data_AVS_bmrb_pdb_report_5968 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5968 _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 5968 1 1 1 1 4 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 6 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 33 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 36 ALA Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 37 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 45 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 49 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 59 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 60 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 63 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5968 1 1 1 1 68 PHE 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 5968 1 1 1 1 4 GLN C 171.300 . 176.39 1.96 9.4059e-03 5968 1 1 1 1 4 GLN CA 55.900 . 56.62 2.19 7.4233e-01 5968 1 1 1 1 4 GLN CB 29.400 . 29.1 1.97 8.7896e-01 5968 1 1 1 1 4 GLN CG 34.000 . 33.72 1.1 7.9907e-01 5968 1 1 1 1 4 GLN CD 183.500 M 179.68 1.17 1.0948e-03 5968 1 1 1 1 4 GLN H 8.840 . 8.22 0.62 3.1731e-01 5968 1 1 1 1 4 GLN HA 4.180 . 4.28 0.44 8.2021e-01 5968 1 1 1 1 4 GLN HB2 2.050 . 2.05 0.28 1.0000e+00 5968 1 1 1 1 4 GLN HB3 1.890 . 2.04 0.29 6.0499e-01 5968 1 1 1 1 4 GLN HG2 2.290 . 2.32 0.29 9.1761e-01 5968 1 1 1 1 4 GLN HG3 2.160 . 2.32 0.29 5.8114e-01 5968 1 1 1 1 4 GLN HE21 6.860 . 7.17 0.46 5.0037e-01 5968 1 1 1 1 4 GLN HE22 7.490 . 7.07 0.49 3.9137e-01 5968 1 1 1 1 4 GLN N 123.300 . 119.92 4.01 3.9929e-01 5968 1 1 1 1 4 GLN NE2 113.100 . 111.81 2.2 5.5763e-01 5968 1 1 1 1 6 TYR C 168.400 M 175.39 1.89 2.1695e-04 5968 1 1 1 1 6 TYR CA 55.700 . 58.02 2.64 3.7952e-01 5968 1 1 1 1 6 TYR CB 41.300 . 39.16 2.23 3.3724e-01 5968 1 1 1 1 6 TYR H 9.010 . 8.37 0.75 3.9347e-01 5968 1 1 1 1 6 TYR HA 5.070 . 4.63 0.56 4.3204e-01 5968 1 1 1 1 6 TYR HB2 2.330 . 2.91 0.37 1.1698e-01 5968 1 1 1 1 6 TYR HB3 3.120 . 2.91 0.37 5.7033e-01 5968 1 1 1 1 6 TYR HD1 7.040 . 6.87 0.65 7.9368e-01 5968 1 1 1 1 6 TYR HD2 7.040 . 6.86 0.68 7.9124e-01 5968 1 1 1 1 6 TYR HE1 6.590 . 6.64 0.58 9.3130e-01 5968 1 1 1 1 6 TYR HE2 6.590 . 6.63 0.61 9.4772e-01 5968 1 1 1 1 6 TYR N 124.700 . 120.79 4.69 4.0446e-01 5968 1 1 1 1 33 HIS C 166.900 M 175.19 2.14 1.0714e-04 5968 1 1 1 1 33 HIS CA 56.100 . 56.37 2.4 9.1043e-01 5968 1 1 1 1 33 HIS CB 29.400 . 