data_AVS_bmrb_pdb_report_11351 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11351 _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 14 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11351 1 1 1 1 74 ASP Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9995 11351 1 1 1 1 74 ASP . . . . . . "HA > HB3" 0.9997 11351 1 1 1 1 75 PRO Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 11351 1 1 1 1 113 TYR Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE1 > HA" 1.0000 11351 1 1 1 1 113 TYR . . . . . . "HE2 > HA" 0.9994 11351 1 1 1 1 139 ASP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11351 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 14 VAL C 174.650 . 175.69 2.03 6.0843e-01 11351 1 1 1 1 14 VAL CA 64.032 . 62.48 3.04 6.0968e-01 11351 1 1 1 1 14 VAL CB 30.288 . 32.66 1.91 2.1428e-01 11351 1 1 1 1 14 VAL CG1 21.717 . 21.38 1.53 8.2567e-01 11351 1 1 1 1 14 VAL CG2 19.541 . 21.31 1.76 3.1484e-01 11351 1 1 1 1 14 VAL H 11.427 A 8.29 0.71 9.9476e-06 11351 1 1 1 1 14 VAL HA 3.884 . 4.16 0.57 6.2824e-01 11351 1 1 1 1 14 VAL HB 1.725 . 1.99 0.33 4.2196e-01 11351 1 1 1 1 14 VAL HG11 0.897 . 0.84 0.27 8.3280e-01 11351 1 1 1 1 14 VAL HG12 0.897 . 0.84 0.27 8.3280e-01 11351 1 1 1 1 14 VAL HG13 0.897 . 0.84 0.27 8.3280e-01 11351 1 1 1 1 14 VAL HG21 0.667 . 0.83 0.29 5.7407e-01 11351 1 1 1 1 14 VAL HG22 0.667 . 0.83 0.29 5.7407e-01 11351 1 1 1 1 14 VAL HG23 0.667 . 0.83 0.29 5.7407e-01 11351 1 1 1 1 14 VAL N 128.011 . 121.02 4.96 1.5869e-01 11351 1 1 1 1 74 ASP C 176.539 . 176.41 1.77 9.4190e-01 11351 1 1 1 1 74 ASP CA 50.242 . 54.52 2.1 4.1636e-02 11351 1 1 1 1 74 ASP CB 41.958 . 40.7 1.67 4.5127e-01 11351 1 1 1 1 74 ASP H 7.829 . 8.33 0.57 3.7943e-01 11351 1 1 1 1 74 ASP HA 1.685 A 4.61 0.31 3.8919e-21 11351 1 1 1 1 74 ASP HB2 2.305 . 2.74 0.29 1.3361e-01 11351 1 1 1 1 74 ASP HB3 2.197 . 2.7 0.29 8.2833e-02 11351 1 1 1 1 74 ASP N 121.627 . 120.73 4.2 8.3088e-01 11351 1 1 1 1 75 PRO C 177.417 . 176.7 1.69 6.7138e-01 11351 1 1 1 1 75 PRO CA 64.408 . 63.3 1.64 4.9929e-01 11351 1 1 1 1 75 PRO CB 30.721 . 31.81 1.54 4.7948e-01 11351 1 1 1 1 75 PRO CG 27.970 . 27.14 1.18 4.8181e-01 11351 1 1 1 1 75 PRO CD 49.297 . 50.28 1.04 3.4456e-01 11351 1 1 1 1 75 PRO HA 2.856 S 4.41 0.36 1.5840e-05 11351 1 1 1 1 75 PRO HB2 0.635 S 2.05 0.39 2.8540e-04 11351 1 1 1 1 75 PRO HB3 -0.457 A 2.05 0.39 1.2912e-10 11351 1 1 1 1 75 PRO HG2 1.265 . 1.93 0.36 6.4715e-02 11351 1 1 1 1 75 PRO HG3 0.566 S 1.92 0.37 2.5275e-04 11351 1 1 1 1 75 PRO HD2 2.020 S 3.64 0.36 6.7953e-06 11351 1 1 1 1 75 PRO HD3 1.952 S 3.63 0.4 2.7287e-05 11351 1 1 1 1 113 TYR C 174.027 . 