data_AVS_bmrb_pdb_report_4804 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4804 _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 4804 1 1 1 1 20 TRP Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 4804 1 1 1 1 37 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4804 1 1 1 1 39 GLY Anomalous Consistent Suspicious Anomalous Consistent Suspicious "H > HA2" 0.9980 4804 1 1 1 1 61 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4804 1 1 1 1 82 ARG Anomalous Consistent Consistent Suspicious 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 4804 1 1 1 1 20 TRP C 175.9 . 176.1 1.89 9.1573e-01 4804 1 1 1 1 20 TRP CA 52.56 . 57.71 2.65 5.1968e-02 4804 1 1 1 1 20 TRP CB 33.7 . 30.16 2.19 1.0600e-01 4804 1 1 1 1 20 TRP CD1 119.75 S 126.16 1.76 2.7048e-04 4804 1 1 1 1 20 TRP CE3 111.4 M 120.38 1.5 2.1419e-09 4804 1 1 1 1 20 TRP CZ3 117.5 . 121.57 1.76 2.0750e-02 4804 1 1 1 1 20 TRP CH2 122.7 . 123.75 1.34 4.3329e-01 4804 1 1 1 1 20 TRP H 8.96 . 8.35 0.84 4.6772e-01 4804 1 1 1 1 20 TRP HA 6.58 S 4.74 0.55 8.2148e-04 4804 1 1 1 1 20 TRP HB2 3.04 . 3.22 0.36 6.1707e-01 4804 1 1 1 1 20 TRP HB3 3.24 . 3.18 0.36 8.6763e-01 4804 1 1 1 1 20 TRP HD1 6.99 . 7.16 0.34 6.1707e-01 4804 1 1 1 1 20 TRP HE1 10.21 . 10.13 0.53 8.8002e-01 4804 1 1 1 1 20 TRP HE3 6.77 . 7.17 1.03 6.9776e-01 4804 1 1 1 1 20 TRP HZ3 5.85 . 6.68 1.02 4.1580e-01 4804 1 1 1 1 20 TRP HH2 6.46 . 6.82 0.94 7.0174e-01 4804 1 1 1 1 20 TRP N 126.87 . 121.87 4.58 2.7496e-01 4804 1 1 1 1 20 TRP NE1 130.5 . 129.48 2.56 6.9031e-01 4804 1 1 1 1 37 HIS C 174.9 . 175.19 2.14 8.9221e-01 4804 1 1 1 1 37 HIS CA 52.10 . 56.37 2.4 7.5213e-02 4804 1 1 1 1 37 HIS CB 27.7 . 29.95 2.15 2.9532e-01 4804 1 1 1 1 37 HIS CD2 123.2 . 119.84 3.3 3.0859e-01 4804 1 1 1 1 37 HIS CE1 131.8 . 136.05 3.58 2.3517e-01 4804 1 1 1 1 37 HIS H 6.08 . 8.25 0.74 3.3632e-03 4804 1 1 1 1 37 HIS HA 2.47 S 4.62 0.51 2.4902e-05 4804 1 1 1 1 37 HIS HB2 0.82 S 3.12 0.43 8.8521e-08 4804 1 1 1 1 37 HIS HB3 0.47 M 3.11 0.45 4.4464e-09 4804 1 1 1 1 37 HIS HD2 1.27 M 7.08 0.5 3.2614e-31 4804 1 1 1 1 37 HIS HE1 1.31 M 8.08 0.57 1.5550e-32 4804 1 1 1 1 37 HIS N 119.92 . 119.44 4.52 9.1543e-01 4804 1 1 1 1 39 GLY C 171.9 . 174.04 1.94 2.6999e-01 4804 1 1 1 1 39 GLY CA 44.28 . 45.33 1.42 4.5964e-01 4804 1 1 1 1 39 GLY H 1.06 M 8.34 0.74 7.7355e-23 4804 1 1 1 1 39 GLY HA2 3.34 . 