data_AVS_bmrb_pdb_report_5579 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5579 _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 5579 1 1 1 1 5 ASN Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 5579 1 1 1 1 49 MET Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5579 1 1 1 1 72 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5579 1 1 1 1 84 THR Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 5579 1 1 1 1 95 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5579 1 1 1 1 97 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5579 1 1 1 1 108 GLN Anomalous Consistent Suspicious Anomalous Suspicious Suspicious "HE21 > HA" 0.9988 5579 1 1 1 1 108 GLN . . . . . . "HE22 > HA" 0.9976 5579 1 1 1 1 109 TRP Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5579 1 1 1 1 116 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5579 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 5579 1 1 1 1 5 ASN C 176.9 . 175.16 1.76 3.2284e-01 5579 1 1 1 1 5 ASN CA 55.9 . 53.43 1.94 2.0295e-01 5579 1 1 1 1 5 ASN CB 39.9 . 38.66 1.78 4.8604e-01 5579 1 1 1 1 5 ASN H 8.51 . 8.37 0.65 8.2947e-01 5579 1 1 1 1 5 ASN HA 4.37 . 4.7 0.39 3.9747e-01 5579 1 1 1 1 5 ASN HB2 3.15 . 2.8 0.34 3.0329e-01 5579 1 1 1 1 5 ASN HB3 2.50 . 2.78 0.34 4.1021e-01 5579 1 1 1 1 5 ASN HD21 9.60 M 7.27 0.52 7.4374e-06 5579 1 1 1 1 5 ASN HD22 7.85 . 7.2 0.52 2.1130e-01 5579 1 1 1 1 5 ASN N 119.8 . 119.13 4.42 8.7952e-01 5579 1 1 1 1 5 ASN ND2 125.2 M 112.83 2.6 1.9582e-06 5579 1 1 1 1 49 MET C 171.7 . 176.3 2.13 3.0802e-02 5579 1 1 1 1 49 MET CA 54.0 . 56.16 2.34 3.5597e-01 5579 1 1 1 1 49 MET CB 35.7 . 32.9 2.23 2.0926e-01 5579 1 1 1 1 49 MET CG 32.7 . 32.07 1.45 6.6394e-01 5579 1 1 1 1 49 MET H 8.59 . 8.26 0.6 5.8232e-01 5579 1 1 1 1 49 MET HA 4.78 . 4.39 0.46 3.9654e-01 5579 1 1 1 1 49 MET HB2 1.05 . 2.03 0.38 9.9102e-03 5579 1 1 1 1 49 MET HB3 0.97 . 2.01 0.36 3.8661e-03 5579 1 1 1 1 49 MET HG2 2.06 . 2.44 0.36 2.9117e-01 5579 1 1 1 1 49 MET HG3 1.99 . 2.41 0.4 2.9372e-01 5579 1 1 1 1 49 MET N 132.3 M 120.1 3.88 1.6647e-03 5579 1 1 1 1 72 GLU C 174.3 . 176.93 2.11 2.1260e-01 5579 1 1 1 1 72 GLU CA 55.6 . 57.42 2.19 4.0595e-01 5579 1 1 1 1 72 GLU CB 31.4 . 30.07 1.84 4.6979e-01 5579 1 1 1 1 72 GLU CG 36.0 . 36.01 1.51 9.9472e-01 5579 1 1 1 1 72 GLU H 9.53 . 