data_AVS_bmrb_pdb_report_6686 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6686 _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 21 ASP Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB3" 0.9997 6686 1 1 1 1 26 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6686 1 1 1 1 27 THR Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6686 1 1 1 1 28 ILE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB" 0.9982 6686 1 1 1 1 28 ILE . . . . . . "HA > HG12" 0.9989 6686 1 1 1 1 28 ILE . . . . . . "HA > HG13" 0.9993 6686 1 1 1 1 57 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6686 1 1 1 1 60 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6686 1 1 1 1 61 ASN Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6686 1 1 1 1 62 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6686 1 1 1 1 64 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6686 1 1 1 1 65 ASP Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB3" 0.9997 6686 1 1 1 1 68 GLU Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 6686 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 21 ASP H 6.29 S 8.31 0.58 4.9628e-04 6686 1 1 1 1 21 ASP HA -3.75 A 4.59 0.32 0.0000e+00 6686 1 1 1 1 21 ASP HB2 -5.2 A 2.72 0.26 0.0000e+00 6686 1 1 1 1 21 ASP HB3 0.48 S 2.66 0.28 6.9320e-15 6686 1 1 1 1 26 GLY H 15.7 A 8.33 0.65 8.4619e-30 6686 1 1 1 1 26 GLY HA2 6.11 S 3.97 0.37 7.3039e-09 6686 1 1 1 1 26 GLY HA3 7.36 A 3.9 0.37 8.6535e-21 6686 1 1 1 1 27 THR H 21.7 A 8.24 0.62 0.0000e+00 6686 1 1 1 1 27 THR HA 7.23 A 4.46 0.48 7.8880e-09 6686 1 1 1 1 28 ILE H 8.53 . 8.28 0.68 7.1314e-01 6686 1 1 1 1 28 ILE HA -9.0 A 4.18 0.56 0.0000e+00 6686 1 1 1 1 28 ILE HB -1.13 S 1.78 0.29 1.0752e-23 6686 1 1 1 1 28 ILE HG12 -5.4 A 1.28 0.4 1.3106e-62 6686 1 1 1 1 28 ILE HG13 -3.1 A 1.19 0.41 1.2719e-25 6686 1 1 1 1 28 ILE HG21 -1.88 A 0.77 0.27 9.7216e-23 6686 1 1 1 1 28 ILE HG22 -1.88 A 0.77 0.27 9.7216e-23 6686 1 1 1 1 28 ILE HG23 -1.88 A 0.77 0.27 9.7216e-23 6686 1 1 1 1 28 ILE HD11 -1.77 A 0.68 0.29 2.9564e-17 6686 1 1 1 1 28 ILE HD12 -1.77 A 0.68 0.29 2.9564e-17 6686 1 1 1 1 28 ILE HD13 -1.77 A 0.68 0.29 2.9564e-17 6686 1 1 1 1 57 ASP H 7.01 . 8.31 0.58 2.5002e-02 6686 1 1 1 1 57 ASP HA 3.63 . 4.59 0.32 2.6998e-03 6686 1 1 1 1 57 ASP HB2 -1.17 A 2.72 0.26 1.3096e-50 6686 1 1 1 1 60 GLY H 14.8 A 8.33 0.65 2.4262e-23 6686 1 1 1 1 60 GLY HA2 6.42 S 3.97 0.37 3.5528e-11 6686 1 1 1 1 60 GLY HA3 7.69 A 3.9 0.37 1.2691e-24 6686 1 1 1 1 61 ASN H 20.4 A 8.34 0.63 1.1101e-81 6686 1 1 1 1 61 ASN HA 6.61 A 4.67 0.36 7.0895e-08 6686 1 1 1 1 61 ASN HB2 3.38 . 2.81 0.31 6.5958e-02 6686 1 1 1 1 61 ASN HB3 3.00 . 2.75 0.33 4.4871e-01 6686 1 1 1 1 62 GLY H 14.8 A 8.33 0.65 2.4262e-23 6686 1 1 1 1 62 GLY HA2 4.0 . 3.97 0.37 9.3538e-01 6686 1 1 1 1 64 ILE H 7.16 . 8.28 0.68 9.9546e-02 6686 1 1 1 1 64 ILE HA 0.4 A 4.18 0.56 1.4785e-11 6686 1 1 1 1 64 ILE HB 0.13 S 1.78 0.29 1.2730e-08 6686 1 1 1 1 64 ILE HG12 -1.41 S 1.28 0.4 1.7559e-11 6686 1 1 1 1 64 ILE HG13 -2.41 A 1.19 0.41 1.6277e-18 6686 1 1 1 1 64 ILE HG21 -0.36 S 0.77 0.27 2.8493e-05 6686 1 1 1 1 64 ILE HG22 -0.36 S 0.77 0.27 2.8493e-05 6686 1 1 1 1 64 ILE HG23 -0.36 S 0.77 0.27 2.8493e-05 6686 1 1 1 1 64 ILE HD11 -1.71 A 0.68 0.29 1.7024e-16 6686 1 1 1 1 64 ILE HD12 -1.71 A 0.68 0.29 1.7024e-16 6686 1 1 1 1 64 ILE HD13 -1.71 A 0.68 0.29 1.7024e-16 6686 1 1 1 1 65 ASP H 17.5 A 8.31 0.58 1.5264e-56 6686 1 1 1 1 65 ASP HA 8.36 A 4.59 0.32 4.8764e-32 6686 1 1 1 1 65 ASP HB2 6.77 A 2.72 0.26 1.0446e-54 6686 1 1 1 1 65 ASP HB3 10.08 A 2.66 0.28 0.0000e+00 6686 1 1 1 1 68 GLU H 9.86 . 8.33 0.59 9.5082e-03 6686 1 1 1 1 68 GLU HA 4.21 . 4.25 0.41 9.2228e-01 6686 1 1 1 1 68 GLU HB2 0.93 S 2.02 0.21 2.0976e-07 6686 1 1 1 1 68 GLU HB3 4.08 A 1.99 0.23 1.0185e-19 6686 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6686 _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 6686 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6686 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6686 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6686 _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_