data_AVS_bmrb_pdb_report_5396 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5396 _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 5396 1 1 1 1 4 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5396 1 1 1 1 7 GLN Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5396 1 1 1 1 21 TRP Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5396 1 1 1 1 128 MET Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5396 1 1 1 1 138 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable 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 5396 1 1 1 1 4 LEU H 8.552 . 8.22 0.65 6.0951e-01 5396 1 1 1 1 4 LEU HA 6.218 M 4.32 0.47 5.3840e-05 5396 1 1 1 1 4 LEU HB2 1.455 . 1.63 0.34 6.0676e-01 5396 1 1 1 1 4 LEU HB3 2.128 . 1.57 0.36 1.2114e-01 5396 1 1 1 1 4 LEU HG 2.489 . 1.54 0.33 4.0306e-03 5396 1 1 1 1 4 LEU HD1 1.193 . 0.77 0.27 1.1719e-01 5396 1 1 1 1 4 LEU HD2 0.808 . 0.76 0.28 8.6389e-01 5396 1 1 1 1 4 LEU N 125.468 . 121.98 4.07 3.9144e-01 5396 1 1 1 1 7 GLN H 9.172 . 8.22 0.62 1.2466e-01 5396 1 1 1 1 7 GLN HA 6.260 M 4.28 0.44 6.7953e-06 5396 1 1 1 1 7 GLN HB2 2.429 . 2.05 0.28 1.7587e-01 5396 1 1 1 1 7 GLN HB3 1.968 . 2.04 0.29 8.0392e-01 5396 1 1 1 1 7 GLN HG2 2.326 . 2.32 0.29 9.8349e-01 5396 1 1 1 1 7 GLN HG3 2.107 . 2.32 0.29 4.6265e-01 5396 1 1 1 1 7 GLN HE21 6.833 . 7.17 0.46 4.6380e-01 5396 1 1 1 1 7 GLN HE22 7.356 . 7.07 0.49 5.5944e-01 5396 1 1 1 1 7 GLN N 114.431 . 119.92 4.01 1.7105e-01 5396 1 1 1 1 7 GLN NE2 110.965 . 111.81 2.2 7.0091e-01 5396 1 1 1 1 21 TRP H 5.681 M 8.35 0.84 1.4861e-03 5396 1 1 1 1 21 TRP HA 4.621 . 4.74 0.55 8.2870e-01 5396 1 1 1 1 21 TRP HB2 2.411 . 3.22 0.36 2.4626e-02 5396 1 1 1 1 21 TRP HB3 2.178 . 3.18 0.36 5.3803e-03 5396 1 1 1 1 21 TRP HD1 6.466 . 7.16 0.34 4.1233e-02 5396 1 1 1 1 21 TRP HE1 10.420 . 10.13 0.53 5.8426e-01 5396 1 1 1 1 21 TRP HE3 6.154 . 7.17 1.03 3.2393e-01 5396 1 1 1 1 21 TRP HZ2 7.035 . 7.14 0.89 9.0609e-01 5396 1 1 1 1 21 TRP HZ3 6.609 . 6.68 1.02 9.4451e-01 5396 1 1 1 1 21 TRP HH2 7.521 . 6.82 0.94 4.5582e-01 5396 1 1 1 1 21 TRP N 110.676 . 121.87 4.58 1.4521e-02 5396 1 1 1 1 128 MET H 9.042 . 8.26 0.6 1.9246e-01 5396 1 1 1 1 128 MET HA 4.148 . 4.39 0.46 5.9883e-01 5396 1 1 1 1 128 MET HB2 1.302 . 2.03 0.38 5.5392e-02 5396 1 1 1 1 128 MET HB3 1.998 . 2.01 0.36 9.7341e-01 5396 1 1 1 1 128 MET HG2 2.180 . 2.44 0.36 4.7016e-01 5396 1 1 1 1 128 MET HE -0.313 M 1.86 0.47 3.7749e-06 5396 1 1 1 1 128 MET N 119.799 . 120.1 3.88 9.3816e-01 5396 1 1 1 1 138 LYS H 8.544 . 8.22 0.64 6.1268e-01 5396 1 1 1 1 138 LYS HA 3.595 . 4.28 0.45 1.2795e-01 5396 1 1 1 1 138 LYS HB2 -0.766 M 1.79 0.25 1.5482e-24 5396 1 1 1 1 138 LYS HB3 1.101 . 1.78 0.26 9.0136e-03 5396 1 1 1 1 138 LYS HG2 0.583 . 1.38 0.27 3.1587e-03 5396 1 1 1 1 138 LYS HG3 0.103 S 1.37 0.29 1.2484e-05 5396 1 1 1 1 138 LYS HD2 0.103 M 1.61 0.25 1.6600e-09 5396 1 1 1 1 138 LYS HD3 0.919 . 1.61 0.25 5.7098e-03 5396 1 1 1 1 138 LYS HE2 2.514 . 2.93 0.2 3.7526e-02 5396 1 1 1 1 138 LYS HE3 2.625 . 2.93 0.2 1.2726e-01 5396 1 1 1 1 138 LYS N 131.218 . 121.16 4.11 1.4397e-02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5396 _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 5396 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 5396 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5396 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5396 _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_