8.34 0.61 5.1079e-02 5579 1 1 1 1 72 GLU HA 4.59 . 4.26 0.43 4.4282e-01 5579 1 1 1 1 72 GLU HB2 1.96 . 2.04 0.22 7.1613e-01 5579 1 1 1 1 72 GLU HB3 1.35 . 2.04 0.23 2.6998e-03 5579 1 1 1 1 72 GLU HG2 2.36 . 2.31 0.21 8.1181e-01 5579 1 1 1 1 72 GLU HG3 2.27 . 2.31 0.21 8.4894e-01 5579 1 1 1 1 72 GLU N 137.4 M 120.68 3.68 5.5334e-06 5579 1 1 1 1 84 THR C 172.3 . 174.6 1.8 2.0133e-01 5579 1 1 1 1 84 THR CA 61.9 . 62.15 2.72 9.2677e-01 5579 1 1 1 1 84 THR CB 70.5 . 69.64 1.7 6.1294e-01 5579 1 1 1 1 84 THR CG2 24.5 . 21.44 1.39 2.7705e-02 5579 1 1 1 1 84 THR H 9.25 . 8.27 0.62 1.1396e-01 5579 1 1 1 1 84 THR HA 5.17 . 4.48 0.5 1.6759e-01 5579 1 1 1 1 84 THR HB 2.49 S 4.17 0.37 5.6110e-06 5579 1 1 1 1 84 THR HG2 0.53 . 1.16 0.28 2.4449e-02 5579 1 1 1 1 84 THR N 134.0 M 115.7 5.05 2.9035e-04 5579 1 1 1 1 95 CYS C 174.6 . 174.78 1.99 9.2793e-01 5579 1 1 1 1 95 CYS CA 55.6 . 57.43 3.41 5.9150e-01 5579 1 1 1 1 95 CYS CB 26.5 . 34.15 6.77 2.5848e-01 5579 1 1 1 1 95 CYS H 8.95 . 8.42 0.66 4.2196e-01 5579 1 1 1 1 95 CYS HA 4.64 . 4.73 0.57 8.7454e-01 5579 1 1 1 1 95 CYS HB2 0.26 M 2.95 0.43 3.9545e-10 5579 1 1 1 1 95 CYS HB3 -0.02 S 2.98 0.45 2.6168e-11 5579 1 1 1 1 95 CYS N 126.9 . 119.95 4.79 1.4680e-01 5579 1 1 1 1 97 GLN C 175.6 . 176.39 1.96 6.8690e-01 5579 1 1 1 1 97 GLN CA 53.5 . 56.62 2.19 1.5426e-01 5579 1 1 1 1 97 GLN CB 29.8 . 29.1 1.97 7.2234e-01 5579 1 1 1 1 97 GLN CG 34.3 . 33.72 1.1 5.9800e-01 5579 1 1 1 1 97 GLN H 8.12 . 8.22 0.62 8.7186e-01 5579 1 1 1 1 97 GLN HA 4.57 . 4.28 0.44 5.0984e-01 5579 1 1 1 1 97 GLN HB2 1.73 . 2.05 0.28 2.5310e-01 5579 1 1 1 1 97 GLN HB3 1.73 . 2.04 0.29 2.8509e-01 5579 1 1 1 1 97 GLN HG2 2.42 . 2.32 0.29 7.3022e-01 5579 1 1 1 1 97 GLN HG3 2.42 . 2.32 0.29 7.3022e-01 5579 1 1 1 1 97 GLN HE21 9.18 M 7.17 0.46 1.2449e-05 5579 1 1 1 1 97 GLN HE22 6.01 . 7.07 0.49 3.0521e-02 5579 1 1 1 1 97 GLN N 130.2 . 119.92 4.01 1.0360e-02 5579 1 1 1 1 97 GLN NE2 118.3 . 111.81 2.2 3.1777e-03 5579 1 1 1 1 108 GLN C 174.1 . 176.39 1.96 2.4266e-01 5579 1 1 1 1 108 GLN CA 54.2 . 56.62 2.19 2.6915e-01 5579 1 1 1 1 108 GLN CB 35.8 S 29.1 1.97 6.7136e-04 5579 1 1 1 1 108 GLN CG 36.1 . 33.72 1.1 3.0492e-02 5579 1 1 1 1 108 GLN H 9.98 . 8.22 0.62 4.5296e-03 5579 1 1 1 1 108 GLN HA 6.11 S 4.28 0.44 3.1952e-05 5579 1 1 1 1 108 GLN HB2 1.94 . 