data_AVS_bmrb_pdb_report_6912 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6912 _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 6912 1 1 1 1 2 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6912 1 1 1 1 4 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6912 1 1 1 1 27 ALA Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 6912 1 1 1 1 47 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6912 1 1 1 1 75 LEU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6912 1 1 1 1 82 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6912 1 1 1 1 86 LYS 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 6912 1 1 1 1 2 VAL C 167.5 M 175.69 2.03 5.4723e-05 6912 1 1 1 1 2 VAL CA 58.9 . 62.48 3.04 2.3894e-01 6912 1 1 1 1 2 VAL CB 30.2 . 32.66 1.91 1.9776e-01 6912 1 1 1 1 2 VAL CG1 18.4 . 21.38 1.53 5.1449e-02 6912 1 1 1 1 2 VAL CG2 18.4 . 21.31 1.76 9.8248e-02 6912 1 1 1 1 2 VAL H 8.65 . 8.29 0.71 6.1213e-01 6912 1 1 1 1 2 VAL HA 4.16 . 4.16 0.57 1.0000e+00 6912 1 1 1 1 2 VAL HB 1.86 . 1.99 0.33 6.9363e-01 6912 1 1 1 1 2 VAL HG1 0.62 . 0.84 0.27 4.1518e-01 6912 1 1 1 1 2 VAL HG2 0.72 . 0.83 0.29 7.0446e-01 6912 1 1 1 1 2 VAL N 124.9 . 121.02 4.96 4.3406e-01 6912 1 1 1 1 4 GLN C 169.6 M 176.39 1.96 5.3164e-04 6912 1 1 1 1 4 GLN CA 52.5 . 56.62 2.19 5.9934e-02 6912 1 1 1 1 4 GLN CB 27.0 . 29.1 1.97 2.8643e-01 6912 1 1 1 1 4 GLN CG 30.7 . 33.72 1.1 6.0427e-03 6912 1 1 1 1 4 GLN H 8.07 . 8.22 0.62 8.0883e-01 6912 1 1 1 1 4 GLN HA 4.91 . 4.28 0.44 1.5220e-01 6912 1 1 1 1 4 GLN HB2 2.05 . 2.05 0.28 1.0000e+00 6912 1 1 1 1 4 GLN HG2 2.61 . 2.32 0.29 3.1731e-01 6912 1 1 1 1 4 GLN HG3 2.40 . 2.32 0.29 7.8265e-01 6912 1 1 1 1 4 GLN HE21 7.75 . 7.17 0.46 2.0736e-01 6912 1 1 1 1 4 GLN HE22 7.42 . 7.07 0.49 4.7505e-01 6912 1 1 1 1 4 GLN N 127.5 . 119.92 4.01 5.8722e-02 6912 1 1 1 1 4 GLN NE2 113.8 . 111.81 2.2 3.6571e-01 6912 1 1 1 1 27 ALA C 167.37 M 177.8 2.18 1.7150e-06 6912 1 1 1 1 27 ALA CA 47.5 . 53.16 2.06 6.0038e-03 6912 1 1 1 1 27 ALA CB 19.3 . 18.9 1.85 8.2882e-01 6912 1 1 1 1 27 ALA H 7.23 . 8.2 0.6 1.0595e-01 6912 1 1 1 1 27 ALA HA 4.57 . 4.26 0.42 4.6046e-01 6912 1 1 1 1 27 ALA HB 0.15 S 1.38 0.25 8.6544e-07 6912 1 1 1 1 27 ALA N 118.8 . 123.23 3.7 2.3119e-01 6912 1 1 1 1 47 TYR C 171.7 . 175.39 1.89 5.0893e-02 6912 1 1 1 1 47 TYR CA 53.9 . 58.02 2.64 1.1862e-01 6912 1 1 1 1 47 TYR CB 35.7 . 39.16 2.23 1.2077e-01 6912 1 1 1 1 47 TYR CD1 131.5 . 132.54 1.35 4.4108e-01 6912 1 1 1 1 47 TYR CD2 131.5 . 132.26 1.99 7.0253e-01 6912 1 1 1 1 47 TYR CE1 114.9 . 117.81 2.09 1.6382e-01 6912 1 1 1 1 47 TYR CE2 114.9 M 117.91 2.6 2.4699e-01 6912 1 1 1 1 47 TYR H 7.55 . 8.37 0.75 2.7425e-01 6912 1 1 1 1 47 TYR HA 5.06 . 4.63 0.56 4.4257e-01 6912 1 1 1 1 47 TYR HB2 2.93 . 2.91 0.37 9.5689e-01 6912 1 1 1 1 47 TYR HB3 3.02 . 2.91 0.37 7.6624e-01 6912 1 1 1 1 47 TYR HD1 7.26 . 6.87 0.65 5.4851e-01 6912 1 1 1 1 47 TYR HD2 7.26 . 6.86 0.68 5.5637e-01 6912 1 1 1 1 47 TYR HE1 6.64 . 6.64 0.58 1.0000e+00 6912 1 1 1 1 47 TYR HE2 6.64 . 6.63 0.61 9.8692e-01 6912 1 1 1 1 47 TYR N 115.7 . 120.79 4.69 2.7779e-01 6912 1 1 1 1 75 LEU C 167.6 M 176.97 2.09 7.3513e-06 6912 1 1 1 1 75 LEU CA 50.5 . 