data_AVS_bmrb_pdb_report_25907 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25907 _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 HIS Anomalous Consistent Consistent Anomalous Consistent Anomalous . . 25907 1 1 1 1 38 ARG Anomalous Suspicious Consistent Consistent Anomalous Anomalous . . 25907 1 1 1 1 46 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25907 1 1 1 1 67 TYR Anomalous Suspicious Suspicious Anomalous Suspicious Consistent "HE1 > HA" 1.0000 25907 1 1 1 1 67 TYR . . . . . . "HE2 > HA" 0.9994 25907 1 1 1 1 67 TYR . . . . . . "HE1 > HB3" 1.0000 25907 1 1 1 1 67 TYR . . . . . . "HE2 > HB3" 1.0000 25907 1 1 1 1 80 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 25907 1 1 1 1 91 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 25907 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 25907 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 HIS C 173.758 . 175.25 1.97 4.4883e-01 25907 1 1 1 1 18 HIS CA 53.843 . 56.52 2.31 2.4651e-01 25907 1 1 1 1 18 HIS CB 32.322 . 30.24 2.07 3.1451e-01 25907 1 1 1 1 18 HIS CD2 126.316 . 120.49 3.42 8.8473e-02 25907 1 1 1 1 18 HIS CE1 135.311 . 137.71 2.12 2.5780e-01 25907 1 1 1 1 18 HIS H 6.341 . 8.24 0.68 5.2279e-03 25907 1 1 1 1 18 HIS HA 3.678 . 4.61 0.43 3.0201e-02 25907 1 1 1 1 18 HIS HB2 0.773 S 3.1 0.36 1.0205e-10 25907 1 1 1 1 18 HIS HB3 1.098 S 3.04 0.38 3.2126e-07 25907 1 1 1 1 18 HIS HD1 9.652 . 8.68 2.62 7.1064e-01 25907 1 1 1 1 18 HIS HD2 0.124 A 7 0.43 1.4836e-57 25907 1 1 1 1 18 HIS HE1 0.506 A 7.95 0.48 3.0469e-54 25907 1 1 1 1 18 HIS N 113.961 . 119.69 4 1.5207e-01 25907 1 1 1 1 18 HIS ND1 129.987 A 195.02 18.51 4.4241e-04 25907 1 1 1 1 38 ARG C 174.785 . 176.41 2.03 4.2343e-01 25907 1 1 1 1 38 ARG CA 55.137 . 56.77 2.31 4.7961e-01 25907 1 1 1 1 38 ARG CB 33.569 . 30.7 1.83 1.1694e-01 25907 1 1 1 1 38 ARG CG 26.507 . 27.21 1.2 5.5799e-01 25907 1 1 1 1 38 ARG CD 45.219 . 43.16 0.88 1.9295e-02 25907 1 1 1 1 38 ARG CZ 184.497 A 159.97 2.95 9.2344e-17 25907 1 1 1 1 38 ARG H 8.278 . 8.24 0.61 9.5033e-01 25907 1 1 1 1 38 ARG HA 4.697 . 4.3 0.46 3.8811e-01 25907 1 1 1 1 38 ARG HB2 1.996 . 1.79 0.27 4.4549e-01 25907 1 1 1 1 38 ARG HB3 2.153 . 1.76 0.28 1.6045e-01 25907 1 1 1 1 38 ARG HG2 1.960 . 1.57 0.27 1.4861e-01 25907 1 1 1 1 38 ARG HG3 2.280 . 1.54 0.29 1.0719e-02 25907 1 1 1 1 38 ARG HD2 3.178 . 3.12 0.24 8.0904e-01 25907 1 1 1 1 38 ARG HD3 3.178 . 3.1 0.26 7.6418e-01 25907 1 1 1 1 38 ARG HE 7.866 . 7.4 0.63 4.5949e-01 25907 1 1 1 1 38 ARG HH11 6.725 . 6.91 0.46 6.8756e-01 25907 1 1 1 1 38 ARG N 123.918 . 120.8 3.68 3.9684e-01 25907 1 1 1 1 38 ARG NE 121.280 A 84.63 1.68 0.0000e+00 25907 1 1 1 1 46 TYR C 173.982 . 175.4 1.99 4.7612e-01 25907 1 1 1 1 46 TYR CA 57.630 . 58.13 2.51 8.4210e-01 25907 1 1 1 1 46 TYR CB 39.354 . 39.32 2.16 9.8744e-01 25907 1 1 1 1 46 TYR CD1 131.684 . 132.77 1.17 3.5330e-01 25907 1 1 1 1 46 TYR CD2 132.976 . 132.73 1.3 8.4991e-01 25907 1 1 1 1 46 TYR CE1 116.597 . 117.93 1.19 2.6264e-01 25907 1 1 1 1 46 TYR CE2 119.025 . 117.9 1.18 3.4039e-01 25907 1 1 1 1 46 TYR H 7.140 . 8.32 0.73 1.0600e-01 25907 1 1 1 1 46 TYR HA 4.068 . 4.63 0.56 3.1559e-01 25907 1 1 1 1 46 TYR HB2 0.980 S 2.91 0.37 1.8262e-07 25907 1 1 1 1 46 TYR HB3 2.249 . 2.84 0.39 1.2967e-01 25907 1 1 1 1 46 TYR HD1 6.185 . 