data_AVS_bmrb_pdb_report_15877 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15877 _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 22 ARG Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15877 1 1 1 1 25 ARG Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15877 1 1 1 1 38 ARG Anomalous Suspicious Suspicious Suspicious Anomalous Consistent "HA > HD2" 0.9912 15877 1 1 1 1 52 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15877 1 1 1 1 70 ARG Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15877 1 1 1 1 73 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15877 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 22 ARG C 180.178 . 176.49 2.16 8.7746e-02 15877 1 1 1 1 22 ARG CA 59.821 . 56.95 2.41 2.3354e-01 15877 1 1 1 1 22 ARG CB 30.164 . 30.66 1.77 7.7930e-01 15877 1 1 1 1 22 ARG CG 27.235 . 27.31 1.65 9.6375e-01 15877 1 1 1 1 22 ARG CD 43.035 . 43.1 1.1 9.5288e-01 15877 1 1 1 1 22 ARG CZ 175.501 A 159.01 0.87 4.0024e-80 15877 1 1 1 1 22 ARG H 8.313 . 8.24 0.6 9.0316e-01 15877 1 1 1 1 22 ARG HA 3.825 . 4.27 0.44 3.1184e-01 15877 1 1 1 1 22 ARG HB2 1.901 . 1.79 0.28 6.9179e-01 15877 1 1 1 1 22 ARG HB3 1.947 . 1.78 0.28 5.5089e-01 15877 1 1 1 1 22 ARG HG2 1.510 . 1.58 0.27 7.9544e-01 15877 1 1 1 1 22 ARG HG3 1.698 . 1.58 0.27 6.6208e-01 15877 1 1 1 1 22 ARG HD2 3.069 . 3.13 0.23 7.9084e-01 15877 1 1 1 1 22 ARG HD3 3.283 . 3.13 0.22 4.8677e-01 15877 1 1 1 1 22 ARG HE 7.941 . 7.32 0.52 2.3239e-01 15877 1 1 1 1 22 ARG N 120.772 . 120.61 3.9 9.6687e-01 15877 1 1 1 1 22 ARG NE 118.975 . 89.8 12.83 2.2968e-02 15877 1 1 1 1 25 ARG C 178.479 . 176.49 2.16 3.5714e-01 15877 1 1 1 1 25 ARG CA 57.337 . 56.95 2.41 8.7242e-01 15877 1 1 1 1 25 ARG CB 28.663 . 30.66 1.77 2.5921e-01 15877 1 1 1 1 25 ARG CG 27.046 . 27.31 1.65 8.7288e-01 15877 1 1 1 1 25 ARG CD 42.396 . 43.1 1.1 5.2217e-01 15877 1 1 1 1 25 ARG CZ 175.778 A 159.01 0.87 8.9553e-83 15877 1 1 1 1 25 ARG H 8.339 . 8.24 0.6 8.6894e-01 15877 1 1 1 1 25 ARG HA 3.973 . 4.27 0.44 4.9968e-01 15877 1 1 1 1 25 ARG HB2 1.775 . 1.79 0.28 9.5728e-01 15877 1 1 1 1 25 ARG HB3 1.925 . 1.78 0.28 6.0456e-01 15877 1 1 1 1 25 ARG HG2 1.636 . 1.58 0.27 8.3569e-01 15877 1 1 1 1 25 ARG HG3 1.780 . 1.58 0.27 4.5885e-01 15877 1 1 1 1 25 ARG HD2 3.019 . 3.13 0.23 6.2937e-01 15877 1 1 1 1 25 ARG HD3 3.264 . 3.13 0.22 5.4246e-01 15877 1 1 1 1 25 ARG HE 7.271 . 