data_AVS_bmrb_pdb_report_5819 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5819 _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 5819 1 1 1 1 31 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 5819 1 1 1 1 32 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5819 1 1 1 1 77 SER Anomalous Consistent Consistent Anomalous Suspicious Consistent . . 5819 1 1 1 1 80 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5819 1 1 1 1 125 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 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 5819 1 1 1 1 31 PRO C 176.6 . 176.7 1.69 9.5282e-01 5819 1 1 1 1 31 PRO CA 64.5 . 63.3 1.64 4.6435e-01 5819 1 1 1 1 31 PRO CB 30.1 . 31.81 1.54 2.6683e-01 5819 1 1 1 1 31 PRO CG 26.7 . 27.14 1.18 7.0924e-01 5819 1 1 1 1 31 PRO CD 49.4 . 50.28 1.04 3.9747e-01 5819 1 1 1 1 31 PRO HA 3.69 . 4.41 0.36 4.5500e-02 5819 1 1 1 1 31 PRO HB2 0.66 S 2.05 0.39 3.6510e-04 5819 1 1 1 1 31 PRO HB3 -0.27 M 2.05 0.39 2.7025e-09 5819 1 1 1 1 31 PRO HG2 1.30 . 1.93 0.36 8.0118e-02 5819 1 1 1 1 31 PRO HG3 1.06 . 1.92 0.37 2.0108e-02 5819 1 1 1 1 31 PRO HD2 3.69 . 3.64 0.36 8.8954e-01 5819 1 1 1 1 31 PRO HD3 3.45 . 3.63 0.4 6.5271e-01 5819 1 1 1 1 32 TRP C 174.8 . 176.1 1.89 4.9156e-01 5819 1 1 1 1 32 TRP CA 60.4 . 57.71 2.65 3.1006e-01 5819 1 1 1 1 32 TRP CB 29.4 . 30.16 2.19 7.2857e-01 5819 1 1 1 1 32 TRP CD1 126.1 . 126.16 1.76 9.7280e-01 5819 1 1 1 1 32 TRP CE2 139.6 M 137.38 2.86 4.3762e-01 5819 1 1 1 1 32 TRP CE3 122.1 . 120.38 1.5 2.5152e-01 5819 1 1 1 1 32 TRP CZ2 112.9 . 114.19 1.09 2.3662e-01 5819 1 1 1 1 32 TRP H 8.77 . 8.35 0.84 6.1707e-01 5819 1 1 1 1 32 TRP HA 4.33 . 4.74 0.55 4.5600e-01 5819 1 1 1 1 32 TRP HB2 3.24 . 3.22 0.36 9.5570e-01 5819 1 1 1 1 32 TRP HB3 2.95 . 3.18 0.36 5.2290e-01 5819 1 1 1 1 32 TRP HD1 6.80 . 7.16 0.34 2.8968e-01 5819 1 1 1 1 32 TRP HE1 9.60 . 10.13 0.53 3.1731e-01 5819 1 1 1 1 32 TRP HE3 7.93 . 7.17 1.03 4.6060e-01 5819 1 1 1 1 32 TRP HZ2 7.01 . 7.14 0.89 8.8387e-01 5819 1 1 1 1 32 TRP HZ3 7.05 . 6.68 1.02 7.1680e-01 5819 1 1 1 1 32 TRP HH2 7.15 . 6.82 0.94 7.2554e-01 5819 1 1 1 1 32 TRP N 117.3 . 121.87 4.58 3.1837e-01 5819 1 1 1 1 32 TRP NE1 128.6 . 129.48 2.56 7.3103e-01 5819 1 1 1 1 77 SER C 174.7 . 174.53 1.73 9.2172e-01 5819 1 1 1 1 77 SER CA 51.2 S 58.57 2.12 5.0817e-04 5819 1 1 1 1 77 SER CB 66.6 . 63.8 1.57 7.4515e-02 5819 1 1 1 1 77 SER H 7.17 . 