3.95 0.4 1.2726e-01 4804 1 1 1 1 39 GLY HA3 0.34 M 3.93 0.4 2.8335e-19 4804 1 1 1 1 39 GLY N 95.38 S 109.91 4.29 7.0675e-04 4804 1 1 1 1 61 HIS C 175.5 . 175.19 2.14 8.8482e-01 4804 1 1 1 1 61 HIS CA 57.58 . 56.37 2.4 6.1414e-01 4804 1 1 1 1 61 HIS CB 27.5 . 29.95 2.15 2.5448e-01 4804 1 1 1 1 61 HIS CD2 123.6 . 119.84 3.3 2.5454e-01 4804 1 1 1 1 61 HIS CE1 132.2 . 136.05 3.58 2.8219e-01 4804 1 1 1 1 61 HIS H 6.38 . 8.25 0.74 1.1503e-02 4804 1 1 1 1 61 HIS HA 2.60 S 4.62 0.51 7.4704e-05 4804 1 1 1 1 61 HIS HB2 1.13 S 3.12 0.43 3.6938e-06 4804 1 1 1 1 61 HIS HB3 0.38 M 3.11 0.45 1.3059e-09 4804 1 1 1 1 61 HIS HD2 0.38 M 7.08 0.5 6.0463e-41 4804 1 1 1 1 61 HIS HE1 0.82 M 8.08 0.57 3.6903e-37 4804 1 1 1 1 61 HIS N 117.08 . 119.44 4.52 6.0158e-01 4804 1 1 1 1 82 ARG C 182.8 M 176.49 2.16 3.4858e-03 4804 1 1 1 1 82 ARG CA 58.6 . 56.95 2.41 4.9357e-01 4804 1 1 1 1 82 ARG CB 30.8 . 30.66 1.77 9.3696e-01 4804 1 1 1 1 82 ARG CG 28.5 . 27.31 1.65 4.7078e-01 4804 1 1 1 1 82 ARG CD 43.2 . 43.1 1.1 9.2757e-01 4804 1 1 1 1 82 ARG H 7.12 . 8.24 0.6 6.1948e-02 4804 1 1 1 1 82 ARG HA 4.16 . 4.27 0.44 8.0259e-01 4804 1 1 1 1 82 ARG HB2 1.69 . 1.79 0.28 7.2098e-01 4804 1 1 1 1 82 ARG HB3 1.69 . 1.78 0.28 7.4789e-01 4804 1 1 1 1 82 ARG HG2 1.83 . 1.58 0.27 3.5448e-01 4804 1 1 1 1 82 ARG HG3 1.13 . 1.58 0.27 9.5581e-02 4804 1 1 1 1 82 ARG HD2 2.68 . 3.13 0.23 5.0404e-02 4804 1 1 1 1 82 ARG HD3 2.21 S 3.13 0.22 2.8919e-05 4804 1 1 1 1 82 ARG HE 7.64 . 7.32 0.52 5.3830e-01 4804 1 1 1 1 82 ARG N 124.62 . 120.61 3.9 3.0385e-01 4804 1 1 1 1 82 ARG NE 84.7 . 89.8 12.83 6.9099e-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 4804 1 1 1 1 20 TRP TRP 0.86 4804 1 1 1 1 20 TRP HIS 0.11 4804 1 1 1 1 20 TRP TYR 0.02 4804 1 1 1 1 37 HIS HIS 0.77 4804 1 1 1 1 37 HIS TRP 0.22 4804 1 1 1 1 39 GLY GLY 0.39 4804 1 1 1 1 39 GLY LEU 0.26 4804 1 1 1 1 39 GLY ARG 0.24 4804 1 1 1 1 39 GLY PHE 0.02 4804 1 1 1 1 39 GLY ASP 0.02 4804 1 1 1 1 39 GLY TYR 0.01 4804 1 1 1 1 61 HIS HIS 0.56 4804 1 1 1 1 61 HIS TRP 0.43 4804 1 1 1 1 82 ARG ARG 0.62 4804 1 1 1 1 82 ARG LYS 0.28 4804 1 1 1 1 82 ARG GLY 0.09 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4804 _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 4804 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 4804 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4804 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4804 _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_