175.39 1.89 4.7081e-01 11351 1 1 1 1 113 TYR CA 54.931 . 58.02 2.64 2.4197e-01 11351 1 1 1 1 113 TYR CB 43.190 . 39.16 2.23 7.0735e-02 11351 1 1 1 1 113 TYR CD1 133.093 . 132.54 1.35 6.8208e-01 11351 1 1 1 1 113 TYR CD2 133.093 . 132.26 1.99 6.7551e-01 11351 1 1 1 1 113 TYR CE1 117.162 . 117.81 2.09 7.5652e-01 11351 1 1 1 1 113 TYR CE2 117.162 . 117.91 2.6 7.7358e-01 11351 1 1 1 1 113 TYR H 8.726 . 8.37 0.75 6.3502e-01 11351 1 1 1 1 113 TYR HA 6.700 A 4.63 0.56 2.1865e-04 11351 1 1 1 1 113 TYR HB2 2.936 . 2.91 0.37 9.4398e-01 11351 1 1 1 1 113 TYR HB3 2.771 . 2.91 0.37 7.0716e-01 11351 1 1 1 1 113 TYR HD1 6.926 . 6.87 0.65 9.3134e-01 11351 1 1 1 1 113 TYR HD2 6.926 . 6.86 0.68 9.2268e-01 11351 1 1 1 1 113 TYR HE1 6.450 . 6.64 0.58 7.4322e-01 11351 1 1 1 1 113 TYR HE2 6.450 . 6.63 0.61 7.6793e-01 11351 1 1 1 1 113 TYR N 123.930 . 120.79 4.69 5.0317e-01 11351 1 1 1 1 139 ASP C 175.210 . 176.41 1.77 4.9779e-01 11351 1 1 1 1 139 ASP CA 53.651 . 54.52 2.1 6.7901e-01 11351 1 1 1 1 139 ASP CB 40.754 . 40.7 1.67 9.7420e-01 11351 1 1 1 1 139 ASP H 5.172 A 8.33 0.57 3.0187e-08 11351 1 1 1 1 139 ASP HA 4.410 . 4.61 0.31 5.1882e-01 11351 1 1 1 1 139 ASP HB2 3.061 . 2.74 0.29 2.6834e-01 11351 1 1 1 1 139 ASP HB3 2.860 . 2.7 0.29 5.8114e-01 11351 1 1 1 1 139 ASP N 124.500 . 120.73 4.2 3.6939e-01 11351 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 14 VAL VAL 0.81 11351 1 1 1 1 14 VAL CYS 0.18 11351 1 1 1 1 74 ASP ASP 0.31 11351 1 1 1 1 74 ASP CYS 0.18 11351 1 1 1 1 74 ASP LEU 0.16 11351 1 1 1 1 74 ASP ASN 0.15 11351 1 1 1 1 74 ASP GLY 0.05 11351 1 1 1 1 74 ASP LYS 0.04 11351 1 1 1 1 74 ASP ARG 0.03 11351 1 1 1 1 74 ASP PHE 0.02 11351 1 1 1 1 74 ASP TYR 0.01 11351 1 1 1 1 75 PRO PRO 0.85 11351 1 1 1 1 75 PRO CYS 0.13 11351 1 1 1 1 113 TYR TYR 0.47 11351 1 1 1 1 113 TYR CYS 0.36 11351 1 1 1 1 113 TYR GLY 0.15 11351 1 1 1 1 139 ASP ASP 0.31 11351 1 1 1 1 139 ASP ASN 0.17 11351 1 1 1 1 139 ASP LEU 0.15 11351 1 1 1 1 139 ASP CYS 0.11 11351 1 1 1 1 139 ASP PHE 0.07 11351 1 1 1 1 139 ASP LYS 0.07 11351 1 1 1 1 139 ASP TYR 0.06 11351 1 1 1 1 139 ASP ARG 0.01 11351 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11351 _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 11351 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11351 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11351 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11351 _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_