data_AVS_bmrb_pdb_report_4743 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4743 _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 4743 1 1 1 1 10 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE2 > HD2" 0.9981 4743 1 1 1 1 10 LYS . . . . . . "HE3 > HD2" 0.9989 4743 1 1 1 1 10 LYS . . . . . . "HE2 > HD3" 0.9989 4743 1 1 1 1 10 LYS . . . . . . "HE3 > HD3" 0.9989 4743 1 1 1 1 15 PHE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4743 1 1 1 1 17 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4743 1 1 1 1 34 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4743 1 1 1 1 41 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4743 1 1 1 1 45 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4743 1 1 1 1 53 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4743 1 1 1 1 66 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 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 4743 1 1 1 1 10 LYS H 7.84 . 8.22 0.64 5.5268e-01 4743 1 1 1 1 10 LYS HA 3.80 . 4.28 0.45 2.8612e-01 4743 1 1 1 1 10 LYS HB2 -0.21 M 1.79 0.25 1.2442e-15 4743 1 1 1 1 10 LYS HB3 -0.21 S 1.78 0.26 1.9506e-14 4743 1 1 1 1 10 LYS HG2 -0.81 M 1.38 0.27 5.0159e-16 4743 1 1 1 1 10 LYS HG3 -1.83 M 1.37 0.29 2.6055e-28 4743 1 1 1 1 10 LYS HD2 2.34 . 1.61 0.25 3.5003e-03 4743 1 1 1 1 10 LYS HD3 1.86 . 1.61 0.25 3.1731e-01 4743 1 1 1 1 10 LYS HE2 0.72 M 2.93 0.2 2.1921e-28 4743 1 1 1 1 10 LYS HE3 0.59 M 2.93 0.2 1.2745e-31 4743 1 1 1 1 15 PHE H 9.63 . 8.42 0.74 1.0202e-01 4743 1 1 1 1 15 PHE HA 4.97 . 4.62 0.58 5.4621e-01 4743 1 1 1 1 15 PHE HB2 3.56 . 2.99 0.37 1.2343e-01 4743 1 1 1 1 15 PHE HB3 3.24 . 2.97 0.38 4.7738e-01 4743 1 1 1 1 15 PHE HD1 6.67 . 6.91 0.82 7.6976e-01 4743 1 1 1 1 15 PHE HD2 6.67 . 6.89 0.86 7.9809e-01 4743 1 1 1 1 15 PHE HE1 10.2 M 6.95 0.82 7.3885e-05 4743 1 1 1 1 15 PHE HE2 10.2 M 6.94 0.86 1.5022e-04 4743 1 1 1 1 15 PHE HZ 10.18 M 6.92 0.8 4.6014e-05 4743 1 1 1 1 17 HIS H 6.21 . 8.25 0.74 5.8378e-03 4743 1 1 1 1 17 HIS HA 3.96 . 4.62 0.51 1.9562e-01 4743 1 1 1 1 17 HIS HB2 0.53 S 3.12 0.43 1.7094e-09 4743 1 1 1 1 17 HIS HB3 0.45 M 3.11 0.45 3.3981e-09 4743 1 1 1 1 34 PRO HA 5.70 S 4.41 0.36 3.3924e-04 4743 1 1 1 1 34 PRO HB2 1.79 . 2.05 0.39 5.0499e-01 4743 1 1 1 1 34 PRO HB3 1.12 . 2.05 0.39 1.7097e-02 4743 1 1 1 1 34 PRO HG2 -2.35 M 1.93 0.36 1.3519e-32 4743 1 1 1 1 34 PRO HG3 0.25 S 1.92 0.37 6.3762e-06 4743 1 1 1 1 34 PRO HD2 1.62 S 3.64 0.36 2.0103e-08 4743 1 1 1 1 34 PRO HD3 1.62 S 3.63 0.4 5.0343e-07 4743 1 1 1 1 41 LYS H 8.87 . 8.22 0.64 3.0981e-01 4743 1 1 1 1 41 LYS HA 2.39 S 4.28 0.45 2.6691e-05 4743 1 1 1 1 41 LYS HB2 1.74 . 1.79 0.25 8.4148e-01 4743 1 1 1 1 41 LYS HB3 1.33 . 1.78 0.26 8.3493e-02 4743 1 1 1 1 41 LYS HG2 -0.47 S 1.38 0.27 7.2900e-12 4743 1 1 1 1 41 LYS HG3 -1.16 M 1.37 0.29 2.6822e-18 4743 1 1 1 1 41 LYS HD2 -1.06 M 1.61 0.25 1.2627e-26 4743 1 1 1 1 41 LYS HD3 -0.37 M 1.61 0.25 2.3751e-15 4743 1 1 1 1 41 LYS HE2 2.34 . 2.93 0.2 3.1777e-03 4743 1 1 1 1 41 LYS HE3 2.34 . 2.93 0.2 3.1777e-03 4743 1 1 1 1 45 HIS H 6.19 . 8.25 0.74 5.3729e-03 4743 1 1 1 1 45 HIS HA 2.66 S 4.62 0.51 1.2147e-04 4743 1 1 1 1 45 HIS HB2 1.65 S 3.12 0.43 6.2943e-04 4743 1 1 1 1 45 HIS HB3 0.62 M 3.11 0.45 3.1420e-08 4743 1 1 1 1 53 HIS H 5.75 S 8.25 0.74 7.2915e-04 4743 1 1 1 1 53 HIS HA 3.80 . 4.62 0.51 1.0787e-01 4743 1 1 1 1 53 HIS HB2 1.42 S 3.12 0.43 7.7020e-05 4743 1 1 1 1 53 HIS HB3 1.42 S 3.11 0.45 1.7296e-04 4743 1 1 1 1 53 HIS HD1 9.61 . 10.14 3.5 8.7964e-01 4743 1 1 1 1 53 HIS HE1 0.72 M 8.08 0.57 3.8376e-38 4743 1 1 1 1 66 HIS H 7.03 . 8.25 0.74 9.9220e-02 4743 1 1 1 1 66 HIS HA 2.74 S 4.62 0.51 2.2756e-04 4743 1 1 1 1 66 HIS HB2 0.82 S 3.12 0.43 8.8521e-08 4743 1 1 1 1 66 HIS HB3 0.78 S 3.11 0.45 2.2454e-07 4743 1 1 1 1 66 HIS HD1 9.34 . 10.14 3.5 8.1920e-01 4743 1 1 1 1 66 HIS HE1 1.01 M 8.08 0.57 2.5013e-35 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4743 _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 4743 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 4743 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4743 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4743 _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_