data_AVS_bmrb_pdb_report_4435 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4435 _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 3 VAL Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB" 0.9996 4435 1 1 1 1 10 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 26 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 4435 1 1 1 1 29 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 4435 1 1 1 1 29 HIS . . . . . . "HA > HB3" 0.9952 4435 1 1 1 1 37 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 38 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 4435 1 1 1 1 38 HIS . . . . . . "HA > HB3" 0.9952 4435 1 1 1 1 39 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 4435 1 1 1 1 39 HIS . . . . . . "HA > HB3" 0.9952 4435 1 1 1 1 40 GLN Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 41 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 50 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 54 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 55 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB3" 0.9971 4435 1 1 1 1 55 HIS . . . . . . "HA > HB3" 0.9952 4435 1 1 1 1 66 ASN Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD22 > HA" 0.9966 4435 1 1 1 1 67 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 68 TRP Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HZ2 > HA" 0.9986 4435 1 1 1 1 68 TRP . . . . . . "HZ3 > HB2" 1.0000 4435 1 1 1 1 68 TRP . . . . . . "HH2 > HB2" 1.0000 4435 1 1 1 1 68 TRP . . . . . . "HH2 > HB3" 1.0000 4435 1 1 1 1 69 TYR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 72 VAL Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB" 0.9996 4435 1 1 1 1 73 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 4435 1 1 1 1 73 HIS . . . . . . "HA > HB3" 0.9952 4435 1 1 1 1 80 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 86 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 87 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4435 1 1 1 1 87 HIS . . . . . . "H > HB3" 0.9971 4435 1 1 1 1 87 HIS . . . . . . "HA > HB2" 0.9926 4435 1 1 1 1 87 HIS . . . . . . "HA > HB3" 0.9952 4435 1 1 1 1 101 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 109 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4435 1 1 1 1 110 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4435 1 1 1 1 110 HIS . . . . . . "HA > HB2" 0.9926 4435 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 4435 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 3 VAL H 6.72 . 8.29 0.67 1.9115e-02 4435 1 1 1 1 3 VAL HA -1.21 A 4.19 0.58 1.2742e-20 4435 1 1 1 1 3 VAL HB 1.14 . 