data_AVS_bmrb_pdb_report_6134 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6134 _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 6134 1 1 1 1 30 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6134 1 1 1 1 33 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 6134 1 1 1 1 45 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6134 1 1 1 1 47 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6134 1 1 1 1 94 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6134 1 1 1 1 102 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 6134 1 1 1 1 106 GLU Anomalous Consistent Consistent Consistent Anomalous Suspicious . . 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 6134 1 1 1 1 30 PHE C 172.8 . 175.49 2.13 2.0662e-01 6134 1 1 1 1 30 PHE CA 58.1 . 58.25 2.73 9.5618e-01 6134 1 1 1 1 30 PHE CB 38.9 . 39.95 2.04 6.0676e-01 6134 1 1 1 1 30 PHE CG 128.3 M 138.35 1.12 2.8799e-19 6134 1 1 1 1 30 PHE CD1 132.0 . 131.38 1.38 6.5323e-01 6134 1 1 1 1 30 PHE CE1 130.1 . 130.48 1.29 7.6832e-01 6134 1 1 1 1 30 PHE H 8.14 . 8.42 0.74 7.0515e-01 6134 1 1 1 1 30 PHE HA 4.60 . 4.62 0.58 9.7249e-01 6134 1 1 1 1 30 PHE HB2 3.09 . 2.99 0.37 7.8695e-01 6134 1 1 1 1 30 PHE HB3 3.34 . 2.97 0.38 3.3021e-01 6134 1 1 1 1 30 PHE HD1 7.27 . 6.91 0.82 6.6064e-01 6134 1 1 1 1 30 PHE HE1 7.41 . 6.95 0.82 5.7481e-01 6134 1 1 1 1 30 PHE N 115.5 . 120.69 4.18 2.1437e-01 6134 1 1 1 1 33 ILE C 174.0 . 175.82 1.95 3.5065e-01 6134 1 1 1 1 33 ILE CA 59.8 . 61.59 2.78 5.1965e-01 6134 1 1 1 1 33 ILE CB 40.9 . 38.58 2.09 2.6698e-01 6134 1 1 1 1 33 ILE CG1 17.0 S 27.65 2.32 4.4215e-06 6134 1 1 1 1 33 ILE CG2 26.7 M 17.36 1.6 5.2990e-09 6134 1 1 1 1 33 ILE CD1 12.8 . 13.41 1.91 7.4944e-01 6134 1 1 1 1 33 ILE H 8.79 . 8.26 0.71 4.5538e-01 6134 1 1 1 1 33 ILE HA 4.62 . 4.2 0.56 4.5325e-01 6134 1 1 1 1 33 ILE HB 1.97 . 1.8 0.31 5.8343e-01 6134 1 1 1 1 33 ILE HG2 1.59 . 0.8 0.29 6.4470e-03 6134 1 1 1 1 33 ILE HG13 1.03 . 1.24 0.4 5.9958e-01 6134 1 1 1 1 33 ILE HD1 0.93 . 0.7 0.3 4.4328e-01 6134 1 1 1 1 33 ILE N 122.1 . 121.6 4.72 9.1564e-01 6134 1 1 1 1 45 TYR C 175.7 . 175.39 1.89 8.6971e-01 6134 1 1 1 1 45 TYR CA 54.2 . 58.02 2.64 1.4791e-01 6134 1 1 1 1 45 TYR CB 40.9 . 39.16 2.23 4.3523e-01 6134 1 1 1 1 45 TYR CG 138.5 M 129.29 1.21 2.7079e-14 6134 1 1 1 1 45 TYR CD1 133.4 . 132.54 1.35 5.2410e-01 6134 1 1 1 1 45 TYR CE1 117.9 . 117.81 2.09 9.6565e-01 6134 1 1 1 1 45 TYR H 8.51 . 8.37 0.75 8.5192e-01 6134 1 1 1 1 45 TYR HA 4.96 . 4.63 0.56 5.5567e-01 6134 1 1 1 1 45 TYR HB2 2.62 . 2.91 0.37 4.3317e-01 6134 1 1 1 1 45 TYR HB3 2.94 . 2.91 0.37 9.3538e-01 6134 1 1 1 1 45 TYR HD1 6.52 . 6.87 0.65 5.9026e-01 6134 1 1 1 1 45 TYR HE1 6.14 . 6.64 0.58 3.8865e-01 6134 1 1 1 1 45 TYR N 123.1 . 120.79 4.69 6.2234e-01 6134 1 1 1 1 47 LEU C 168.2 M 176.97 2.09 2.7146e-05 6134 1 1 1 1 47 LEU CA 53.1 . 55.65 2.21 2.4856e-01 6134 1 1 1 1 47 LEU CB 42.3 . 42.37 1.86 9.6998e-01 6134 1 1 1 1 47 LEU H 8.07 . 8.22 0.65 8.1749e-01 6134 1 1 1 1 47 LEU HA 4.30 . 