data_AVS_bmrb_pdb_report_5578 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5578 _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 5578 1 1 1 1 5 ASN Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 5578 1 1 1 1 49 MET Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 5578 1 1 1 1 61 ILE Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5578 1 1 1 1 72 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5578 1 1 1 1 84 THR Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 5578 1 1 1 1 95 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5578 1 1 1 1 97 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5578 1 1 1 1 108 GLN Anomalous Consistent Suspicious Anomalous Suspicious Suspicious "HE21 > HA" 0.9988 5578 1 1 1 1 108 GLN . . . . . . "HE22 > HA" 0.9976 5578 1 1 1 1 109 TRP Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5578 1 1 1 1 116 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5578 1 1 1 1 120 ARG Anomalous Consistent Consistent Anomalous Consistent 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 5578 1 1 1 1 5 ASN C 176.9 . 175.16 1.76 3.2284e-01 5578 1 1 1 1 5 ASN CA 56.6 . 53.43 1.94 1.0225e-01 5578 1 1 1 1 5 ASN CB 40.2 . 38.66 1.78 3.8695e-01 5578 1 1 1 1 5 ASN H 8.52 . 8.37 0.65 8.1749e-01 5578 1 1 1 1 5 ASN HA 4.36 . 4.7 0.39 3.8332e-01 5578 1 1 1 1 5 ASN HB2 3.15 . 2.8 0.34 3.0329e-01 5578 1 1 1 1 5 ASN HB3 2.52 . 2.78 0.34 4.4445e-01 5578 1 1 1 1 5 ASN HD21 9.60 M 7.27 0.52 7.4374e-06 5578 1 1 1 1 5 ASN HD22 7.84 . 7.2 0.52 2.1841e-01 5578 1 1 1 1 5 ASN N 120.0 . 119.13 4.42 8.4396e-01 5578 1 1 1 1 5 ASN ND2 125.6 M 112.83 2.6 9.0365e-07 5578 1 1 1 1 49 MET C 171.8 . 176.3 2.13 3.4629e-02 5578 1 1 1 1 49 MET CA 54.2 . 56.16 2.34 4.0225e-01 5578 1 1 1 1 49 MET CB 35.8 . 32.9 2.23 1.9345e-01 5578 1 1 1 1 49 MET CG 32.9 . 32.07 1.45 5.6704e-01 5578 1 1 1 1 49 MET H 8.62 . 8.26 0.6 5.4851e-01 5578 1 1 1 1 49 MET HA 4.77 . 4.39 0.46 4.0876e-01 5578 1 1 1 1 49 MET HB2 1.08 . 2.03 0.38 1.2419e-02 5578 1 1 1 1 49 MET HB3 0.98 . 2.01 0.36 4.2216e-03 5578 1 1 1 1 49 MET HG2 1.08 S 2.44 0.36 1.5823e-04 5578 1 1 1 1 49 MET HG3 0.98 S 2.41 0.4 3.5023e-04 5578 1 1 1 1 49 MET N 132.4 M 120.1 3.88 1.5238e-03 5578 1 1 1 1 61 ILE C 174.1 . 175.82 1.95 3.7775e-01 5578 1 1 1 1 61 ILE CA 60.4 . 61.59 2.78 6.6861e-01 5578 1 1 1 1 61 ILE CB 38.9 . 38.58 2.09 8.7831e-01 5578 1 1 1 1 61 ILE CG1 27.7 . 27.65 2.32 9.8281e-01 5578 1 1 1 1 61 ILE CG2 18.1 . 17.36 1.6 6.4372e-01 5578 1 1 1 1 61 ILE CD1 11.9 . 