data_AVS_bmrb_pdb_report_4027 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4027 _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 4027 1 1 1 1 6 VAL Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 4027 1 1 1 1 9 ASP Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 4027 1 1 1 1 17 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4027 1 1 1 1 21 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD3 > HG2" 0.9928 4027 1 1 1 1 21 PRO . . . . . . "HD3 > HG3" 0.9953 4027 1 1 1 1 22 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4027 1 1 1 1 46 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4027 1 1 1 1 95 GLN 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 4027 1 1 1 1 6 VAL C 181.6 M 175.69 2.03 3.5989e-03 4027 1 1 1 1 6 VAL CA 61.6 . 62.48 3.04 7.7222e-01 4027 1 1 1 1 6 VAL CB 34.6 . 32.66 1.91 3.0977e-01 4027 1 1 1 1 6 VAL CG1 19.5 . 21.38 1.53 2.1916e-01 4027 1 1 1 1 6 VAL CG2 19.5 . 21.31 1.76 3.0376e-01 4027 1 1 1 1 6 VAL H 9.03 . 8.29 0.71 2.9729e-01 4027 1 1 1 1 6 VAL HA 4.81 . 4.16 0.57 2.5414e-01 4027 1 1 1 1 6 VAL HB 1.34 . 1.99 0.33 4.8873e-02 4027 1 1 1 1 6 VAL HG1 0.63 . 0.84 0.27 4.3670e-01 4027 1 1 1 1 6 VAL HG2 -0.23 S 0.83 0.29 2.5701e-04 4027 1 1 1 1 6 VAL N 129.2 . 121.02 4.96 9.9108e-02 4027 1 1 1 1 9 ASP C 181.8 M 176.41 1.77 2.3253e-03 4027 1 1 1 1 9 ASP CA 52.9 . 54.52 2.1 4.4045e-01 4027 1 1 1 1 9 ASP CB 41.5 . 40.7 1.67 6.3191e-01 4027 1 1 1 1 9 ASP H 8.47 . 8.33 0.57 8.0598e-01 4027 1 1 1 1 9 ASP HA 5.79 S 4.61 0.31 1.4097e-04 4027 1 1 1 1 9 ASP HB2 3.84 S 2.74 0.29 1.4878e-04 4027 1 1 1 1 9 ASP HB3 2.73 . 2.7 0.29 9.1761e-01 4027 1 1 1 1 9 ASP N 122.4 . 120.73 4.2 6.9091e-01 4027 1 1 1 1 17 GLU C 175.7 . 176.93 2.11 5.5993e-01 4027 1 1 1 1 17 GLU CA 57.5 . 57.42 2.19 9.7086e-01 4027 1 1 1 1 17 GLU CB 26.5 . 30.07 1.84 5.2353e-02 4027 1 1 1 1 17 GLU CG 36.1 . 36.01 1.51 9.5247e-01 4027 1 1 1 1 17 GLU H 9.92 . 8.34 0.61 9.5930e-03 4027 1 1 1 1 17 GLU HA 3.40 . 4.26 0.43 4.5500e-02 4027 1 1 1 1 17 GLU HB2 1.71 . 2.04 0.22 1.3361e-01 4027 1 1 1 1 17 GLU HB3 1.34 . 2.04 0.23 2.3386e-03 4027 1 1 1 1 17 GLU HG2 1.36 S 2.31 0.21 6.0736e-06 4027 1 1 1 1 17 GLU HG3 0.66 M 2.31 0.21 3.9299e-15 4027 1 1 1 1 17 GLU N 129.6 . 120.68 3.68 1.5354e-02 4027 1 1 1 1 21 PRO C 173.6 . 176.7 1.69 6.6607e-02 4027 1 1 1 1 21 PRO CA 62.2 . 63.3 1.64 5.0239e-01 4027 1 1 1 1 21 PRO CB 30.8 . 31.81 1.54 5.1192e-01 4027 1 1 1 1 21 PRO CG 28.2 . 27.14 1.18 3.6902e-01 4027 1 1 1 1 21 PRO CD 48.8 . 50.28 1.04 1.5471e-01 4027 1 1 1 1 21 PRO HA 4.30 . 4.41 0.36 7.5994e-01 4027 1 1 1 1 21 PRO HB2 2.35 . 2.05 0.39 4.4176e-01 4027 1 1 1 1 21 PRO HB3 1.47 . 2.05 0.39 1.3697e-01 4027 1 1 1 1 21 PRO HG2 1.23 . 1.93 0.36 5.1842e-02 4027 1 1 1 1 21 PRO HG3 1.10 . 1.92 0.37 2.6677e-02 4027 1 1 1 1 21 PRO HD2 3.24 . 3.64 0.36 2.6652e-01 4027 1 1 1 1 21 PRO HD3 0.39 M 3.63 0.4 5.4959e-16 4027 1 1 1 1 22 TRP C 173.9 . 176.1 1.89 2.4442e-01 4027 1 1 1 1 22 TRP CA 54.3 . 57.71 2.65 1.9817e-01 4027 1 1 1 1 22 TRP CB 30.4 . 30.16 2.19 9.1274e-01 4027 1 1 1 1 22 TRP CD1 126.1 . 