data_AVS_bmrb_pdb_report_17404 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17404 _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 46 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17404 1 1 1 1 53 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17404 1 1 1 1 83 VAL Anomalous Consistent Suspicious Consistent Anomalous Consistent "C > CA" 1.0000 17404 1 1 1 1 83 VAL . . . . . . "C > CB" 1.0000 17404 1 1 1 1 88 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17404 1 1 1 1 183 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17404 1 1 1 1 184 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17404 1 1 1 1 188 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17404 1 1 1 1 191 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17404 1 1 1 1 196 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17404 1 1 1 1 206 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 17404 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 46 TRP C 184.30 A 176.12 2.01 4.7083e-05 17404 1 1 1 1 46 TRP CA 57.74 . 57.66 2.58 9.7526e-01 17404 1 1 1 1 46 TRP CB 28.33 . 30.01 2.01 4.0326e-01 17404 1 1 1 1 46 TRP H 8.43 . 8.29 0.79 8.5934e-01 17404 1 1 1 1 46 TRP HA 4.60 . 4.68 0.53 8.8002e-01 17404 1 1 1 1 46 TRP HB2 3.13 . 3.19 0.35 8.6389e-01 17404 1 1 1 1 46 TRP HB3 3.80 . 3.12 0.36 5.8907e-02 17404 1 1 1 1 46 TRP N 119.81 . 121.68 4.18 6.5461e-01 17404 1 1 1 1 53 GLU C 184.71 A 176.87 1.95 5.8072e-05 17404 1 1 1 1 53 GLU CA 58.57 . 57.32 2.09 5.4978e-01 17404 1 1 1 1 53 GLU CB 29.13 . 30.01 1.72 6.0891e-01 17404 1 1 1 1 53 GLU H 7.86 . 8.33 0.59 4.2568e-01 17404 1 1 1 1 53 GLU HA 3.86 . 4.25 0.41 3.4149e-01 17404 1 1 1 1 53 GLU HB2 2.04 . 2.02 0.21 9.2413e-01 17404 1 1 1 1 53 GLU HB3 2.04 . 1.99 0.23 8.2790e-01 17404 1 1 1 1 53 GLU N 116.97 . 120.67 3.48 2.8768e-01 17404 1 1 1 1 83 VAL C 1 A 175.62 1.9 0.0000e+00 17404 1 1 1 1 83 VAL CA 59.02 . 62.49 2.86 2.2502e-01 17404 1 1 1 1 83 VAL CB 35.17 . 32.73 1.79 1.7284e-01 17404 1 1 1 1 83 VAL H 9.16 . 8.29 0.67 1.9411e-01 17404 1 1 1 1 83 VAL HA 5.19 . 4.19 0.58 8.4683e-02 17404 1 1 1 1 83 VAL HB 1.96 . 1.98 0.32 9.5016e-01 17404 1 1 1 1 83 VAL N 127.61 . 121.14 4.54 1.5413e-01 17404 1 1 1 1 88 MET C 183.25 A 176.18 2.09 7.1757e-04 17404 1 1 1 1 88 MET CA 58.31 . 56.11 2.23 3.2386e-01 17404 1 1 1 1 88 MET CB 31.90 . 32.99 2.24 6.2654e-01 17404 1 1 1 1 88 MET H 8.78 . 8.26 0.6 3.8612e-01 17404 1 1 1 1 88 MET HA 4.13 . 4.41 0.48 5.5967e-01 17404 1 1 1 1 88 MET HB2 2.07 . 2.03 0.34 9.0635e-01 17404 1 1 1 1 88 MET HB3 2.56 . 1.99 0.34 9.3646e-02 17404 1 1 1 1 88 MET N 123.05 . 120.09 3.57 4.0703e-01 17404 1 1 1 1 183 ASP C 184.14 A 176.4 1.75 9.7404e-06 17404 1 1 1 1 183 ASP CA 57.50 . 54.69 2.03 1.6629e-01 17404 1 1 1 1 183 ASP CB 39.12 . 40.88 1.62 2.7729e-01 17404 1 1 1 1 183 ASP H 9.00 . 