data_AVS_bmrb_pdb_report_27590 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 27590 _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 71 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 27590 1 1 1 1 72 LYS Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 27590 1 1 1 1 104 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 27590 1 1 1 1 162 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 27590 1 1 1 1 172 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 27590 1 1 1 1 262 LYS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 27590 1 1 1 1 301 LYS Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 27590 1 1 1 1 316 PRO Anomalous Consistent Consistent Indeterminable Consistent Anomalous . . 27590 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 71 LYS C 179.064 . 176.64 2 2.2551e-01 27590 1 1 1 1 71 LYS CA 58.911 . 56.95 2.2 3.7273e-01 27590 1 1 1 1 71 LYS CB 32.637 . 32.79 1.78 9.3150e-01 27590 1 1 1 1 71 LYS CG 26.210 . 24.89 1.13 2.4275e-01 27590 1 1 1 1 71 LYS CD 29.740 . 28.96 1.08 4.7016e-01 27590 1 1 1 1 71 LYS CE 42.738 . 41.89 0.82 3.0107e-01 27590 1 1 1 1 71 LYS H 7.795 . 8.19 0.6 5.1032e-01 27590 1 1 1 1 71 LYS N 114.518 . 121.05 3.77 8.3162e-02 27590 1 1 1 1 71 LYS NZ 119.425 A 33.81 2.81 0.0000e+00 27590 1 1 1 1 72 LYS C 176.707 . 176.64 2 9.7328e-01 27590 1 1 1 1 72 LYS CA 57.994 . 56.95 2.2 6.3511e-01 27590 1 1 1 1 72 LYS CB 31.829 . 32.79 1.78 5.8927e-01 27590 1 1 1 1 72 LYS CG 24.837 . 24.89 1.13 9.6259e-01 27590 1 1 1 1 72 LYS CD 28.096 . 28.96 1.08 4.2371e-01 27590 1 1 1 1 72 LYS CE 42.088 . 41.89 0.82 8.0920e-01 27590 1 1 1 1 72 LYS N 122.395 . 121.05 3.77 7.2127e-01 27590 1 1 1 1 72 LYS NZ 120.786 A 33.81 2.81 0.0000e+00 27590 1 1 1 1 104 LYS C 174.711 . 176.64 2 3.3480e-01 27590 1 1 1 1 104 LYS CA 51.702 . 56.95 2.2 1.7058e-02 27590 1 1 1 1 104 LYS CB 30.183 . 32.79 1.78 1.4303e-01 27590 1 1 1 1 104 LYS CG 23.396 . 24.89 1.13 1.8613e-01 27590 1 1 1 1 104 LYS CD 27.366 . 28.96 1.08 1.3996e-01 27590 1 1 1 1 104 LYS CE 43.392 . 41.89 0.82 6.6995e-02 27590 1 1 1 1 104 LYS H 9.234 . 8.19 0.6 8.1859e-02 27590 1 1 1 1 104 LYS N 124.532 . 121.05 3.77 3.5569e-01 27590 1 1 1 1 104 LYS NZ 121.909 A 33.81 2.81 0.0000e+00 27590 1 1 1 1 162 LYS C 174.777 . 176.64 2 3.5160e-01 27590 1 1 1 1 162 LYS CA 56.409 . 56.95 2.2 8.0575e-01 27590 1 1 1 1 162 LYS CB 32.474 . 32.79 1.78 8.5909e-01 27590 1 1 1 1 162 LYS CG 26.575 . 24.89 1.13 1.3592e-01 27590 1 1 1 1 162 LYS CD 31.576 . 28.96 1.08 1.5426e-02 27590 1 1 1 1 162 LYS CE 42.937 . 41.89 0.82 2.0166e-01 27590 1 1 1 1 162 LYS H 7.614 . 8.19 0.6 3.3706e-01 27590 1 1 1 1 162 LYS N 129.027 . 121.05 3.77 3.4352e-02 27590 1 1 1 1 162 LYS NZ 119.778 A 33.81 2.81 0.0000e+00 27590 1 1 1 1 172 LYS C 174.912 . 176.64 2 3.8759e-01 27590 1 1 1 1 172 LYS CA 53.762 . 56.95 2.2 1.4731e-01 27590 1 1 1 1 172 LYS CB 37.745 . 32.79 1.78 5.3741e-03 27590 1 1 1 1 172 LYS CG 24.417 . 