data_AVS_bmrb_pdb_report_15740 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15740 _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 11 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15740 1 1 1 1 32 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15740 1 1 1 1 39 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15740 1 1 1 1 139 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15740 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 11 VAL C 172.957 . 175.69 2.03 1.7820e-01 15740 1 1 1 1 11 VAL CA 62.956 . 62.48 3.04 8.7558e-01 15740 1 1 1 1 11 VAL CB 31.558 . 32.66 1.91 5.6396e-01 15740 1 1 1 1 11 VAL CG1 18.838 . 21.38 1.53 9.6626e-02 15740 1 1 1 1 11 VAL CG2 21.255 . 21.31 1.76 9.7507e-01 15740 1 1 1 1 11 VAL H 6.222 . 8.29 0.71 3.5835e-03 15740 1 1 1 1 11 VAL HA 1.579 A 4.16 0.57 5.9525e-06 15740 1 1 1 1 11 VAL HB 1.292 . 1.99 0.33 3.4417e-02 15740 1 1 1 1 11 VAL HG11 0.647 . 0.84 0.27 4.7472e-01 15740 1 1 1 1 11 VAL HG12 0.647 . 0.84 0.27 4.7472e-01 15740 1 1 1 1 11 VAL HG13 0.647 . 0.84 0.27 4.7472e-01 15740 1 1 1 1 11 VAL HG21 0.267 . 0.83 0.29 5.2212e-02 15740 1 1 1 1 11 VAL HG22 0.267 . 0.83 0.29 5.2212e-02 15740 1 1 1 1 11 VAL HG23 0.267 . 0.83 0.29 5.2212e-02 15740 1 1 1 1 11 VAL N 118.935 . 121.02 4.96 6.7422e-01 15740 1 1 1 1 32 TRP C 176.770 . 176.1 1.89 7.2297e-01 15740 1 1 1 1 32 TRP CA 62.599 . 57.71 2.65 6.5051e-02 15740 1 1 1 1 32 TRP CB 27.434 . 30.16 2.19 2.1322e-01 15740 1 1 1 1 32 TRP CD1 124.981 . 126.16 1.76 5.0293e-01 15740 1 1 1 1 32 TRP CE3 119.990 . 120.38 1.5 7.9486e-01 15740 1 1 1 1 32 TRP CZ2 113.942 . 114.19 1.09 8.2002e-01 15740 1 1 1 1 32 TRP CZ3 121.590 . 121.57 1.76 9.9093e-01 15740 1 1 1 1 32 TRP CH2 125.821 . 123.75 1.34 1.2222e-01 15740 1 1 1 1 32 TRP H 9.751 . 8.35 0.84 9.5344e-02 15740 1 1 1 1 32 TRP HA 3.827 . 4.74 0.55 9.6914e-02 15740 1 1 1 1 32 TRP HB2 3.616 . 3.22 0.36 2.7133e-01 15740 1 1 1 1 32 TRP HB3 3.114 . 3.18 0.36 8.5454e-01 15740 1 1 1 1 32 TRP HD1 5.393 A 7.16 0.34 2.0247e-07 15740 1 1 1 1 32 TRP HE1 9.926 . 10.13 0.53 7.0031e-01 15740 1 1 1 1 32 TRP HE3 7.124 . 7.17 1.03 9.6438e-01 15740 1 1 1 1 32 TRP HZ2 7.185 . 7.14 0.89 9.5967e-01 15740 1 1 1 1 32 TRP HZ3 7.205 . 6.68 1.02 6.0676e-01 15740 1 1 1 1 32 TRP HH2 7.643 . 6.82 0.94 3.8128e-01 15740 1 1 1 1 32 TRP N 128.584 . 121.87 4.58 1.4266e-01 15740 1 1 1 1 32 TRP NE1 130.108 . 129.48 2.56 8.0621e-01 15740 1 1 1 1 39 PHE C 174.283 . 