8.31 0.58 2.3418e-01 17404 1 1 1 1 183 ASP HA 4.29 . 4.59 0.32 3.4850e-01 17404 1 1 1 1 183 ASP HB2 2.55 . 2.72 0.26 5.1321e-01 17404 1 1 1 1 183 ASP HB3 2.77 . 2.66 0.28 6.9442e-01 17404 1 1 1 1 183 ASP N 119.59 . 120.65 3.86 7.8361e-01 17404 1 1 1 1 184 GLU C 183.24 A 176.87 1.95 1.0882e-03 17404 1 1 1 1 184 GLU CA 59.14 . 57.32 2.09 3.8386e-01 17404 1 1 1 1 184 GLU CB 29.34 . 30.01 1.72 6.9688e-01 17404 1 1 1 1 184 GLU H 7.95 . 8.33 0.59 5.1953e-01 17404 1 1 1 1 184 GLU HA 4.14 . 4.25 0.41 7.8847e-01 17404 1 1 1 1 184 GLU HB2 2.24 . 2.02 0.21 2.9481e-01 17404 1 1 1 1 184 GLU HB3 2.48 . 1.99 0.23 3.3136e-02 17404 1 1 1 1 184 GLU N 119.71 . 120.67 3.48 7.8265e-01 17404 1 1 1 1 188 GLU C 183.60 A 176.87 1.95 5.5793e-04 17404 1 1 1 1 188 GLU CA 58.07 . 57.32 2.09 7.1971e-01 17404 1 1 1 1 188 GLU CB 27.64 . 30.01 1.72 1.6823e-01 17404 1 1 1 1 188 GLU H 7.51 . 8.33 0.59 1.6458e-01 17404 1 1 1 1 188 GLU HA 4.07 . 4.25 0.41 6.6064e-01 17404 1 1 1 1 188 GLU N 120.01 . 120.67 3.48 8.4958e-01 17404 1 1 1 1 191 ARG C 184.96 A 176.41 2.03 2.5332e-05 17404 1 1 1 1 191 ARG CA 59.18 . 56.77 2.31 2.9681e-01 17404 1 1 1 1 191 ARG CB 29.35 . 30.7 1.83 4.6069e-01 17404 1 1 1 1 191 ARG H 7.92 . 8.24 0.61 5.9987e-01 17404 1 1 1 1 191 ARG HA 4.10 . 4.3 0.46 6.6372e-01 17404 1 1 1 1 191 ARG HB2 1.79 . 1.79 0.27 1.0000e+00 17404 1 1 1 1 191 ARG HB3 1.97 . 1.76 0.28 4.5325e-01 17404 1 1 1 1 191 ARG N 120.42 . 120.8 3.68 9.1776e-01 17404 1 1 1 1 196 TRP C 182.82 A 176.12 2.01 8.5812e-04 17404 1 1 1 1 196 TRP CA 57.94 . 57.66 2.58 9.1358e-01 17404 1 1 1 1 196 TRP CB 28.44 . 30.01 2.01 4.3475e-01 17404 1 1 1 1 196 TRP H 8.14 . 8.29 0.79 8.4941e-01 17404 1 1 1 1 196 TRP HA 3.96 . 4.68 0.53 1.7431e-01 17404 1 1 1 1 196 TRP HB2 3.57 . 3.19 0.35 2.7761e-01 17404 1 1 1 1 196 TRP HB3 3.57 . 3.12 0.36 2.1130e-01 17404 1 1 1 1 196 TRP N 124.40 . 121.68 4.18 5.1523e-01 17404 1 1 1 1 206 ASN C 182.05 A 175.27 1.79 1.5204e-04 17404 1 1 1 1 206 ASN CA 55.25 . 53.54 1.88 3.6305e-01 17404 1 1 1 1 206 ASN CB 37.25 . 38.69 1.69 3.9417e-01 17404 1 1 1 1 206 ASN H 8.05 . 8.34 0.63 6.4529e-01 17404 1 1 1 1 206 ASN HA 4.20 . 4.67 0.36 1.9170e-01 17404 1 1 1 1 206 ASN HB2 2.68 . 2.81 0.31 6.7496e-01 17404 1 1 1 1 206 ASN HB3 2.68 . 2.75 0.33 8.3201e-01 17404 1 1 1 1 206 ASN N 119.51 . 118.93 4.03 8.8556e-01 17404 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 46 TRP LYS 0.14 17404 1 1 1 1 46 TRP CYS 0.14 17404 1 1 1 1 46 TRP GLN 0.14 17404 1 1 1 1 46 TRP TRP 0.12 17404 1 1 1 1 46 TRP GLU 0.11 17404 1 1 1 1 46 TRP ARG 0.1 17404 1 1 1 1 46 TRP HIS 0.1 17404 1 1 1 1 46 TRP ILE 0.06 17404 1 1 1 1 46 TRP LEU 0.04 17404 1 1 1 1 46 TRP MET 0.01 17404 1 1 1 1 53 GLU TRP 0.15 17404 1 1 1 1 53 GLU CYS 0.15 17404 1 1 1 1 53 GLU LYS 0.13 17404 1 1 1 1 53 GLU GLU 0.13 17404 1 1 1 1 53 GLU GLN 0.11 17404 1 1 1 1 53 GLU HIS 0.1 17404 1 1 1 1 