6.93 0.3 1.3016e-02 25907 1 1 1 1 46 TYR HD2 4.845 A 6.93 0.3 3.6529e-12 25907 1 1 1 1 46 TYR HE1 6.194 . 6.7 0.23 2.7807e-02 25907 1 1 1 1 46 TYR HE2 6.870 . 6.71 0.23 4.8665e-01 25907 1 1 1 1 46 TYR N 120.010 . 120.52 4.2 9.0335e-01 25907 1 1 1 1 67 TYR C 176.645 . 175.4 1.99 5.3156e-01 25907 1 1 1 1 67 TYR CA 60.211 . 58.13 2.51 4.0706e-01 25907 1 1 1 1 67 TYR CB 40.547 . 39.32 2.16 5.7000e-01 25907 1 1 1 1 67 TYR CE1 132.086 S 117.93 1.19 1.2446e-32 25907 1 1 1 1 67 TYR H 8.327 . 8.32 0.73 9.9235e-01 25907 1 1 1 1 67 TYR HA 3.599 . 4.63 0.56 6.5611e-02 25907 1 1 1 1 67 TYR HB2 2.732 . 2.91 0.37 6.3046e-01 25907 1 1 1 1 67 TYR HB3 3.335 . 2.84 0.39 2.0436e-01 25907 1 1 1 1 67 TYR HE1 3.009 A 6.7 0.23 5.9202e-58 25907 1 1 1 1 67 TYR HE2 3.009 A 6.71 0.23 2.9359e-58 25907 1 1 1 1 67 TYR N 120.521 . 120.52 4.2 9.9981e-01 25907 1 1 1 1 80 MET C 171.649 . 176.18 2.09 3.0163e-02 25907 1 1 1 1 80 MET CA 56.151 . 56.11 2.23 9.8533e-01 25907 1 1 1 1 80 MET CB 27.182 . 32.99 2.24 9.5182e-03 25907 1 1 1 1 80 MET CG 28.108 . 32.01 1.24 1.6508e-03 25907 1 1 1 1 80 MET CE 15.605 . 17.07 1.58 3.5382e-01 25907 1 1 1 1 80 MET H 7.128 . 8.26 0.6 5.9205e-02 25907 1 1 1 1 80 MET HA 3.122 . 4.41 0.48 7.2892e-03 25907 1 1 1 1 80 MET HB2 -2.572 A 2.03 0.34 9.6794e-42 25907 1 1 1 1 80 MET HB3 -0.227 S 1.99 0.34 7.0032e-11 25907 1 1 1 1 80 MET HG2 -3.741 A 2.42 0.35 2.3421e-69 25907 1 1 1 1 80 MET HG3 -1.892 A 2.39 0.38 1.8791e-29 25907 1 1 1 1 80 MET HE1 -3.278 A 1.89 0.46 2.7517e-29 25907 1 1 1 1 80 MET HE2 -3.278 A 1.89 0.46 2.7517e-29 25907 1 1 1 1 80 MET HE3 -3.278 A 1.89 0.46 2.7517e-29 25907 1 1 1 1 80 MET N 123.683 . 120.09 3.57 3.1420e-01 25907 1 1 1 1 91 ARG C 177.686 . 176.41 2.03 5.2963e-01 25907 1 1 1 1 91 ARG CA 61.567 . 56.77 2.31 3.7836e-02 25907 1 1 1 1 91 ARG CB 31.709 . 30.7 1.83 5.8138e-01 25907 1 1 1 1 91 ARG CG 30.772 . 27.21 1.2 2.9942e-03 25907 1 1 1 1 91 ARG CD 44.248 . 43.16 0.88 2.1632e-01 25907 1 1 1 1 91 ARG H 7.528 . 8.24 0.61 2.4312e-01 25907 1 1 1 1 91 ARG HA 3.849 . 4.3 0.46 3.2687e-01 25907 1 1 1 1 91 ARG HB2 1.934 . 1.79 0.27 5.9380e-01 25907 1 1 1 1 91 ARG HB3 2.202 . 1.76 0.28 1.1443e-01 25907 1 1 1 1 91 ARG HG2 1.320 . 1.57 0.27 3.5448e-01 25907 1 1 1 1 91 ARG HG3 1.804 . 1.54 0.29 3.6264e-01 25907 1 1 1 1 91 ARG HD2 3.288 . 3.12 0.24 4.8393e-01 25907 1 1 1 1 91 ARG HD3 3.371 . 3.1 0.26 2.9727e-01 25907 1 1 1 1 91 ARG HE 6.317 . 7.4 0.63 8.5606e-02 25907 1 1 1 1 91 ARG N 117.576 . 120.8 3.68 3.8098e-01 25907 1 1 1 1 91 ARG NE 119.999 A 84.63 1.68 0.0000e+00 25907 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 HIS TRP 0.43 25907 1 1 1 1 18 HIS CYS 0.4 25907 1 1 1 1 18 HIS HIS 0.15 25907 1 1 1 1 38 ARG GLY 0.58 25907 1 1 1 1 38 ARG CYS 0.39 25907 1 1 1 1 38 ARG GLU 0.01 25907 1 1 1 1 46 TYR TYR 0.61 25907 1 1 1 1 46 TYR CYS 0.38 25907 1 1 1 1 67 TYR PHE 0.7 25907 1 1 1 1 67 TYR CYS 0.29 25907 1 1 1 1 80 MET CYS 0.91 25907 1 1 1 1 80 MET ALA 0.08 25907 1 1 1 1 91 ARG CYS 0.59 25907 1 1 1 1 91 ARG GLY 0.39 25907 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25907 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 25907 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25907 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25907 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25907 _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_