data_AVS_bmrb_pdb_report_4242 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4242 _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 4242 1 1 1 1 29 TYR Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4242 1 1 1 1 36 ALA Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4242 1 1 1 1 70 MET Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4242 1 1 1 1 105 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "H > HA" 0.9994 4242 1 1 1 1 116 ARG Anomalous Consistent Consistent Anomalous Consistent Suspicious . . 4242 1 1 1 1 125 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4242 1 1 1 1 126 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 4242 1 1 1 1 29 TYR CA 54.1 . 58.02 2.64 1.3758e-01 4242 1 1 1 1 29 TYR CB 39.1 . 39.16 2.23 9.7853e-01 4242 1 1 1 1 29 TYR CD1 131.6 . 132.54 1.35 4.8624e-01 4242 1 1 1 1 29 TYR CD2 131.6 . 132.26 1.99 7.4015e-01 4242 1 1 1 1 29 TYR CE1 117.00 . 117.81 2.09 6.9834e-01 4242 1 1 1 1 29 TYR CE2 117.00 . 117.91 2.6 7.2634e-01 4242 1 1 1 1 29 TYR H 9.21 . 8.37 0.75 2.6271e-01 4242 1 1 1 1 29 TYR HA 4.99 . 4.63 0.56 5.2032e-01 4242 1 1 1 1 29 TYR HB2 3.17 . 2.91 0.37 4.8224e-01 4242 1 1 1 1 29 TYR HB3 2.7 . 2.91 0.37 5.7033e-01 4242 1 1 1 1 29 TYR HD2 6.93 . 6.86 0.68 9.1801e-01 4242 1 1 1 1 29 TYR HE1 6.69 . 6.64 0.58 9.3130e-01 4242 1 1 1 1 29 TYR HE2 6.69 . 6.63 0.61 9.2165e-01 4242 1 1 1 1 29 TYR N 135.00 M 120.79 4.69 2.4467e-03 4242 1 1 1 1 36 ALA CA 49.9 . 53.16 2.06 1.1353e-01 4242 1 1 1 1 36 ALA CB 17.4 . 18.9 1.85 4.1747e-01 4242 1 1 1 1 36 ALA H 7.55 . 8.2 0.6 2.7866e-01 4242 1 1 1 1 36 ALA HA 4.53 . 4.26 0.42 5.2032e-01 4242 1 1 1 1 36 ALA HB 1.11 . 1.38 0.25 2.8014e-01 4242 1 1 1 1 36 ALA N 138.5 M 123.23 3.7 3.6748e-05 4242 1 1 1 1 70 MET CA 53.00 . 56.16 2.34 1.7688e-01 4242 1 1 1 1 70 MET CB 33.5 . 32.9 2.23 7.8788e-01 4242 1 1 1 1 70 MET CG 29.5 . 32.07 1.45 7.6326e-02 4242 1 1 1 1 70 MET CE 16.00 . 17.21 3.42 7.2349e-01 4242 1 1 1 1 70 MET H 9.17 . 8.26 0.6 1.2935e-01 4242 1 1 1 1 70 MET HA 4.94 . 4.39 0.46 2.3183e-01 4242 1 1 1 1 70 MET HB2 1.93 . 2.03 0.38 7.9243e-01 4242 1 1 1 1 70 MET HB3 1.86 . 2.01 0.36 6.7692e-01 4242 1 1 1 1 70 MET HG2 2.43 . 2.44 0.36 9.7784e-01 4242 1 1 1 1 70 MET HG3 2.35 . 2.41 0.4 8.8076e-01 4242 1 1 1 1 70 MET HE 1.6 . 1.86 0.47 5.8013e-01 4242 1 1 1 1 70 MET N 132.7 M 120.1 3.88 1.1646e-03 4242 1 1 1 1 105 ARG CA 51.2 . 56.95 2.41 1.7038e-02 4242 1 1 1 1 105 ARG CB 28.6 . 30.66 1.77 2.4449e-01 4242 1 1 1 1 105 ARG CG 24.4 . 27.31 1.65 7.7793e-02 4242 1 1 1 1 105 ARG CD 41.3 . 43.1 1.1 1.0176e-01 4242 1 1 1 1 105 ARG H 3.64 M 8.24 0.6 1.7652e-14 4242 1 1 1 1 105 ARG HA 3.94 . 4.27 0.44 4.5325e-01 4242 1 1 1 1 105 ARG HB2 1.1 . 1.79 0.28 1.3729e-02 4242 1 1 1 1 105 ARG HB3 -0.74 M 1.78 0.28 2.2572e-19 4242 1 1 1 1 105 ARG HG2 1.09 . 1.58 0.27 6.9553e-02 4242 1 1 1 1 105 ARG HG3 1.00 . 1.58 0.27 3.1702e-02 4242 1 1 1 1 105 ARG HD2 3.02 . 3.13 0.23 6.3246e-01 4242 1 1 1 1 105 ARG HD3 2.91 . 3.13 0.22 3.1731e-01 4242 1 1 1 1 105 ARG HE 7.14 . 7.32 0.52 7.2923e-01 4242 1 1 1 1 105 ARG N 130.9 . 120.61 3.9 8.3283e-03 4242 1 1 1 1 105 ARG NE 92.00 . 89.8 12.83 8.6385e-01 4242 1 1 1 1 116 ARG CA 53.2 . 