13.41 1.91 4.2919e-01 5578 1 1 1 1 61 ILE H 9.14 . 8.26 0.71 2.1518e-01 5578 1 1 1 1 61 ILE HA 4.34 . 4.2 0.56 8.0259e-01 5578 1 1 1 1 61 ILE HB 1.83 . 1.8 0.31 9.2291e-01 5578 1 1 1 1 61 ILE HG2 0.75 . 0.8 0.29 8.6311e-01 5578 1 1 1 1 61 ILE HG12 1.43 . 1.3 0.4 7.4518e-01 5578 1 1 1 1 61 ILE HG13 1.16 . 1.24 0.4 8.4148e-01 5578 1 1 1 1 61 ILE HD1 0.80 . 0.7 0.3 7.3888e-01 5578 1 1 1 1 61 ILE N 138.1 M 121.6 4.72 4.7271e-04 5578 1 1 1 1 72 GLU C 174.2 . 176.93 2.11 1.9572e-01 5578 1 1 1 1 72 GLU CA 55.3 . 57.42 2.19 3.3303e-01 5578 1 1 1 1 72 GLU CB 31.2 . 30.07 1.84 5.3913e-01 5578 1 1 1 1 72 GLU CG 35.7 . 36.01 1.51 8.3734e-01 5578 1 1 1 1 72 GLU H 9.60 . 8.34 0.61 3.8869e-02 5578 1 1 1 1 72 GLU HA 4.53 . 4.26 0.43 5.3006e-01 5578 1 1 1 1 72 GLU HB2 1.33 . 2.04 0.22 1.2498e-03 5578 1 1 1 1 72 GLU HB3 1.33 . 2.04 0.23 2.0222e-03 5578 1 1 1 1 72 GLU HG2 2.34 . 2.31 0.21 8.8640e-01 5578 1 1 1 1 72 GLU HG3 2.34 . 2.31 0.21 8.8640e-01 5578 1 1 1 1 72 GLU N 138.6 M 120.68 3.68 1.1184e-06 5578 1 1 1 1 84 THR C 172.2 . 174.6 1.8 1.8242e-01 5578 1 1 1 1 84 THR CA 61.8 . 62.15 2.72 8.9761e-01 5578 1 1 1 1 84 THR CB 70.2 . 69.64 1.7 7.4184e-01 5578 1 1 1 1 84 THR CG2 24.5 . 21.44 1.39 2.7705e-02 5578 1 1 1 1 84 THR H 9.22 . 8.27 0.62 1.2546e-01 5578 1 1 1 1 84 THR HA 5.17 . 4.48 0.5 1.6759e-01 5578 1 1 1 1 84 THR HB 2.44 S 4.17 0.37 2.9299e-06 5578 1 1 1 1 84 THR HG2 0.51 . 1.16 0.28 2.0264e-02 5578 1 1 1 1 84 THR N 134.0 M 115.7 5.05 2.9035e-04 5578 1 1 1 1 95 CYS C 174.8 . 174.78 1.99 9.9198e-01 5578 1 1 1 1 95 CYS CA 55.7 . 57.43 3.41 6.1192e-01 5578 1 1 1 1 95 CYS CB 26.7 . 34.15 6.77 2.7114e-01 5578 1 1 1 1 95 CYS H 8.94 . 8.42 0.66 4.3077e-01 5578 1 1 1 1 95 CYS HA 4.71 . 4.73 0.57 9.7201e-01 5578 1 1 1 1 95 CYS HB2 0.24 M 2.95 0.43 2.9321e-10 5578 1 1 1 1 95 CYS HB3 -0.03 S 2.98 0.45 2.2487e-11 5578 1 1 1 1 95 CYS N 126.8 . 119.95 4.79 1.5270e-01 5578 1 1 1 1 97 GLN C 175.6 . 176.39 1.96 6.8690e-01 5578 1 1 1 1 97 GLN CA 53.6 . 56.62 2.19 1.6790e-01 5578 1 1 1 1 97 GLN CB 29.9 . 29.1 1.97 6.8468e-01 5578 1 1 1 1 97 GLN CG 34.3 . 33.72 1.1 5.9800e-01 5578 1 1 1 1 97 GLN H 8.13 . 8.22 0.62 8.8458e-01 5578 1 1 1 1 97 GLN HA 4.59 . 4.28 0.44 4.8109e-01 5578 1 1 1 1 97 GLN HB2 1.76 . 2.05 0.28 3.0034e-01 5578 1 1 1 1 97 GLN HB3 1.76 . 2.04 0.29 3.3429e-01 5578 1 1 1 1 97 GLN HG2 2.41 . 2.32 0.29 7.5630e-01 5578 1 1 1 1 97 GLN HG3 2.41 . 2.32 0.29 7.5630e-01 5578 1 1 1 1 97 GLN HE21 9.16 M 7.17 0.46 1.5178e-05 5578 1 1 1 1 97 GLN HE22 5.78 . 