data_AVS_bmrb_pdb_report_16175 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16175 _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 56 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16175 1 1 1 1 60 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16175 1 1 1 1 109 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "HA > HB2" 0.9942 16175 1 1 1 1 109 TRP . . . . . . "HA > HB3" 0.9964 16175 1 1 1 1 109 TRP . . . . . . "CD1 > CZ2" 1.0000 16175 1 1 1 1 120 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16175 1 1 1 1 123 PHE Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . 16175 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 56 ASN C 175.390 . 175.16 1.76 8.9603e-01 16175 1 1 1 1 56 ASN CA 57.626 . 53.43 1.94 3.0550e-02 16175 1 1 1 1 56 ASN CB 40.209 . 38.66 1.78 3.8418e-01 16175 1 1 1 1 56 ASN CG 171.887 A 176.61 1.33 3.8358e-04 16175 1 1 1 1 56 ASN H 7.427 . 8.37 0.65 1.4684e-01 16175 1 1 1 1 56 ASN HA 4.555 . 4.7 0.39 7.1005e-01 16175 1 1 1 1 56 ASN HB2 2.918 . 2.8 0.34 7.2855e-01 16175 1 1 1 1 56 ASN HB3 2.798 . 2.78 0.34 9.5778e-01 16175 1 1 1 1 56 ASN HD21 6.329 . 7.27 0.52 7.0356e-02 16175 1 1 1 1 56 ASN HD22 7.668 . 7.2 0.52 3.6812e-01 16175 1 1 1 1 56 ASN N 116.307 . 119.13 4.42 5.2303e-01 16175 1 1 1 1 56 ASN ND2 114.294 . 112.83 2.6 5.7338e-01 16175 1 1 1 1 60 HIS C 180.486 A 175.19 2.14 1.3332e-02 16175 1 1 1 1 60 HIS CA 61.340 . 56.37 2.4 3.8374e-02 16175 1 1 1 1 60 HIS CB 30.317 . 29.95 2.15 8.6446e-01 16175 1 1 1 1 60 HIS CD2 118.343 . 119.84 3.3 6.5009e-01 16175 1 1 1 1 60 HIS CE1 138.579 . 136.05 3.58 4.7992e-01 16175 1 1 1 1 60 HIS H 7.948 . 8.25 0.74 6.8319e-01 16175 1 1 1 1 60 HIS HA 3.971 . 4.62 0.51 2.0318e-01 16175 1 1 1 1 60 HIS HB2 3.204 . 3.12 0.43 8.4512e-01 16175 1 1 1 1 60 HIS HB3 3.284 . 3.11 0.45 6.9900e-01 16175 1 1 1 1 60 HIS HD2 7.102 . 7.08 0.5 9.6490e-01 16175 1 1 1 1 60 HIS HE1 7.914 . 8.08 0.57 7.7088e-01 16175 1 1 1 1 60 HIS N 117.667 . 119.44 4.52 6.9487e-01 16175 1 1 1 1 109 TRP C 179.748 . 176.1 1.89 5.3587e-02 16175 1 1 1 1 109 TRP CA 62.557 . 57.71 2.65 6.7391e-02 16175 1 1 1 1 109 TRP CB 29.906 . 30.16 2.19 9.0767e-01 16175 1 1 1 1 109 TRP CD1 108.450 A 126.16 1.76 8.0917e-24 16175 1 1 1 1 109 TRP CZ2 115.580 . 114.19 1.09 2.0223e-01 16175 1 1 1 1 109 TRP CZ3 131.788 A 121.57 1.76 6.4105e-09 16175 1 1 1 1 109 TRP CH2 125.225 . 123.75 1.34 2.7101e-01 16175 1 1 1 1 109 TRP H 8.754 . 8.35 0.84 6.3055e-01 16175 1 1 1 1 109 TRP HA 3.554 . 4.74 0.55 3.1055e-02 16175 1 1 1 1 109 TRP HB2 3.787 . 3.22 0.36 1.1526e-01 16175 1 1 1 1 109 TRP HB3 3.636 . 3.18 0.36 2.0527e-01 16175 1 1 1 1 109 TRP HD1 7.390 . 