data_AVS_bmrb_pdb_report_7414 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7414 _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 7414 1 1 1 1 6 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7414 1 1 1 1 60 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7414 1 1 1 1 83 ARG Anomalous Suspicious Suspicious Anomalous Anomalous Consistent "HD2 > HB2" 0.9950 7414 1 1 1 1 83 ARG . . . . . . "HD3 > HB2" 0.9950 7414 1 1 1 1 83 ARG . . . . . . "HD2 > HB3" 0.9951 7414 1 1 1 1 83 ARG . . . . . . "HD3 > HB3" 0.9958 7414 1 1 1 1 83 ARG . . . . . . "HD2 > HG2" 0.9976 7414 1 1 1 1 83 ARG . . . . . . "HD3 > HG2" 0.9974 7414 1 1 1 1 83 ARG . . . . . . "HD2 > HG3" 0.9983 7414 1 1 1 1 83 ARG . . . . . . "HD3 > HG3" 0.9982 7414 1 1 1 1 83 ARG . . . . . . "CD > CB" 0.9978 7414 1 1 1 1 83 ARG . . . . . . "CD > CG" 0.9985 7414 1 1 1 1 93 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7414 1 1 1 1 108 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7414 1 1 1 1 116 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7414 1 1 1 1 157 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7414 1 1 1 1 174 GLU Anomalous Consistent Consistent Anomalous Consistent 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 7414 1 1 1 1 6 CYS C 173.139 . 174.78 1.99 4.0959e-01 7414 1 1 1 1 6 CYS CA 48.859 M 57.43 3.41 1.1954e-02 7414 1 1 1 1 6 CYS CB 33.843 . 34.15 6.77 9.6383e-01 7414 1 1 1 1 6 CYS H 7.665 . 8.42 0.66 2.5265e-01 7414 1 1 1 1 6 CYS HA 5.060 . 4.73 0.57 5.6262e-01 7414 1 1 1 1 6 CYS HB2 3.189 . 2.95 0.43 5.7834e-01 7414 1 1 1 1 6 CYS HB3 2.472 . 2.98 0.45 2.5894e-01 7414 1 1 1 1 6 CYS N 109.208 . 119.95 4.79 2.4923e-02 7414 1 1 1 1 60 TYR C 168.463 M 175.39 1.89 2.4726e-04 7414 1 1 1 1 60 TYR CA 53.697 . 58.02 2.64 1.0153e-01 7414 1 1 1 1 60 TYR CB 36.679 . 39.16 2.23 2.6590e-01 7414 1 1 1 1 60 TYR H 9.291 . 8.37 0.75 2.1945e-01 7414 1 1 1 1 60 TYR HA 5.224 . 4.63 0.56 2.8882e-01 7414 1 1 1 1 60 TYR HB2 3.531 . 2.91 0.37 9.3273e-02 7414 1 1 1 1 60 TYR HB3 2.533 . 2.91 0.37 3.0824e-01 7414 1 1 1 1 60 TYR HD1 6.766 . 6.87 0.65 8.7288e-01 7414 1 1 1 1 60 TYR HE1 6.877 . 6.64 0.58 6.8282e-01 7414 1 1 1 1 60 TYR N 119.362 . 120.79 4.69 7.6076e-01 7414 1 1 1 1 83 ARG CA 49.784 . 56.95 2.41 2.9448e-03 7414 1 1 1 1 83 ARG CB 28.505 . 30.66 1.77 2.2341e-01 7414 1 1 1 1 83 ARG CG 40.334 S 27.31 1.65 2.9422e-15 7414 1 1 1 1 83 ARG CD 23.472 M 43.1 1.1 3.2391e-71 7414 1 1 1 1 83 ARG H 7.946 . 