data_AVS_bmrb_pdb_report_19866 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 19866 _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 41 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE21 > HA" 0.9988 19866 1 1 1 1 41 GLN . . . . . . "HE21 > HB2" 1.0000 19866 1 1 1 1 41 GLN . . . . . . "HE21 > HB3" 1.0000 19866 1 1 1 1 41 GLN . . . . . . "HE21 > HG2" 1.0000 19866 1 1 1 1 41 GLN . . . . . . "HE21 > HG3" 0.9994 19866 1 1 1 1 121 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19866 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 41 GLN C 179.209 . 176.31 1.95 1.3710e-01 19866 1 1 1 1 41 GLN CA 58.178 . 56.57 2.14 4.5241e-01 19866 1 1 1 1 41 GLN CB 29.683 . 29.19 1.82 7.8648e-01 19866 1 1 1 1 41 GLN CG 33.998 . 33.76 1.11 8.3022e-01 19866 1 1 1 1 41 GLN H 8.540 . 8.22 0.59 5.8756e-01 19866 1 1 1 1 41 GLN HA 4.260 . 4.27 0.44 9.8187e-01 19866 1 1 1 1 41 GLN HB2 2.184 . 2.05 0.25 5.9196e-01 19866 1 1 1 1 41 GLN HB3 2.184 . 2.02 0.28 5.5807e-01 19866 1 1 1 1 41 GLN HG2 2.716 . 2.32 0.27 1.4247e-01 19866 1 1 1 1 41 GLN HG3 2.595 . 2.29 0.29 2.9293e-01 19866 1 1 1 1 41 GLN HE21 2.173 A 7.24 0.45 2.0676e-29 19866 1 1 1 1 41 GLN N 120.600 . 119.89 3.6 8.4365e-01 19866 1 1 1 1 121 TYR C 174.920 . 175.4 1.99 8.0940e-01 19866 1 1 1 1 121 TYR CA 57.544 . 58.13 2.51 8.1540e-01 19866 1 1 1 1 121 TYR CB 39.858 . 39.32 2.16 8.0330e-01 19866 1 1 1 1 121 TYR CD1 133.400 . 132.77 1.17 5.9026e-01 19866 1 1 1 1 121 TYR CD2 133.400 . 132.73 1.3 6.0628e-01 19866 1 1 1 1 121 TYR CE1 118.150 . 117.93 1.19 8.5333e-01 19866 1 1 1 1 121 TYR CE2 118.150 . 117.9 1.18 8.3221e-01 19866 1 1 1 1 121 TYR H 7.765 . 8.32 0.73 4.4709e-01 19866 1 1 1 1 121 TYR HA 5.099 . 4.63 0.56 4.0231e-01 19866 1 1 1 1 121 TYR HB2 2.679 . 2.91 0.37 5.3241e-01 19866 1 1 1 1 121 TYR HB3 2.680 . 2.84 0.39 6.8162e-01 19866 1 1 1 1 121 TYR HD1 8.678 A 6.93 0.3 5.6545e-09 19866 1 1 1 1 121 TYR HD2 6.950 . 6.93 0.3 9.4685e-01 19866 1 1 1 1 121 TYR HE1 6.735 . 6.7 0.23 8.7905e-01 19866 1 1 1 1 121 TYR HE2 6.736 . 6.71 0.23 9.1000e-01 19866 1 1 1 1 121 TYR N 120.749 . 120.52 4.2 9.5652e-01 19866 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 41 GLN CYS 0.32 19866 1 1 1 1 41 GLN GLN 0.29 19866 1 1 1 1 41 GLN LYS 0.24 19866 1 1 1 1 41 GLN GLU 0.11 19866 1 1 1 1 41 GLN ARG 0.01 19866 1 1 1 1 41 GLN ILE 0.01 19866 1 1 1 1 121 TYR TYR 0.68 19866 1 1 1 1 121 TYR CYS 0.31 19866 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 19866 _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 19866 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 19866 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 19866 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 19866 _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_