7.07 0.49 8.4721e-03 5578 1 1 1 1 97 GLN N 130.4 . 119.92 4.01 8.9629e-03 5578 1 1 1 1 97 GLN NE2 117.2 . 111.81 2.2 1.4286e-02 5578 1 1 1 1 108 GLN C 174.1 . 176.39 1.96 2.4266e-01 5578 1 1 1 1 108 GLN CA 54.5 . 56.62 2.19 3.3303e-01 5578 1 1 1 1 108 GLN CB 36.2 S 29.1 1.97 3.1328e-04 5578 1 1 1 1 108 GLN CG 35.7 . 33.72 1.1 7.1861e-02 5578 1 1 1 1 108 GLN H 10.03 . 8.22 0.62 3.5076e-03 5578 1 1 1 1 108 GLN HA 6.08 S 4.28 0.44 4.2969e-05 5578 1 1 1 1 108 GLN HB2 2.06 . 2.05 0.28 9.7151e-01 5578 1 1 1 1 108 GLN HB3 2.06 . 2.04 0.29 9.4502e-01 5578 1 1 1 1 108 GLN HG2 1.95 . 2.32 0.29 2.0200e-01 5578 1 1 1 1 108 GLN HG3 1.95 . 2.32 0.29 2.0200e-01 5578 1 1 1 1 108 GLN HE21 3.78 M 7.17 0.46 1.7119e-13 5578 1 1 1 1 108 GLN HE22 3.59 M 7.07 0.49 1.2293e-12 5578 1 1 1 1 108 GLN N 131.7 . 119.92 4.01 3.3070e-03 5578 1 1 1 1 108 GLN NE2 102.0 S 111.81 2.2 8.2308e-06 5578 1 1 1 1 109 TRP C 171.9 . 176.1 1.89 2.6268e-02 5578 1 1 1 1 109 TRP CA 57.8 . 57.71 2.65 9.7291e-01 5578 1 1 1 1 109 TRP CB 31.8 . 30.16 2.19 4.5394e-01 5578 1 1 1 1 109 TRP H 9.64 . 8.35 0.84 1.2461e-01 5578 1 1 1 1 109 TRP HA 5.45 . 4.74 0.55 1.9673e-01 5578 1 1 1 1 109 TRP HB2 3.79 . 3.22 0.36 1.1335e-01 5578 1 1 1 1 109 TRP HB3 3.59 . 3.18 0.36 2.5475e-01 5578 1 1 1 1 109 TRP HD1 7.04 . 7.16 0.34 7.2413e-01 5578 1 1 1 1 109 TRP HE1 11.25 . 10.13 0.53 3.4583e-02 5578 1 1 1 1 109 TRP N 129.9 . 121.87 4.58 7.9555e-02 5578 1 1 1 1 109 TRP NE1 137.9 M 129.48 2.56 1.0052e-03 5578 1 1 1 1 116 HIS C 173.0 . 175.19 2.14 3.0614e-01 5578 1 1 1 1 116 HIS CA 55.8 . 56.37 2.4 8.1227e-01 5578 1 1 1 1 116 HIS CB 32.3 . 29.95 2.15 2.7438e-01 5578 1 1 1 1 116 HIS H 9.24 . 8.25 0.74 1.8095e-01 5578 1 1 1 1 116 HIS HA 4.19 . 4.62 0.51 3.9915e-01 5578 1 1 1 1 116 HIS HB2 0.78 S 3.12 0.43 5.2727e-08 5578 1 1 1 1 116 HIS HB3 0.52 M 3.11 0.45 8.6357e-09 5578 1 1 1 1 116 HIS HD2 6.58 . 7.08 0.5 3.1731e-01 5578 1 1 1 1 116 HIS HE1 7.22 . 8.08 0.57 1.3136e-01 5578 1 1 1 1 116 HIS N 131.9 . 119.44 4.52 5.8399e-03 5578 1 1 1 1 120 ARG C 176.6 . 176.49 2.16 9.5938e-01 5578 1 1 1 1 120 ARG CA 54.2 . 56.95 2.41 2.5384e-01 5578 1 1 1 1 120 ARG CB 35.2 . 30.66 1.77 1.0318e-02 5578 1 1 1 1 120 ARG CG 26.7 . 27.31 1.65 7.1161e-01 5578 1 1 1 1 120 ARG CD 42.9 . 43.1 1.1 8.5573e-01 5578 1 1 1 1 120 ARG H 9.10 . 8.24 0.6 1.5176e-01 5578 1 1 1 1 120 ARG HA 5.99 M 4.27 0.44 9.2644e-05 5578 1 1 1 1 120 ARG HB2 1.85 . 1.79 0.28 8.3032e-01 5578 1 1 1 1 120 ARG HB3 1.72 . 1.78 0.28 8.3032e-01 5578 1 1 1 1 120 ARG HG2 1.95 . 