55.65 2.21 1.9789e-02 6912 1 1 1 1 75 LEU CB 41.2 . 42.37 1.86 5.2933e-01 6912 1 1 1 1 75 LEU CG 25.9 . 26.77 1.25 4.8643e-01 6912 1 1 1 1 75 LEU CD1 23.2 . 24.73 1.71 3.7093e-01 6912 1 1 1 1 75 LEU CD2 22.1 . 24.1 1.78 2.6118e-01 6912 1 1 1 1 75 LEU H 9.43 . 8.22 0.65 6.2668e-02 6912 1 1 1 1 75 LEU HA 5.63 . 4.32 0.47 5.3160e-03 6912 1 1 1 1 75 LEU HB2 1.74 . 1.63 0.34 7.4629e-01 6912 1 1 1 1 75 LEU HB3 1.57 . 1.57 0.36 1.0000e+00 6912 1 1 1 1 75 LEU HG 1.72 . 1.54 0.33 5.8544e-01 6912 1 1 1 1 75 LEU HD1 0.96 . 0.77 0.27 4.8162e-01 6912 1 1 1 1 75 LEU HD2 0.88 . 0.76 0.28 6.6823e-01 6912 1 1 1 1 75 LEU N 130.2 . 121.98 4.07 4.3419e-02 6912 1 1 1 1 82 LYS C 169.6 M 176.46 2.05 8.1885e-04 6912 1 1 1 1 82 LYS CA 51.9 . 56.84 2.25 2.8124e-02 6912 1 1 1 1 82 LYS CB 33.5 . 32.83 1.88 7.2155e-01 6912 1 1 1 1 82 LYS CG 22.6 . 24.91 1.31 7.7840e-02 6912 1 1 1 1 82 LYS H 7.67 . 8.22 0.64 3.9013e-01 6912 1 1 1 1 82 LYS HA 4.82 . 4.28 0.45 2.3014e-01 6912 1 1 1 1 82 LYS HB2 1.78 . 1.79 0.25 9.6809e-01 6912 1 1 1 1 82 LYS HB3 1.86 . 1.78 0.26 7.5832e-01 6912 1 1 1 1 82 LYS HG2 1.46 . 1.38 0.27 7.6700e-01 6912 1 1 1 1 82 LYS HG3 1.46 . 1.37 0.29 7.5630e-01 6912 1 1 1 1 82 LYS HD2 1.75 . 1.61 0.25 5.7548e-01 6912 1 1 1 1 82 LYS HD3 1.75 . 1.61 0.25 5.7548e-01 6912 1 1 1 1 82 LYS HE2 3.07 . 2.93 0.2 4.8393e-01 6912 1 1 1 1 82 LYS HE3 3.07 . 2.93 0.2 4.8393e-01 6912 1 1 1 1 82 LYS N 118.9 . 121.16 4.11 5.8240e-01 6912 1 1 1 1 86 LYS C 170.1 M 176.46 2.05 1.9193e-03 6912 1 1 1 1 86 LYS CA 53.2 . 56.84 2.25 1.0571e-01 6912 1 1 1 1 86 LYS CB 33.5 . 32.83 1.88 7.2155e-01 6912 1 1 1 1 86 LYS CG 22.2 . 24.91 1.31 3.8574e-02 6912 1 1 1 1 86 LYS H 8.07 . 8.22 0.64 8.1469e-01 6912 1 1 1 1 86 LYS HA 5.02 . 4.28 0.45 1.0008e-01 6912 1 1 1 1 86 LYS HB2 1.63 . 1.79 0.25 5.2217e-01 6912 1 1 1 1 86 LYS HB3 1.74 . 1.78 0.26 8.7773e-01 6912 1 1 1 1 86 LYS HG2 1.05 . 1.38 0.27 2.2162e-01 6912 1 1 1 1 86 LYS HG3 1.05 . 1.37 0.29 2.6983e-01 6912 1 1 1 1 86 LYS N 119.3 . 121.16 4.11 6.5087e-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 6912 1 1 1 1 2 VAL CYS 0.86 6912 1 1 1 1 2 VAL ILE 0.05 6912 1 1 1 1 2 VAL VAL 0.05 6912 1 1 1 1 2 VAL ALA 0.02 6912 1 1 1 1 4 GLN CYS 0.52 6912 1 1 1 1 4 GLN PRO 0.28 6912 1 1 1 1 4 GLN LYS 0.14 6912 1 1 1 1 4 GLN MET 0.02 6912 1 1 1 1 4 GLN GLN 0.01 6912 1 1 1 1 27 ALA GLY 0.83 6912 1 1 1 1 27 ALA ALA 0.14 6912 1 1 1 1 47 TYR CYS 0.75 6912 1 1 1 1 47 TYR TYR 0.24 6912 1 1 1 1 75 LEU LEU 0.43 6912 1 1 1 1 75 LEU ALA 0.31 6912 1 1 1 1 75 LEU CYS 0.23 6912 1 1 1 1 75 LEU GLY 0.01 6912 1 1 1 1 82 LYS CYS 0.48 6912 1 1 1 1 82 LYS MET 0.21 6912 1 1 1 1 82 LYS ALA 0.2 6912 1 1 1 1 82 LYS LYS 0.08 6912 1 1 1 1 86 LYS CYS 0.44 6912 1 1 1 1 86 LYS MET 0.27 6912 1 1 1 1 86 LYS ALA 0.19 6912 1 1 1 1 86 LYS LYS 0.06 6912 1 1 1 1 86 LYS VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6912 _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 6912 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 6912 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6912 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6912 _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_