126.16 1.76 9.7280e-01 4027 1 1 1 1 22 TRP CZ2 114.6 . 114.19 1.09 7.0681e-01 4027 1 1 1 1 22 TRP CH2 124.3 . 123.75 1.34 6.8148e-01 4027 1 1 1 1 22 TRP H 5.49 M 8.35 0.84 6.6222e-04 4027 1 1 1 1 22 TRP HA 4.62 . 4.74 0.55 8.2729e-01 4027 1 1 1 1 22 TRP HB2 2.50 . 3.22 0.36 4.5500e-02 4027 1 1 1 1 22 TRP HB3 2.31 . 3.18 0.36 1.5663e-02 4027 1 1 1 1 22 TRP HD1 6.50 . 7.16 0.34 5.2237e-02 4027 1 1 1 1 22 TRP HE1 10.4 . 10.13 0.53 6.1045e-01 4027 1 1 1 1 22 TRP HE3 7.19 . 7.17 1.03 9.8451e-01 4027 1 1 1 1 22 TRP HZ2 7.10 . 7.14 0.89 9.6415e-01 4027 1 1 1 1 22 TRP HZ3 7.62 . 6.68 1.02 3.5675e-01 4027 1 1 1 1 22 TRP HH2 7.51 . 6.82 0.94 4.6292e-01 4027 1 1 1 1 22 TRP N 109.6 . 121.87 4.58 7.3834e-03 4027 1 1 1 1 22 TRP NE1 128.4 . 129.48 2.56 6.7312e-01 4027 1 1 1 1 46 THR C 176.0 . 174.6 1.8 4.3670e-01 4027 1 1 1 1 46 THR CA 69.5 M 62.15 2.72 6.8881e-03 4027 1 1 1 1 46 THR CB 67.9 . 69.64 1.7 3.0606e-01 4027 1 1 1 1 46 THR CG2 21.1 . 21.44 1.39 8.0676e-01 4027 1 1 1 1 46 THR H 8.61 . 8.27 0.62 5.8343e-01 4027 1 1 1 1 46 THR HA 3.48 . 4.48 0.5 4.5500e-02 4027 1 1 1 1 46 THR HB 4.06 . 4.17 0.37 7.6624e-01 4027 1 1 1 1 46 THR HG2 1.16 . 1.16 0.28 1.0000e+00 4027 1 1 1 1 46 THR N 121.6 . 115.7 5.05 2.4268e-01 4027 1 1 1 1 95 GLN C 177.3 . 176.39 1.96 6.4244e-01 4027 1 1 1 1 95 GLN CA 61.7 M 56.62 2.19 2.0361e-02 4027 1 1 1 1 95 GLN CB 28.6 . 29.1 1.97 7.9964e-01 4027 1 1 1 1 95 GLN CG 33.8 . 33.72 1.1 9.4202e-01 4027 1 1 1 1 95 GLN H 7.27 . 8.22 0.62 1.2546e-01 4027 1 1 1 1 95 GLN HA 3.99 . 4.28 0.44 5.0984e-01 4027 1 1 1 1 95 GLN HB2 2.46 . 2.05 0.28 1.4312e-01 4027 1 1 1 1 95 GLN HB3 2.46 . 2.04 0.29 1.4754e-01 4027 1 1 1 1 95 GLN HG2 2.34 . 2.32 0.29 9.4502e-01 4027 1 1 1 1 95 GLN HG3 2.34 . 2.32 0.29 9.4502e-01 4027 1 1 1 1 95 GLN HE21 8.12 . 7.17 0.46 3.8902e-02 4027 1 1 1 1 95 GLN HE22 6.92 . 7.07 0.49 7.5951e-01 4027 1 1 1 1 95 GLN N 123.2 . 119.92 4.01 4.1338e-01 4027 1 1 1 1 95 GLN NE2 111.9 . 111.81 2.2 9.6737e-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 4027 1 1 1 1 6 VAL VAL 0.99 4027 1 1 1 1 9 ASP ASP 0.35 4027 1 1 1 1 9 ASP LEU 0.22 4027 1 1 1 1 9 ASP ASN 0.14 4027 1 1 1 1 9 ASP LYS 0.11 4027 1 1 1 1 9 ASP PHE 0.05 4027 1 1 1 1 9 ASP TYR 0.04 4027 1 1 1 1 9 ASP ARG 0.04 4027 1 1 1 1 17 GLU GLU 0.31 4027 1 1 1 1 17 GLU ILE 0.3 4027 1 1 1 1 17 GLU LYS 0.22 4027 1 1 1 1 17 GLU GLN 0.09 4027 1 1 1 1 17 GLU ARG 0.02 4027 1 1 1 1 17 GLU MET 0.02 4027 1 1 1 1 21 PRO PRO 0.96 4027 1 1 1 1 21 PRO GLY 0.03 4027 1 1 1 1 22 TRP TRP 0.98 4027 1 1 1 1 22 TRP HIS 0.01 4027 1 1 1 1 46 THR THR 0.99 4027 1 1 1 1 95 GLN PRO 0.28 4027 1 1 1 1 95 GLN LYS 0.2 4027 1 1 1 1 95 GLN ILE 0.16 4027 1 1 1 1 95 GLN GLN 0.16 4027 1 1 1 1 95 GLN GLU 0.09 4027 1 1 1 1 95 GLN ARG 0.06 4027 1 1 1 1 95 GLN MET 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4027 _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 4027 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 4027 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4027 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4027 _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_