24.89 1.13 6.7552e-01 27590 1 1 1 1 172 LYS CD 28.704 . 28.96 1.08 8.1263e-01 27590 1 1 1 1 172 LYS CE 42.132 . 41.89 0.82 7.6790e-01 27590 1 1 1 1 172 LYS H 8.456 . 8.19 0.6 6.5752e-01 27590 1 1 1 1 172 LYS N 122.229 . 121.05 3.77 7.5448e-01 27590 1 1 1 1 172 LYS NZ 120.647 A 33.81 2.81 0.0000e+00 27590 1 1 1 1 262 LYS C 177.574 . 176.64 2 6.4050e-01 27590 1 1 1 1 262 LYS CA 58.127 . 56.95 2.2 5.9265e-01 27590 1 1 1 1 262 LYS CB 32.378 . 32.79 1.78 8.1696e-01 27590 1 1 1 1 262 LYS CG 24.897 . 24.89 1.13 9.9506e-01 27590 1 1 1 1 262 LYS CD 30.500 . 28.96 1.08 1.5389e-01 27590 1 1 1 1 262 LYS CE 41.490 . 41.89 0.82 6.2569e-01 27590 1 1 1 1 262 LYS H 7.458 . 8.19 0.6 2.2246e-01 27590 1 1 1 1 262 LYS N 118.383 . 121.05 3.77 4.7930e-01 27590 1 1 1 1 262 LYS NZ 119.614 A 33.81 2.81 0.0000e+00 27590 1 1 1 1 301 LYS C 177.464 . 176.64 2 6.8034e-01 27590 1 1 1 1 301 LYS CA 59.234 . 56.95 2.2 2.9919e-01 27590 1 1 1 1 301 LYS CB 33.914 . 32.79 1.78 5.2774e-01 27590 1 1 1 1 301 LYS CG 26.620 . 24.89 1.13 1.2578e-01 27590 1 1 1 1 301 LYS CD 29.373 . 28.96 1.08 7.0216e-01 27590 1 1 1 1 301 LYS CE 44.091 . 41.89 0.82 7.2715e-03 27590 1 1 1 1 301 LYS N 124.577 . 121.05 3.77 3.4951e-01 27590 1 1 1 1 301 LYS NZ 120.636 A 33.81 2.81 0.0000e+00 27590 1 1 1 1 316 PRO C 177.761 . 176.75 1.51 5.0315e-01 27590 1 1 1 1 316 PRO CA 65.205 . 63.33 1.52 2.1737e-01 27590 1 1 1 1 316 PRO CB 31.754 . 31.85 1.18 9.3516e-01 27590 1 1 1 1 316 PRO CG 27.530 . 27.17 1.09 7.4119e-01 27590 1 1 1 1 316 PRO CD 50.791 . 50.32 0.99 6.3425e-01 27590 1 1 1 1 316 PRO N 100.833 A 134.16 6.62 4.7962e-07 27590 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 71 LYS CYS 0.41 27590 1 1 1 1 71 LYS ARG 0.3 27590 1 1 1 1 71 LYS LYS 0.24 27590 1 1 1 1 71 LYS GLY 0.02 27590 1 1 1 1 72 LYS CYS 0.38 27590 1 1 1 1 72 LYS LYS 0.36 27590 1 1 1 1 72 LYS ARG 0.23 27590 1 1 1 1 104 LYS ARG 0.46 27590 1 1 1 1 104 LYS GLY 0.23 27590 1 1 1 1 104 LYS CYS 0.2 27590 1 1 1 1 104 LYS ALA 0.06 27590 1 1 1 1 104 LYS LYS 0.01 27590 1 1 1 1 104 LYS LEU 0.01 27590 1 1 1 1 162 LYS ARG 0.48 27590 1 1 1 1 162 LYS CYS 0.43 27590 1 1 1 1 162 LYS LYS 0.04 27590 1 1 1 1 162 LYS GLY 0.03 27590 1 1 1 1 172 LYS CYS 0.69 27590 1 1 1 1 172 LYS LYS 0.15 27590 1 1 1 1 172 LYS ARG 0.09 27590 1 1 1 1 172 LYS GLY 0.03 27590 1 1 1 1 172 LYS ALA 0.02 27590 1 1 1 1 262 LYS CYS 0.53 27590 1 1 1 1 262 LYS LYS 0.4 27590 1 1 1 1 262 LYS ARG 0.05 27590 1 1 1 1 301 LYS CYS 0.49 27590 1 1 1 1 301 LYS ARG 0.29 27590 1 1 1 1 301 LYS GLY 0.18 27590 1 1 1 1 301 LYS LYS 0.02 27590 1 1 1 1 316 PRO PRO 0.86 27590 1 1 1 1 316 PRO CYS 0.13 27590 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 27590 _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 27590 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 27590 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 27590 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 27590 _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_