7.16 0.34 4.9874e-01 16175 1 1 1 1 109 TRP HE1 10.403 . 10.13 0.53 6.0649e-01 16175 1 1 1 1 109 TRP HE3 7.026 . 7.17 1.03 8.8881e-01 16175 1 1 1 1 109 TRP HZ2 7.476 . 7.14 0.89 7.0578e-01 16175 1 1 1 1 109 TRP HZ3 6.503 . 6.68 1.02 8.6224e-01 16175 1 1 1 1 109 TRP HH2 7.188 . 6.82 0.94 6.9544e-01 16175 1 1 1 1 109 TRP N 120.115 . 121.87 4.58 7.0158e-01 16175 1 1 1 1 109 TRP NE1 130.791 . 129.48 2.56 6.0857e-01 16175 1 1 1 1 120 LYS C 177.327 . 176.46 2.05 6.7235e-01 16175 1 1 1 1 120 LYS CA 58.293 . 56.84 2.25 5.1842e-01 16175 1 1 1 1 120 LYS CB 32.471 . 32.83 1.88 8.4856e-01 16175 1 1 1 1 120 LYS CG 25.616 . 24.91 1.31 5.8993e-01 16175 1 1 1 1 120 LYS CD 24.527 . 28.78 1.39 2.2155e-03 16175 1 1 1 1 120 LYS CE 41.772 . 41.78 0.98 9.9349e-01 16175 1 1 1 1 120 LYS H 7.476 . 8.22 0.64 2.4503e-01 16175 1 1 1 1 120 LYS HA 3.976 . 4.28 0.45 4.9932e-01 16175 1 1 1 1 120 LYS HB2 1.486 . 1.79 0.25 2.2398e-01 16175 1 1 1 1 120 LYS HG2 1.014 . 1.38 0.27 1.7524e-01 16175 1 1 1 1 120 LYS HG3 1.204 . 1.37 0.29 5.6704e-01 16175 1 1 1 1 120 LYS HD2 0.104 A 1.61 0.25 1.7016e-09 16175 1 1 1 1 120 LYS HD3 1.120 . 1.61 0.25 4.9996e-02 16175 1 1 1 1 120 LYS HE2 2.721 . 2.93 0.2 2.9602e-01 16175 1 1 1 1 120 LYS N 115.508 . 121.16 4.11 1.6907e-01 16175 1 1 1 1 123 PHE C 174.936 . 175.49 2.13 7.9479e-01 16175 1 1 1 1 123 PHE CA 57.765 . 58.25 2.73 8.5899e-01 16175 1 1 1 1 123 PHE CB 38.865 . 39.95 2.04 5.9482e-01 16175 1 1 1 1 123 PHE CD1 136.293 A 131.38 1.38 3.7065e-04 16175 1 1 1 1 123 PHE CE1 131.084 . 130.48 1.29 6.3963e-01 16175 1 1 1 1 123 PHE CZ 136.963 S 129.11 1.68 2.9481e-06 16175 1 1 1 1 123 PHE HA 4.385 . 4.62 0.58 6.8535e-01 16175 1 1 1 1 123 PHE HB2 2.769 . 2.99 0.37 5.5031e-01 16175 1 1 1 1 123 PHE HD1 7.530 . 6.91 0.82 4.4959e-01 16175 1 1 1 1 123 PHE HE1 7.036 . 6.95 0.82 9.1647e-01 16175 1 1 1 1 123 PHE HZ 6.750 . 6.92 0.8 8.3172e-01 16175 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 56 ASN CYS 0.99 16175 1 1 1 1 60 HIS CYS 0.38 16175 1 1 1 1 60 HIS TRP 0.36 16175 1 1 1 1 60 HIS HIS 0.24 16175 1 1 1 1 109 TRP CYS 0.89 16175 1 1 1 1 109 TRP HIS 0.1 16175 1 1 1 1 120 LYS CYS 0.63 16175 1 1 1 1 120 LYS ARG 0.28 16175 1 1 1 1 120 LYS LYS 0.04 16175 1 1 1 1 120 LYS VAL 0.01 16175 1 1 1 1 123 PHE CYS 0.98 16175 1 1 1 1 123 PHE TYR 0.01 16175 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16175 _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 16175 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16175 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16175 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16175 _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_