1.58 0.27 1.7057e-01 5578 1 1 1 1 120 ARG HG3 1.61 . 1.58 0.27 9.1153e-01 5578 1 1 1 1 120 ARG HD2 3.30 . 3.13 0.23 4.5983e-01 5578 1 1 1 1 120 ARG HD3 3.06 . 3.13 0.22 7.5035e-01 5578 1 1 1 1 120 ARG N 123.3 . 120.61 3.9 4.9036e-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 5578 1 1 1 1 5 ASN PHE 0.2 5578 1 1 1 1 5 ASN TYR 0.19 5578 1 1 1 1 5 ASN CYS 0.16 5578 1 1 1 1 5 ASN ASP 0.14 5578 1 1 1 1 5 ASN LEU 0.11 5578 1 1 1 1 5 ASN LYS 0.06 5578 1 1 1 1 5 ASN ASN 0.04 5578 1 1 1 1 5 ASN ILE 0.03 5578 1 1 1 1 49 MET CYS 0.47 5578 1 1 1 1 49 MET MET 0.33 5578 1 1 1 1 49 MET GLU 0.15 5578 1 1 1 1 49 MET GLN 0.02 5578 1 1 1 1 61 ILE ILE 0.64 5578 1 1 1 1 61 ILE CYS 0.35 5578 1 1 1 1 72 GLU CYS 0.33 5578 1 1 1 1 72 GLU GLU 0.29 5578 1 1 1 1 72 GLU MET 0.23 5578 1 1 1 1 72 GLU GLN 0.07 5578 1 1 1 1 72 GLU LYS 0.04 5578 1 1 1 1 72 GLU ILE 0.01 5578 1 1 1 1 84 THR THR 0.52 5578 1 1 1 1 84 THR CYS 0.47 5578 1 1 1 1 95 CYS LEU 0.25 5578 1 1 1 1 95 CYS ARG 0.21 5578 1 1 1 1 95 CYS CYS 0.12 5578 1 1 1 1 95 CYS GLN 0.11 5578 1 1 1 1 95 CYS LYS 0.08 5578 1 1 1 1 95 CYS HIS 0.07 5578 1 1 1 1 95 CYS TRP 0.05 5578 1 1 1 1 95 CYS GLU 0.03 5578 1 1 1 1 95 CYS ILE 0.02 5578 1 1 1 1 97 GLN CYS 0.27 5578 1 1 1 1 97 GLN GLN 0.26 5578 1 1 1 1 97 GLN LYS 0.17 5578 1 1 1 1 97 GLN MET 0.14 5578 1 1 1 1 97 GLN GLU 0.11 5578 1 1 1 1 97 GLN ARG 0.01 5578 1 1 1 1 108 GLN CYS 0.94 5578 1 1 1 1 108 GLN MET 0.04 5578 1 1 1 1 108 GLN GLU 0.01 5578 1 1 1 1 109 TRP CYS 0.15 5578 1 1 1 1 109 TRP LYS 0.13 5578 1 1 1 1 109 TRP MET 0.12 5578 1 1 1 1 109 TRP ARG 0.12 5578 1 1 1 1 109 TRP TRP 0.12 5578 1 1 1 1 109 TRP GLU 0.1 5578 1 1 1 1 109 TRP HIS 0.09 5578 1 1 1 1 109 TRP GLN 0.05 5578 1 1 1 1 109 TRP VAL 0.04 5578 1 1 1 1 109 TRP ILE 0.01 5578 1 1 1 1 116 HIS MET 0.18 5578 1 1 1 1 116 HIS LYS 0.16 5578 1 1 1 1 116 HIS CYS 0.16 5578 1 1 1 1 116 HIS ARG 0.11 5578 1 1 1 1 116 HIS HIS 0.1 5578 1 1 1 1 116 HIS TRP 0.09 5578 1 1 1 1 116 HIS GLN 0.07 5578 1 1 1 1 116 HIS GLU 0.07 5578 1 1 1 1 116 HIS VAL 0.01 5578 1 1 1 1 120 ARG CYS 0.63 5578 1 1 1 1 120 ARG LYS 0.18 5578 1 1 1 1 120 ARG ARG 0.09 5578 1 1 1 1 120 ARG GLY 0.08 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5578 _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 5578 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 5578 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5578 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5578 _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_