data_AVS_bmrb_pdb_report_15361 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15361 _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 18 THR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15361 1 1 1 1 70 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HA" 0.9973 15361 1 1 1 1 70 PHE . . . . . . "HE2 > HA" 0.9969 15361 1 1 1 1 70 PHE . . . . . . "HE1 > HB2" 0.9989 15361 1 1 1 1 70 PHE . . . . . . "HE2 > HB2" 1.0000 15361 1 1 1 1 70 PHE . . . . . . "HE1 > HB3" 0.9984 15361 1 1 1 1 70 PHE . . . . . . "HE2 > HB3" 0.9994 15361 1 1 1 1 74 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HD2" 0.9912 15361 1 1 1 1 83 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 15361 1 1 1 1 97 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15361 1 1 1 1 118 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15361 1 1 1 1 160 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 15361 1 1 1 2 1 ZN UNSUPPORTED . . . . . . . 15361 1 1 1 3 1 CA UNSUPPORTED . . . . . . . 15361 1 1 1 4 1 NGH UNSUPPORTED . . . . . . . 15361 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 18 THR CA 54.961 . 62.15 2.72 8.2171e-03 15361 1 1 1 1 18 THR CB 69.061 . 69.64 1.7 7.3341e-01 15361 1 1 1 1 18 THR CG2 17.858 . 21.44 1.39 9.9668e-03 15361 1 1 1 1 18 THR H 5.492 A 8.27 0.62 7.4418e-06 15361 1 1 1 1 18 THR HA 5.252 . 4.48 0.5 1.2259e-01 15361 1 1 1 1 18 THR HB 3.298 . 4.17 0.37 1.8435e-02 15361 1 1 1 1 18 THR HG1 6.762 . 4.4 1.92 2.1862e-01 15361 1 1 1 1 18 THR HG21 0.209 S 1.16 0.28 6.8271e-04 15361 1 1 1 1 18 THR HG22 0.209 S 1.16 0.28 6.8271e-04 15361 1 1 1 1 18 THR HG23 0.209 S 1.16 0.28 6.8271e-04 15361 1 1 1 1 18 THR N 112.359 . 115.7 5.05 5.0824e-01 15361 1 1 1 1 70 PHE C 176.000 . 175.49 2.13 8.1077e-01 15361 1 1 1 1 70 PHE CA 57.522 . 58.25 2.73 7.8973e-01 15361 1 1 1 1 70 PHE CB 39.007 . 39.95 2.04 6.4390e-01 15361 1 1 1 1 70 PHE H 7.980 . 8.42 0.74 5.5211e-01 15361 1 1 1 1 70 PHE HA 4.810 . 4.62 0.58 7.4322e-01 15361 1 1 1 1 70 PHE HB2 3.889 . 2.99 0.37 1.5110e-02 15361 1 1 1 1 70 PHE HB3 2.876 . 2.97 0.38 8.0462e-01 15361 1 1 1 1 70 PHE HD1 6.804 . 6.91 0.82 8.9715e-01 15361 1 1 1 1 70 PHE HD2 6.804 . 6.89 0.86 9.2034e-01 15361 1 1 1 1 70 PHE HE1 0.839 A 6.95 0.82 9.1630e-14 15361 1 1 1 1 70 PHE HE2 0.839 A 6.94 0.86 1.3011e-12 15361 1 1 1 1 70 PHE N 120.592 . 120.69 4.18 9.8130e-01 15361 1 1 1 1 74 ARG C 175.100 . 176.49 2.16 5.1989e-01 15361 1 1 1 1 74 ARG CA 56.445 . 56.95 2.41 8.3402e-01 15361 1 1 1 1 74 ARG CB 26.392 . 30.66 1.77 1.5896e-02 15361 1 1 1 1 74 ARG CG 28.247 . 27.31 1.65 5.7012e-01 15361 1 1 1 1 74 ARG CD 42.717 . 43.1 1.1 7.2770e-01 15361 1 1 1 1 74 ARG H 11.766 A 8.24 0.6 4.1861e-09 15361 1 1 1 1 74 ARG HA 3.143 . 4.27 0.44 1.0426e-02 15361 1 1 1 1 74 ARG HB2 2.138 . 1.79 0.28 2.1392e-01 15361 1 1 1 1 74 ARG HB3 1.913 . 1.78 0.28 6.3479e-01 15361 1 1 1 1 74 ARG HG2 1.523 . 1.58 0.27 8.3280e-01 15361 1 1 1 1 74 ARG HG3 1.454 . 1.58 0.27 6.4074e-01 15361 1 1 1 1 74 ARG HD2 3.175 . 3.13 0.23 8.4488e-01 15361 1 1 1 1 74 ARG HD3 3.175 . 3.13 0.22 8.3793e-01 15361 1 1 1 1 74 ARG N 123.364 . 120.61 3.9 4.8009e-01 15361 1 1 1 1 83 PRO CA 63.866 . 63.3 1.64 7.3000e-01 15361 1 1 1 1 83 PRO CB 31.215 . 31.81 1.54 6.9923e-01 15361 1 1 1 1 83 PRO CG 26.902 . 27.14 1.18 8.4016e-01 15361 1 1 1 1 83 PRO CD 49.205 . 