29.95 2.15 7.9809e-01 5968 1 1 1 1 33 HIS H 7.890 . 8.25 0.74 6.2662e-01 5968 1 1 1 1 33 HIS HA 4.620 . 4.62 0.51 1.0000e+00 5968 1 1 1 1 33 HIS HB2 3.920 . 3.12 0.43 6.2820e-02 5968 1 1 1 1 33 HIS HB3 3.370 . 3.11 0.45 5.6341e-01 5968 1 1 1 1 33 HIS HD2 7.160 . 7.08 0.5 8.7288e-01 5968 1 1 1 1 33 HIS HE1 8.100 . 8.08 0.57 9.7201e-01 5968 1 1 1 1 33 HIS N 116.100 . 119.44 4.52 4.5994e-01 5968 1 1 1 1 36 ALA C 185.100 M 177.8 2.18 8.1214e-04 5968 1 1 1 1 36 ALA CA 55.800 . 53.16 2.06 2.0000e-01 5968 1 1 1 1 36 ALA CB 17.900 . 18.9 1.85 5.8882e-01 5968 1 1 1 1 36 ALA H 9.060 . 8.2 0.6 1.5176e-01 5968 1 1 1 1 36 ALA HA 4.100 . 4.26 0.42 7.0324e-01 5968 1 1 1 1 36 ALA HB 1.490 . 1.38 0.25 6.5994e-01 5968 1 1 1 1 36 ALA N 124.500 . 123.23 3.7 7.3142e-01 5968 1 1 1 1 37 GLU C 182.100 M 176.93 2.11 1.4276e-02 5968 1 1 1 1 37 GLU CA 60.200 . 57.42 2.19 2.0430e-01 5968 1 1 1 1 37 GLU CB 29.400 . 30.07 1.84 7.1576e-01 5968 1 1 1 1 37 GLU CG 36.900 . 36.01 1.51 5.5559e-01 5968 1 1 1 1 37 GLU H 8.840 . 8.34 0.61 4.1240e-01 5968 1 1 1 1 37 GLU HA 4.110 . 4.26 0.43 7.2721e-01 5968 1 1 1 1 37 GLU HB2 1.970 . 2.04 0.22 7.5035e-01 5968 1 1 1 1 37 GLU HB3 2.110 . 2.04 0.23 7.6086e-01 5968 1 1 1 1 37 GLU HG2 2.430 . 2.31 0.21 5.6771e-01 5968 1 1 1 1 37 GLU HG3 2.320 . 2.31 0.21 9.6202e-01 5968 1 1 1 1 37 GLU N 117.700 . 120.68 3.68 4.1807e-01 5968 1 1 1 1 45 MET C 168.200 M 176.3 2.13 1.4306e-04 5968 1 1 1 1 45 MET CA 54.300 . 56.16 2.34 4.2669e-01 5968 1 1 1 1 45 MET CB 34.900 . 32.9 2.23 3.6979e-01 5968 1 1 1 1 45 MET CG 29.400 . 32.07 1.45 6.5566e-02 5968 1 1 1 1 45 MET CE 16.600 . 17.21 3.42 8.5844e-01 5968 1 1 1 1 45 MET H 7.600 . 8.26 0.6 2.7133e-01 5968 1 1 1 1 45 MET HA 4.750 . 4.39 0.46 4.3386e-01 5968 1 1 1 1 45 MET HB2 2.140 . 2.03 0.38 7.7222e-01 5968 1 1 1 1 45 MET HB3 2.520 . 2.01 0.36 1.5658e-01 5968 1 1 1 1 45 MET HG2 2.460 . 2.44 0.36 9.5570e-01 5968 1 1 1 1 45 MET HG3 2.700 . 2.41 0.4 4.6845e-01 5968 1 1 1 1 45 MET HE 2.210 . 1.86 0.47 4.5646e-01 5968 1 1 1 1 45 MET N 111.300 . 120.1 3.88 2.3327e-02 5968 1 1 1 1 49 GLU C 182.000 M 176.93 2.11 1.6268e-02 5968 1 1 1 1 49 GLU CA 59.100 . 57.42 2.19 4.4301e-01 5968 1 1 1 1 49 GLU CB 29.900 . 30.07 1.84 9.2639e-01 5968 1 1 1 1 49 GLU CG 36.900 . 36.01 1.51 5.5559e-01 5968 1 1 1 1 49 GLU H 7.700 . 