1 115 LEU HD23 -2.04 A 0.76 0.28 1.5240e-23 16278 1 1 1 1 115 LEU N 122.402 . 121.98 4.07 9.1742e-01 16278 1 1 1 1 145 LEU CA 58.537 . 55.65 2.21 1.9144e-01 16278 1 1 1 1 145 LEU CB 42.238 . 42.37 1.86 9.4342e-01 16278 1 1 1 1 145 LEU CG 26.657 . 26.77 1.25 9.2797e-01 16278 1 1 1 1 145 LEU CD1 25.087 . 24.73 1.71 8.3463e-01 16278 1 1 1 1 145 LEU CD2 24.177 . 24.1 1.78 9.6550e-01 16278 1 1 1 1 145 LEU H 8.584 . 8.22 0.65 5.7548e-01 16278 1 1 1 1 145 LEU HA 3.459 . 4.32 0.47 6.6964e-02 16278 1 1 1 1 145 LEU HB2 0.643 . 1.63 0.34 3.6968e-03 16278 1 1 1 1 145 LEU HB3 0.643 . 1.57 0.36 1.0024e-02 16278 1 1 1 1 145 LEU HG 0.46 . 1.54 0.33 1.0652e-03 16278 1 1 1 1 145 LEU HD11 -2.016 A 0.77 0.27 5.8113e-25 16278 1 1 1 1 145 LEU HD12 -2.016 A 0.77 0.27 5.8113e-25 16278 1 1 1 1 145 LEU HD13 -2.016 A 0.77 0.27 5.8113e-25 16278 1 1 1 1 145 LEU HD21 -1.366 S 0.76 0.28 3.1293e-14 16278 1 1 1 1 145 LEU HD22 -1.366 S 0.76 0.28 3.1293e-14 16278 1 1 1 1 145 LEU HD23 -1.366 S 0.76 0.28 3.1293e-14 16278 1 1 1 1 145 LEU N 124.785 . 121.98 4.07 4.9070e-01 16278 1 1 1 1 164 CYS CA 56.047 . 57.43 3.41 6.8506e-01 16278 1 1 1 1 164 CYS CB 32.54 . 34.15 6.77 8.1203e-01 16278 1 1 1 1 164 CYS H 8.859 . 8.42 0.66 5.0595e-01 16278 1 1 1 1 164 CYS HA 6.209 A 4.73 0.57 9.4663e-03 16278 1 1 1 1 164 CYS HB2 2.726 . 2.95 0.43 6.0242e-01 16278 1 1 1 1 164 CYS HB3 2.862 . 2.98 0.45 7.9315e-01 16278 1 1 1 1 164 CYS N 129.123 . 119.95 4.79 5.5489e-02 16278 1 1 1 1 165 MET CA 58.127 . 56.16 2.34 4.0057e-01 16278 1 1 1 1 165 MET CB 34.307 . 32.9 2.23 5.2808e-01 16278 1 1 1 1 165 MET H 10.113 . 8.26 0.6 2.0128e-03 16278 1 1 1 1 165 MET HA 4.618 . 4.39 0.46 6.2014e-01 16278 1 1 1 1 165 MET HB2 1.829 . 2.03 0.38 5.9684e-01 16278 1 1 1 1 165 MET HB3 2.088 . 2.01 0.36 8.2847e-01 16278 1 1 1 1 165 MET N 137.251 A 120.1 3.88 9.8536e-06 16278 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 77 LEU CYS 0.56 16278 1 1 1 1 77 LEU LEU 0.38 16278 1 1 1 1 77 LEU ALA 0.05 16278 1 1 1 1 94 LEU CYS 0.42 16278 1 1 1 1 94 LEU LYS 0.34 16278 1 1 1 1 94 LEU LEU 0.17 16278 1 1 1 1 94 LEU ARG 0.04 16278 1 1 1 1 115 LEU ALA 0.82 16278 1 1 1 1 115 LEU CYS 0.16 16278 1 1 1 1 115 LEU LEU 0.01 16278 1 1 1 1 145 LEU LEU 0.57 16278 1 1 1 1 145 LEU CYS 0.33 16278 1 1 1 1 145 LEU ARG 0.06 16278 1 1 1 1 145 LEU GLY 0.01 16278 1 1 1 1 164 CYS MET 0.18 16278 1 1 1 1 164 CYS LYS 0.17 16278 1 1 1 1 164 CYS CYS 0.16 16278 1 1 1 1 164 CYS GLN 0.1 16278 1 1 1 1 164 CYS ARG 0.1 16278 1 1 1 1 164 CYS HIS 0.09 16278 1 1 1 1 164 CYS TRP 0.08 16278 1 1 1 1 164 CYS GLU 0.06 16278 1 1 1 1 164 CYS VAL 0.02 16278 1 1 1 1 165 MET CYS 0.23 16278 1 1 1 1 165 MET GLN 0.16 16278 1 1 1 1 165 MET LYS 0.14 16278 1 1 1 1 165 MET MET 0.13 16278 1 1 1 1 165 MET GLU 0.12 16278 1 1 1 1 165 MET VAL 0.05 16278 1 1 1 1 165 MET TRP 0.03 16278 1 1 1 1 165 MET ARG 0.02 16278 1 1 1 1 165 MET HIS 0.02 16278 1 1 1 1 165 MET TYR 0.02 16278 1 1 1 1 165 MET ILE 0.01 16278 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16278 _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 16278 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16278 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16278 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16278 _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_