50.28 1.04 3.0130e-01 15361 1 1 1 1 83 PRO HA 2.837 S 4.41 0.36 1.2456e-05 15361 1 1 1 1 83 PRO HB2 0.593 S 2.05 0.39 1.8705e-04 15361 1 1 1 1 83 PRO HB3 -0.249 A 2.05 0.39 3.7497e-09 15361 1 1 1 1 83 PRO HG2 1.520 . 1.93 0.36 2.5475e-01 15361 1 1 1 1 83 PRO HG3 1.153 . 1.92 0.37 3.8175e-02 15361 1 1 1 1 83 PRO HD2 3.311 . 3.64 0.36 3.6078e-01 15361 1 1 1 1 83 PRO HD3 3.094 . 3.63 0.4 1.8025e-01 15361 1 1 1 1 97 GLU C 176.000 . 176.93 2.11 6.5939e-01 15361 1 1 1 1 97 GLU CA 53.479 . 57.42 2.19 7.1933e-02 15361 1 1 1 1 97 GLU CB 27.522 . 30.07 1.84 1.6612e-01 15361 1 1 1 1 97 GLU CG 34.184 . 36.01 1.51 2.2656e-01 15361 1 1 1 1 97 GLU H 6.858 . 8.34 0.61 1.5119e-02 15361 1 1 1 1 97 GLU HA 4.281 . 4.26 0.43 9.6105e-01 15361 1 1 1 1 97 GLU HB2 0.850 S 2.04 0.22 6.3345e-08 15361 1 1 1 1 97 GLU HB3 -0.036 A 2.04 0.23 1.7792e-19 15361 1 1 1 1 97 GLU HG2 2.370 . 2.31 0.21 7.7510e-01 15361 1 1 1 1 97 GLU HG3 1.388 S 2.31 0.21 1.1310e-05 15361 1 1 1 1 97 GLU N 110.834 . 120.68 3.68 7.4608e-03 15361 1 1 1 1 118 HIS C 180.100 A 175.19 2.14 2.1768e-02 15361 1 1 1 1 118 HIS CA 57.291 . 56.37 2.4 7.0116e-01 15361 1 1 1 1 118 HIS CB 28.247 . 29.95 2.15 4.2831e-01 15361 1 1 1 1 118 HIS H 6.959 . 8.25 0.74 8.1056e-02 15361 1 1 1 1 118 HIS HA 4.859 . 4.62 0.51 6.3934e-01 15361 1 1 1 1 118 HIS HB2 3.549 . 3.12 0.43 3.1844e-01 15361 1 1 1 1 118 HIS HB3 2.488 . 3.11 0.45 1.6690e-01 15361 1 1 1 1 118 HIS HD2 6.628 . 7.08 0.5 3.6600e-01 15361 1 1 1 1 118 HIS N 120.287 . 119.44 4.52 8.5136e-01 15361 1 1 1 1 160 PRO CG 26.900 . 27.14 1.18 8.3883e-01 15361 1 1 1 1 160 PRO CD 48.800 . 50.28 1.04 1.5471e-01 15361 1 1 1 1 160 PRO HB2 1.990 . 2.05 0.39 8.7773e-01 15361 1 1 1 1 160 PRO HB3 1.863 . 2.05 0.39 6.3159e-01 15361 1 1 1 1 160 PRO HG2 1.880 . 1.93 0.36 8.8954e-01 15361 1 1 1 1 160 PRO HG3 1.944 . 1.92 0.37 9.4828e-01 15361 1 1 1 1 160 PRO HD2 4.677 A 3.64 0.36 3.9697e-03 15361 1 1 1 1 160 PRO HD3 3.490 . 3.63 0.4 7.2634e-01 15361 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 18 THR ALA 0.92 15361 1 1 1 1 18 THR CYS 0.06 15361 1 1 1 1 70 PHE TYR 0.27 15361 1 1 1 1 70 PHE PHE 0.24 15361 1 1 1 1 70 PHE CYS 0.21 15361 1 1 1 1 70 PHE ILE 0.09 15361 1 1 1 1 70 PHE ASP 0.05 15361 1 1 1 1 70 PHE GLU 0.03 15361 1 1 1 1 70 PHE LEU 0.03 15361 1 1 1 1 70 PHE ASN 0.02 15361 1 1 1 1 74 ARG LYS 0.3 15361 1 1 1 1 74 ARG CYS 0.29 15361 1 1 1 1 74 ARG LEU 0.29 15361 1 1 1 1 74 ARG ARG 0.08 15361 1 1 1 1 74 ARG GLY 0.02 15361 1 1 1 1 83 PRO PRO 0.84 15361 1 1 1 1 83 PRO CYS 0.15 15361 1 1 1 1 97 GLU CYS 0.34 15361 1 1 1 1 97 GLU GLN 0.28 15361 1 1 1 1 97 GLU LYS 0.21 15361 1 1 1 1 97 GLU ARG 0.07 15361 1 1 1 1 97 GLU GLU 0.05 15361 1 1 1 1 97 GLU MET 0.01 15361 1 1 1 1 118 HIS LYS 0.15 15361 1 1 1 1 118 HIS GLN 0.14 15361 1 1 1 1 118 HIS ARG 0.13 15361 1 1 1 1 118 HIS CYS 0.11 15361 1 1 1 1 118 HIS HIS 0.11 15361 1 1 1 1 118 HIS TRP 0.11 15361 1 1 1 1 118 HIS GLU 0.1 15361 1 1 1 1 118 HIS LEU 0.06 15361 1 1 1 1 118 HIS ILE 0.04 15361 1 1 1 1 118 HIS MET 0.01 15361 1 1 1 1 160 PRO PRO 0.86 15361 1 1 1 1 160 PRO CYS 0.05 15361 1 1 1 1 160 PRO GLY 0.03 15361 1 1 1 1 160 PRO LEU 0.01 15361 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15361 _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 15361 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15361 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15361 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15361 _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_