data_AVS_bmrb_pdb_report_5299 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5299 _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 5299 1 1 1 1 22 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5299 1 1 1 1 40 LYS Anomalous Suspicious Consistent Anomalous Suspicious Consistent . . 5299 1 1 1 1 63 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5299 1 1 1 1 93 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5299 1 1 1 1 120 ILE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HB > HG2" 0.9950 5299 1 1 1 1 120 ILE . . . . . . "HB > HD1" 0.9941 5299 1 1 1 1 146 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5299 1 1 1 1 151 LYS Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CB > CG" 0.9963 5299 1 1 1 1 9 GLN Anomalous Consistent Consistent Consistent Anomalous 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 5299 1 1 1 1 22 SER C 174.520 . 174.53 1.73 9.9539e-01 5299 1 1 1 1 22 SER CA 63.500 . 58.57 2.12 2.0047e-02 5299 1 1 1 1 22 SER H 7.800 . 8.29 0.62 4.2934e-01 5299 1 1 1 1 22 SER HA 4.170 . 4.51 0.43 4.2912e-01 5299 1 1 1 1 22 SER HB2 5.180 M 3.88 0.29 7.3684e-06 5299 1 1 1 1 22 SER N 111.140 . 116.3 3.95 1.9144e-01 5299 1 1 1 1 40 LYS C 175.380 . 176.46 2.05 5.9831e-01 5299 1 1 1 1 40 LYS CA 55.522 . 56.84 2.25 5.5802e-01 5299 1 1 1 1 40 LYS CB 33.899 . 32.83 1.88 5.6962e-01 5299 1 1 1 1 40 LYS CD 22.330 S 28.78 1.39 3.4792e-06 5299 1 1 1 1 40 LYS H 8.635 . 8.22 0.64 5.1670e-01 5299 1 1 1 1 40 LYS HA 3.900 . 4.28 0.45 3.9842e-01 5299 1 1 1 1 40 LYS HB2 1.880 . 1.79 0.25 7.1885e-01 5299 1 1 1 1 40 LYS HD2 -0.610 M 1.61 0.25 6.6860e-19 5299 1 1 1 1 40 LYS N 126.777 . 121.16 4.11 1.7173e-01 5299 1 1 1 1 63 GLN C 179.020 . 176.39 1.96 1.7965e-01 5299 1 1 1 1 63 GLN CA 57.191 . 56.62 2.19 7.9430e-01 5299 1 1 1 1 63 GLN CB 28.138 . 29.1 1.97 6.2532e-01 5299 1 1 1 1 63 GLN H 7.537 . 8.22 0.62 2.7063e-01 5299 1 1 1 1 63 GLN HA 3.640 . 4.28 0.44 1.4579e-01 5299 1 1 1 1 63 GLN HB2 1.210 . 2.05 0.28 2.6998e-03 5299 1 1 1 1 63 GLN HG2 0.130 S 2.32 0.29 4.2953e-14 5299 1 1 1 1 63 GLN HE21 4.850 M 7.17 0.46 4.5714e-07 5299 1 1 1 1 63 GLN HE22 6.690 . 7.07 0.49 4.3804e-01 5299 1 1 1 1 63 GLN N 119.025 . 119.92 4.01 8.2339e-01 5299 1 1 1 1 63 GLN NE2 113.830 . 111.81 2.2 3.5852e-01 5299 1 1 1 1 93 GLN CA 55.330 . 56.62 2.19 5.5583e-01 5299 1 1 1 1 93 GLN CB 32.550 . 29.1 1.97 7.9900e-02 5299 1 1 1 1 93 GLN H 8.910 . 8.22 0.62 2.6575e-01 5299 1 1 1 1 93 GLN HA 5.140 . 4.28 0.44 5.0637e-02 5299 1 1 1 1 93 GLN HB2 1.870 . 2.05 0.28 5.2032e-01 5299 1 1 1 1 93 GLN HG2 2.220 . 2.32 0.29 7.3022e-01 5299 1 1 1 1 93 GLN HE21 7.140 . 7.17 0.46 9.4800e-01 5299 1 1 1 1 93 GLN HE22 9.180 M 7.07 0.49 1.6614e-05 5299 1 1 1 1 93 GLN N 123.390 . 119.92 4.01 3.8685e-01 5299 1 1 1 1 93 GLN NE2 118.040 . 111.81 2.2 4.6284e-03 5299 1 1 1 1 120 ILE C 178.360 . 175.82 1.95 1.9272e-01 5299 1 1 1 1 120 ILE CA 66.407 . 61.59 2.78 8.3143e-02 5299 1 1 1 1 120 ILE CB 36.791 . 38.58 2.09 3.9201e-01 5299 1 1 1 1 120 ILE CG2 16.640 . 17.36 1.6 6.5271e-01 5299 1 1 1 1 120 ILE CD1 14.700 . 13.41 1.91 4.9943e-01 5299 1 1 1 1 120 ILE H 8.198 . 8.26 0.71 9.3041e-01 5299 1 1 1 1 120 ILE HA 3.760 . 4.2 0.56 4.3204e-01 5299 1 1 1 1 120 ILE HB -1.280 M 1.8 0.31 2.9176e-23 5299 1 1 1 1 120 ILE HG2 -0.120 . 0.8 0.29 1.5118e-03 5299 1 1 1 1 120 ILE HG12 0.960 . 1.3 0.4 3.9533e-01 5299 1 1 1 1 120 ILE HG13 1.150 . 