8.34 0.61 2.9410e-01 5968 1 1 1 1 49 GLU HA 3.870 . 4.26 0.43 3.6442e-01 5968 1 1 1 1 49 GLU HB2 2.100 . 2.04 0.22 7.8506e-01 5968 1 1 1 1 49 GLU HB3 2.240 . 2.04 0.23 3.8454e-01 5968 1 1 1 1 49 GLU HG3 2.380 . 2.31 0.21 7.3888e-01 5968 1 1 1 1 49 GLU N 120.200 . 120.68 3.68 8.9622e-01 5968 1 1 1 1 59 ASN C 178.300 . 175.16 1.76 7.4409e-02 5968 1 1 1 1 59 ASN CA 55.800 . 53.43 1.94 2.2184e-01 5968 1 1 1 1 59 ASN CB 37.300 . 38.66 1.78 4.4484e-01 5968 1 1 1 1 59 ASN CG 170.700 M 176.61 1.33 8.8462e-06 5968 1 1 1 1 59 ASN H 8.530 . 8.37 0.65 8.0556e-01 5968 1 1 1 1 59 ASN HA 4.560 . 4.7 0.39 7.1961e-01 5968 1 1 1 1 59 ASN HB2 2.890 . 2.8 0.34 7.9124e-01 5968 1 1 1 1 59 ASN HB3 2.490 . 2.78 0.34 3.9369e-01 5968 1 1 1 1 59 ASN HD21 7.730 . 7.27 0.52 3.7636e-01 5968 1 1 1 1 59 ASN HD22 6.960 . 7.2 0.52 6.4441e-01 5968 1 1 1 1 59 ASN N 116.600 . 119.13 4.42 5.6705e-01 5968 1 1 1 1 59 ASN ND2 109.300 . 112.83 2.6 1.7456e-01 5968 1 1 1 1 60 GLU C 182.700 M 176.93 2.11 6.2457e-03 5968 1 1 1 1 60 GLU CA 60.100 . 57.42 2.19 2.2105e-01 5968 1 1 1 1 60 GLU CB 29.900 . 30.07 1.84 9.2639e-01 5968 1 1 1 1 60 GLU CG 36.400 . 36.01 1.51 7.9619e-01 5968 1 1 1 1 60 GLU H 7.940 . 8.34 0.61 5.1199e-01 5968 1 1 1 1 60 GLU HA 4.050 . 4.26 0.43 6.2529e-01 5968 1 1 1 1 60 GLU HB3 2.320 . 2.04 0.23 2.2346e-01 5968 1 1 1 1 60 GLU HG3 2.540 . 2.31 0.21 2.7341e-01 5968 1 1 1 1 60 GLU N 122.800 . 120.68 3.68 5.6456e-01 5968 1 1 1 1 63 LYS C 185.000 M 176.46 2.05 3.1019e-05 5968 1 1 1 1 63 LYS CA 60.400 . 56.84 2.25 1.1360e-01 5968 1 1 1 1 63 LYS CB 32.400 . 32.83 1.88 8.1908e-01 5968 1 1 1 1 63 LYS CG 26.400 . 24.91 1.31 2.5537e-01 5968 1 1 1 1 63 LYS CD 29.700 . 28.78 1.39 5.0805e-01 5968 1 1 1 1 63 LYS CE 41.800 . 41.78 0.98 9.8372e-01 5968 1 1 1 1 63 LYS H 8.820 . 8.22 0.64 3.4850e-01 5968 1 1 1 1 63 LYS HA 4.250 . 4.28 0.45 9.4685e-01 5968 1 1 1 1 63 LYS HB2 1.940 . 1.79 0.25 5.4851e-01 5968 1 1 1 1 63 LYS HB3 2.020 . 1.78 0.26 3.5597e-01 5968 1 1 1 1 63 LYS HG2 1.310 . 1.38 0.27 7.9544e-01 5968 1 1 1 1 63 LYS HD3 1.540 . 1.61 0.25 7.7948e-01 5968 1 1 1 1 63 LYS HE2 2.500 . 2.93 0.2 3.1555e-02 5968 1 1 1 1 63 LYS HE3 2.400 . 2.93 0.2 8.0492e-03 5968 1 1 1 1 63 LYS N 122.200 . 121.16 4.11 8.0024e-01 5968 1 1 1 1 68 PHE C 181.800 M 175.49 2.13 3.0521e-03 5968 1 1 1 1 68 PHE CA 60.300 . 58.25 2.73 4.5270e-01 5968 1 1 1 1 68 PHE CB 43.100 . 