data_AVS_bmrb_pdb_report_25153 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25153 _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 5 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25153 1 1 1 1 22 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 25153 1 1 1 1 56 TRP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9942 25153 1 1 1 1 142 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25153 1 1 1 2 1 FMN UNSUPPORTED . . . . . . . 25153 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 5 LEU C 175.952 . 176.99 1.98 6.0011e-01 25153 1 1 1 1 5 LEU CA 53.450 . 55.62 2.13 3.0831e-01 25153 1 1 1 1 5 LEU CB 44.592 . 42.31 1.88 2.2481e-01 25153 1 1 1 1 5 LEU CG 27.530 . 26.78 1.1 4.9535e-01 25153 1 1 1 1 5 LEU CD1 24.700 . 24.72 1.59 9.8996e-01 25153 1 1 1 1 5 LEU H 8.928 . 8.23 0.65 2.8289e-01 25153 1 1 1 1 5 LEU HA 6.402 A 4.32 0.47 9.4326e-06 25153 1 1 1 1 5 LEU HB2 1.793 . 1.61 0.34 5.9041e-01 25153 1 1 1 1 5 LEU HB3 1.168 . 1.52 0.36 3.2818e-01 25153 1 1 1 1 5 LEU HG 0.914 . 1.51 0.33 7.0909e-02 25153 1 1 1 1 5 LEU HD11 1.178 . 0.75 0.28 1.2637e-01 25153 1 1 1 1 5 LEU HD12 1.178 . 0.75 0.28 1.2637e-01 25153 1 1 1 1 5 LEU HD13 1.178 . 0.75 0.28 1.2637e-01 25153 1 1 1 1 5 LEU N 131.030 . 121.86 3.9 1.8709e-02 25153 1 1 1 1 22 ARG C 177.320 . 176.41 2.03 6.5395e-01 25153 1 1 1 1 22 ARG CA 59.720 . 56.77 2.31 2.0158e-01 25153 1 1 1 1 22 ARG CB 28.932 . 30.7 1.83 3.3398e-01 25153 1 1 1 1 22 ARG CG 26.570 . 27.21 1.2 5.9380e-01 25153 1 1 1 1 22 ARG CD 43.600 . 43.16 0.88 6.1707e-01 25153 1 1 1 1 22 ARG H 8.187 . 8.24 0.61 9.3076e-01 25153 1 1 1 1 22 ARG HA 3.555 . 4.3 0.46 1.0533e-01 25153 1 1 1 1 22 ARG HB2 2.132 . 1.79 0.27 2.0527e-01 25153 1 1 1 1 22 ARG HB3 1.558 . 1.76 0.28 4.7065e-01 25153 1 1 1 1 22 ARG HG2 1.725 . 1.57 0.27 5.6592e-01 25153 1 1 1 1 22 ARG HG3 1.380 . 1.54 0.29 5.8114e-01 25153 1 1 1 1 22 ARG HD2 3.136 . 3.12 0.24 9.4685e-01 25153 1 1 1 1 22 ARG HD3 3.176 . 3.1 0.26 7.7005e-01 25153 1 1 1 1 22 ARG HE 7.158 . 7.4 0.63 7.0088e-01 25153 1 1 1 1 22 ARG N 119.720 . 120.8 3.68 7.6916e-01 25153 1 1 1 1 22 ARG NE 116.650 A 84.63 1.68 5.4771e-81 25153 1 1 1 1 56 TRP C 172.890 . 176.12 2.01 1.0806e-01 25153 1 1 1 1 56 TRP CA 56.650 . 57.66 2.58 6.9545e-01 25153 1 1 1 1 56 TRP CB 33.000 . 30.01 2.01 1.3687e-01 25153 1 1 1 1 56 TRP CD1 121.340 . 126.51 1.83 4.7260e-03 25153 1 1 1 1 56 TRP CZ2 116.800 . 114.26 1.12 2.3338e-02 25153 1 1 1 1 56 TRP CZ3 122.150 . 121.35 1.53 6.0106e-01 25153 1 1 1 1 56 TRP CH2 124.930 . 123.86 1.42 4.5114e-01 25153 1 1 1 1 56 TRP H 8.450 . 8.29 0.79 8.3950e-01 25153 1 1 1 1 56 TRP HA 2.715 S 4.68 0.53 2.0928e-04 25153 1 1 1 1 56 TRP HB2 2.894 . 3.19 0.35 3.9771e-01 25153 1 1 1 1 56 TRP HB3 1.996 . 3.12 0.36 1.7949e-03 25153 1 1 1 1 56 TRP HD1 6.348 . 7.14 0.36 2.7807e-02 25153 1 1 1 1 56 TRP HE3 11.362 A 7.31 0.41 4.9369e-23 25153 1 1 1 1 56 TRP HZ2 8.252 . 7.28 0.33 3.2248e-03 25153 1 1 1 1 56 TRP HZ3 6.995 . 6.86 0.4 7.3574e-01 25153 1 1 1 1 56 TRP HH2 7.312 . 6.98 0.39 3.9461e-01 25153 1 1 1 1 56 TRP N 130.044 . 121.68 4.18 4.5397e-02 25153 1 1 1 1 56 TRP NE1 131.044 . 129.32 2.11 4.1389e-01 25153 1 1 1 1 142 LEU C 173.640 . 176.99 1.98 9.0661e-02 25153 1 1 1 1 142 LEU CA 55.920 . 55.62 2.13 8.8799e-01 25153 1 1 1 1 142 LEU CB 37.550 . 42.31 1.88 1.1344e-02 25153 1 1 1 1 142 LEU CG 24.750 . 26.78 1.1 6.4972e-02 25153 1 1 1 1 142 LEU CD1 20.120 . 24.72 1.59 3.8148e-03 25153 1 1 1 1 142 LEU H 7.517 . 8.23 0.65 2.7268e-01 25153 1 1 1 1 142 LEU HA 2.975 . 4.32 0.47 4.2137e-03 25153 1 1 1 1 142 LEU HB2 0.053 S 1.61 0.34 4.6629e-06 25153 1 1 1 1 142 LEU HB3 -1.666 A 1.52 0.36 8.7519e-19 25153 1 1 1 1 142 LEU HG -0.258 S 1.51 0.33 8.4346e-08 25153 1 1 1 1 142 LEU HD11 -0.877 S 0.75 0.28 6.2207e-09 25153 1 1 1 1 142 LEU HD12 -0.877 S 0.75 0.28 6.2207e-09 25153 1 1 1 1 142 LEU HD13 -0.877 S 0.75 0.28 6.2207e-09 25153 1 1 1 1 142 LEU N 117.863 . 121.86 3.9 3.0542e-01 25153 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 5 LEU GLY 0.4 25153 1 1 1 1 5 LEU LEU 0.39 25153 1 1 1 1 5 LEU CYS 0.17 25153 1 1 1 1 5 LEU ARG 0.01 25153 1 1 1 1 22 ARG CYS 0.46 25153 1 1 1 1 22 ARG ARG 0.33 25153 1 1 1 1 22 ARG GLY 0.11 25153 1 1 1 1 22 ARG LYS 0.05 25153 1 1 1 1 22 ARG LEU 0.03 25153 1 1 1 1 56 TRP CYS 0.98 25153 1 1 1 1 56 TRP TRP 0.01 25153 1 1 1 1 142 LEU CYS 0.61 25153 1 1 1 1 142 LEU ALA 0.35 25153 1 1 1 1 142 LEU ILE 0.02 25153 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25153 _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 25153 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25153 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25153 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25153 _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_