data_AVS_bmrb_pdb_report_11300 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11300 _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 42 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE2 > HB2" 0.9970 11300 1 1 1 1 42 LYS . . . . . . "HE3 > HB2" 0.9970 11300 1 1 1 1 42 LYS . . . . . . "HE2 > HB3" 0.9957 11300 1 1 1 1 42 LYS . . . . . . "HE3 > HB3" 0.9974 11300 1 1 1 1 42 LYS . . . . . . "HE3 > HG2" 0.9993 11300 1 1 1 1 42 LYS . . . . . . "HE2 > HD2" 0.9981 11300 1 1 1 1 42 LYS . . . . . . "HE3 > HD2" 0.9989 11300 1 1 1 1 50 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 11300 1 1 1 1 50 ARG . . . . . . "HD3 > HB3" 0.9958 11300 1 1 1 1 51 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11300 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 42 LYS C 175.501 . 176.46 2.05 6.3992e-01 11300 1 1 1 1 42 LYS CA 52.712 . 56.84 2.25 6.6555e-02 11300 1 1 1 1 42 LYS CB 36.288 . 32.83 1.88 6.5862e-02 11300 1 1 1 1 42 LYS CG 23.928 . 24.91 1.31 4.5348e-01 11300 1 1 1 1 42 LYS CD 28.833 . 28.78 1.39 9.6958e-01 11300 1 1 1 1 42 LYS CE 40.985 . 41.78 0.98 4.1724e-01 11300 1 1 1 1 42 LYS H 7.594 . 8.22 0.64 3.2801e-01 11300 1 1 1 1 42 LYS HA 4.943 . 4.28 0.45 1.4066e-01 11300 1 1 1 1 42 LYS HB2 1.636 . 1.79 0.25 5.3789e-01 11300 1 1 1 1 42 LYS HB3 1.489 . 1.78 0.26 2.6304e-01 11300 1 1 1 1 42 LYS HG2 0.891 . 1.38 0.27 7.0124e-02 11300 1 1 1 1 42 LYS HG3 0.365 S 1.37 0.29 5.2921e-04 11300 1 1 1 1 42 LYS HD2 1.324 . 1.61 0.25 2.5262e-01 11300 1 1 1 1 42 LYS HD3 0.584 S 1.61 0.25 4.0607e-05 11300 1 1 1 1 42 LYS HE2 1.185 A 2.93 0.2 2.6618e-18 11300 1 1 1 1 42 LYS HE3 0.776 A 2.93 0.2 4.7700e-27 11300 1 1 1 1 42 LYS N 116.889 . 121.16 4.11 2.9872e-01 11300 1 1 1 1 50 ARG C 178.767 . 176.49 2.16 2.9181e-01 11300 1 1 1 1 50 ARG CA 57.240 . 56.95 2.41 9.0422e-01 11300 1 1 1 1 50 ARG CB 30.434 . 30.66 1.77 8.9840e-01 11300 1 1 1 1 50 ARG CG 23.664 . 27.31 1.65 2.7126e-02 11300 1 1 1 1 50 ARG CD 42.988 . 43.1 1.1 9.1890e-01 11300 1 1 1 1 50 ARG H 7.883 . 8.24 0.6 5.5184e-01 11300 1 1 1 1 50 ARG HA 3.778 . 4.27 0.44 2.6349e-01 11300 1 1 1 1 50 ARG HB2 1.405 . 1.79 0.28 1.6913e-01 11300 1 1 1 1 50 ARG HB3 1.024 . 1.78 0.28 6.9339e-03 11300 1 1 1 1 50 ARG HG2 0.700 . 1.58 0.27 1.1170e-03 11300 1 1 1 1 50 ARG HG3 -0.530 A 1.58 0.27 5.5044e-15 11300 1 1 1 1 50 ARG HD2 2.590 . 3.13 0.23 1.8883e-02 11300 1 1 1 1 50 ARG HD3 0.899 A 3.13 0.22 3.6370e-24 11300 1 1 1 1 50 ARG HE 8.407 . 7.32 0.52 3.6583e-02 11300 1 1 1 1 50 ARG N 118.006 . 120.61 3.9 5.0433e-01 11300 1 1 1 1 50 ARG NE 85.469 . 89.8 12.83 7.3569e-01 11300 1 1 1 1 51 TRP CA 61.091 . 57.71 2.65 2.0201e-01 11300 1 1 1 1 51 TRP CB 29.780 . 30.16 2.19 8.6225e-01 11300 1 1 1 1 51 TRP CD1 127.092 . 126.16 1.76 5.9643e-01 11300 1 1 1 1 51 TRP CE3 120.413 . 120.38 1.5 9.8245e-01 11300 1 1 1 1 51 TRP CZ2 114.496 . 114.19 1.09 7.7891e-01 11300 1 1 1 1 51 TRP CZ3 121.461 . 121.57 1.76 9.5062e-01 11300 1 1 1 1 51 TRP CH2 124.757 . 123.75 1.34 4.5236e-01 11300 1 1 1 1 51 TRP H 7.930 . 8.35 0.84 6.1707e-01 11300 1 1 1 1 51 TRP HA 4.145 . 4.74 0.55 2.7933e-01 11300 1 1 1 1 51 TRP HB2 3.159 . 3.22 0.36 8.6545e-01 11300 1 1 1 1 51 TRP HB3 3.159 . 3.18 0.36 9.5348e-01 11300 1 1 1 1 51 TRP HD1 5.257 A 7.16 0.34 2.1802e-08 11300 1 1 1 1 51 TRP HE1 10.033 . 10.13 0.53 8.5478e-01 11300 1 1 1 1 51 TRP HE3 7.204 . 7.17 1.03 9.7367e-01 11300 1 1 1 1 51 TRP HZ2 7.390 . 7.14 0.89 7.7879e-01 11300 1 1 1 1 51 TRP HZ3 6.890 . 6.68 1.02 8.3688e-01 11300 1 1 1 1 51 TRP HH2 7.175 . 6.82 0.94 7.0568e-01 11300 1 1 1 1 51 TRP N 117.423 . 121.87 4.58 3.3157e-01 11300 1 1 1 1 51 TRP NE1 128.994 . 129.48 2.56 8.4943e-01 11300 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 42 LYS CYS 0.63 11300 1 1 1 1 42 LYS LYS 0.27 11300 1 1 1 1 42 LYS ALA 0.04 11300 1 1 1 1 42 LYS ARG 0.02 11300 1 1 1 1 42 LYS MET 0.01 11300 1 1 1 1 50 ARG CYS 0.49 11300 1 1 1 1 50 ARG LYS 0.24 11300 1 1 1 1 50 ARG ARG 0.16 11300 1 1 1 1 50 ARG GLY 0.05 11300 1 1 1 1 50 ARG LEU 0.03 11300 1 1 1 1 51 TRP TRP 0.64 11300 1 1 1 1 51 TRP CYS 0.34 11300 1 1 1 1 51 TRP HIS 0.01 11300 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11300 _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.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 11300 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11300 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11300 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11300 _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_