8.24 0.6 6.2413e-01 7414 1 1 1 1 83 ARG HA 5.061 . 4.27 0.44 7.2220e-02 7414 1 1 1 1 83 ARG HB2 1.802 . 1.79 0.28 9.6582e-01 7414 1 1 1 1 83 ARG HB3 1.702 . 1.78 0.28 7.8057e-01 7414 1 1 1 1 83 ARG HG2 3.187 M 1.58 0.27 2.6513e-09 7414 1 1 1 1 83 ARG HG3 3.133 M 1.58 0.27 8.8271e-09 7414 1 1 1 1 83 ARG HD2 1.654 S 3.13 0.23 1.3863e-10 7414 1 1 1 1 83 ARG HD3 1.544 S 3.13 0.22 5.6327e-13 7414 1 1 1 1 83 ARG N 123.572 . 120.61 3.9 4.4756e-01 7414 1 1 1 1 93 HIS C 174.732 . 175.19 2.14 8.3053e-01 7414 1 1 1 1 93 HIS CA 58.100 . 56.37 2.4 4.7101e-01 7414 1 1 1 1 93 HIS CB 25.465 . 29.95 2.15 3.6974e-02 7414 1 1 1 1 93 HIS H 8.306 . 8.25 0.74 9.3968e-01 7414 1 1 1 1 93 HIS HA 4.070 . 4.62 0.51 2.8084e-01 7414 1 1 1 1 93 HIS HB2 3.244 . 3.12 0.43 7.7306e-01 7414 1 1 1 1 93 HIS HB3 2.893 . 3.11 0.45 6.2965e-01 7414 1 1 1 1 93 HIS HD2 10.348 M 7.08 0.5 6.3186e-11 7414 1 1 1 1 93 HIS N 120.846 . 119.44 4.52 7.5575e-01 7414 1 1 1 1 108 VAL C 167.729 M 175.69 2.03 8.7936e-05 7414 1 1 1 1 108 VAL CA 58.048 . 62.48 3.04 1.4487e-01 7414 1 1 1 1 108 VAL CB 30.458 . 32.66 1.91 2.4896e-01 7414 1 1 1 1 108 VAL CG1 20.277 . 21.38 1.53 4.7096e-01 7414 1 1 1 1 108 VAL CG2 14.819 S 21.31 1.76 2.2596e-04 7414 1 1 1 1 108 VAL H 8.022 . 8.29 0.71 7.0583e-01 7414 1 1 1 1 108 VAL HA 4.517 . 4.16 0.57 5.3111e-01 7414 1 1 1 1 108 VAL HB 2.252 . 1.99 0.33 4.2723e-01 7414 1 1 1 1 108 VAL HG1 1.044 . 0.84 0.27 4.4992e-01 7414 1 1 1 1 108 VAL HG2 0.354 . 0.83 0.29 1.0072e-01 7414 1 1 1 1 108 VAL N 113.088 . 121.02 4.96 1.0978e-01 7414 1 1 1 1 116 THR C 169.879 . 174.6 1.8 8.7216e-03 7414 1 1 1 1 116 THR CA 57.906 . 62.15 2.72 1.1869e-01 7414 1 1 1 1 116 THR CB 65.689 . 69.64 1.7 2.0119e-02 7414 1 1 1 1 116 THR CG2 18.087 . 21.44 1.39 1.5855e-02 7414 1 1 1 1 116 THR H 9.078 . 8.27 0.62 1.9250e-01 7414 1 1 1 1 116 THR HA 4.675 . 4.48 0.5 6.9654e-01 7414 1 1 1 1 116 THR HB 3.190 . 4.17 0.37 8.0814e-03 7414 1 1 1 1 116 THR HG2 -1.211 M 1.16 0.28 2.4995e-17 7414 1 1 1 1 116 THR N 121.756 . 115.7 5.05 2.3045e-01 7414 1 1 1 1 157 PHE C 167.997 M 175.49 2.13 4.3507e-04 7414 1 1 1 1 157 PHE CA 53.360 . 58.25 2.73 7.3260e-02 7414 1 1 1 1 157 PHE CB 38.444 . 39.95 2.04 4.6037e-01 7414 1 1 1 1 157 PHE H 7.953 . 8.42 0.74 5.2799e-01 7414 1 1 1 1 157 PHE HA 5.226 . 4.62 0.58 2.9610e-01 7414 1 1 1 1 157 PHE HB2 3.469 . 2.99 0.37 1.9546e-01 7414 1 1 1 1 157 PHE HB3 2.910 . 2.97 0.38 8.7454e-01 7414 1 1 1 1 157 PHE HD1 7.044 . 