data_AVS_bmrb_pdb_report_5601 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5601 _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 1 FME UNSUPPORTED . . . . . . . 5601 1 1 1 1 4 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5601 1 1 1 1 30 PHE Anomalous Suspicious Consistent Suspicious Anomalous Consistent . . 5601 1 1 1 1 33 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5601 1 1 1 1 37 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5601 1 1 1 4 1 ZN UNSUPPORTED . . . . . . . 5601 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 4 TRP C 174.07 . 176.12 2.01 3.0778e-01 5601 1 1 1 1 4 TRP CA 55.04 . 57.66 2.58 3.0987e-01 5601 1 1 1 1 4 TRP CB 31.57 . 30.01 2.01 4.3768e-01 5601 1 1 1 1 4 TRP CG 102.53 A 110.59 1.88 1.8091e-05 5601 1 1 1 1 4 TRP CD1 124.50 . 126.51 1.83 2.7205e-01 5601 1 1 1 1 4 TRP CD2 129.27 . 127.57 1.55 2.7274e-01 5601 1 1 1 1 4 TRP CE2 128.93 . 138.31 6.98 1.7900e-01 5601 1 1 1 1 4 TRP CE3 119.87 . 120.43 1.79 7.5440e-01 5601 1 1 1 1 4 TRP CZ2 114.38 . 114.26 1.12 9.1468e-01 5601 1 1 1 1 4 TRP CZ3 121.88 . 121.35 1.53 7.2904e-01 5601 1 1 1 1 4 TRP CH2 124.20 . 123.86 1.42 8.1077e-01 5601 1 1 1 1 4 TRP H 9.35 . 8.29 0.79 1.7967e-01 5601 1 1 1 1 4 TRP HA 4.97 . 4.68 0.53 5.8426e-01 5601 1 1 1 1 4 TRP HB2 2.96 . 3.19 0.35 5.1109e-01 5601 1 1 1 1 4 TRP HB3 2.82 . 3.12 0.36 4.0466e-01 5601 1 1 1 1 4 TRP HD1 6.94 . 7.14 0.36 5.7851e-01 5601 1 1 1 1 4 TRP HE1 9.92 . 10.08 0.66 8.0845e-01 5601 1 1 1 1 4 TRP HE3 6.45 . 7.31 0.41 3.5944e-02 5601 1 1 1 1 4 TRP HZ2 7.56 . 7.28 0.33 3.9617e-01 5601 1 1 1 1 4 TRP HZ3 6.84 . 6.86 0.4 9.6012e-01 5601 1 1 1 1 4 TRP HH2 7.15 . 6.98 0.39 6.6291e-01 5601 1 1 1 1 4 TRP N 123.16 . 121.68 4.18 7.2329e-01 5601 1 1 1 1 4 TRP NE1 130.42 . 129.32 2.11 6.0214e-01 5601 1 1 1 1 30 PHE C 178.82 . 175.42 1.99 8.7536e-02 5601 1 1 1 1 30 PHE CA 60.71 . 58.08 2.57 3.0614e-01 5601 1 1 1 1 30 PHE CB 37.90 . 39.99 2.09 3.1731e-01 5601 1 1 1 1 30 PHE CG 127.84 A 138.41 2.04 2.2026e-07 5601 1 1 1 1 30 PHE CD1 130.66 . 131.58 1.18 4.3559e-01 5601 1 1 1 1 30 PHE CE1 129.34 . 130.71 1.3 2.9195e-01 5601 1 1 1 1 30 PHE CZ 129.28 . 129.21 1.43 9.6096e-01 5601 1 1 1 1 30 PHE H 9.92 . 8.36 0.72 3.0260e-02 5601 1 1 1 1 30 PHE HA 3.11 . 4.63 0.57 7.6608e-03 5601 1 1 1 1 30 PHE HB2 2.09 . 3 0.37 1.3915e-02 5601 1 1 1 1 30 PHE HB3 1.85 . 2.93 0.4 6.9339e-03 5601 1 1 1 1 30 PHE HD1 5.66 S 7.06 0.31 6.2980e-06 5601 1 1 1 1 30 PHE HD2 5.66 S 7.06 0.31 6.2980e-06 5601 1 1 1 1 30 PHE HE1 6.22 . 7.08 0.31 5.5339e-03 5601 1 1 1 1 30 PHE HE2 6.22 . 7.08 0.32 7.1989e-03 5601 1 1 1 1 30 PHE HZ 6.76 . 7 0.42 5.6771e-01 5601 1 1 1 1 30 PHE N 125.95 . 120.45 4.18 1.8824e-01 5601 1 1 1 1 33 LEU C 175.09 . 