data_AVS_bmrb_pdb_report_4602 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4602 _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 4602 1 1 1 1 12 ILE Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HB > HG2" 0.9950 4602 1 1 1 1 25 LEU Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 4602 1 1 1 1 39 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HB2" 0.9986 4602 1 1 1 1 39 HIS . . . . . . "HA > HB2" 0.9926 4602 1 1 1 1 39 HIS . . . . . . "HA > HB3" 0.9952 4602 1 1 1 1 40 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4602 1 1 1 1 41 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4602 1 1 1 1 63 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9926 4602 1 1 1 1 63 HIS . . . . . . "HA > HB3" 0.9952 4602 1 1 1 1 64 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4602 1 1 1 1 76 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 4602 1 1 1 1 80 HIS Anomalous Indeterminable Consistent Consistent Indeterminable Anomalous . . 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 4602 1 1 1 1 12 ILE H 8.45 . 8.26 0.71 7.8900e-01 4602 1 1 1 1 12 ILE HA 3.54 . 4.2 0.56 2.3857e-01 4602 1 1 1 1 12 ILE HB 1.76 . 1.8 0.31 8.9733e-01 4602 1 1 1 1 12 ILE HG2 1.99 M 0.8 0.29 4.0704e-05 4602 1 1 1 1 12 ILE HG12 0.66 . 1.3 0.4 1.0960e-01 4602 1 1 1 1 12 ILE HG13 0.66 . 1.24 0.4 1.4706e-01 4602 1 1 1 1 12 ILE N 128.5 . 121.6 4.72 1.4378e-01 4602 1 1 1 1 25 LEU H 8.30 . 8.22 0.65 9.0205e-01 4602 1 1 1 1 25 LEU HA 4.35 . 4.32 0.47 9.4911e-01 4602 1 1 1 1 25 LEU HB2 1.24 . 1.63 0.34 2.5136e-01 4602 1 1 1 1 25 LEU HB3 0.09 S 1.57 0.36 3.9376e-05 4602 1 1 1 1 25 LEU HG -0.22 S 1.54 0.33 9.6426e-08 4602 1 1 1 1 25 LEU HD1 -2.17 M 0.77 0.27 1.3022e-27 4602 1 1 1 1 25 LEU HD2 -0.90 S 0.76 0.28 3.0558e-09 4602 1 1 1 1 25 LEU N 128.9 . 121.98 4.07 8.9085e-02 4602 1 1 1 1 39 HIS H 9.06 . 8.25 0.74 2.7369e-01 4602 1 1 1 1 39 HIS HA 6.81 S 4.62 0.51 1.7539e-05 4602 1 1 1 1 39 HIS HB2 16.61 M 3.12 0.43 0.0000e+00 4602 1 1 1 1 39 HIS HB3 7.42 S 3.11 0.45 9.9155e-22 4602 1 1 1 1 39 HIS HD1 13.1 . 10.14 3.5 3.9771e-01 4602 1 1 1 1 40 PRO HA 4.06 . 4.41 0.36 3.3094e-01 4602 1 1 1 1 40 PRO HB2 0.61 S 2.05 0.39 2.2223e-04 4602 1 1 1 1 40 PRO HB3 -3.41 M 2.05 0.39 1.5587e-44 4602 1 1 1 1 40 PRO HG2 1.20 . 1.93 0.36 4.2583e-02 4602 1 1 1 1 40 PRO HG3 -0.62 S 1.92 0.37 6.6554e-12 4602 1 1 1 1 41 GLY HA2 6.15 S 3.95 0.4 3.7979e-08 4602 1 1 1 1 41 GLY HA3 6.15 M 3.93 0.4 2.8567e-08 4602 1 1 1 1 63 HIS H 11.45 M 8.25 0.74 1.5300e-05 4602 1 1 1 1 63 HIS HA 7.54 S 4.62 0.51 1.0314e-08 4602 1 1 1 1 63 HIS HB2 10.45 M 3.12 0.43 3.7103e-65 4602 1 1 1 1 63 HIS HB3 10.01 M 3.11 0.45 4.5787e-53 4602 1 1 1 1 63 HIS HD2 13 M 7.08 0.5 2.4245e-32 4602 1 1 1 1 63 HIS HE1 -14.0 M 8.08 0.57 0.0000e+00 4602 1 1 1 1 64 SER H 11.80 M 8.29 0.62 1.5024e-08 4602 1 1 1 1 64 SER HA 4.98 . 4.51 0.43 2.7438e-01 4602 1 1 1 1 64 SER HB2 4.52 . 3.88 0.29 2.7321e-02 4602 1 1 1 1 64 SER HB3 4.21 . 3.87 0.31 2.7274e-01 4602 1 1 1 1 76 ILE H 8.59 . 8.26 0.71 6.4208e-01 4602 1 1 1 1 76 ILE HA 4.15 . 4.2 0.56 9.2886e-01 4602 1 1 1 1 76 ILE HB 1.72 . 1.8 0.31 7.9636e-01 4602 1 1 1 1 76 ILE HG2 0.10 . 0.8 0.29 1.5787e-02 4602 1 1 1 1 76 ILE HG12 -0.15 S 1.3 0.4 2.8896e-04 4602 1 1 1 1 76 ILE HG13 0.66 . 1.24 0.4 1.4706e-01 4602 1 1 1 1 76 ILE HD1 -1.21 M 0.7 0.3 1.9318e-10 4602 1 1 1 1 76 ILE N 127.3 . 121.6 4.72 2.2719e-01 4602 1 1 1 1 80 HIS H 9.00 . 8.25 0.74 3.1082e-01 4602 1 1 1 1 80 HIS HA 3.73 . 4.62 0.51 8.0968e-02 4602 1 1 1 1 80 HIS HB2 2.81 . 3.12 0.43 4.7095e-01 4602 1 1 1 1 80 HIS HB3 2.53 . 3.11 0.45 1.9744e-01 4602 1 1 1 1 80 HIS HD2 6.95 . 7.08 0.5 7.9486e-01 4602 1 1 1 1 80 HIS HE1 7.39 . 8.08 0.57 2.2608e-01 4602 1 1 1 1 80 HIS N 137.8 M 119.44 4.52 4.8665e-05 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4602 _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 4602 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 4602 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4602 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4602 _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_