data_AVS_bmrb_pdb_report_4706 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4706 _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 12 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4706 1 1 1 1 47 ASN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4706 1 1 1 1 55 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4706 1 1 1 1 132 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4706 1 1 1 1 139 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 4706 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 12 HIS CA 56.051 . 56.52 2.31 8.3911e-01 4706 1 1 1 1 12 HIS CB 34.437 . 30.24 2.07 4.2608e-02 4706 1 1 1 1 12 HIS CD2 117.286 . 120.49 3.42 3.4884e-01 4706 1 1 1 1 12 HIS CE1 137.296 . 137.71 2.12 8.4517e-01 4706 1 1 1 1 12 HIS H 6.527 . 8.24 0.68 1.1765e-02 4706 1 1 1 1 12 HIS HA 4.836 . 4.61 0.43 5.9918e-01 4706 1 1 1 1 12 HIS HB2 2.820 . 3.1 0.36 4.3670e-01 4706 1 1 1 1 12 HIS HB3 3.087 . 3.04 0.38 9.0157e-01 4706 1 1 1 1 12 HIS HD2 6.146 . 7 0.43 4.7028e-02 4706 1 1 1 1 12 HIS HE1 7.644 . 7.95 0.48 5.2380e-01 4706 1 1 1 1 12 HIS N 121.307 . 119.69 4 6.8603e-01 4706 1 1 1 1 12 HIS ND1 242.761 A 195.02 18.51 9.9029e-03 4706 1 1 1 1 12 HIS NE2 171.164 . 182.41 14.4 4.3482e-01 4706 1 1 1 1 47 ASN CA 49.016 . 53.54 1.88 1.6111e-02 4706 1 1 1 1 47 ASN CB 37.822 . 38.69 1.69 6.0752e-01 4706 1 1 1 1 47 ASN H 7.764 . 8.34 0.63 3.6057e-01 4706 1 1 1 1 47 ASN HA 4.653 . 4.67 0.36 9.6234e-01 4706 1 1 1 1 47 ASN HB2 -0.265 A 2.81 0.31 3.4297e-23 4706 1 1 1 1 47 ASN HB3 1.359 S 2.75 0.33 2.4961e-05 4706 1 1 1 1 47 ASN HD21 7.949 . 7.35 0.48 2.1206e-01 4706 1 1 1 1 47 ASN HD22 6.739 . 7.14 0.49 4.1315e-01 4706 1 1 1 1 47 ASN N 118.414 . 118.93 4.03 8.9812e-01 4706 1 1 1 1 47 ASN ND2 118.607 . 112.75 2.23 8.6279e-03 4706 1 1 1 1 55 TYR CA 57.016 . 58.13 2.51 6.5717e-01 4706 1 1 1 1 55 TYR CB 38.266 . 39.32 2.16 6.2558e-01 4706 1 1 1 1 55 TYR CD1 130.933 . 132.77 1.17 1.1640e-01 4706 1 1 1 1 55 TYR CD2 130.933 . 132.73 1.3 1.6688e-01 4706 1 1 1 1 55 TYR CE1 116.636 . 117.93 1.19 2.7686e-01 4706 1 1 1 1 55 TYR CE2 116.636 . 117.9 1.18 2.8409e-01 4706 1 1 1 1 55 TYR H 8.885 . 8.32 0.73 4.3895e-01 4706 1 1 1 1 55 TYR HA 4.354 . 4.63 0.56 6.2211e-01 4706 1 1 1 1 55 TYR HB2 0.304 A 2.91 0.37 1.8782e-12 4706 1 1 1 1 55 TYR HB3 1.528 S 2.84 0.39 7.6793e-04 4706 1 1 1 1 55 TYR HD1 6.117 . 6.93 0.3 6.7283e-03 4706 1 1 1 1 55 TYR HD2 6.117 . 6.93 0.3 6.7283e-03 4706 1 1 1 1 55 TYR HE1 6.398 . 6.7 0.23 1.8917e-01 4706 1 1 1 1 55 TYR HE2 6.398 . 