data_AVS_bmrb_pdb_report_4301 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4301 _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 11 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4301 1 1 1 1 15 ARG Anomalous Suspicious Consistent Suspicious Suspicious Anomalous . . 4301 1 1 1 1 40 ARG Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 4301 1 1 1 1 54 ASN Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 4301 1 1 1 1 65 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4301 1 1 1 1 100 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4301 1 1 1 1 104 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4301 1 1 1 1 109 ARG Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 4301 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 11 HIS CA 62.0 . 56.52 2.31 1.7678e-02 4301 1 1 1 1 11 HIS CB 29.1 . 30.24 2.07 5.8182e-01 4301 1 1 1 1 11 HIS CE1 138.2 . 137.71 2.12 8.1721e-01 4301 1 1 1 1 11 HIS H 7.40 . 8.24 0.68 2.1672e-01 4301 1 1 1 1 11 HIS HA 3.88 . 4.61 0.43 8.9569e-02 4301 1 1 1 1 11 HIS HB2 3.22 . 3.1 0.36 7.3888e-01 4301 1 1 1 1 11 HIS HB3 3.22 . 3.04 0.38 6.3572e-01 4301 1 1 1 1 11 HIS HD1 11.85 . 8.68 2.62 2.2631e-01 4301 1 1 1 1 11 HIS HD2 7.41 . 7 0.43 3.4034e-01 4301 1 1 1 1 11 HIS HE1 8.05 . 7.95 0.48 8.3497e-01 4301 1 1 1 1 11 HIS N 115.9 . 119.69 4 3.4338e-01 4301 1 1 1 1 11 HIS ND1 106.6 A 195.02 18.51 1.7804e-06 4301 1 1 1 1 15 ARG CA 59.7 . 56.77 2.31 2.0466e-01 4301 1 1 1 1 15 ARG CB 31.6 . 30.7 1.83 6.2286e-01 4301 1 1 1 1 15 ARG CG 32.5 S 27.21 1.2 1.0417e-05 4301 1 1 1 1 15 ARG CD 43.9 . 43.16 0.88 4.0040e-01 4301 1 1 1 1 15 ARG H 8.30 . 8.24 0.61 9.2165e-01 4301 1 1 1 1 15 ARG HA 3.59 . 4.3 0.46 1.2271e-01 4301 1 1 1 1 15 ARG HB2 1.60 . 1.79 0.27 4.8162e-01 4301 1 1 1 1 15 ARG HB3 2.08 . 1.76 0.28 2.5310e-01 4301 1 1 1 1 15 ARG HG2 1.35 . 1.57 0.27 4.1518e-01 4301 1 1 1 1 15 ARG HG3 1.97 . 1.54 0.29 1.3814e-01 4301 1 1 1 1 15 ARG HD2 3.09 . 3.12 0.24 9.0052e-01 4301 1 1 1 1 15 ARG HD3 4.03 S 3.1 0.26 3.4766e-04 4301 1 1 1 1 15 ARG HE 8.14 . 7.4 0.63 2.4015e-01 4301 1 1 1 1 15 ARG N 118.3 . 120.8 3.68 4.9692e-01 4301 1 1 1 1 15 ARG NE 113.0 A 84.63 1.68 5.6174e-64 4301 1 1 1 1 40 ARG CA 55.8 . 56.77 2.31 6.7455e-01 4301 1 1 1 1 40 ARG CB 31.5 . 30.7 1.83 6.6200e-01 4301 1 1 1 1 40 ARG CG 25.0 . 27.21 1.2 6.5524e-02 4301 1 1 1 1 40 ARG CD 44.5 . 43.16 0.88 1.2783e-01 4301 1 1 1 1 40 ARG H 7.13 . 8.24 0.61 6.8809e-02 4301 1 1 1 1 40 ARG HA 4.08 . 4.3 0.46 6.3246e-01 4301 1 1 1 1 40 ARG HB2 0.72 S 1.79 0.27 7.4025e-05 4301 1 1 1 1 40 ARG HB3 0.91 . 1.76 0.28 2.3997e-03 4301 1 1 1 1 40 ARG HG2 0.46 S 1.57 0.27 3.9376e-05 4301 1 1 1 1 40 ARG HG3 0.58 S 1.54 0.29 9.3181e-04 4301 1 1 1 1 40 ARG HD2 3.17 . 