data_AVS_bmrb_pdb_report_5892 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5892 _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 5892 1 1 1 1 2 THR Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 5892 1 1 1 1 42 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5892 1 1 1 1 65 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5892 1 1 1 1 71 GLU 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 5892 1 1 1 1 2 THR C 181.651 M 174.6 1.8 8.9575e-05 5892 1 1 1 1 2 THR CA 61.999 . 62.15 2.72 9.5573e-01 5892 1 1 1 1 2 THR CB 69.607 . 69.64 1.7 9.8451e-01 5892 1 1 1 1 2 THR CG2 22.059 . 21.44 1.39 6.5609e-01 5892 1 1 1 1 2 THR HA 3.738 . 4.48 0.5 1.3781e-01 5892 1 1 1 1 2 THR HB 3.985 . 4.17 0.37 6.1707e-01 5892 1 1 1 1 2 THR HG2 1.172 . 1.16 0.28 9.6582e-01 5892 1 1 1 1 42 GLU C 175.391 . 176.93 2.11 4.6577e-01 5892 1 1 1 1 42 GLU CA 59.463 . 57.42 2.19 3.5088e-01 5892 1 1 1 1 42 GLU CB 29.666 . 30.07 1.84 8.2621e-01 5892 1 1 1 1 42 GLU CG 39.810 . 36.01 1.51 1.1851e-02 5892 1 1 1 1 42 GLU CD 176.132 M 181.94 1.85 1.6926e-03 5892 1 1 1 1 42 GLU H 8.235 . 8.34 0.61 8.6333e-01 5892 1 1 1 1 42 GLU HA 4.058 . 4.26 0.43 6.3852e-01 5892 1 1 1 1 42 GLU HB2 1.834 . 2.04 0.22 3.4909e-01 5892 1 1 1 1 42 GLU HB3 1.832 . 2.04 0.23 3.6581e-01 5892 1 1 1 1 42 GLU HG2 2.231 . 2.31 0.21 7.0678e-01 5892 1 1 1 1 42 GLU HG3 1.835 . 2.31 0.21 2.3703e-02 5892 1 1 1 1 42 GLU N 117.444 . 120.68 3.68 3.7921e-01 5892 1 1 1 1 65 ASN C 180.409 M 175.16 1.76 2.8601e-03 5892 1 1 1 1 65 ASN CA 54.008 . 53.43 1.94 7.6575e-01 5892 1 1 1 1 65 ASN CB 42.193 . 38.66 1.78 4.7163e-02 5892 1 1 1 1 65 ASN H 7.344 . 8.37 0.65 1.1446e-01 5892 1 1 1 1 65 ASN HA 4.568 . 4.7 0.39 7.3502e-01 5892 1 1 1 1 65 ASN HB2 2.765 . 2.8 0.34 9.1801e-01 5892 1 1 1 1 65 ASN HB3 2.538 . 2.78 0.34 4.7661e-01 5892 1 1 1 1 65 ASN N 112.665 . 119.13 4.42 1.4356e-01 5892 1 1 1 1 71 GLU C 178.520 . 176.93 2.11 4.5112e-01 5892 1 1 1 1 71 GLU CA 54.392 . 57.42 2.19 1.6677e-01 5892 1 1 1 1 71 GLU CB 33.470 . 30.07 1.84 6.4628e-02 5892 1 1 1 1 71 GLU CG 35.438 . 36.01 1.51 7.0483e-01 5892 1 1 1 1 71 GLU CD 185.199 M 181.94 1.85 7.8133e-02 5892 1 1 1 1 71 GLU H 9.310 . 8.34 0.61 1.1180e-01 5892 1 1 1 1 71 GLU HA 4.690 . 4.26 0.43 3.1731e-01 5892 1 1 1 1 71 GLU HB2 1.841 . 2.04 0.22 3.6571e-01 5892 1 1 1 1 71 GLU HB3 1.841 . 2.04 0.23 3.8692e-01 5892 1 1 1 1 71 GLU HG2 2.015 . 2.31 0.21 1.6009e-01 5892 1 1 1 1 71 GLU HG3 1.841 . 2.31 0.21 2.5527e-02 5892 1 1 1 1 71 GLU N 121.547 . 120.68 3.68 8.1374e-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 5892 1 1 1 1 2 THR THR 0.99 5892 1 1 1 1 42 GLU ASP 0.76 5892 1 1 1 1 42 GLU ASN 0.2 5892 1 1 1 1 42 GLU GLU 0.02 5892 1 1 1 1 65 ASN LEU 0.28 5892 1 1 1 1 65 ASN ASP 0.24 5892 1 1 1 1 65 ASN LYS 0.15 5892 1 1 1 1 65 ASN ARG 0.12 5892 1 1 1 1 65 ASN PHE 0.06 5892 1 1 1 1 65 ASN ASN 0.05 5892 1 1 1 1 65 ASN TYR 0.04 5892 1 1 1 1 65 ASN GLY 0.01 5892 1 1 1 1 71 GLU GLU 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5892 _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 5892 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 5892 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5892 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5892 _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_