data_AVS_bmrb_pdb_report_4224 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4224 _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 8 TRP Anomalous Suspicious Consistent Consistent Suspicious Anomalous . . 4224 1 1 1 1 12 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4224 1 1 1 1 29 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4224 1 1 1 1 36 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4224 1 1 1 1 62 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4224 1 1 1 1 110 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4224 1 1 1 1 111 GLN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4224 1 1 1 1 118 GLN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4224 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 8 TRP CA 61.07 . 57.66 2.58 1.8627e-01 4224 1 1 1 1 8 TRP CB 28.39 . 30.01 2.01 4.2026e-01 4224 1 1 1 1 8 TRP CD1 126.63 . 126.51 1.83 9.4772e-01 4224 1 1 1 1 8 TRP CE3 124.29 . 120.43 1.79 3.1051e-02 4224 1 1 1 1 8 TRP CZ2 114.24 . 114.26 1.12 9.8575e-01 4224 1 1 1 1 8 TRP CZ3 112.11 S 121.35 1.53 1.5487e-09 4224 1 1 1 1 8 TRP H 8.06 . 8.29 0.79 7.7094e-01 4224 1 1 1 1 8 TRP HA 4.10 . 4.68 0.53 2.7381e-01 4224 1 1 1 1 8 TRP HB2 3.33 . 3.19 0.35 6.8916e-01 4224 1 1 1 1 8 TRP HB3 3.42 . 3.12 0.36 4.0466e-01 4224 1 1 1 1 8 TRP HD1 7.25 . 7.14 0.36 7.5994e-01 4224 1 1 1 1 8 TRP HE1 10.16 . 10.08 0.66 9.0352e-01 4224 1 1 1 1 8 TRP HE3 7.24 . 7.31 0.41 8.6443e-01 4224 1 1 1 1 8 TRP HZ2 7.45 . 7.28 0.33 6.0645e-01 4224 1 1 1 1 8 TRP HZ3 7.12 . 6.86 0.4 5.1569e-01 4224 1 1 1 1 8 TRP N 117.98 . 121.68 4.18 3.7607e-01 4224 1 1 1 1 8 TRP NE1 71.67 A 129.32 2.11 0.0000e+00 4224 1 1 1 1 12 ASN CA 52.95 . 53.54 1.88 7.5365e-01 4224 1 1 1 1 12 ASN CB 38.44 . 38.69 1.69 8.8240e-01 4224 1 1 1 1 12 ASN H 8.06 . 8.34 0.63 6.5672e-01 4224 1 1 1 1 12 ASN HA 4.47 . 4.67 0.36 5.7851e-01 4224 1 1 1 1 12 ASN HB2 2.46 . 2.81 0.31 2.5888e-01 4224 1 1 1 1 12 ASN HB3 2.03 . 2.75 0.33 2.9123e-02 4224 1 1 1 1 12 ASN HD21 7.10 . 7.35 0.48 6.0248e-01 4224 1 1 1 1 12 ASN HD22 6.38 . 7.14 0.49 1.2090e-01 4224 1 1 1 1 12 ASN N 111.78 . 118.93 4.03 7.6031e-02 4224 1 1 1 1 12 ASN ND2 65.31 A 112.75 2.23 0.0000e+00 4224 1 1 1 1 29 ASN CA 53.16 . 53.54 1.88 8.3982e-01 4224 1 1 1 1 29 ASN CB 40.46 . 38.69 1.69 2.9494e-01 4224 1 1 1 1 29 ASN H 8.81 . 8.34 0.63 4.5565e-01 4224 1 1 1 1 29 ASN HA 4.96 . 4.67 0.36 4.2050e-01 4224 1 1 1 1 29 ASN HB2 3.14 . 2.81 0.31 2.8709e-01 4224 1 1 1 1 29 ASN HB3 2.73 . 2.75 0.33 9.5167e-01 4224 1 1 1 1 29 ASN HD21 8.25 . 