2.05 0.28 6.9442e-01 5579 1 1 1 1 108 GLN HB3 1.94 . 2.04 0.29 7.3022e-01 5579 1 1 1 1 108 GLN HG2 2.00 . 2.32 0.29 2.6983e-01 5579 1 1 1 1 108 GLN HG3 2.00 . 2.32 0.29 2.6983e-01 5579 1 1 1 1 108 GLN HE21 3.83 M 7.17 0.46 3.8461e-13 5579 1 1 1 1 108 GLN HE22 3.60 M 7.07 0.49 1.4247e-12 5579 1 1 1 1 108 GLN N 131.2 . 119.92 4.01 4.9087e-03 5579 1 1 1 1 108 GLN NE2 101.4 S 111.81 2.2 2.2252e-06 5579 1 1 1 1 109 TRP C 171.9 . 176.1 1.89 2.6268e-02 5579 1 1 1 1 109 TRP CA 57.7 . 57.71 2.65 9.9699e-01 5579 1 1 1 1 109 TRP CB 31.9 . 30.16 2.19 4.2689e-01 5579 1 1 1 1 109 TRP H 9.56 . 8.35 0.84 1.4973e-01 5579 1 1 1 1 109 TRP HA 5.45 . 4.74 0.55 1.9673e-01 5579 1 1 1 1 109 TRP HB2 3.75 . 3.22 0.36 1.4096e-01 5579 1 1 1 1 109 TRP HB3 3.58 . 3.18 0.36 2.6652e-01 5579 1 1 1 1 109 TRP HD1 7.20 . 7.16 0.34 9.0635e-01 5579 1 1 1 1 109 TRP HE1 11.23 . 10.13 0.53 3.7943e-02 5579 1 1 1 1 109 TRP N 129.4 . 121.87 4.58 1.0015e-01 5579 1 1 1 1 109 TRP NE1 137.6 M 129.48 2.56 1.5146e-03 5579 1 1 1 1 116 HIS C 172.8 . 175.19 2.14 2.6407e-01 5579 1 1 1 1 116 HIS CA 55.9 . 56.37 2.4 8.4474e-01 5579 1 1 1 1 116 HIS CB 32.3 . 29.95 2.15 2.7438e-01 5579 1 1 1 1 116 HIS H 9.22 . 8.25 0.74 1.8992e-01 5579 1 1 1 1 116 HIS HA 4.19 . 4.62 0.51 3.9915e-01 5579 1 1 1 1 116 HIS HB2 0.80 S 3.12 0.43 6.8391e-08 5579 1 1 1 1 116 HIS HB3 0.55 M 3.11 0.45 1.2787e-08 5579 1 1 1 1 116 HIS HD2 6.60 . 7.08 0.5 3.3706e-01 5579 1 1 1 1 116 HIS N 132.0 . 119.44 4.52 5.4567e-03 5579 1 1 1 1 120 ARG C 176.4 . 176.49 2.16 9.6676e-01 5579 1 1 1 1 120 ARG CA 53.9 . 56.95 2.41 2.0567e-01 5579 1 1 1 1 120 ARG CB 35.1 . 30.66 1.77 1.2125e-02 5579 1 1 1 1 120 ARG CG 26.9 . 27.31 1.65 8.0376e-01 5579 1 1 1 1 120 ARG CD 42.5 . 43.1 1.1 5.8544e-01 5579 1 1 1 1 120 ARG H 8.97 . 8.24 0.6 2.2373e-01 5579 1 1 1 1 120 ARG HA 6.00 M 4.27 0.44 8.4306e-05 5579 1 1 1 1 120 ARG HB2 1.81 . 1.79 0.28 9.4306e-01 5579 1 1 1 1 120 ARG HB3 1.69 . 1.78 0.28 7.4789e-01 5579 1 1 1 1 120 ARG HG2 1.57 . 1.58 0.27 9.7046e-01 5579 1 1 1 1 120 ARG HG3 1.57 . 1.58 0.27 9.7046e-01 5579 1 1 1 1 120 ARG HD2 3.23 . 3.13 0.23 6.6372e-01 5579 1 1 1 1 120 ARG HD3 3.03 . 3.13 0.22 6.4944e-01 5579 1 1 1 1 120 ARG HE 7.55 . 7.32 0.52 6.5827e-01 5579 1 1 1 1 120 ARG N 122.9 . 