56.95 2.41 1.1970e-01 4242 1 1 1 1 116 ARG CB 30.6 . 30.66 1.77 9.7296e-01 4242 1 1 1 1 116 ARG CG 25.7 . 27.31 1.65 3.2918e-01 4242 1 1 1 1 116 ARG CD 42.3 . 43.1 1.1 4.6706e-01 4242 1 1 1 1 116 ARG H 8.31 . 8.24 0.6 9.0712e-01 4242 1 1 1 1 116 ARG HA 4.2 . 4.27 0.44 8.7360e-01 4242 1 1 1 1 116 ARG HB2 0.73 S 1.79 0.28 1.5327e-04 4242 1 1 1 1 116 ARG HB3 -0.46 M 1.78 0.28 1.2442e-15 4242 1 1 1 1 116 ARG HG2 1.3 . 1.58 0.27 2.9972e-01 4242 1 1 1 1 116 ARG HG3 1.24 . 1.58 0.27 2.0794e-01 4242 1 1 1 1 116 ARG HD2 3.2 . 3.13 0.23 7.6086e-01 4242 1 1 1 1 116 ARG HD3 2.78 . 3.13 0.22 1.1163e-01 4242 1 1 1 1 116 ARG HE 7.2 . 7.32 0.52 8.1749e-01 4242 1 1 1 1 116 ARG N 133.6 S 120.61 3.9 8.6606e-04 4242 1 1 1 1 116 ARG NE 91.6 . 89.8 12.83 8.8843e-01 4242 1 1 1 1 125 ASN CA 51.8 . 53.43 1.94 4.0079e-01 4242 1 1 1 1 125 ASN CB 38.3 . 38.66 1.78 8.3972e-01 4242 1 1 1 1 125 ASN H 8.43 . 8.37 0.65 9.2645e-01 4242 1 1 1 1 125 ASN HA 4.97 . 4.7 0.39 4.8874e-01 4242 1 1 1 1 125 ASN HB2 2.89 . 2.8 0.34 7.9124e-01 4242 1 1 1 1 125 ASN HB3 2.45 . 2.78 0.34 3.3175e-01 4242 1 1 1 1 125 ASN HD21 8.96 . 7.27 0.52 1.1541e-03 4242 1 1 1 1 125 ASN HD22 7.36 . 7.2 0.52 7.5832e-01 4242 1 1 1 1 125 ASN N 130.7 . 119.13 4.42 8.8538e-03 4242 1 1 1 1 125 ASN ND2 125.6 M 112.83 2.6 9.0365e-07 4242 1 1 1 1 126 LEU CA 56.7 . 55.65 2.21 6.3471e-01 4242 1 1 1 1 126 LEU CB 42.6 . 42.37 1.86 9.0159e-01 4242 1 1 1 1 126 LEU CG 26.8 . 26.77 1.25 9.8085e-01 4242 1 1 1 1 126 LEU CD1 24.1 . 24.73 1.71 7.1256e-01 4242 1 1 1 1 126 LEU CD2 23.5 . 24.1 1.78 7.3606e-01 4242 1 1 1 1 126 LEU H 8.2 . 8.22 0.65 9.7545e-01 4242 1 1 1 1 126 LEU HA 4.41 . 4.32 0.47 8.4814e-01 4242 1 1 1 1 126 LEU HB2 1.78 . 1.63 0.34 6.5909e-01 4242 1 1 1 1 126 LEU HB3 1.78 . 1.57 0.36 5.5967e-01 4242 1 1 1 1 126 LEU HG 1.9 . 1.54 0.33 2.7531e-01 4242 1 1 1 1 126 LEU HD1 1.04 . 0.77 0.27 3.1731e-01 4242 1 1 1 1 126 LEU HD2 1.04 . 0.76 0.28 3.1731e-01 4242 1 1 1 1 126 LEU N 141.1 M 121.98 4.07 2.6299e-06 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 4242 1 1 1 1 29 TYR TYR 0.59 4242 1 1 1 1 29 TYR CYS 0.4 4242 1 1 1 1 36 ALA ALA 0.86 4242 1 1 1 1 36 ALA MET 0.11 4242 1 1 1 1 36 ALA CYS 0.01 4242 1 1 1 1 70 MET CYS 0.43 4242 1 1 1 1 70 MET ALA 0.29 4242 1 1 1 1 70 MET MET 0.27 4242 1 1 1 1 105 ARG LEU 0.34 4242 1 1 1 1 105 ARG LYS 0.32 4242 1 1 1 1 105 ARG CYS 0.28 4242 1 1 1 1 105 ARG ARG 0.02 4242 1 1 1 1 105 ARG ALA 0.01 4242 1 1 1 1 116 ARG ARG 0.34 4242 1 1 1 1 116 ARG CYS 0.33 4242 1 1 1 1 116 ARG LYS 0.26 4242 1 1 1 1 116 ARG GLY 0.02 4242 1 1 1 1 116 ARG LEU 0.02 4242 1 1 1 1 125 ASN ASN 0.57 4242 1 1 1 1 125 ASN CYS 0.17 4242 1 1 1 1 125 ASN ASP 0.12 4242 1 1 1 1 125 ASN TYR 0.04 4242 1 1 1 1 125 ASN PHE 0.03 4242 1 1 1 1 125 ASN LEU 0.01 4242 1 1 1 1 126 LEU LEU 0.59 4242 1 1 1 1 126 LEU CYS 0.32 4242 1 1 1 1 126 LEU ARG 0.04 4242 1 1 1 1 126 LEU GLY 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4242 _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 4242 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 4242 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4242 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4242 _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_