data_AVS_bmrb_pdb_report_4436 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4436 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 4 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 4436 1 1 1 1 4 PRO . . . . . . "HD2 > HG3" 0.9949 4436 1 1 1 1 10 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 24 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HA" 0.9973 4436 1 1 1 1 24 PHE . . . . . . "HE2 > HA" 0.9969 4436 1 1 1 1 24 PHE . . . . . . "HZ > HA" 0.9931 4436 1 1 1 1 24 PHE . . . . . . "HE1 > HB2" 0.9989 4436 1 1 1 1 24 PHE . . . . . . "HE1 > HB3" 0.9984 4436 1 1 1 1 26 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 29 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 38 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 39 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 40 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE22 > HA" 0.9976 4436 1 1 1 1 55 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 72 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 73 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 80 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 87 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 1 110 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4436 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 4436 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 4 PRO HA 3.90 . 4.4 0.33 1.2973e-01 4436 1 1 1 1 4 PRO HB2 0.52 S 2.08 0.35 8.3059e-06 4436 1 1 1 1 4 PRO HB3 1.82 . 2 0.36 6.1707e-01 4436 1 1 1 1 4 PRO HG2 -0.27 S 1.93 0.31 1.2770e-12 4436 1 1 1 1 4 PRO HG3 1.03 . 1.9 0.33 8.3800e-03 4436 1 1 1 1 4 PRO HD2 -1.19 A 3.65 0.35 1.7139e-43 4436 1 1 1 1 4 PRO HD3 2.41 . 3.61 0.39 2.0915e-03 4436 1 1 1 1 10 ILE H 10.07 . 8.28 0.68 8.4796e-03 4436 1 1 1 1 10 ILE HA 4.16 . 4.18 0.56 9.7151e-01 4436 1 1 1 1 10 ILE HB 2.97 S 1.78 0.29 4.0704e-05 4436 1 1 1 1 10 ILE HG12 1.77 . 1.28 0.4 2.2058e-01 4436 1 1 1 1 10 ILE HG13 2.37 . 1.19 0.41 4.0014e-03 4436 1 1 1 1 10 ILE HG21 2.31 A 0.77 0.27 1.1723e-08 4436 1 1 1 1 10 ILE HG22 2.31 A 0.77 0.27 1.1723e-08 4436 1 1 1 1 10 ILE HG23 2.31 A 0.77 0.27 1.1723e-08 4436 1 1 1 1 10 ILE HD11 1.86 S 0.68 0.29 4.7222e-05 4436 1 1 1 1 10 ILE HD12 1.86 S 0.68 0.29 4.7222e-05 4436 1 1 1 1 10 ILE HD13 1.86 S 0.68 0.29 4.7222e-05 4436 1 1 1 1 24 PHE H 9.49 . 8.36 0.72 1.1654e-01 4436 1 1 1 1 24 PHE HA 4.81 . 4.63 0.57 7.5216e-01 4436 1 1 1 1 24 PHE HB2 3.15 . 