data_AVS_bmrb_pdb_report_6873 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6873 _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 6873 1 1 1 1 250 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6873 1 1 1 1 257 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE3 > HB2" 0.9970 6873 1 1 1 1 284 TYR Anomalous Consistent Consistent Consistent Anomalous 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 6873 1 1 1 1 250 GLU CA 57.960 . 57.42 2.19 8.0524e-01 6873 1 1 1 1 250 GLU CB 28.800 . 30.07 1.84 4.9006e-01 6873 1 1 1 1 250 GLU CG 35.400 . 36.01 1.51 6.8623e-01 6873 1 1 1 1 250 GLU H 7.981 . 8.34 0.61 5.5618e-01 6873 1 1 1 1 250 GLU HA 3.250 . 4.26 0.43 1.8832e-02 6873 1 1 1 1 250 GLU HB2 0.885 S 2.04 0.22 1.5210e-07 6873 1 1 1 1 250 GLU HB3 0.638 S 2.04 0.23 1.0899e-09 6873 1 1 1 1 250 GLU HG2 1.097 S 2.31 0.21 7.6411e-09 6873 1 1 1 1 250 GLU HG3 0.420 M 2.31 0.21 2.2572e-19 6873 1 1 1 1 250 GLU N 113.500 . 120.68 3.68 5.1047e-02 6873 1 1 1 1 257 LYS CA 57.523 . 56.84 2.25 7.6147e-01 6873 1 1 1 1 257 LYS CB 36.650 . 32.83 1.88 4.2162e-02 6873 1 1 1 1 257 LYS CG 25.760 . 24.91 1.31 5.1643e-01 6873 1 1 1 1 257 LYS CD 29.300 . 28.78 1.39 7.0833e-01 6873 1 1 1 1 257 LYS CE 40.200 . 41.78 0.98 1.0691e-01 6873 1 1 1 1 257 LYS H 7.541 . 8.22 0.64 2.8872e-01 6873 1 1 1 1 257 LYS HA 4.249 . 4.28 0.45 9.4508e-01 6873 1 1 1 1 257 LYS HB2 1.269 . 1.79 0.25 3.7160e-02 6873 1 1 1 1 257 LYS HB3 1.016 . 1.78 0.26 3.2985e-03 6873 1 1 1 1 257 LYS HG2 0.119 S 1.38 0.27 3.0066e-06 6873 1 1 1 1 257 LYS HG3 0.956 . 1.37 0.29 1.5341e-01 6873 1 1 1 1 257 LYS HD2 -0.434 M 1.61 0.25 2.9342e-16 6873 1 1 1 1 257 LYS HD3 0.672 S 1.61 0.25 1.7543e-04 6873 1 1 1 1 257 LYS HE2 1.485 S 2.93 0.2 5.0110e-13 6873 1 1 1 1 257 LYS HE3 1.058 M 2.93 0.2 7.9737e-21 6873 1 1 1 1 257 LYS N 121.824 . 121.16 4.11 8.7165e-01 6873 1 1 1 1 284 TYR CA 57.745 . 58.02 2.64 9.1704e-01 6873 1 1 1 1 284 TYR CB 46.121 M 39.16 2.23 1.7992e-03 6873 1 1 1 1 284 TYR CD1 132.465 . 132.54 1.35 9.5570e-01 6873 1 1 1 1 284 TYR CE1 117.519 . 117.81 2.09 8.8927e-01 6873 1 1 1 1 284 TYR H 7.989 . 8.37 0.75 6.1145e-01 6873 1 1 1 1 284 TYR HA 5.054 . 4.63 0.56 4.4896e-01 6873 1 1 1 1 284 TYR HB2 2.551 . 2.91 0.37 3.3191e-01 6873 1 1 1 1 284 TYR HB3 2.697 . 2.91 0.37 5.6483e-01 6873 1 1 1 1 284 TYR HD1 6.494 . 6.87 0.65 5.6295e-01 6873 1 1 1 1 284 TYR HE1 6.390 . 6.64 0.58 6.6644e-01 6873 1 1 1 1 284 TYR N 126.674 . 120.79 4.69 2.0963e-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 6873 1 1 1 1 250 GLU CYS 0.3 6873 1 1 1 1 250 GLU GLU 0.27 6873 1 1 1 1 250 GLU LYS 0.17 6873 1 1 1 1 250 GLU GLN 0.13 6873 1 1 1 1 250 GLU ILE 0.07 6873 1 1 1 1 250 GLU MET 0.02 6873 1 1 1 1 250 GLU ARG 0.01 6873 1 1 1 1 257 LYS CYS 0.76 6873 1 1 1 1 257 LYS LYS 0.15 6873 1 1 1 1 257 LYS ARG 0.06 6873 1 1 1 1 284 TYR GLY 0.69 6873 1 1 1 1 284 TYR CYS 0.25 6873 1 1 1 1 284 TYR TYR 0.05 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6873 _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 6873 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 6873 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6873 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6873 _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_