1.98 0.32 8.6649e-03 4435 1 1 1 1 3 VAL HG11 0.00 . 0.83 0.26 1.4114e-03 4435 1 1 1 1 3 VAL HG12 0.00 . 0.83 0.26 1.4114e-03 4435 1 1 1 1 3 VAL HG13 0.00 . 0.83 0.26 1.4114e-03 4435 1 1 1 1 3 VAL HG21 -0.38 S 0.8 0.28 2.5057e-05 4435 1 1 1 1 3 VAL HG22 -0.38 S 0.8 0.28 2.5057e-05 4435 1 1 1 1 3 VAL HG23 -0.38 S 0.8 0.28 2.5057e-05 4435 1 1 1 1 10 ILE H 8.82 . 8.28 0.68 4.2713e-01 4435 1 1 1 1 10 ILE HA 2.95 . 4.18 0.56 2.8061e-02 4435 1 1 1 1 10 ILE HB 0.70 S 1.78 0.29 1.9598e-04 4435 1 1 1 1 10 ILE HG12 0.38 . 1.28 0.4 2.4449e-02 4435 1 1 1 1 10 ILE HG13 -0.21 S 1.19 0.41 6.3868e-04 4435 1 1 1 1 10 ILE HG21 -0.10 . 0.77 0.27 1.2720e-03 4435 1 1 1 1 10 ILE HG22 -0.10 . 0.77 0.27 1.2720e-03 4435 1 1 1 1 10 ILE HG23 -0.10 . 0.77 0.27 1.2720e-03 4435 1 1 1 1 10 ILE HD11 -1.23 A 0.68 0.29 4.5120e-11 4435 1 1 1 1 10 ILE HD12 -1.23 A 0.68 0.29 4.5120e-11 4435 1 1 1 1 10 ILE HD13 -1.23 A 0.68 0.29 4.5120e-11 4435 1 1 1 1 26 HIS H 11.67 S 8.24 0.68 4.5562e-07 4435 1 1 1 1 26 HIS HA 8.67 S 4.61 0.43 3.6622e-21 4435 1 1 1 1 26 HIS HB2 10.94 A 3.1 0.36 0.0000e+00 4435 1 1 1 1 26 HIS HB3 8.66 S 3.04 0.38 1.7129e-49 4435 1 1 1 1 29 HIS H 10.28 . 8.24 0.68 2.6998e-03 4435 1 1 1 1 29 HIS HA 7.42 S 4.61 0.43 6.3659e-11 4435 1 1 1 1 29 HIS HB2 10.15 A 3.1 0.36 2.1451e-85 4435 1 1 1 1 29 HIS HB3 9.17 A 3.04 0.38 1.5306e-58 4435 1 1 1 1 37 CYS H 6.82 . 8.39 0.67 1.9115e-02 4435 1 1 1 1 37 CYS HA 2.29 S 4.66 0.55 1.6393e-05 4435 1 1 1 1 37 CYS HB2 1.26 S 2.96 0.44 1.1171e-04 4435 1 1 1 1 37 CYS HB3 -2.84 A 2.89 0.46 1.2887e-35 4435 1 1 1 1 38 HIS H 10.57 S 8.24 0.68 6.1148e-04 4435 1 1 1 1 38 HIS HA 6.65 S 4.61 0.43 2.0935e-06 4435 1 1 1 1 38 HIS HB2 6.42 S 3.1 0.36 2.9101e-20 4435 1 1 1 1 38 HIS HB3 12.95 A 3.04 0.38 0.0000e+00 4435 1 1 1 1 39 HIS H 11.22 S 8.24 0.68 1.1740e-05 4435 1 1 1 1 39 HIS HA 8.42 S 4.61 0.43 7.9681e-19 4435 1 1 1 1 39 HIS HB2 9.24 A 3.1 0.36 3.1784e-65 4435 1 1 1 1 39 HIS HB3 8.77 A 3.04 0.38 2.2279e-51 4435 1 1 1 1 40 GLN H 13.17 A 8.22 0.59 4.8684e-17 4435 1 1 1 1 40 GLN HA 7.43 A 4.27 0.44 6.8790e-13 4435 1 1 1 1 40 GLN HB2 3.42 S 2.05 0.25 4.2533e-08 4435 1 1 1 1 40 GLN HB3 4.05 A 2.02 0.28 4.1677e-13 4435 1 1 1 1 40 GLN HG2 2.80 . 2.32 0.27 7.5440e-02 4435 1 1 1 1 40 GLN HG3 2.17 . 2.29 0.29 6.7903e-01 4435 1 1 1 1 41 PRO HA 5.05 . 4.4 0.33 4.8873e-02 4435 1 1 1 1 41 PRO HB2 2.32 . 2.08 0.35 4.9289e-01 4435 1 1 1 1 41 PRO HB3 2.86 . 2 0.36 1.6899e-02 4435 1 1 1 1 41 PRO HG2 2.68 . 1.93 0.31 1.5548e-02 4435 1 1 1 1 41 PRO HG3 2.59 . 