3 0.37 6.8518e-01 4436 1 1 1 1 24 PHE HB3 2.74 . 2.93 0.4 6.3479e-01 4436 1 1 1 1 24 PHE HD1 5.07 S 7.06 0.31 1.3685e-10 4436 1 1 1 1 24 PHE HD2 7.11 . 7.06 0.31 8.7186e-01 4436 1 1 1 1 24 PHE HE1 1.22 A 7.08 0.31 1.0729e-79 4436 1 1 1 1 24 PHE HE2 3.81 A 7.08 0.32 1.6343e-24 4436 1 1 1 1 24 PHE HZ 4.74 S 7 0.42 7.4093e-08 4436 1 1 1 1 26 HIS H 7.32 . 8.24 0.68 1.7607e-01 4436 1 1 1 1 26 HIS HA 1.54 A 4.61 0.43 9.3647e-13 4436 1 1 1 1 26 HIS HB2 1.41 S 3.1 0.36 2.6733e-06 4436 1 1 1 1 26 HIS HB3 1.19 S 3.04 0.38 1.1249e-06 4436 1 1 1 1 26 HIS HD1 9.44 . 8.68 2.62 7.7176e-01 4436 1 1 1 1 26 HIS HD2 1.08 A 7 0.43 4.0013e-43 4436 1 1 1 1 26 HIS HE1 1.87 A 7.95 0.48 9.0478e-37 4436 1 1 1 1 29 HIS H 5.81 S 8.24 0.68 3.5220e-04 4436 1 1 1 1 29 HIS HA 3.15 S 4.61 0.43 6.8541e-04 4436 1 1 1 1 29 HIS HB2 0.81 S 3.1 0.36 2.0030e-10 4436 1 1 1 1 29 HIS HB3 2.35 . 3.04 0.38 6.9403e-02 4436 1 1 1 1 29 HIS HD1 6.67 . 8.68 2.62 4.4298e-01 4436 1 1 1 1 29 HIS HD2 1.20 A 7 0.43 1.8310e-41 4436 1 1 1 1 29 HIS HE1 1.81 A 7.95 0.48 1.8252e-37 4436 1 1 1 1 38 HIS H 6.65 . 8.24 0.68 1.9375e-02 4436 1 1 1 1 38 HIS HA 2.59 S 4.61 0.43 2.6314e-06 4436 1 1 1 1 38 HIS HB2 0.50 S 3.1 0.36 5.1145e-13 4436 1 1 1 1 38 HIS HB3 0.68 S 3.04 0.38 5.2807e-10 4436 1 1 1 1 38 HIS HD1 10.32 . 8.68 2.62 5.3135e-01 4436 1 1 1 1 38 HIS HD2 0.69 A 7 0.43 9.4018e-49 4436 1 1 1 1 38 HIS HE1 1.32 A 7.95 0.48 2.1426e-43 4436 1 1 1 1 39 HIS HA 3.39 . 4.61 0.43 4.5510e-03 4436 1 1 1 1 39 HIS HB2 0.64 S 3.1 0.36 8.2964e-12 4436 1 1 1 1 39 HIS HB3 1.62 S 3.04 0.38 1.8635e-04 4436 1 1 1 1 39 HIS HD2 1.35 A 7 0.43 1.9542e-39 4436 1 1 1 1 39 HIS HE1 1.71 A 7.95 0.48 1.2234e-38 4436 1 1 1 1 40 GLN H 6.86 . 8.22 0.59 2.1162e-02 4436 1 1 1 1 40 GLN HA 3.53 . 4.27 0.44 9.2604e-02 4436 1 1 1 1 40 GLN HB2 0.43 S 2.05 0.25 9.1723e-11 4436 1 1 1 1 40 GLN HB3 1.01 S 2.02 0.28 3.0959e-04 4436 1 1 1 1 40 GLN HG2 -1.76 A 2.32 0.27 1.3681e-51 4436 1 1 1 1 40 GLN HG3 0.82 S 2.29 0.29 3.9998e-07 4436 1 1 1 1 40 GLN HE21 6.24 . 7.24 0.45 2.6268e-02 4436 1 1 1 1 40 GLN HE22 3.39 A 7.02 0.44 1.5839e-16 4436 1 1 1 1 55 HIS H 6.67 . 8.24 0.68 2.0953e-02 4436 1 1 1 1 55 HIS HA 3.63 . 4.61 0.43 2.2663e-02 4436 1 1 1 1 55 HIS HB2 1.37 S 3.1 0.36 1.5432e-06 4436 1 1 1 1 55 HIS HB3 0.99 S 3.04 0.38 6.8624e-08 4436 1 1 1 1 55 HIS HD1 8.36 . 8.68 2.62 9.0279e-01 4436 1 1 1 1 55 HIS HD2 0.68 A 7 0.43 6.6712e-49 4436 1 1 1 1 55 HIS HE1 0.80 A 7.95 0.48 3.5078e-50 4436 1 1 1 1 72 VAL H 6.16 . 