176.99 1.98 3.3726e-01 5601 1 1 1 1 33 LEU CA 52.85 . 55.62 2.13 1.9344e-01 5601 1 1 1 1 33 LEU CB 39.29 . 42.31 1.88 1.0819e-01 5601 1 1 1 1 33 LEU CG 25.01 . 26.78 1.1 1.0760e-01 5601 1 1 1 1 33 LEU CD1 22.51 . 24.72 1.59 1.6455e-01 5601 1 1 1 1 33 LEU CD2 21.88 . 24.05 1.7 2.0179e-01 5601 1 1 1 1 33 LEU H 6.85 . 8.23 0.65 3.3747e-02 5601 1 1 1 1 33 LEU HA 3.81 . 4.32 0.47 2.7787e-01 5601 1 1 1 1 33 LEU HB2 0.52 . 1.61 0.34 1.3465e-03 5601 1 1 1 1 33 LEU HB3 0.22 S 1.52 0.36 3.0489e-04 5601 1 1 1 1 33 LEU HG 0.74 . 1.51 0.33 1.9631e-02 5601 1 1 1 1 33 LEU HD11 -1.76 A 0.75 0.28 3.1230e-19 5601 1 1 1 1 33 LEU HD12 -1.76 A 0.75 0.28 3.1230e-19 5601 1 1 1 1 33 LEU HD13 -1.76 A 0.75 0.28 3.1230e-19 5601 1 1 1 1 33 LEU HD21 -0.22 . 0.73 0.29 1.0534e-03 5601 1 1 1 1 33 LEU HD22 -0.22 . 0.73 0.29 1.0534e-03 5601 1 1 1 1 33 LEU HD23 -0.22 . 0.73 0.29 1.0534e-03 5601 1 1 1 1 33 LEU N 122.78 . 121.86 3.9 8.1351e-01 5601 1 1 1 1 37 TRP C 174.90 . 176.12 2.01 5.4387e-01 5601 1 1 1 1 37 TRP CA 59.71 . 57.66 2.58 4.2686e-01 5601 1 1 1 1 37 TRP CB 29.22 . 30.01 2.01 6.9429e-01 5601 1 1 1 1 37 TRP CG 104.69 A 110.59 1.88 1.6993e-03 5601 1 1 1 1 37 TRP CD1 126.08 . 126.51 1.83 8.1423e-01 5601 1 1 1 1 37 TRP CD2 130.70 . 127.57 1.55 4.3450e-02 5601 1 1 1 1 37 TRP CE3 119.06 . 120.43 1.79 4.4406e-01 5601 1 1 1 1 37 TRP CZ2 113.70 . 114.26 1.12 6.1707e-01 5601 1 1 1 1 37 TRP CZ3 121.50 . 121.35 1.53 9.2190e-01 5601 1 1 1 1 37 TRP CH2 123.12 . 123.86 1.42 6.0228e-01 5601 1 1 1 1 37 TRP H 7.61 . 8.29 0.79 3.8937e-01 5601 1 1 1 1 37 TRP HA 4.05 . 4.68 0.53 2.3457e-01 5601 1 1 1 1 37 TRP HB2 2.87 . 3.19 0.35 3.6057e-01 5601 1 1 1 1 37 TRP HB3 2.81 . 3.12 0.36 3.8918e-01 5601 1 1 1 1 37 TRP HD1 7.12 . 7.14 0.36 9.5570e-01 5601 1 1 1 1 37 TRP HE1 10.54 . 10.08 0.66 4.8582e-01 5601 1 1 1 1 37 TRP HE3 6.56 . 7.31 0.41 6.7360e-02 5601 1 1 1 1 37 TRP HZ2 7.22 . 7.28 0.33 8.5573e-01 5601 1 1 1 1 37 TRP HZ3 5.74 . 6.86 0.4 5.1103e-03 5601 1 1 1 1 37 TRP HH2 6.78 . 6.98 0.39 6.0808e-01 5601 1 1 1 1 37 TRP N 123.42 . 121.68 4.18 6.7721e-01 5601 1 1 1 1 37 TRP NE1 129.66 . 129.32 2.11 8.7199e-01 5601 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 4 TRP CYS 0.99 5601 1 1 1 1 30 PHE CYS 0.99 5601 1 1 1 1 33 LEU ALA 0.58 5601 1 1 1 1 33 LEU CYS 0.28 5601 1 1 1 1 33 LEU LEU 0.13 5601 1 1 1 1 37 TRP CYS 0.93 5601 1 1 1 1 37 TRP TRP 0.06 5601 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5601 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 5601 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 5601 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 5601 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5601 _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_