53 GLU ARG 0.09 17404 1 1 1 1 53 GLU ILE 0.06 17404 1 1 1 1 53 GLU MET 0.02 17404 1 1 1 1 83 VAL CYS 0.31 17404 1 1 1 1 83 VAL GLU 0.18 17404 1 1 1 1 83 VAL MET 0.09 17404 1 1 1 1 83 VAL LYS 0.09 17404 1 1 1 1 83 VAL GLN 0.08 17404 1 1 1 1 83 VAL VAL 0.06 17404 1 1 1 1 83 VAL TYR 0.05 17404 1 1 1 1 83 VAL ILE 0.05 17404 1 1 1 1 83 VAL PHE 0.02 17404 1 1 1 1 83 VAL HIS 0.01 17404 1 1 1 1 83 VAL TRP 0.01 17404 1 1 1 1 83 VAL ARG 0.01 17404 1 1 1 1 88 MET CYS 0.19 17404 1 1 1 1 88 MET LYS 0.14 17404 1 1 1 1 88 MET ARG 0.12 17404 1 1 1 1 88 MET TRP 0.12 17404 1 1 1 1 88 MET MET 0.1 17404 1 1 1 1 88 MET HIS 0.1 17404 1 1 1 1 88 MET GLU 0.09 17404 1 1 1 1 88 MET VAL 0.06 17404 1 1 1 1 88 MET GLN 0.04 17404 1 1 1 1 183 ASP TYR 0.29 17404 1 1 1 1 183 ASP PHE 0.27 17404 1 1 1 1 183 ASP CYS 0.16 17404 1 1 1 1 183 ASP ILE 0.09 17404 1 1 1 1 183 ASP ASP 0.06 17404 1 1 1 1 183 ASP LEU 0.04 17404 1 1 1 1 183 ASP ASN 0.03 17404 1 1 1 1 183 ASP GLU 0.01 17404 1 1 1 1 184 GLU CYS 0.17 17404 1 1 1 1 184 GLU TRP 0.16 17404 1 1 1 1 184 GLU GLU 0.12 17404 1 1 1 1 184 GLU LYS 0.11 17404 1 1 1 1 184 GLU GLN 0.09 17404 1 1 1 1 184 GLU HIS 0.09 17404 1 1 1 1 184 GLU ARG 0.09 17404 1 1 1 1 184 GLU ILE 0.08 17404 1 1 1 1 184 GLU MET 0.02 17404 1 1 1 1 184 GLU VAL 0.01 17404 1 1 1 1 188 GLU ARG 0.17 17404 1 1 1 1 188 GLU CYS 0.15 17404 1 1 1 1 188 GLU GLN 0.11 17404 1 1 1 1 188 GLU TRP 0.1 17404 1 1 1 1 188 GLU ILE 0.09 17404 1 1 1 1 188 GLU LYS 0.09 17404 1 1 1 1 188 GLU LEU 0.08 17404 1 1 1 1 188 GLU GLU 0.07 17404 1 1 1 1 188 GLU HIS 0.07 17404 1 1 1 1 191 ARG CYS 0.17 17404 1 1 1 1 191 ARG TRP 0.16 17404 1 1 1 1 191 ARG GLU 0.12 17404 1 1 1 1 191 ARG LYS 0.11 17404 1 1 1 1 191 ARG GLN 0.09 17404 1 1 1 1 191 ARG HIS 0.09 17404 1 1 1 1 191 ARG ARG 0.09 17404 1 1 1 1 191 ARG ILE 0.08 17404 1 1 1 1 191 ARG MET 0.02 17404 1 1 1 1 191 ARG VAL 0.01 17404 1 1 1 1 196 TRP LYS 0.14 17404 1 1 1 1 196 TRP CYS 0.14 17404 1 1 1 1 196 TRP GLN 0.13 17404 1 1 1 1 196 TRP TRP 0.13 17404 1 1 1 1 196 TRP GLU 0.11 17404 1 1 1 1 196 TRP HIS 0.1 17404 1 1 1 1 196 TRP ARG 0.09 17404 1 1 1 1 196 TRP ILE 0.06 17404 1 1 1 1 196 TRP LEU 0.03 17404 1 1 1 1 196 TRP MET 0.01 17404 1 1 1 1 206 ASN CYS 0.21 17404 1 1 1 1 206 ASN ASN 0.2 17404 1 1 1 1 206 ASN GLU 0.17 17404 1 1 1 1 206 ASN TYR 0.14 17404 1 1 1 1 206 ASN PHE 0.1 17404 1 1 1 1 206 ASN MET 0.06 17404 1 1 1 1 206 ASN ASP 0.03 17404 1 1 1 1 206 ASN ILE 0.02 17404 1 1 1 1 206 ASN LYS 0.01 17404 1 1 1 1 206 ASN LEU 0.01 17404 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17404 _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 17404 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17404 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17404 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17404 _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_