3.12 0.24 8.3497e-01 4301 1 1 1 1 40 ARG HD3 3.59 . 3.1 0.26 5.9482e-02 4301 1 1 1 1 40 ARG HE 8.37 . 7.4 0.63 1.2364e-01 4301 1 1 1 1 40 ARG N 121.9 . 120.8 3.68 7.6501e-01 4301 1 1 1 1 40 ARG NE 114.2 A 84.63 1.68 2.4120e-69 4301 1 1 1 1 54 ASN CA 50.9 . 53.54 1.88 1.6024e-01 4301 1 1 1 1 54 ASN CB 38.3 . 38.69 1.69 8.1749e-01 4301 1 1 1 1 54 ASN H 8.97 . 8.34 0.63 3.1731e-01 4301 1 1 1 1 54 ASN HA 4.97 . 4.67 0.36 4.0466e-01 4301 1 1 1 1 54 ASN HB2 0.10 A 2.81 0.31 2.2915e-18 4301 1 1 1 1 54 ASN HB3 1.47 S 2.75 0.33 1.0498e-04 4301 1 1 1 1 54 ASN HD21 5.82 . 7.35 0.48 1.4351e-03 4301 1 1 1 1 54 ASN HD22 6.50 . 7.14 0.49 1.9151e-01 4301 1 1 1 1 54 ASN N 124.5 . 118.93 4.03 1.6693e-01 4301 1 1 1 1 54 ASN ND2 104.0 S 112.75 2.23 8.7175e-05 4301 1 1 1 1 65 ARG CA 59.8 . 56.77 2.31 1.8963e-01 4301 1 1 1 1 65 ARG CB 30.7 . 30.7 1.83 1.0000e+00 4301 1 1 1 1 65 ARG CG 28.0 . 27.21 1.2 5.1032e-01 4301 1 1 1 1 65 ARG CD 42.8 . 43.16 0.88 6.8247e-01 4301 1 1 1 1 65 ARG H 7.38 . 8.24 0.61 1.5859e-01 4301 1 1 1 1 65 ARG HA 3.36 . 4.3 0.46 4.1005e-02 4301 1 1 1 1 65 ARG HB2 1.46 . 1.79 0.27 2.2162e-01 4301 1 1 1 1 65 ARG HB3 1.40 . 1.76 0.28 1.9854e-01 4301 1 1 1 1 65 ARG HG2 1.18 . 1.57 0.27 1.4861e-01 4301 1 1 1 1 65 ARG HG3 1.39 . 1.54 0.29 6.0499e-01 4301 1 1 1 1 65 ARG HD2 2.95 . 3.12 0.24 4.7874e-01 4301 1 1 1 1 65 ARG HD3 2.95 . 3.1 0.26 5.6399e-01 4301 1 1 1 1 65 ARG HE 7.28 . 7.4 0.63 8.4894e-01 4301 1 1 1 1 65 ARG N 116.9 . 120.8 3.68 2.8924e-01 4301 1 1 1 1 65 ARG NE 111.8 A 84.63 1.68 7.8681e-59 4301 1 1 1 1 100 ARG CA 60.0 . 56.77 2.31 1.6203e-01 4301 1 1 1 1 100 ARG CB 29.9 . 30.7 1.83 6.6200e-01 4301 1 1 1 1 100 ARG CG 26.8 . 27.21 1.2 7.3260e-01 4301 1 1 1 1 100 ARG CD 43.2 . 43.16 0.88 9.6375e-01 4301 1 1 1 1 100 ARG H 9.41 . 8.24 0.61 5.5107e-02 4301 1 1 1 1 100 ARG HA 3.83 . 4.3 0.46 3.0690e-01 4301 1 1 1 1 100 ARG HB2 2.03 . 1.79 0.27 3.7406e-01 4301 1 1 1 1 100 ARG HB3 1.77 . 1.76 0.28 9.7151e-01 4301 1 1 1 1 100 ARG HG2 1.39 . 1.57 0.27 5.0499e-01 4301 1 1 1 1 100 ARG HG3 1.76 . 1.54 0.29 4.4808e-01 4301 1 1 1 1 100 ARG HD2 3.17 . 3.12 0.24 8.3497e-01 4301 1 1 1 1 100 ARG HD3 3.43 . 3.1 0.26 2.0436e-01 4301 1 1 1 1 100 ARG HE 7.29 . 7.4 0.63 8.6139e-01 4301 1 1 1 1 100 ARG N 136.8 S 120.8 3.68 1.3749e-05 4301 1 1 1 1 100 ARG NE 114.5 A 84.63 1.68 1.0141e-70 4301 1 1 1 1 104 ARG CA 54.8 . 56.77 2.31 3.9376e-01 4301 1 1 1 1 104 ARG CB 33.8 . 30.7 1.83 9.0267e-02 4301 1 1 1 1 104 ARG CG 28.6 . 27.21 1.2 2.4673e-01 4301 1 1 1 1 104 ARG CD 42.5 . 43.16 0.88 4.5325e-01 4301 1 1 1 1 104 ARG H 8.64 . 