4.32 0.47 9.6606e-01 6134 1 1 1 1 47 LEU N 120.0 . 121.98 4.07 6.2662e-01 6134 1 1 1 1 94 TYR C 173.2 . 175.39 1.89 2.4657e-01 6134 1 1 1 1 94 TYR CA 56.7 . 58.02 2.64 6.1707e-01 6134 1 1 1 1 94 TYR CB 40.9 . 39.16 2.23 4.3523e-01 6134 1 1 1 1 94 TYR CG 138.7 M 129.29 1.21 7.4347e-15 6134 1 1 1 1 94 TYR CD1 133.9 . 132.54 1.35 3.1374e-01 6134 1 1 1 1 94 TYR CE1 118.9 . 117.81 2.09 6.0200e-01 6134 1 1 1 1 94 TYR H 8.43 . 8.37 0.75 9.3624e-01 6134 1 1 1 1 94 TYR HA 4.99 . 4.63 0.56 5.2032e-01 6134 1 1 1 1 94 TYR HB2 3.04 . 2.91 0.37 7.2532e-01 6134 1 1 1 1 94 TYR HB3 2.99 . 2.91 0.37 8.2882e-01 6134 1 1 1 1 94 TYR HD1 7.32 . 6.87 0.65 4.8874e-01 6134 1 1 1 1 94 TYR HE1 6.56 . 6.64 0.58 8.9030e-01 6134 1 1 1 1 94 TYR N 128.5 . 120.79 4.69 1.0019e-01 6134 1 1 1 1 102 ILE C 172.6 . 175.82 1.95 9.8681e-02 6134 1 1 1 1 102 ILE CA 60.7 . 61.59 2.78 7.4886e-01 6134 1 1 1 1 102 ILE CB 38.3 . 38.58 2.09 8.9343e-01 6134 1 1 1 1 102 ILE CG1 17.6 S 27.65 2.32 1.4783e-05 6134 1 1 1 1 102 ILE CG2 27.2 M 17.36 1.6 7.7483e-10 6134 1 1 1 1 102 ILE CD1 13.0 . 13.41 1.91 8.3003e-01 6134 1 1 1 1 102 ILE H 8.49 . 8.26 0.71 7.4598e-01 6134 1 1 1 1 102 ILE HA 4.77 . 4.2 0.56 3.0875e-01 6134 1 1 1 1 102 ILE HB 1.82 . 1.8 0.31 9.4856e-01 6134 1 1 1 1 102 ILE HG2 1.58 . 0.8 0.29 7.1526e-03 6134 1 1 1 1 102 ILE HG13 1.97 . 1.24 0.4 6.8001e-02 6134 1 1 1 1 102 ILE HD1 0.93 . 0.7 0.3 4.4328e-01 6134 1 1 1 1 102 ILE N 124.2 . 121.6 4.72 5.8174e-01 6134 1 1 1 1 106 GLU C 166.8 M 176.93 2.11 1.5792e-06 6134 1 1 1 1 106 GLU CA 57.8 . 57.42 2.19 8.6225e-01 6134 1 1 1 1 106 GLU CB 31.3 . 30.07 1.84 5.0383e-01 6134 1 1 1 1 106 GLU H 8.42 . 8.34 0.61 8.9566e-01 6134 1 1 1 1 106 GLU HA 4.17 . 4.26 0.43 8.3421e-01 6134 1 1 1 1 106 GLU HB2 1.94 . 2.04 0.22 6.4944e-01 6134 1 1 1 1 106 GLU HB3 1.73 . 2.04 0.23 1.7771e-01 6134 1 1 1 1 106 GLU HG3 2.18 . 2.31 0.21 5.3589e-01 6134 1 1 1 1 106 GLU N 133.1 S 120.68 3.68 7.3816e-04 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 6134 1 1 1 1 30 PHE TYR 0.99 6134 1 1 1 1 33 ILE ALA 0.64 6134 1 1 1 1 33 ILE GLY 0.35 6134 1 1 1 1 45 TYR GLY 0.99 6134 1 1 1 1 47 LEU LEU 0.29 6134 1 1 1 1 47 LEU ASP 0.28 6134 1 1 1 1 47 LEU LYS 0.12 6134 1 1 1 1 47 LEU ARG 0.12 6134 1 1 1 1 47 LEU ASN 0.06 6134 1 1 1 1 47 LEU PHE 0.04 6134 1 1 1 1 47 LEU TYR 0.03 6134 1 1 1 1 47 LEU GLY 0.01 6134 1 1 1 1 94 TYR GLY 0.99 6134 1 1 1 1 102 ILE ALA 0.73 6134 1 1 1 1 102 ILE MET 0.24 6134 1 1 1 1 102 ILE VAL 0.02 6134 1 1 1 1 106 GLU ARG 0.18 6134 1 1 1 1 106 GLU TRP 0.18 6134 1 1 1 1 106 GLU GLU 0.16 6134 1 1 1 1 106 GLU MET 0.14 6134 1 1 1 1 106 GLU LYS 0.13 6134 1 1 1 1 106 GLU GLN 0.09 6134 1 1 1 1 106 GLU VAL 0.05 6134 1 1 1 1 106 GLU ILE 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6134 _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 6134 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 6134 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6134 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6134 _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_