1.9 0.33 3.6536e-02 4435 1 1 1 1 41 PRO HD2 5.62 A 3.65 0.35 1.8171e-08 4435 1 1 1 1 41 PRO HD3 4.48 . 3.61 0.39 2.5696e-02 4435 1 1 1 1 50 THR H 7.76 . 8.24 0.62 4.3882e-01 4435 1 1 1 1 50 THR HA 5.29 . 4.46 0.48 8.3779e-02 4435 1 1 1 1 50 THR HB 4.59 . 4.17 0.33 2.0311e-01 4435 1 1 1 1 50 THR HG21 4.17 A 1.14 0.23 1.2400e-39 4435 1 1 1 1 50 THR HG22 4.17 A 1.14 0.23 1.2400e-39 4435 1 1 1 1 50 THR HG23 4.17 A 1.14 0.23 1.2400e-39 4435 1 1 1 1 54 CYS H 8.67 . 8.39 0.67 6.7601e-01 4435 1 1 1 1 54 CYS HA 3.30 . 4.66 0.55 1.3409e-02 4435 1 1 1 1 54 CYS HB2 5.09 A 2.96 0.44 1.2925e-06 4435 1 1 1 1 54 CYS HB3 4.18 . 2.89 0.46 5.0418e-03 4435 1 1 1 1 55 HIS H 12.44 A 8.24 0.68 6.5550e-10 4435 1 1 1 1 55 HIS HA 9.61 A 4.61 0.43 2.9730e-31 4435 1 1 1 1 55 HIS HB2 8.24 S 3.1 0.36 3.0105e-46 4435 1 1 1 1 55 HIS HB3 13.86 A 3.04 0.38 0.0000e+00 4435 1 1 1 1 66 ASN H 8.24 . 8.34 0.63 8.7388e-01 4435 1 1 1 1 66 ASN HA 6.92 A 4.67 0.36 4.1045e-10 4435 1 1 1 1 66 ASN HB2 3.03 . 2.81 0.31 4.7790e-01 4435 1 1 1 1 66 ASN HB3 4.23 S 2.75 0.33 7.2966e-06 4435 1 1 1 1 66 ASN HD21 8.13 . 7.35 0.48 1.0416e-01 4435 1 1 1 1 66 ASN HD22 6.09 . 7.14 0.49 3.2125e-02 4435 1 1 1 1 67 SER H 9.15 . 8.28 0.59 1.4033e-01 4435 1 1 1 1 67 SER HA 6.17 S 4.48 0.4 2.3894e-05 4435 1 1 1 1 67 SER HB2 5.66 A 3.88 0.25 1.0793e-12 4435 1 1 1 1 67 SER HB3 5.52 A 3.85 0.27 6.2030e-10 4435 1 1 1 1 68 TRP H 9.97 . 8.29 0.79 3.3455e-02 4435 1 1 1 1 68 TRP HA 7.05 A 4.68 0.53 7.7601e-06 4435 1 1 1 1 68 TRP HB2 5.35 A 3.19 0.35 6.7676e-10 4435 1 1 1 1 68 TRP HB3 4.05 . 3.12 0.36 9.7851e-03 4435 1 1 1 1 68 TRP HD1 7.52 . 7.14 0.36 2.9117e-01 4435 1 1 1 1 68 TRP HE1 9.83 . 10.08 0.66 7.0485e-01 4435 1 1 1 1 68 TRP HE3 8.33 . 7.31 0.41 1.2853e-02 4435 1 1 1 1 68 TRP HZ2 5.60 S 7.28 0.33 3.5635e-07 4435 1 1 1 1 68 TRP HZ3 4.25 S 6.86 0.4 6.8002e-11 4435 1 1 1 1 68 TRP HH2 3.97 A 6.98 0.39 1.1822e-14 4435 1 1 1 1 69 TYR H 11.10 S 8.32 0.73 1.3997e-04 4435 1 1 1 1 69 TYR HA 6.46 . 4.63 0.56 1.0837e-03 4435 1 1 1 1 69 TYR HB2 4.80 A 2.91 0.37 3.2540e-07 4435 1 1 1 1 69 TYR HB3 4.63 S 2.84 0.39 4.4379e-06 4435 1 1 1 1 69 TYR HD1 9.39 A 6.93 0.3 2.4039e-16 4435 1 1 1 1 69 TYR HD2 9.39 A 6.93 0.3 2.4039e-16 4435 1 1 1 1 69 TYR HE1 8.02 A 6.7 0.23 9.5164e-09 4435 1 1 1 1 69 TYR HE2 8.02 S 6.71 0.23 1.2290e-08 4435 1 1 1 1 72 VAL H 7.65 . 8.29 0.67 3.3946e-01 4435 1 1 1 1 72 VAL HA 2.38 . 4.19 0.58 1.8043e-03 4435 1 1 1 1 72 VAL HB 2.82 . 