data_AVS_bmrb_pdb_report_7264 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7264 _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 7264 1 1 1 1 122 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7264 1 1 1 1 123 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7264 1 1 1 1 127 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7264 1 1 1 1 147 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7264 1 1 1 1 204 SER Anomalous Consistent Consistent Consistent Consistent Anomalous . . 7264 1 1 1 1 281 TRP 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 7264 1 1 1 1 122 TRP C 175.839 . 176.1 1.89 8.9017e-01 7264 1 1 1 1 122 TRP CA 55.558 . 57.71 2.65 4.1675e-01 7264 1 1 1 1 122 TRP CB 34.934 . 30.16 2.19 2.9264e-02 7264 1 1 1 1 122 TRP H 8.924 . 8.35 0.84 4.9440e-01 7264 1 1 1 1 122 TRP HE1 12.14 M 10.13 0.53 1.4917e-04 7264 1 1 1 1 122 TRP N 121.684 . 121.87 4.58 9.6761e-01 7264 1 1 1 1 122 TRP NE1 134.73 . 129.48 2.56 4.0288e-02 7264 1 1 1 1 123 ASP C 176.333 . 176.41 1.77 9.6530e-01 7264 1 1 1 1 123 ASP CA 53.516 . 54.52 2.1 6.3258e-01 7264 1 1 1 1 123 ASP CB 40.356 . 40.7 1.67 8.3680e-01 7264 1 1 1 1 123 ASP CG 182.763 M 178.41 1.84 1.7993e-02 7264 1 1 1 1 123 ASP H 8.77 . 8.33 0.57 4.4016e-01 7264 1 1 1 1 123 ASP N 120.185 . 120.73 4.2 8.9676e-01 7264 1 1 1 1 127 GLU C 174.39 . 176.93 2.11 2.2867e-01 7264 1 1 1 1 127 GLU CA 56.882 . 57.42 2.19 8.0594e-01 7264 1 1 1 1 127 GLU CB 26.566 . 30.07 1.84 5.6865e-02 7264 1 1 1 1 127 GLU CD 176.643 M 181.94 1.85 4.1933e-03 7264 1 1 1 1 127 GLU H 8.799 . 8.34 0.61 4.5178e-01 7264 1 1 1 1 127 GLU N 120.983 . 120.68 3.68 9.3438e-01 7264 1 1 1 1 147 ASN C 180.537 M 175.16 1.76 2.2498e-03 7264 1 1 1 1 147 ASN CA 54.716 . 53.43 1.94 5.0740e-01 7264 1 1 1 1 147 ASN CB 38.12 . 38.66 1.78 7.6161e-01 7264 1 1 1 1 147 ASN H 8.716 . 8.37 0.65 5.9451e-01 7264 1 1 1 1 147 ASN N 115.454 . 119.13 4.42 4.0559e-01 7264 1 1 1 1 204 SER C 174.341 . 174.53 1.73 9.1301e-01 7264 1 1 1 1 204 SER CA 58.446 . 58.57 2.12 9.5336e-01 7264 1 1 1 1 204 SER CB 61.388 . 63.8 1.57 1.2446e-01 7264 1 1 1 1 204 SER H 8.463 . 8.29 0.62 7.8022e-01 7264 1 1 1 1 204 SER N 101.914 M 116.3 3.95 2.7050e-04 7264 1 1 1 1 281 TRP C 176.59 . 176.1 1.89 7.9544e-01 7264 1 1 1 1 281 TRP CA 58.397 . 57.71 2.65 7.9545e-01 7264 1 1 1 1 281 TRP CB 28.114 . 30.16 2.19 3.5018e-01 7264 1 1 1 1 281 TRP H 8.777 . 8.35 0.84 6.1122e-01 7264 1 1 1 1 281 TRP HE1 11.93 M 10.13 0.53 6.8322e-04 7264 1 1 1 1 281 TRP N 129.043 . 121.87 4.58 1.1731e-01 7264 1 1 1 1 281 TRP NE1 135.03 . 129.48 2.56 3.0161e-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 7264 1 1 1 1 122 TRP CYS 0.25 7264 1 1 1 1 122 TRP MET 0.18 7264 1 1 1 1 122 TRP GLU 0.15 7264 1 1 1 1 122 TRP GLN 0.14 7264 1 1 1 1 122 TRP LYS 0.13 7264 1 1 1 1 122 TRP TYR 0.03 7264 1 1 1 1 122 TRP TRP 0.01 7264 1 1 1 1 122 TRP HIS 0.01 7264 1 1 1 1 122 TRP ASN 0.01 7264 1 1 1 1 122 TRP ARG 0.01 7264 1 1 1 1 122 TRP VAL 0.01 7264 1 1 1 1 123 ASP CYS 0.72 7264 1 1 1 1 123 ASP ASP 0.25 7264 1 1 1 1 123 ASP GLU 0.01 7264 1 1 1 1 127 GLU CYS 0.91 7264 1 1 1 1 127 GLU GLN 0.06 7264 1 1 1 1 127 GLU GLU 0.01 7264 1 1 1 1 147 ASN ASN 0.28 7264 1 1 1 1 147 ASN CYS 0.22 7264 1 1 1 1 147 ASN TYR 0.14 7264 1 1 1 1 147 ASN ASP 0.11 7264 1 1 1 1 147 ASN PHE 0.1 7264 1 1 1 1 147 ASN GLU 0.06 7264 1 1 1 1 147 ASN LEU 0.02 7264 1 1 1 1 147 ASN MET 0.01 7264 1 1 1 1 147 ASN ILE 0.01 7264 1 1 1 1 204 SER SER 0.99 7264 1 1 1 1 281 TRP ARG 0.14 7264 1 1 1 1 281 TRP LYS 0.13 7264 1 1 1 1 281 TRP CYS 0.12 7264 1 1 1 1 281 TRP GLN 0.12 7264 1 1 1 1 281 TRP TRP 0.11 7264 1 1 1 1 281 TRP GLU 0.09 7264 1 1 1 1 281 TRP ILE 0.09 7264 1 1 1 1 281 TRP HIS 0.09 7264 1 1 1 1 281 TRP LEU 0.04 7264 1 1 1 1 281 TRP MET 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7264 _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 7264 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 7264 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7264 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7264 _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_