1.24 0.4 8.2198e-01 5299 1 1 1 1 120 ILE HD1 0.240 . 0.7 0.3 1.2519e-01 5299 1 1 1 1 120 ILE N 121.511 . 121.6 4.72 9.8496e-01 5299 1 1 1 1 146 LEU C 178.400 . 176.97 2.09 4.9384e-01 5299 1 1 1 1 146 LEU CA 52.487 . 55.65 2.21 1.5237e-01 5299 1 1 1 1 146 LEU CB 46.081 . 42.37 1.86 4.6025e-02 5299 1 1 1 1 146 LEU CD1 26.080 . 24.73 1.71 4.2984e-01 5299 1 1 1 1 146 LEU CD2 24.790 . 24.1 1.78 6.9828e-01 5299 1 1 1 1 146 LEU H 9.553 . 8.22 0.65 4.0289e-02 5299 1 1 1 1 146 LEU HA 6.220 M 4.32 0.47 5.2872e-05 5299 1 1 1 1 146 LEU HD1 0.690 . 0.77 0.27 7.6700e-01 5299 1 1 1 1 146 LEU HD2 0.870 . 0.76 0.28 6.9442e-01 5299 1 1 1 1 146 LEU N 122.990 . 121.98 4.07 8.0401e-01 5299 1 1 1 1 151 LYS C 176.590 . 176.46 2.05 9.4944e-01 5299 1 1 1 1 151 LYS CA 55.241 . 56.84 2.25 4.7729e-01 5299 1 1 1 1 151 LYS CB 32.886 . 32.83 1.88 9.7624e-01 5299 1 1 1 1 151 LYS CG 36.220 M 24.91 1.31 5.9457e-18 5299 1 1 1 1 151 LYS H 8.191 . 8.22 0.64 9.6386e-01 5299 1 1 1 1 151 LYS HA 4.410 . 4.28 0.45 7.7267e-01 5299 1 1 1 1 151 LYS HB2 1.530 . 1.79 0.25 2.9834e-01 5299 1 1 1 1 151 LYS HG2 1.340 . 1.38 0.27 8.8223e-01 5299 1 1 1 1 151 LYS N 121.030 . 121.16 4.11 9.7477e-01 5299 1 1 1 1 9 GLN CA 62.630 M 56.62 2.19 6.0642e-03 5299 1 1 1 1 9 GLN H 8.400 . 8.22 0.62 7.7157e-01 5299 1 1 1 1 9 GLN HA 4.270 . 4.28 0.44 9.8187e-01 5299 1 1 1 1 9 GLN HB2 1.790 . 2.05 0.28 3.5311e-01 5299 1 1 1 1 9 GLN HG2 2.250 . 2.32 0.29 8.0926e-01 5299 1 1 1 1 9 GLN HG3 2.000 . 2.32 0.29 2.6983e-01 5299 1 1 1 1 9 GLN N 121.720 . 119.92 4.01 6.5352e-01 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score 5299 1 1 1 1 22 SER PRO 0.3 5299 1 1 1 1 22 SER VAL 0.24 5299 1 1 1 1 22 SER THR 0.2 5299 1 1 1 1 22 SER ILE 0.16 5299 1 1 1 1 22 SER CYS 0.02 5299 1 1 1 1 22 SER PHE 0.01 5299 1 1 1 1 22 SER TYR 0.01 5299 1 1 1 1 40 LYS CYS 0.55 5299 1 1 1 1 40 LYS MET 0.3 5299 1 1 1 1 40 LYS VAL 0.07 5299 1 1 1 1 40 LYS ALA 0.06 5299 1 1 1 1 63 GLN LYS 0.14 5299 1 1 1 1 63 GLN ARG 0.14 5299 1 1 1 1 63 GLN GLN 0.14 5299 1 1 1 1 63 GLN CYS 0.11 5299 1 1 1 1 63 GLN HIS 0.11 5299 1 1 1 1 63 GLN TRP 0.1 5299 1 1 1 1 63 GLN GLU 0.09 5299 1 1 1 1 63 GLN LEU 0.07 5299 1 1 1 1 63 GLN ILE 0.04 5299 1 1 1 1 63 GLN MET 0.01 5299 1 1 1 1 93 GLN MET 0.21 5299 1 1 1 1 93 GLN CYS 0.18 5299 1 1 1 1 93 GLN LYS 0.18 5299 1 1 1 1 93 GLN ARG 0.1 5299 1 1 1 1 93 GLN HIS 0.1 5299 1 1 1 1 93 GLN TRP 0.08 5299 1 1 1 1 93 GLN GLU 0.05 5299 1 1 1 1 93 GLN GLN 0.04 5299 1 1 1 1 93 GLN VAL 0.01 5299 1 1 1 1 120 ILE ILE 0.92 5299 1 1 1 1 120 ILE CYS 0.07 5299 1 1 1 1 146 LEU GLY 0.64 5299 1 1 1 1 146 LEU CYS 0.18 5299 1 1 1 1 146 LEU LEU 0.15 5299 1 1 1 1 151 LYS CYS 0.49 5299 1 1 1 1 151 LYS MET 0.27 5299 1 1 1 1 151 LYS GLU 0.21 5299 1 1 1 1 151 LYS GLN 0.01 5299 1 1 1 1 9 GLN VAL 0.23 5299 1 1 1 1 9 GLN THR 0.2 5299 1 1 1 1 9 GLN ILE 0.17 5299 1 1 1 1 9 GLN PRO 0.16 5299 1 1 1 1 9 GLN SER 0.11 5299 1 1 1 1 9 GLN CYS 0.03 5299 1 1 1 1 9 GLN PHE 0.02 5299 1 1 1 1 9 GLN TYR 0.01 5299 1 1 1 1 9 GLN TRP 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5299 _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 5299 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 5299 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5299 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5299 _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_