175.49 2.13 5.7094e-01 15740 1 1 1 1 39 PHE CA 57.898 . 58.25 2.73 8.9741e-01 15740 1 1 1 1 39 PHE CB 37.989 . 39.95 2.04 3.3641e-01 15740 1 1 1 1 39 PHE CD1 130.585 . 131.38 1.38 5.6456e-01 15740 1 1 1 1 39 PHE CD2 130.585 . 131.33 1.48 6.1470e-01 15740 1 1 1 1 39 PHE CE1 133.427 A 130.48 1.29 2.2342e-02 15740 1 1 1 1 39 PHE CE2 133.427 A 130.6 0.97 3.5634e-03 15740 1 1 1 1 39 PHE H 7.975 . 8.42 0.74 5.4761e-01 15740 1 1 1 1 39 PHE HA 4.527 . 4.62 0.58 8.7261e-01 15740 1 1 1 1 39 PHE HB2 3.310 . 2.99 0.37 3.8711e-01 15740 1 1 1 1 39 PHE HB3 2.150 . 2.97 0.38 3.0936e-02 15740 1 1 1 1 39 PHE HD1 6.870 . 6.91 0.82 9.6109e-01 15740 1 1 1 1 39 PHE HD2 6.870 . 6.89 0.86 9.8145e-01 15740 1 1 1 1 39 PHE HE1 7.148 . 6.95 0.82 8.0920e-01 15740 1 1 1 1 39 PHE HE2 7.148 . 6.94 0.86 8.0889e-01 15740 1 1 1 1 39 PHE N 112.836 . 120.69 4.18 6.0252e-02 15740 1 1 1 1 139 PHE C 177.501 . 175.49 2.13 3.4510e-01 15740 1 1 1 1 139 PHE CA 61.497 . 58.25 2.73 2.3429e-01 15740 1 1 1 1 139 PHE CB 40.588 . 39.95 2.04 7.5447e-01 15740 1 1 1 1 139 PHE CD1 130.856 . 131.38 1.38 7.0416e-01 15740 1 1 1 1 139 PHE CD2 130.856 . 131.33 1.48 7.4876e-01 15740 1 1 1 1 139 PHE CE1 133.337 A 130.48 1.29 2.6779e-02 15740 1 1 1 1 139 PHE CE2 133.337 A 130.6 0.97 4.7777e-03 15740 1 1 1 1 139 PHE H 7.708 . 8.42 0.74 3.3597e-01 15740 1 1 1 1 139 PHE HA 4.324 . 4.62 0.58 6.0981e-01 15740 1 1 1 1 139 PHE HB2 3.496 . 2.99 0.37 1.7145e-01 15740 1 1 1 1 139 PHE HB3 3.381 . 2.97 0.38 2.7944e-01 15740 1 1 1 1 139 PHE HD1 7.193 . 6.91 0.82 7.3000e-01 15740 1 1 1 1 139 PHE HD2 7.193 . 6.89 0.86 7.2459e-01 15740 1 1 1 1 139 PHE HE1 7.041 . 6.95 0.82 9.1164e-01 15740 1 1 1 1 139 PHE HE2 7.041 . 6.94 0.86 9.0651e-01 15740 1 1 1 1 139 PHE N 118.183 . 120.69 4.18 5.4867e-01 15740 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 11 VAL VAL 0.68 15740 1 1 1 1 11 VAL CYS 0.31 15740 1 1 1 1 32 TRP TRP 0.56 15740 1 1 1 1 32 TRP CYS 0.43 15740 1 1 1 1 39 PHE CYS 0.45 15740 1 1 1 1 39 PHE TYR 0.41 15740 1 1 1 1 39 PHE PHE 0.12 15740 1 1 1 1 139 PHE TYR 0.44 15740 1 1 1 1 139 PHE CYS 0.3 15740 1 1 1 1 139 PHE PHE 0.24 15740 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15740 _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 15740 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15740 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15740 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15740 _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_