data_AVS_bmrb_pdb_report_6759 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6759 _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 6759 1 1 1 1 72 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6759 1 1 1 1 102 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 6759 1 1 1 1 133 LEU Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 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 6759 1 1 1 1 72 TRP C 174.3630 . 176.1 1.89 3.5807e-01 6759 1 1 1 1 72 TRP CA 57.8620 . 57.71 2.65 9.5426e-01 6759 1 1 1 1 72 TRP CB 30.7310 . 30.16 2.19 7.9430e-01 6759 1 1 1 1 72 TRP CD1 128.2700 . 126.16 1.76 2.3058e-01 6759 1 1 1 1 72 TRP CE3 131.0430 M 120.38 1.5 1.1717e-12 6759 1 1 1 1 72 TRP CZ2 113.1300 . 114.19 1.09 3.3081e-01 6759 1 1 1 1 72 TRP CZ3 129.8500 M 121.57 1.76 2.5443e-06 6759 1 1 1 1 72 TRP CH2 127.2040 . 123.75 1.34 9.9486e-03 6759 1 1 1 1 72 TRP H 7.9120 . 8.35 0.84 6.0207e-01 6759 1 1 1 1 72 TRP HA 4.6220 . 4.74 0.55 8.3012e-01 6759 1 1 1 1 72 TRP HB2 3.2780 . 3.22 0.36 8.7201e-01 6759 1 1 1 1 72 TRP HB3 3.0400 . 3.18 0.36 6.9736e-01 6759 1 1 1 1 72 TRP HD1 7.3440 . 7.16 0.34 5.8839e-01 6759 1 1 1 1 72 TRP HE1 9.2970 . 10.13 0.53 1.1602e-01 6759 1 1 1 1 72 TRP HE3 6.7070 . 7.17 1.03 6.5306e-01 6759 1 1 1 1 72 TRP HZ2 6.9790 . 7.14 0.89 8.5645e-01 6759 1 1 1 1 72 TRP HZ3 6.2160 . 6.68 1.02 6.4918e-01 6759 1 1 1 1 72 TRP HH2 6.4840 . 6.82 0.94 7.2076e-01 6759 1 1 1 1 72 TRP N 123.6640 . 121.87 4.58 6.9528e-01 6759 1 1 1 1 72 TRP NE1 127.4500 . 129.48 2.56 4.2780e-01 6759 1 1 1 1 102 ARG C 176.0800 . 176.49 2.16 8.4945e-01 6759 1 1 1 1 102 ARG CA 53.4370 . 56.95 2.41 1.4493e-01 6759 1 1 1 1 102 ARG CB 36.3610 . 30.66 1.77 1.2779e-03 6759 1 1 1 1 102 ARG CG 27.9200 . 27.31 1.65 7.1161e-01 6759 1 1 1 1 102 ARG CD 43.3600 . 43.1 1.1 8.1315e-01 6759 1 1 1 1 102 ARG H 9.0990 . 8.24 0.6 1.5224e-01 6759 1 1 1 1 102 ARG HA 6.0650 M 4.27 0.44 4.5124e-05 6759 1 1 1 1 102 ARG HB2 1.3800 . 1.79 0.28 1.4312e-01 6759 1 1 1 1 102 ARG HG2 1.5800 . 1.58 0.27 1.0000e+00 6759 1 1 1 1 102 ARG HG3 1.4680 . 1.58 0.27 6.7828e-01 6759 1 1 1 1 102 ARG HD2 2.8170 . 3.13 0.23 1.7355e-01 6759 1 1 1 1 102 ARG HD3 2.6920 . 3.13 0.22 4.6491e-02 6759 1 1 1 1 102 ARG N 118.0890 . 120.61 3.9 5.1801e-01 6759 1 1 1 1 133 LEU C 173.7860 . 176.97 2.09 1.2765e-01 6759 1 1 1 1 133 LEU CA 53.7080 . 55.65 2.21 3.7955e-01 6759 1 1 1 1 133 LEU CB 43.4650 . 42.37 1.86 5.5606e-01 6759 1 1 1 1 133 LEU CG 27.2610 . 26.77 1.25 6.9447e-01 6759 1 1 1 1 133 LEU CD1 24.9750 . 24.73 1.71 8.8607e-01 6759 1 1 1 1 133 LEU CD2 23.7350 . 24.1 1.78 8.3753e-01 6759 1 1 1 1 133 LEU H 8.5780 . 8.22 0.65 5.8179e-01 6759 1 1 1 1 133 LEU HA 5.0460 . 4.32 0.47 1.2242e-01 6759 1 1 1 1 133 LEU HB2 1.2140 . 1.63 0.34 2.2113e-01 6759 1 1 1 1 133 LEU HB3 0.9490 . 1.57 0.36 8.4528e-02 6759 1 1 1 1 133 LEU HG 0.9070 . 1.54 0.33 5.5088e-02 6759 1 1 1 1 133 LEU HD1 -0.0600 . 0.77 0.27 2.1116e-03 6759 1 1 1 1 133 LEU HD2 -0.2610 S 0.76 0.28 2.6591e-04 6759 1 1 1 1 133 LEU N 108.8160 M 121.98 4.07 1.2190e-03 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 6759 1 1 1 1 72 TRP HIS 0.99 6759 1 1 1 1 102 ARG GLY 0.67 6759 1 1 1 1 102 ARG LYS 0.27 6759 1 1 1 1 102 ARG ARG 0.05 6759 1 1 1 1 133 LEU LEU 0.73 6759 1 1 1 1 133 LEU GLY 0.15 6759 1 1 1 1 133 LEU ARG 0.08 6759 1 1 1 1 133 LEU ALA 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6759 _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 6759 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 6759 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6759 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6759 _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_