7.35 0.48 6.0793e-02 4224 1 1 1 1 29 ASN HD22 6.79 . 7.14 0.49 4.7505e-01 4224 1 1 1 1 29 ASN N 116.45 . 118.93 4.03 5.3830e-01 4224 1 1 1 1 29 ASN ND2 66.44 A 112.75 2.23 0.0000e+00 4224 1 1 1 1 36 ARG CA 52.37 . 56.77 2.31 5.6811e-02 4224 1 1 1 1 36 ARG CB 31.33 . 30.7 1.83 7.3065e-01 4224 1 1 1 1 36 ARG CG 26.20 . 27.21 1.2 3.9997e-01 4224 1 1 1 1 36 ARG CD 45.96 . 43.16 0.88 1.4635e-03 4224 1 1 1 1 36 ARG H 7.22 . 8.24 0.61 9.4498e-02 4224 1 1 1 1 36 ARG HA 4.59 . 4.3 0.46 5.2841e-01 4224 1 1 1 1 36 ARG HB2 2.11 . 1.79 0.27 2.3594e-01 4224 1 1 1 1 36 ARG HB3 2.11 . 1.76 0.28 2.1130e-01 4224 1 1 1 1 36 ARG HG2 1.58 . 1.57 0.27 9.7046e-01 4224 1 1 1 1 36 ARG HG3 1.58 . 1.54 0.29 8.9030e-01 4224 1 1 1 1 36 ARG HD2 3.07 . 3.12 0.24 8.3497e-01 4224 1 1 1 1 36 ARG HD3 3.07 . 3.1 0.26 9.0814e-01 4224 1 1 1 1 36 ARG N 67.14 A 120.8 3.68 3.6822e-48 4224 1 1 1 1 62 ASN CA 52.20 . 53.54 1.88 4.7599e-01 4224 1 1 1 1 62 ASN CB 40.27 . 38.69 1.69 3.4983e-01 4224 1 1 1 1 62 ASN H 8.01 . 8.34 0.63 6.0041e-01 4224 1 1 1 1 62 ASN HA 5.01 . 4.67 0.36 3.4494e-01 4224 1 1 1 1 62 ASN HB2 2.67 . 2.81 0.31 6.5155e-01 4224 1 1 1 1 62 ASN HB3 3.08 . 2.75 0.33 3.1731e-01 4224 1 1 1 1 62 ASN HD21 8.11 . 7.35 0.48 1.1335e-01 4224 1 1 1 1 62 ASN HD22 7.09 . 7.14 0.49 9.1872e-01 4224 1 1 1 1 62 ASN N 116.19 . 118.93 4.03 4.9657e-01 4224 1 1 1 1 62 ASN ND2 67.16 A 112.75 2.23 0.0000e+00 4224 1 1 1 1 110 ASN CA 53.13 . 53.54 1.88 8.2736e-01 4224 1 1 1 1 110 ASN CB 39.24 . 38.69 1.69 7.4484e-01 4224 1 1 1 1 110 ASN H 8.74 . 8.34 0.63 5.2548e-01 4224 1 1 1 1 110 ASN HA 4.68 . 4.67 0.36 9.7784e-01 4224 1 1 1 1 110 ASN HB2 2.98 . 2.81 0.31 5.8343e-01 4224 1 1 1 1 110 ASN HB3 2.75 . 2.75 0.33 1.0000e+00 4224 1 1 1 1 110 ASN HD21 7.95 . 7.35 0.48 2.1130e-01 4224 1 1 1 1 110 ASN HD22 6.97 . 7.14 0.49 7.2864e-01 4224 1 1 1 1 110 ASN N 122.98 . 118.93 4.03 3.1491e-01 4224 1 1 1 1 110 ASN ND2 65.13 A 112.75 2.23 0.0000e+00 4224 1 1 1 1 111 GLN CA 58.93 . 56.57 2.14 2.7011e-01 4224 1 1 1 1 111 GLN CB 28.01 . 29.19 1.82 5.1676e-01 4224 1 1 1 1 111 GLN CG 33.39 . 33.76 1.11 7.3888e-01 4224 1 1 1 1 111 GLN H 9.29 . 8.22 0.59 6.9746e-02 4224 1 1 1 1 111 GLN HA 3.82 . 4.27 0.44 3.0644e-01 4224 1 1 1 1 111 GLN HB2 2.15 . 2.05 0.25 6.8916e-01 4224 1 1 1 1 111 GLN HB3 2.15 . 2.02 0.28 6.4244e-01 4224 1 1 1 1 111 GLN HG2 2.50 . 2.32 0.27 5.0499e-01 4224 1 1 1 1 111 GLN HG3 2.55 . 2.29 0.29 3.6996e-01 4224 1 1 1 1 111 GLN HE21 7.50 . 7.24 0.45 5.6341e-01 4224 1 1 1 1 111 GLN HE22 6.91 . 7.02 0.44 8.0259e-01 4224 1 1 1 1 111 GLN N 128.31 . 