6.91 0.82 8.7019e-01 7414 1 1 1 1 157 PHE HE1 6.702 . 6.95 0.82 7.6232e-01 7414 1 1 1 1 157 PHE N 119.376 . 120.69 4.18 7.5325e-01 7414 1 1 1 1 174 GLU C 170.858 . 176.93 2.11 4.0055e-03 7414 1 1 1 1 174 GLU CA 52.777 . 57.42 2.19 3.3998e-02 7414 1 1 1 1 174 GLU CB 29.640 . 30.07 1.84 8.1522e-01 7414 1 1 1 1 174 GLU CG 34.403 . 36.01 1.51 2.8722e-01 7414 1 1 1 1 174 GLU H 8.708 . 8.34 0.61 5.4632e-01 7414 1 1 1 1 174 GLU HA 3.964 . 4.26 0.43 4.9122e-01 7414 1 1 1 1 174 GLU HB2 2.037 . 2.04 0.22 9.8912e-01 7414 1 1 1 1 174 GLU HB3 1.361 . 2.04 0.23 3.1555e-03 7414 1 1 1 1 174 GLU HG2 1.426 S 2.31 0.21 2.5591e-05 7414 1 1 1 1 174 GLU HG3 0.753 M 2.31 0.21 1.2228e-13 7414 1 1 1 1 174 GLU N 125.966 . 120.68 3.68 1.5088e-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 7414 1 1 1 1 6 CYS PRO 0.69 7414 1 1 1 1 6 CYS CYS 0.18 7414 1 1 1 1 6 CYS GLY 0.05 7414 1 1 1 1 6 CYS MET 0.02 7414 1 1 1 1 60 TYR ASN 0.3 7414 1 1 1 1 60 TYR CYS 0.29 7414 1 1 1 1 60 TYR GLU 0.12 7414 1 1 1 1 60 TYR TYR 0.08 7414 1 1 1 1 60 TYR MET 0.07 7414 1 1 1 1 60 TYR PHE 0.03 7414 1 1 1 1 60 TYR ASP 0.02 7414 1 1 1 1 60 TYR LYS 0.02 7414 1 1 1 1 83 ARG CYS 0.48 7414 1 1 1 1 83 ARG LEU 0.3 7414 1 1 1 1 83 ARG ALA 0.1 7414 1 1 1 1 83 ARG LYS 0.08 7414 1 1 1 1 83 ARG GLY 0.01 7414 1 1 1 1 93 HIS LYS 0.26 7414 1 1 1 1 93 HIS LEU 0.16 7414 1 1 1 1 93 HIS ARG 0.16 7414 1 1 1 1 93 HIS CYS 0.14 7414 1 1 1 1 93 HIS ILE 0.1 7414 1 1 1 1 93 HIS GLN 0.04 7414 1 1 1 1 93 HIS TRP 0.03 7414 1 1 1 1 93 HIS HIS 0.03 7414 1 1 1 1 93 HIS GLU 0.01 7414 1 1 1 1 93 HIS MET 0.01 7414 1 1 1 1 108 VAL CYS 0.82 7414 1 1 1 1 108 VAL ILE 0.13 7414 1 1 1 1 108 VAL ALA 0.04 7414 1 1 1 1 116 THR SER 0.78 7414 1 1 1 1 116 THR ALA 0.1 7414 1 1 1 1 116 THR CYS 0.1 7414 1 1 1 1 157 PHE ASN 0.44 7414 1 1 1 1 157 PHE CYS 0.17 7414 1 1 1 1 157 PHE ASP 0.15 7414 1 1 1 1 157 PHE TYR 0.08 7414 1 1 1 1 157 PHE PHE 0.06 7414 1 1 1 1 157 PHE LEU 0.02 7414 1 1 1 1 157 PHE GLU 0.02 7414 1 1 1 1 174 GLU CYS 0.31 7414 1 1 1 1 174 GLU GLN 0.25 7414 1 1 1 1 174 GLU LYS 0.18 7414 1 1 1 1 174 GLU MET 0.11 7414 1 1 1 1 174 GLU GLU 0.1 7414 1 1 1 1 174 GLU ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7414 _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 7414 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 7414 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7414 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7414 _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_