7.32 0.52 9.2493e-01 15877 1 1 1 1 25 ARG N 121.816 . 120.61 3.9 7.5715e-01 15877 1 1 1 1 25 ARG NE 119.159 . 89.8 12.83 2.2120e-02 15877 1 1 1 1 38 ARG C 176.165 . 176.49 2.16 8.8040e-01 15877 1 1 1 1 38 ARG CA 56.235 . 56.95 2.41 7.6671e-01 15877 1 1 1 1 38 ARG CB 31.328 . 30.66 1.77 7.0588e-01 15877 1 1 1 1 38 ARG CG 26.579 . 27.31 1.65 6.5774e-01 15877 1 1 1 1 38 ARG CD 44.211 . 43.1 1.1 3.1250e-01 15877 1 1 1 1 38 ARG CZ 175.847 A 159.01 0.87 1.9279e-83 15877 1 1 1 1 38 ARG H 8.891 . 8.24 0.6 2.7792e-01 15877 1 1 1 1 38 ARG HA 2.755 S 4.27 0.44 5.7491e-04 15877 1 1 1 1 38 ARG HB2 1.562 . 1.79 0.28 4.1548e-01 15877 1 1 1 1 38 ARG HB3 1.807 . 1.78 0.28 9.2318e-01 15877 1 1 1 1 38 ARG HG2 1.106 . 1.58 0.27 7.9164e-02 15877 1 1 1 1 38 ARG HG3 1.875 . 1.58 0.27 2.7457e-01 15877 1 1 1 1 38 ARG HD2 2.869 . 3.13 0.23 2.5647e-01 15877 1 1 1 1 38 ARG HD3 3.084 . 3.13 0.22 8.3438e-01 15877 1 1 1 1 38 ARG HE 7.045 . 7.32 0.52 5.9691e-01 15877 1 1 1 1 38 ARG N 123.143 . 120.61 3.9 5.1602e-01 15877 1 1 1 1 38 ARG NE 119.076 . 89.8 12.83 2.2499e-02 15877 1 1 1 1 52 LYS C 175.417 . 176.46 2.05 6.1091e-01 15877 1 1 1 1 52 LYS CA 55.209 . 56.84 2.25 4.6852e-01 15877 1 1 1 1 52 LYS CB 33.309 . 32.83 1.88 7.9889e-01 15877 1 1 1 1 52 LYS CG 24.093 . 24.91 1.31 5.3285e-01 15877 1 1 1 1 52 LYS CD 29.562 . 28.78 1.39 5.7371e-01 15877 1 1 1 1 52 LYS CE 40.343 . 41.78 0.98 1.4256e-01 15877 1 1 1 1 52 LYS H 6.971 . 8.22 0.64 5.0990e-02 15877 1 1 1 1 52 LYS HA 4.443 . 4.28 0.45 7.1719e-01 15877 1 1 1 1 52 LYS HB2 0.857 S 1.79 0.25 1.8997e-04 15877 1 1 1 1 52 LYS HB3 0.968 . 1.78 0.26 1.7897e-03 15877 1 1 1 1 52 LYS HG2 0.335 S 1.38 0.27 1.0867e-04 15877 1 1 1 1 52 LYS HG3 0.645 . 1.37 0.29 1.2419e-02 15877 1 1 1 1 52 LYS HD2 0.841 . 1.61 0.25 2.0980e-03 15877 1 1 1 1 52 LYS HD3 0.873 . 1.61 0.25 3.1984e-03 15877 1 1 1 1 52 LYS HE2 1.159 A 2.93 0.2 8.3684e-19 15877 1 1 1 1 52 LYS HE3 1.234 A 2.93 0.2 2.2519e-17 15877 1 1 1 1 52 LYS N 120.227 . 121.16 4.11 8.2042e-01 15877 1 1 1 1 70 ARG C 180.253 . 176.49 2.16 8.1486e-02 15877 1 1 1 1 70 ARG CA 58.510 . 56.95 2.41 5.1744e-01 15877 1 1 1 1 70 ARG CB 29.587 . 30.66 1.77 5.4437e-01 15877 1 1 1 1 70 ARG CG 27.377 . 27.31 1.65 9.6761e-01 15877 1 1 1 1 70 ARG CD 43.297 . 43.1 1.1 8.5787e-01 15877 1 1 1 1 70 ARG CZ 175.209 A 159.01 0.87 2.2312e-77 15877 1 1 1 1 70 ARG H 7.492 . 