8.24 0.61 5.1199e-01 4301 1 1 1 1 104 ARG HA 5.27 . 4.3 0.46 3.4971e-02 4301 1 1 1 1 104 ARG HB2 1.47 . 1.79 0.27 2.3594e-01 4301 1 1 1 1 104 ARG HB3 1.98 . 1.76 0.28 4.3204e-01 4301 1 1 1 1 104 ARG HG2 1.57 . 1.57 0.27 1.0000e+00 4301 1 1 1 1 104 ARG HG3 1.57 . 1.54 0.29 9.1761e-01 4301 1 1 1 1 104 ARG HD2 3.19 . 3.12 0.24 7.7054e-01 4301 1 1 1 1 104 ARG HD3 3.36 . 3.1 0.26 3.1731e-01 4301 1 1 1 1 104 ARG HE 7.58 . 7.4 0.63 7.7510e-01 4301 1 1 1 1 104 ARG N 123.9 . 120.8 3.68 3.9957e-01 4301 1 1 1 1 104 ARG NE 113.0 A 84.63 1.68 5.6174e-64 4301 1 1 1 1 109 ARG CA 54.8 . 56.77 2.31 3.9376e-01 4301 1 1 1 1 109 ARG CB 33.8 . 30.7 1.83 9.0267e-02 4301 1 1 1 1 109 ARG CG 28.9 . 27.21 1.2 1.5903e-01 4301 1 1 1 1 109 ARG CD 43.7 . 43.16 0.88 5.3946e-01 4301 1 1 1 1 109 ARG H 8.13 . 8.24 0.61 8.5690e-01 4301 1 1 1 1 109 ARG HA 5.87 S 4.3 0.46 6.4242e-04 4301 1 1 1 1 109 ARG HB2 1.82 . 1.79 0.27 9.1153e-01 4301 1 1 1 1 109 ARG HB3 1.82 . 1.76 0.28 8.3032e-01 4301 1 1 1 1 109 ARG HG2 1.56 . 1.57 0.27 9.7046e-01 4301 1 1 1 1 109 ARG HG3 1.71 . 1.54 0.29 5.5774e-01 4301 1 1 1 1 109 ARG HD2 2.63 . 3.12 0.24 4.1185e-02 4301 1 1 1 1 109 ARG HD3 2.81 . 3.1 0.26 2.6469e-01 4301 1 1 1 1 109 ARG HE 6.35 . 7.4 0.63 9.5581e-02 4301 1 1 1 1 109 ARG N 119.1 . 120.8 3.68 6.4411e-01 4301 1 1 1 1 109 ARG NE 111.3 A 84.63 1.68 9.4411e-57 4301 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 11 HIS CYS 0.47 4301 1 1 1 1 11 HIS TRP 0.4 4301 1 1 1 1 11 HIS HIS 0.11 4301 1 1 1 1 15 ARG CYS 0.76 4301 1 1 1 1 15 ARG GLY 0.23 4301 1 1 1 1 40 ARG CYS 0.49 4301 1 1 1 1 40 ARG GLY 0.35 4301 1 1 1 1 40 ARG ARG 0.12 4301 1 1 1 1 40 ARG LYS 0.01 4301 1 1 1 1 54 ASN ASN 0.71 4301 1 1 1 1 54 ASN CYS 0.1 4301 1 1 1 1 54 ASN ASP 0.09 4301 1 1 1 1 54 ASN PHE 0.02 4301 1 1 1 1 54 ASN TYR 0.02 4301 1 1 1 1 54 ASN LEU 0.01 4301 1 1 1 1 65 ARG CYS 0.46 4301 1 1 1 1 65 ARG ARG 0.36 4301 1 1 1 1 65 ARG LYS 0.14 4301 1 1 1 1 65 ARG GLY 0.03 4301 1 1 1 1 100 ARG CYS 0.47 4301 1 1 1 1 100 ARG ARG 0.4 4301 1 1 1 1 100 ARG GLY 0.06 4301 1 1 1 1 100 ARG LYS 0.05 4301 1 1 1 1 104 ARG LYS 0.47 4301 1 1 1 1 104 ARG CYS 0.35 4301 1 1 1 1 104 ARG ARG 0.15 4301 1 1 1 1 104 ARG GLY 0.02 4301 1 1 1 1 109 ARG CYS 0.48 4301 1 1 1 1 109 ARG GLY 0.18 4301 1 1 1 1 109 ARG ARG 0.17 4301 1 1 1 1 109 ARG LYS 0.16 4301 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4301 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 4301 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4301 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4301 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4301 _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_