data_AVS_bmrb_pdb_report_4726 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4726 _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 4726 1 1 1 1 22 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4726 1 1 1 1 39 PRO Anomalous Suspicious Suspicious Consistent Anomalous Indeterminable "CA > CB" 0.9989 4726 1 1 1 1 39 PRO . . . . . . "CA > CD" 0.9976 4726 1 1 1 1 39 PRO . . . . . . "CD > CB" 0.9992 4726 1 1 1 1 47 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4726 1 1 1 1 63 GLU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4726 1 1 1 1 69 LYS Anomalous Suspicious Suspicious Anomalous Anomalous Consistent "HE3 > HB2" 0.9970 4726 1 1 1 1 69 LYS . . . . . . "HE3 > HB3" 0.9974 4726 1 1 1 1 69 LYS . . . . . . "HE3 > HD3" 0.9989 4726 1 1 1 1 69 LYS . . . . . . "CB > CG" 0.9963 4726 1 1 1 1 69 LYS . . . . . . "CE > CB" 0.9990 4726 1 1 1 1 69 LYS . . . . . . "CE > CG" 0.9969 4726 1 1 1 1 69 LYS . . . . . . "CE > CD" 0.9984 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 4726 1 1 1 1 22 ASN CA 51.20 . 53.43 1.94 2.5036e-01 4726 1 1 1 1 22 ASN CB 38.90 . 38.66 1.78 8.9275e-01 4726 1 1 1 1 22 ASN H 8.56 . 8.37 0.65 7.7005e-01 4726 1 1 1 1 22 ASN HA 5.03 . 4.7 0.39 3.9747e-01 4726 1 1 1 1 22 ASN HB2 3.39 . 2.8 0.34 8.2689e-02 4726 1 1 1 1 22 ASN HB3 2.75 . 2.78 0.34 9.2969e-01 4726 1 1 1 1 22 ASN HD21 7.44 . 7.27 0.52 7.4373e-01 4726 1 1 1 1 22 ASN HD22 7.76 . 7.2 0.52 2.8151e-01 4726 1 1 1 1 22 ASN N 123.60 . 119.13 4.42 3.1187e-01 4726 1 1 1 1 22 ASN ND2 40.60 M 112.83 2.6 0.0000e+00 4726 1 1 1 1 39 PRO CA 31.60 M 63.3 1.64 3.0471e-83 4726 1 1 1 1 39 PRO CB 62.60 M 31.81 1.54 6.2729e-89 4726 1 1 1 1 39 PRO CG 27.20 . 27.14 1.18 9.5945e-01 4726 1 1 1 1 39 PRO CD 48.50 . 50.28 1.04 8.6982e-02 4726 1 1 1 1 39 PRO HA 3.37 . 4.41 0.36 3.8661e-03 4726 1 1 1 1 39 PRO HB2 1.51 . 2.05 0.39 1.6617e-01 4726 1 1 1 1 39 PRO HB3 1.31 . 2.05 0.39 5.7771e-02 4726 1 1 1 1 39 PRO HG2 1.92 . 1.93 0.36 9.7784e-01 4726 1 1 1 1 39 PRO HG3 3.07 . 1.92 0.37 1.8829e-03 4726 1 1 1 1 47 THR CA 71.60 M 62.15 2.72 5.1226e-04 4726 1 1 1 1 47 THR CB 62.20 S 69.64 1.7 1.2062e-05 4726 1 1 1 1 47 THR CG2 21.40 . 21.44 1.39 9.7704e-01 4726 1 1 1 1 47 THR H 7.78 . 8.27 0.62 4.2934e-01 4726 1 1 1 1 47 THR HA 4.42 . 4.48 0.5 9.0448e-01 4726 1 1 1 1 47 THR HB 4.08 . 4.17 0.37 8.0782e-01 4726 1 1 1 1 47 THR HG2 1.38 . 1.16 0.28 4.3204e-01 4726 1 1 1 1 47 THR N 105.30 . 115.7 5.05 3.9455e-02 4726 1 1 1 1 63 GLU CA 58.90 . 57.42 2.19 4.9917e-01 4726 1 1 1 1 63 GLU CB 29.20 . 30.07 1.84 6.3634e-01 4726 1 1 1 1 63 GLU CG 36.50 . 36.01 1.51 7.4556e-01 4726 1 1 1 1 63 GLU H 7.97 . 8.34 0.61 5.4414e-01 4726 1 1 1 1 63 GLU HA 4.04 . 4.26 0.43 6.0891e-01 4726 1 1 1 1 63 GLU HB3 2.14 . 2.04 0.23 6.6372e-01 4726 1 1 1 1 63 GLU HG2 2.44 . 2.31 0.21 5.3589e-01 4726 1 1 1 1 63 GLU HG3 2.29 . 2.31 0.21 9.2413e-01 4726 1 1 1 1 63 GLU N 19.70 M 120.68 3.68 0.0000e+00 4726 1 1 1 1 69 LYS CA 59.90 . 56.84 2.25 1.7383e-01 4726 1 1 1 1 69 LYS CB 32.00 . 32.83 1.88 6.5886e-01 4726 1 1 1 1 69 LYS CG 42.00 M 24.91 1.31 6.7147e-39 4726 1 1 1 1 69 LYS CD 29.40 . 28.78 1.39 6.5557e-01 4726 1 1 1 1 69 LYS CE 25.90 M 41.78 0.98 4.7188e-59 4726 1 1 1 1 69 LYS H 7.65 . 8.22 0.64 3.7313e-01 4726 1 1 1 1 69 LYS HA 3.86 . 4.28 0.45 3.5065e-01 4726 1 1 1 1 69 LYS HB2 1.98 . 1.79 0.25 4.4725e-01 4726 1 1 1 1 69 LYS HB3 1.89 . 1.78 0.26 6.7224e-01 4726 1 1 1 1 69 LYS HD3 1.79 . 1.61 0.25 4.7153e-01 4726 1 1 1 1 69 LYS HE3 1.42 M 2.93 0.2 4.3526e-14 4726 1 1 1 1 69 LYS N 117.50 . 121.16 4.11 3.7319e-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 4726 1 1 1 1 22 ASN ASN 0.69 4726 1 1 1 1 22 ASN ASP 0.21 4726 1 1 1 1 22 ASN PHE 0.04 4726 1 1 1 1 22 ASN LEU 0.03 4726 1 1 1 1 39 PRO GLY 0.99 4726 1 1 1 1 47 THR ALA 0.93 4726 1 1 1 1 47 THR SER 0.03 4726 1 1 1 1 47 THR THR 0.02 4726 1 1 1 1 63 GLU GLU 0.51 4726 1 1 1 1 63 GLU ILE 0.3 4726 1 1 1 1 63 GLU LYS 0.11 4726 1 1 1 1 63 GLU GLN 0.03 4726 1 1 1 1 63 GLU MET 0.02 4726 1 1 1 1 69 LYS ARG 0.91 4726 1 1 1 1 69 LYS MET 0.04 4726 1 1 1 1 69 LYS GLY 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4726 _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 4726 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 4726 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4726 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4726 _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_