8.29 0.67 1.4773e-03 4436 1 1 1 1 72 VAL HA 3.53 . 4.19 0.58 2.5515e-01 4436 1 1 1 1 72 VAL HB -0.45 S 1.98 0.32 3.1078e-14 4436 1 1 1 1 72 VAL HG11 -1.97 A 0.83 0.26 4.8100e-27 4436 1 1 1 1 72 VAL HG12 -1.97 A 0.83 0.26 4.8100e-27 4436 1 1 1 1 72 VAL HG13 -1.97 A 0.83 0.26 4.8100e-27 4436 1 1 1 1 72 VAL HG21 -0.40 S 0.8 0.28 1.8215e-05 4436 1 1 1 1 72 VAL HG22 -0.40 S 0.8 0.28 1.8215e-05 4436 1 1 1 1 72 VAL HG23 -0.40 S 0.8 0.28 1.8215e-05 4436 1 1 1 1 73 HIS H 5.84 S 8.24 0.68 4.1648e-04 4436 1 1 1 1 73 HIS HA 2.48 S 4.61 0.43 7.2895e-07 4436 1 1 1 1 73 HIS HB2 0.58 S 3.1 0.36 2.5596e-12 4436 1 1 1 1 73 HIS HB3 1.21 S 3.04 0.38 1.4662e-06 4436 1 1 1 1 73 HIS HD1 7.15 . 8.68 2.62 5.5924e-01 4436 1 1 1 1 73 HIS HD2 0.26 A 7 0.43 2.2629e-55 4436 1 1 1 1 73 HIS HE1 0.32 A 7.95 0.48 6.7722e-57 4436 1 1 1 1 80 LYS H 7.63 . 8.19 0.6 3.5065e-01 4436 1 1 1 1 80 LYS HA 4.58 . 4.27 0.44 4.8109e-01 4436 1 1 1 1 80 LYS HB2 1.35 . 1.78 0.25 8.5432e-02 4436 1 1 1 1 80 LYS HB3 1.35 . 1.74 0.27 1.4861e-01 4436 1 1 1 1 80 LYS HG2 0.46 S 1.37 0.26 4.6526e-04 4436 1 1 1 1 80 LYS HG3 0.66 . 1.35 0.28 1.3729e-02 4436 1 1 1 1 80 LYS HD2 -0.92 A 1.61 0.22 1.3192e-30 4436 1 1 1 1 80 LYS HD3 -2.02 A 1.6 0.22 7.7804e-61 4436 1 1 1 1 80 LYS HE2 2.20 S 2.92 0.19 1.5097e-04 4436 1 1 1 1 80 LYS HE3 2.07 S 2.91 0.2 2.6691e-05 4436 1 1 1 1 87 HIS H 6.57 . 8.24 0.68 1.4054e-02 4436 1 1 1 1 87 HIS HA 2.68 S 4.61 0.43 7.1769e-06 4436 1 1 1 1 87 HIS HB2 1.82 S 3.1 0.36 3.7718e-04 4436 1 1 1 1 87 HIS HB3 1.46 S 3.04 0.38 3.2119e-05 4436 1 1 1 1 87 HIS HD1 9.52 . 8.68 2.62 7.4851e-01 4436 1 1 1 1 87 HIS HD2 0.82 A 7 0.43 7.7455e-47 4436 1 1 1 1 87 HIS HE1 1.40 A 7.95 0.48 2.1376e-42 4436 1 1 1 1 110 HIS H 6.12 . 8.24 0.68 1.8230e-03 4436 1 1 1 1 110 HIS HA 4.52 . 4.61 0.43 8.3421e-01 4436 1 1 1 1 110 HIS HB2 1.46 S 3.1 0.36 5.2247e-06 4436 1 1 1 1 110 HIS HB3 1.30 S 3.04 0.38 4.6732e-06 4436 1 1 1 1 110 HIS HD1 9.32 . 8.68 2.62 8.0702e-01 4436 1 1 1 1 110 HIS HD2 0.95 A 7 0.43 5.8261e-45 4436 1 1 1 1 110 HIS HE1 1.53 A 7.95 0.48 8.4654e-41 4436 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4436 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 4436 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4436 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4436 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4436 _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_