6.71 0.23 1.7493e-01 4706 1 1 1 1 55 TYR N 127.944 . 120.52 4.2 7.7125e-02 4706 1 1 1 1 132 HIS CA 53.822 . 56.52 2.31 2.4282e-01 4706 1 1 1 1 132 HIS CB 33.313 . 30.24 2.07 1.3767e-01 4706 1 1 1 1 132 HIS CD2 112.208 . 120.49 3.42 1.5451e-02 4706 1 1 1 1 132 HIS CE1 140.642 . 137.71 2.12 1.6666e-01 4706 1 1 1 1 132 HIS H 9.466 . 8.24 0.68 7.1398e-02 4706 1 1 1 1 132 HIS HA 5.283 . 4.61 0.43 1.1756e-01 4706 1 1 1 1 132 HIS HB2 2.819 . 3.1 0.36 4.3506e-01 4706 1 1 1 1 132 HIS HB3 2.819 . 3.04 0.38 5.6085e-01 4706 1 1 1 1 132 HIS HD2 6.683 . 7 0.43 4.6100e-01 4706 1 1 1 1 132 HIS HE1 8.013 . 7.95 0.48 8.9558e-01 4706 1 1 1 1 132 HIS N 126.545 . 119.69 4 8.6575e-02 4706 1 1 1 1 132 HIS ND1 255.001 A 195.02 18.51 1.1934e-03 4706 1 1 1 1 132 HIS NE2 165.382 . 182.41 14.4 2.3701e-01 4706 1 1 1 1 139 TYR CA 56.504 . 58.13 2.51 5.1711e-01 4706 1 1 1 1 139 TYR CB 39.034 . 39.32 2.16 8.9466e-01 4706 1 1 1 1 139 TYR CD1 132.856 . 132.77 1.17 9.4141e-01 4706 1 1 1 1 139 TYR CD2 132.856 . 132.73 1.3 9.2279e-01 4706 1 1 1 1 139 TYR CE1 141.104 A 117.93 1.19 1.8263e-84 4706 1 1 1 1 139 TYR CE2 141.104 A 117.9 1.18 4.3523e-86 4706 1 1 1 1 139 TYR H 7.640 . 8.32 0.73 3.5159e-01 4706 1 1 1 1 139 TYR HA 4.812 . 4.63 0.56 7.4518e-01 4706 1 1 1 1 139 TYR HB2 2.753 . 2.91 0.37 6.7133e-01 4706 1 1 1 1 139 TYR HB3 3.234 . 2.84 0.39 3.1237e-01 4706 1 1 1 1 139 TYR HD1 7.039 . 6.93 0.3 7.1636e-01 4706 1 1 1 1 139 TYR HD2 7.039 . 6.93 0.3 7.1636e-01 4706 1 1 1 1 139 TYR HE1 6.537 . 6.7 0.23 4.7851e-01 4706 1 1 1 1 139 TYR HE2 6.537 . 6.71 0.23 4.5195e-01 4706 1 1 1 1 139 TYR N 117.622 . 120.52 4.2 4.9019e-01 4706 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 12 HIS CYS 0.63 4706 1 1 1 1 12 HIS HIS 0.23 4706 1 1 1 1 12 HIS TRP 0.06 4706 1 1 1 1 12 HIS TYR 0.06 4706 1 1 1 1 47 ASN ASN 0.64 4706 1 1 1 1 47 ASN CYS 0.18 4706 1 1 1 1 47 ASN GLY 0.08 4706 1 1 1 1 47 ASN ASP 0.04 4706 1 1 1 1 47 ASN PHE 0.01 4706 1 1 1 1 47 ASN TYR 0.01 4706 1 1 1 1 55 TYR CYS 0.65 4706 1 1 1 1 55 TYR TYR 0.34 4706 1 1 1 1 132 HIS CYS 0.62 4706 1 1 1 1 132 HIS TRP 0.33 4706 1 1 1 1 132 HIS HIS 0.03 4706 1 1 1 1 139 TYR CYS 0.51 4706 1 1 1 1 139 TYR PHE 0.48 4706 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4706 _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 4706 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4706 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4706 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4706 _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_