8.29 0.62 7.0848e-02 5819 1 1 1 1 77 SER HA 6.44 M 4.51 0.43 7.1769e-06 5819 1 1 1 1 77 SER HB2 3.99 . 3.88 0.29 7.0446e-01 5819 1 1 1 1 77 SER HB3 3.12 . 3.87 0.31 1.5548e-02 5819 1 1 1 1 77 SER N 115.3 . 116.3 3.95 8.0014e-01 5819 1 1 1 1 80 VAL C 174.6 . 175.69 2.03 5.9130e-01 5819 1 1 1 1 80 VAL CA 58.9 . 62.48 3.04 2.3894e-01 5819 1 1 1 1 80 VAL CB 34.5 . 32.66 1.91 3.3537e-01 5819 1 1 1 1 80 VAL CG1 21.3 . 21.38 1.53 9.5830e-01 5819 1 1 1 1 80 VAL CG2 17.9 . 21.31 1.76 5.2684e-02 5819 1 1 1 1 80 VAL H 11.63 M 8.29 0.71 2.5483e-06 5819 1 1 1 1 80 VAL HA 4.59 . 4.16 0.57 4.5062e-01 5819 1 1 1 1 80 VAL HB 2.26 . 1.99 0.33 4.1325e-01 5819 1 1 1 1 80 VAL HG1 0.82 . 0.84 0.27 9.4095e-01 5819 1 1 1 1 80 VAL HG2 0.42 . 0.83 0.29 1.5742e-01 5819 1 1 1 1 80 VAL N 122.3 . 121.02 4.96 7.9636e-01 5819 1 1 1 1 125 HIS C 178.0 . 175.19 2.14 1.8915e-01 5819 1 1 1 1 125 HIS CA 60.1 . 56.37 2.4 1.2014e-01 5819 1 1 1 1 125 HIS CB 32.0 . 29.95 2.15 3.4034e-01 5819 1 1 1 1 125 HIS CG 136.5 . 130.59 3.41 8.3071e-02 5819 1 1 1 1 125 HIS CD2 119.0 . 119.84 3.3 7.9907e-01 5819 1 1 1 1 125 HIS CE1 140.6 M 136.05 3.58 2.0375e-01 5819 1 1 1 1 125 HIS H 7.52 . 8.25 0.74 3.2389e-01 5819 1 1 1 1 125 HIS HA 4.30 . 4.62 0.51 5.3036e-01 5819 1 1 1 1 125 HIS HB2 3.72 . 3.12 0.43 1.6291e-01 5819 1 1 1 1 125 HIS HB3 3.03 . 3.11 0.45 8.5890e-01 5819 1 1 1 1 125 HIS HD2 7.31 . 7.08 0.5 6.4552e-01 5819 1 1 1 1 125 HIS HE1 7.38 . 8.08 0.57 2.1942e-01 5819 1 1 1 1 125 HIS N 121.8 . 119.44 4.52 6.0158e-01 5819 1 1 1 1 125 HIS ND1 220.1 . 190.74 22.84 1.9863e-01 5819 1 1 1 1 125 HIS NE2 164.3 . 179.81 13.86 2.6312e-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 5819 1 1 1 1 31 PRO PRO 0.85 5819 1 1 1 1 31 PRO CYS 0.13 5819 1 1 1 1 32 TRP TRP 0.51 5819 1 1 1 1 32 TRP CYS 0.43 5819 1 1 1 1 32 TRP HIS 0.04 5819 1 1 1 1 77 SER PRO 0.98 5819 1 1 1 1 77 SER CYS 0.01 5819 1 1 1 1 80 VAL CYS 0.8 5819 1 1 1 1 80 VAL VAL 0.17 5819 1 1 1 1 80 VAL ALA 0.01 5819 1 1 1 1 80 VAL ILE 0.01 5819 1 1 1 1 125 HIS CYS 0.81 5819 1 1 1 1 125 HIS HIS 0.18 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5819 _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 5819 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 5819 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5819 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5819 _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_