8.24 0.6 2.1252e-01 15877 1 1 1 1 70 ARG HA 4.164 . 4.27 0.44 8.0963e-01 15877 1 1 1 1 70 ARG HB2 1.853 . 1.79 0.28 8.2198e-01 15877 1 1 1 1 70 ARG HB3 1.918 . 1.78 0.28 6.2211e-01 15877 1 1 1 1 70 ARG HG2 1.611 . 1.58 0.27 9.0859e-01 15877 1 1 1 1 70 ARG HG3 1.693 . 1.58 0.27 6.7557e-01 15877 1 1 1 1 70 ARG HD2 3.192 . 3.13 0.23 7.8749e-01 15877 1 1 1 1 70 ARG HD3 3.192 . 3.13 0.22 7.7808e-01 15877 1 1 1 1 70 ARG HE 6.936 . 7.32 0.52 4.6023e-01 15877 1 1 1 1 70 ARG N 116.411 . 120.61 3.9 2.8163e-01 15877 1 1 1 1 70 ARG NE 121.894 . 89.8 12.83 1.2368e-02 15877 1 1 1 1 73 GLN C 175.619 . 176.39 1.96 6.9405e-01 15877 1 1 1 1 73 GLN CA 56.273 . 56.62 2.19 8.7410e-01 15877 1 1 1 1 73 GLN CB 25.939 . 29.1 1.97 1.0859e-01 15877 1 1 1 1 73 GLN CG 34.286 . 33.72 1.1 6.0687e-01 15877 1 1 1 1 73 GLN CD 181.421 A 179.68 1.17 1.3674e-01 15877 1 1 1 1 73 GLN H 7.740 . 8.22 0.62 4.3882e-01 15877 1 1 1 1 73 GLN HA 3.853 . 4.28 0.44 3.3182e-01 15877 1 1 1 1 73 GLN HB2 2.171 . 2.05 0.28 6.6564e-01 15877 1 1 1 1 73 GLN HB3 2.232 . 2.04 0.29 5.0793e-01 15877 1 1 1 1 73 GLN HG2 2.241 . 2.32 0.29 7.8530e-01 15877 1 1 1 1 73 GLN HG3 2.241 . 2.32 0.29 7.8530e-01 15877 1 1 1 1 73 GLN HE21 6.819 . 7.17 0.46 4.4544e-01 15877 1 1 1 1 73 GLN HE22 7.563 . 7.07 0.49 3.1436e-01 15877 1 1 1 1 73 GLN N 114.737 . 119.92 4.01 1.9618e-01 15877 1 1 1 1 73 GLN NE2 112.127 . 111.81 2.2 8.8543e-01 15877 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 22 ARG GLY 0.88 15877 1 1 1 1 22 ARG ASP 0.1 15877 1 1 1 1 25 ARG ASP 0.72 15877 1 1 1 1 25 ARG GLY 0.15 15877 1 1 1 1 25 ARG ASN 0.12 15877 1 1 1 1 38 ARG GLY 0.84 15877 1 1 1 1 38 ARG ASP 0.13 15877 1 1 1 1 38 ARG ASN 0.01 15877 1 1 1 1 52 LYS LYS 0.79 15877 1 1 1 1 52 LYS MET 0.15 15877 1 1 1 1 52 LYS ARG 0.03 15877 1 1 1 1 52 LYS ALA 0.01 15877 1 1 1 1 70 ARG GLY 0.83 15877 1 1 1 1 70 ARG ASP 0.15 15877 1 1 1 1 70 ARG ASN 0.01 15877 1 1 1 1 73 GLN GLN 0.64 15877 1 1 1 1 73 GLN GLU 0.35 15877 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15877 _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 15877 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15877 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15877 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15877 _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_