120.61 3.9 5.5708e-01 5579 1 1 1 1 120 ARG NE 119.8 . 89.8 12.83 1.9373e-02 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 5579 1 1 1 1 5 ASN ASP 0.19 5579 1 1 1 1 5 ASN PHE 0.18 5579 1 1 1 1 5 ASN TYR 0.18 5579 1 1 1 1 5 ASN CYS 0.16 5579 1 1 1 1 5 ASN LEU 0.1 5579 1 1 1 1 5 ASN ASN 0.09 5579 1 1 1 1 5 ASN LYS 0.03 5579 1 1 1 1 5 ASN ILE 0.02 5579 1 1 1 1 49 MET CYS 0.44 5579 1 1 1 1 49 MET MET 0.34 5579 1 1 1 1 49 MET GLU 0.16 5579 1 1 1 1 49 MET GLN 0.03 5579 1 1 1 1 72 GLU CYS 0.35 5579 1 1 1 1 72 GLU GLU 0.31 5579 1 1 1 1 72 GLU MET 0.22 5579 1 1 1 1 72 GLU GLN 0.05 5579 1 1 1 1 72 GLU LYS 0.03 5579 1 1 1 1 72 GLU ILE 0.01 5579 1 1 1 1 84 THR THR 0.51 5579 1 1 1 1 84 THR CYS 0.48 5579 1 1 1 1 95 CYS LEU 0.26 5579 1 1 1 1 95 CYS ARG 0.2 5579 1 1 1 1 95 CYS CYS 0.12 5579 1 1 1 1 95 CYS LYS 0.11 5579 1 1 1 1 95 CYS GLN 0.1 5579 1 1 1 1 95 CYS HIS 0.07 5579 1 1 1 1 95 CYS TRP 0.04 5579 1 1 1 1 95 CYS GLU 0.02 5579 1 1 1 1 95 CYS ILE 0.02 5579 1 1 1 1 97 GLN CYS 0.27 5579 1 1 1 1 97 GLN GLN 0.26 5579 1 1 1 1 97 GLN LYS 0.18 5579 1 1 1 1 97 GLN MET 0.13 5579 1 1 1 1 97 GLN GLU 0.11 5579 1 1 1 1 97 GLN ARG 0.01 5579 1 1 1 1 108 GLN CYS 0.94 5579 1 1 1 1 108 GLN MET 0.03 5579 1 1 1 1 108 GLN GLU 0.01 5579 1 1 1 1 109 TRP CYS 0.16 5579 1 1 1 1 109 TRP LYS 0.13 5579 1 1 1 1 109 TRP MET 0.13 5579 1 1 1 1 109 TRP ARG 0.12 5579 1 1 1 1 109 TRP TRP 0.12 5579 1 1 1 1 109 TRP GLU 0.1 5579 1 1 1 1 109 TRP HIS 0.09 5579 1 1 1 1 109 TRP GLN 0.05 5579 1 1 1 1 109 TRP VAL 0.04 5579 1 1 1 1 109 TRP ILE 0.01 5579 1 1 1 1 116 HIS MET 0.18 5579 1 1 1 1 116 HIS LYS 0.16 5579 1 1 1 1 116 HIS CYS 0.16 5579 1 1 1 1 116 HIS ARG 0.11 5579 1 1 1 1 116 HIS HIS 0.1 5579 1 1 1 1 116 HIS TRP 0.09 5579 1 1 1 1 116 HIS GLN 0.07 5579 1 1 1 1 116 HIS GLU 0.07 5579 1 1 1 1 116 HIS VAL 0.01 5579 1 1 1 1 120 ARG CYS 0.61 5579 1 1 1 1 120 ARG LYS 0.25 5579 1 1 1 1 120 ARG ARG 0.08 5579 1 1 1 1 120 ARG GLY 0.04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5579 _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 5579 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 5579 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5579 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5579 _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_