119.89 3.6 1.9341e-02 4224 1 1 1 1 111 GLN NE2 65.00 A 111.87 1.72 0.0000e+00 4224 1 1 1 1 118 GLN CA 58.10 . 56.57 2.14 4.7464e-01 4224 1 1 1 1 118 GLN CB 29.19 . 29.19 1.82 1.0000e+00 4224 1 1 1 1 118 GLN CG 34.15 . 33.76 1.11 7.2532e-01 4224 1 1 1 1 118 GLN H 7.39 . 8.22 0.59 1.5949e-01 4224 1 1 1 1 118 GLN HA 3.93 . 4.27 0.44 4.3968e-01 4224 1 1 1 1 118 GLN HB2 2.06 . 2.05 0.25 9.6809e-01 4224 1 1 1 1 118 GLN HB3 2.01 . 2.02 0.28 9.7151e-01 4224 1 1 1 1 118 GLN HG2 2.45 . 2.32 0.27 6.3017e-01 4224 1 1 1 1 118 GLN HG3 2.42 . 2.29 0.29 6.5395e-01 4224 1 1 1 1 118 GLN HE21 7.32 . 7.24 0.45 8.5890e-01 4224 1 1 1 1 118 GLN HE22 6.79 . 7.02 0.44 6.0116e-01 4224 1 1 1 1 118 GLN N 125.41 . 119.89 3.6 1.2519e-01 4224 1 1 1 1 118 GLN NE2 64.50 A 111.87 1.72 0.0000e+00 4224 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 8 TRP CYS 0.99 4224 1 1 1 1 12 ASN ASN 0.57 4224 1 1 1 1 12 ASN ASP 0.13 4224 1 1 1 1 12 ASN CYS 0.1 4224 1 1 1 1 12 ASN TYR 0.06 4224 1 1 1 1 12 ASN PHE 0.06 4224 1 1 1 1 12 ASN LEU 0.03 4224 1 1 1 1 12 ASN MET 0.01 4224 1 1 1 1 12 ASN GLU 0.01 4224 1 1 1 1 29 ASN ASP 0.35 4224 1 1 1 1 29 ASN ASN 0.27 4224 1 1 1 1 29 ASN LEU 0.15 4224 1 1 1 1 29 ASN PHE 0.07 4224 1 1 1 1 29 ASN CYS 0.06 4224 1 1 1 1 29 ASN TYR 0.05 4224 1 1 1 1 29 ASN LYS 0.02 4224 1 1 1 1 36 ARG GLY 0.75 4224 1 1 1 1 36 ARG CYS 0.23 4224 1 1 1 1 62 ASN ASN 0.37 4224 1 1 1 1 62 ASN ASP 0.33 4224 1 1 1 1 62 ASN LEU 0.11 4224 1 1 1 1 62 ASN CYS 0.06 4224 1 1 1 1 62 ASN PHE 0.05 4224 1 1 1 1 62 ASN TYR 0.04 4224 1 1 1 1 62 ASN LYS 0.01 4224 1 1 1 1 110 ASN ASN 0.47 4224 1 1 1 1 110 ASN ASP 0.22 4224 1 1 1 1 110 ASN CYS 0.08 4224 1 1 1 1 110 ASN PHE 0.07 4224 1 1 1 1 110 ASN TYR 0.06 4224 1 1 1 1 110 ASN LEU 0.06 4224 1 1 1 1 111 GLN CYS 0.35 4224 1 1 1 1 111 GLN LYS 0.23 4224 1 1 1 1 111 GLN GLN 0.22 4224 1 1 1 1 111 GLN ARG 0.11 4224 1 1 1 1 111 GLN GLU 0.02 4224 1 1 1 1 111 GLN ILE 0.01 4224 1 1 1 1 111 GLN MET 0.01 4224 1 1 1 1 118 GLN CYS 0.29 4224 1 1 1 1 118 GLN GLN 0.26 4224 1 1 1 1 118 GLN LYS 0.24 4224 1 1 1 1 118 GLN GLU 0.11 4224 1 1 1 1 118 GLN MET 0.03 4224 1 1 1 1 118 GLN ARG 0.02 4224 1 1 1 1 118 GLN ILE 0.01 4224 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4224 _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 4224 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4224 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4224 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4224 _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_