39.95 2.04 1.2256e-01 5968 1 1 1 1 68 PHE H 7.680 . 8.42 0.74 3.1731e-01 5968 1 1 1 1 68 PHE HA 4.470 . 4.62 0.58 7.9593e-01 5968 1 1 1 1 68 PHE HB2 2.750 . 2.99 0.37 5.1657e-01 5968 1 1 1 1 68 PHE HB3 2.900 . 2.97 0.38 8.5385e-01 5968 1 1 1 1 68 PHE HD1 7.280 . 6.91 0.82 6.5183e-01 5968 1 1 1 1 68 PHE HE1 7.420 . 6.95 0.82 5.6653e-01 5968 1 1 1 1 68 PHE HZ 7.410 . 6.92 0.8 5.4021e-01 5968 1 1 1 1 68 PHE N 125.500 . 120.69 4.18 2.4985e-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 5968 1 1 1 1 4 GLN GLU 0.95 5968 1 1 1 1 4 GLN GLN 0.04 5968 1 1 1 1 6 TYR LEU 0.22 5968 1 1 1 1 6 TYR ASP 0.2 5968 1 1 1 1 6 TYR LYS 0.2 5968 1 1 1 1 6 TYR PHE 0.13 5968 1 1 1 1 6 TYR TYR 0.11 5968 1 1 1 1 6 TYR ARG 0.05 5968 1 1 1 1 6 TYR ASN 0.04 5968 1 1 1 1 6 TYR ILE 0.01 5968 1 1 1 1 33 HIS HIS 0.17 5968 1 1 1 1 33 HIS GLN 0.17 5968 1 1 1 1 33 HIS LYS 0.15 5968 1 1 1 1 33 HIS TRP 0.13 5968 1 1 1 1 33 HIS GLU 0.13 5968 1 1 1 1 33 HIS ARG 0.13 5968 1 1 1 1 33 HIS MET 0.05 5968 1 1 1 1 33 HIS LEU 0.01 5968 1 1 1 1 33 HIS ILE 0.01 5968 1 1 1 1 36 ALA MET 0.65 5968 1 1 1 1 36 ALA ALA 0.25 5968 1 1 1 1 36 ALA ILE 0.07 5968 1 1 1 1 37 GLU ILE 0.51 5968 1 1 1 1 37 GLU GLU 0.41 5968 1 1 1 1 37 GLU LYS 0.05 5968 1 1 1 1 37 GLU MET 0.01 5968 1 1 1 1 45 MET ALA 0.54 5968 1 1 1 1 45 MET MET 0.41 5968 1 1 1 1 45 MET ILE 0.04 5968 1 1 1 1 49 GLU GLU 0.54 5968 1 1 1 1 49 GLU ILE 0.33 5968 1 1 1 1 49 GLU LYS 0.06 5968 1 1 1 1 49 GLU MET 0.04 5968 1 1 1 1 49 GLU GLN 0.01 5968 1 1 1 1 59 ASN ASN 0.52 5968 1 1 1 1 59 ASN ASP 0.46 5968 1 1 1 1 60 GLU GLU 0.48 5968 1 1 1 1 60 GLU ILE 0.37 5968 1 1 1 1 60 GLU LYS 0.07 5968 1 1 1 1 60 GLU MET 0.04 5968 1 1 1 1 60 GLU GLN 0.02 5968 1 1 1 1 63 LYS LYS 0.54 5968 1 1 1 1 63 LYS ARG 0.42 5968 1 1 1 1 63 LYS MET 0.01 5968 1 1 1 1 63 LYS GLY 0.01 5968 1 1 1 1 68 PHE ARG 0.31 5968 1 1 1 1 68 PHE PHE 0.19 5968 1 1 1 1 68 PHE TYR 0.12 5968 1 1 1 1 68 PHE LYS 0.1 5968 1 1 1 1 68 PHE GLY 0.09 5968 1 1 1 1 68 PHE LEU 0.08 5968 1 1 1 1 68 PHE ILE 0.07 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5968 _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 5968 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 5968 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5968 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5968 _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_