data_AVS_bmrb_pdb_report_5867 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5867 _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 5867 1 1 1 1 38 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5867 1 1 1 1 50 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 5867 1 1 1 1 54 PHE 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 5867 1 1 1 1 38 LYS C 172.581 . 176.46 2.05 5.8465e-02 5867 1 1 1 1 38 LYS CA 52.314 . 56.84 2.25 4.4267e-02 5867 1 1 1 1 38 LYS CB 30.957 . 32.83 1.88 3.1912e-01 5867 1 1 1 1 38 LYS CG 21.180 . 24.91 1.31 4.4088e-03 5867 1 1 1 1 38 LYS CD 27.526 . 28.78 1.39 3.6697e-01 5867 1 1 1 1 38 LYS CE 39.124 . 41.78 0.98 6.7242e-03 5867 1 1 1 1 38 LYS H 8.235 . 8.22 0.64 9.8130e-01 5867 1 1 1 1 38 LYS HA 3.499 . 4.28 0.45 8.2643e-02 5867 1 1 1 1 38 LYS HB2 0.901 S 1.79 0.25 3.7654e-04 5867 1 1 1 1 38 LYS HB3 0.887 S 1.78 0.26 5.9340e-04 5867 1 1 1 1 38 LYS HG2 0.281 S 1.38 0.27 4.6938e-05 5867 1 1 1 1 38 LYS HG3 -0.874 M 1.37 0.29 1.0105e-14 5867 1 1 1 1 38 LYS HD2 0.901 . 1.61 0.25 4.5682e-03 5867 1 1 1 1 38 LYS HE2 1.696 S 2.93 0.2 6.8290e-10 5867 1 1 1 1 38 LYS HE3 2.249 S 2.93 0.2 6.6164e-04 5867 1 1 1 1 38 LYS N 123.648 . 121.16 4.11 5.4494e-01 5867 1 1 1 1 50 ARG C 172.800 . 176.49 2.16 8.7575e-02 5867 1 1 1 1 50 ARG CA 53.413 . 56.95 2.41 1.4220e-01 5867 1 1 1 1 50 ARG CB 29.720 . 30.66 1.77 5.9537e-01 5867 1 1 1 1 50 ARG CG 24.356 . 27.31 1.65 7.3405e-02 5867 1 1 1 1 50 ARG CD 41.902 . 43.1 1.1 2.7611e-01 5867 1 1 1 1 50 ARG H 8.089 . 8.24 0.6 8.0130e-01 5867 1 1 1 1 50 ARG HA 4.590 . 4.27 0.44 4.6706e-01 5867 1 1 1 1 50 ARG HB2 1.983 . 1.79 0.28 4.9064e-01 5867 1 1 1 1 50 ARG HB3 1.863 . 1.78 0.28 7.6690e-01 5867 1 1 1 1 50 ARG HG2 1.729 . 1.58 0.27 5.8105e-01 5867 1 1 1 1 50 ARG HD2 3.323 . 3.13 0.23 4.0140e-01 5867 1 1 1 1 50 ARG HE 7.244 . 7.32 0.52 8.8380e-01 5867 1 1 1 1 50 ARG HH11 7.014 . 6.74 0.31 3.7677e-01 5867 1 1 1 1 50 ARG HH21 7.014 . 6.72 0.32 3.5823e-01 5867 1 1 1 1 50 ARG N 121.315 . 120.61 3.9 8.5655e-01 5867 1 1 1 1 50 ARG NE 129.223 M 89.8 12.83 2.1212e-03 5867 1 1 1 1 54 PHE C 168.309 M 175.49 2.13 7.4798e-04 5867 1 1 1 1 54 PHE CA 53.610 . 58.25 2.73 8.9200e-02 5867 1 1 1 1 54 PHE CB 36.295 . 39.95 2.04 7.3187e-02 5867 1 1 1 1 54 PHE CD1 131.689 . 131.38 1.38 8.2282e-01 5867 1 1 1 1 54 PHE CD2 131.689 . 131.33 1.48 8.0834e-01 5867 1 1 1 1 54 PHE CE1 127.553 . 130.48 1.29 2.3269e-02 5867 1 1 1 1 54 PHE CE2 127.553 . 130.6 0.97 1.6824e-03 5867 1 1 1 1 54 PHE CZ 125.974 . 129.11 1.68 6.1948e-02 5867 1 1 1 1 54 PHE H 8.677 . 8.42 0.74 7.2837e-01 5867 1 1 1 1 54 PHE HA 4.857 . 4.62 0.58 6.8282e-01 5867 1 1 1 1 54 PHE HB2 3.493 . 2.99 0.37 1.7400e-01 5867 1 1 1 1 54 PHE HB3 2.508 . 2.97 0.38 2.2406e-01 5867 1 1 1 1 54 PHE HD1 7.017 . 6.91 0.82 8.9618e-01 5867 1 1 1 1 54 PHE HE1 6.773 . 6.95 0.82 8.2910e-01 5867 1 1 1 1 54 PHE HZ 6.984 . 6.92 0.8 9.3624e-01 5867 1 1 1 1 54 PHE N 116.180 . 120.69 4.18 2.8061e-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 5867 1 1 1 1 38 LYS ALA 0.99 5867 1 1 1 1 50 ARG LYS 0.63 5867 1 1 1 1 50 ARG LEU 0.17 5867 1 1 1 1 50 ARG ARG 0.16 5867 1 1 1 1 50 ARG GLY 0.01 5867 1 1 1 1 50 ARG ALA 0.01 5867 1 1 1 1 54 PHE PHE 0.66 5867 1 1 1 1 54 PHE TYR 0.33 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5867 _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 5867 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 5867 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5867 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5867 _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_