1.98 0.32 8.6649e-03 4435 1 1 1 1 72 VAL HG11 -4.16 A 0.83 0.26 4.2915e-82 4435 1 1 1 1 72 VAL HG12 -4.16 A 0.83 0.26 4.2915e-82 4435 1 1 1 1 72 VAL HG13 -4.16 A 0.83 0.26 4.2915e-82 4435 1 1 1 1 72 VAL HG21 -2.07 A 0.8 0.28 1.1834e-24 4435 1 1 1 1 72 VAL HG22 -2.07 A 0.8 0.28 1.1834e-24 4435 1 1 1 1 72 VAL HG23 -2.07 A 0.8 0.28 1.1834e-24 4435 1 1 1 1 73 HIS H 10.16 . 8.24 0.68 4.7498e-03 4435 1 1 1 1 73 HIS HA 5.88 . 4.61 0.43 3.1420e-03 4435 1 1 1 1 73 HIS HB2 8.98 A 3.1 0.36 5.7173e-60 4435 1 1 1 1 73 HIS HB3 8.41 S 3.04 0.38 2.4264e-45 4435 1 1 1 1 80 LYS H 7.48 . 8.19 0.6 2.3668e-01 4435 1 1 1 1 80 LYS HA 4.80 . 4.27 0.44 2.2838e-01 4435 1 1 1 1 80 LYS HB2 1.82 . 1.78 0.25 8.7288e-01 4435 1 1 1 1 80 LYS HB3 1.82 . 1.74 0.27 7.6700e-01 4435 1 1 1 1 80 LYS HG2 3.11 S 1.37 0.26 2.1968e-11 4435 1 1 1 1 80 LYS HG3 3.11 A 1.35 0.28 3.2635e-10 4435 1 1 1 1 80 LYS HE2 4.05 S 2.92 0.19 2.7249e-09 4435 1 1 1 1 80 LYS HE3 4.04 S 2.91 0.2 1.6045e-08 4435 1 1 1 1 86 CYS H 6.26 . 8.39 0.67 1.4773e-03 4435 1 1 1 1 86 CYS HA 3.70 . 4.66 0.55 8.0906e-02 4435 1 1 1 1 86 CYS HB2 0.46 S 2.96 0.44 1.3327e-08 4435 1 1 1 1 86 CYS HB3 -1.66 A 2.89 0.46 4.5407e-23 4435 1 1 1 1 87 HIS H 7.93 . 8.24 0.68 6.4847e-01 4435 1 1 1 1 87 HIS HA 6.62 S 4.61 0.43 2.9479e-06 4435 1 1 1 1 87 HIS HB2 19.49 A 3.1 0.36 0.0000e+00 4435 1 1 1 1 87 HIS HB3 12.50 A 3.04 0.38 0.0000e+00 4435 1 1 1 1 101 LEU H 9.06 . 8.23 0.65 2.0163e-01 4435 1 1 1 1 101 LEU HA 5.30 . 4.32 0.47 3.7060e-02 4435 1 1 1 1 101 LEU HB2 3.94 A 1.61 0.34 7.2347e-12 4435 1 1 1 1 101 LEU HB3 3.11 S 1.52 0.36 1.0023e-05 4435 1 1 1 1 101 LEU HG 1.76 . 1.51 0.33 4.4871e-01 4435 1 1 1 1 101 LEU HD11 1.17 . 0.75 0.28 1.3361e-01 4435 1 1 1 1 101 LEU HD12 1.17 . 0.75 0.28 1.3361e-01 4435 1 1 1 1 101 LEU HD13 1.17 . 0.75 0.28 1.3361e-01 4435 1 1 1 1 101 LEU HD21 -1.46 S 0.73 0.29 4.2953e-14 4435 1 1 1 1 101 LEU HD22 -1.46 S 0.73 0.29 4.2953e-14 4435 1 1 1 1 101 LEU HD23 -1.46 S 0.73 0.29 4.2953e-14 4435 1 1 1 1 109 CYS H 7.57 . 8.39 0.67 2.2100e-01 4435 1 1 1 1 109 CYS HA 4.81 . 4.66 0.55 7.8506e-01 4435 1 1 1 1 109 CYS HB2 5.25 A 2.96 0.44 1.9447e-07 4435 1 1 1 1 109 CYS HB3 3.15 . 2.89 0.46 5.7193e-01 4435 1 1 1 1 110 HIS H 9.94 . 8.24 0.68 1.2419e-02 4435 1 1 1 1 110 HIS HA 9.69 A 4.61 0.43 3.3064e-32 4435 1 1 1 1 110 HIS HB2 20.72 A 3.1 0.36 0.0000e+00 4435 1 1 1 1 110 HIS HB3 8.79 A 3.04 0.38 1.0026e-51 4435 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4435 _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 4435 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4435 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4435 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4435 _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_