data_AVS_bmrb_pdb_report_5048 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5048 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5048 1 1 1 1 6 ASN Anomalous Indeterminable Consistent Anomalous Indeterminable Suspicious . . 5048 1 1 1 1 41 LYS Anomalous Indeterminable Consistent Suspicious Indeterminable Anomalous . . 5048 1 1 1 1 83 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5048 1 1 1 1 96 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5048 1 1 1 1 98 GLN Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5048 1 1 1 1 109 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Suspicious "HE21 > HA" 0.9988 5048 1 1 1 1 109 GLN . . . . . . "HE22 > HA" 0.9976 5048 1 1 1 1 117 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5048 1 1 1 1 121 ARG Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 5048 1 1 1 1 6 ASN H 8.48 . 8.37 0.65 8.6562e-01 5048 1 1 1 1 6 ASN HA 4.40 . 4.7 0.39 4.4176e-01 5048 1 1 1 1 6 ASN HB2 3.15 . 2.8 0.34 3.0329e-01 5048 1 1 1 1 6 ASN HB3 2.52 . 2.78 0.34 4.4445e-01 5048 1 1 1 1 6 ASN HD21 9.58 M 7.27 0.52 8.8999e-06 5048 1 1 1 1 6 ASN HD22 7.80 . 7.2 0.52 2.4856e-01 5048 1 1 1 1 6 ASN N 116.4 . 119.13 4.42 5.3681e-01 5048 1 1 1 1 6 ASN ND2 121.8 S 112.83 2.6 5.6059e-04 5048 1 1 1 1 41 LYS H 8.78 . 8.22 0.64 3.8157e-01 5048 1 1 1 1 41 LYS HA 5.27 . 4.28 0.45 2.7807e-02 5048 1 1 1 1 41 LYS HB2 0.95 S 1.79 0.25 7.7942e-04 5048 1 1 1 1 41 LYS HB3 0.83 S 1.78 0.26 2.5834e-04 5048 1 1 1 1 41 LYS HG2 0.44 S 1.38 0.27 4.9865e-04 5048 1 1 1 1 41 LYS HG3 0.09 S 1.37 0.29 1.0158e-05 5048 1 1 1 1 41 LYS HD2 1.07 . 1.61 0.25 3.0773e-02 5048 1 1 1 1 41 LYS HD3 0.38 S 1.61 0.25 8.6544e-07 5048 1 1 1 1 41 LYS HE2 1.98 S 2.93 0.2 2.0342e-06 5048 1 1 1 1 41 LYS HE3 2.16 S 2.93 0.2 1.1812e-04 5048 1 1 1 1 41 LYS HZ 7.39 . 7.52 0.36 7.1802e-01 5048 1 1 1 1 41 LYS N 117.4 . 121.16 4.11 3.6027e-01 5048 1 1 1 1 41 LYS NZ 31.0 M 71.86 52.41 4.3561e-01 5048 1 1 1 1 83 CYS H 8.78 . 8.42 0.66 5.8544e-01 5048 1 1 1 1 83 CYS HA 5.00 . 4.73 0.57 6.3572e-01 5048 1 1 1 1 83 CYS HB2 2.22 . 2.95 0.43 8.9569e-02 5048 1 1 1 1 83 CYS HB3 2.44 . 2.98 0.45 2.3014e-01 5048 1 1 1 1 83 CYS HG 1.17 M 1.66 0.48 3.0733e-01 5048 1 1 1 1 83 CYS N 120.9 . 119.95 4.79 8.4279e-01 5048 1 1 1 1 96 CYS H 8.98 . 8.42 0.66 3.9617e-01 5048 1 1 1 1 96 CYS HA 4.61 . 4.73 0.57 8.3326e-01 5048 1 1 1 1 96 CYS HB2 -0.03 M 2.95 0.43 4.2015e-12 5048 1 1 1 1 96 CYS HB3 0.48 S 2.98 0.45 2.7673e-08 5048 1 1 1 1 96 CYS HG 0.25 M 1.66 0.48 3.3087e-03 5048 1 1 1 1 96 CYS N 123.9 . 119.95 4.79 4.0958e-01 5048 1 1 1 1 98 GLN H 8.11 . 8.22 0.62 8.5918e-01 5048 1 1 1 1 98 GLN HA 4.55 . 4.28 0.44 5.3946e-01 5048 1 1 1 1 98 GLN HB2 1.72 . 2.05 0.28 2.3857e-01 5048 1 1 1 1 98 GLN HB3 1.72 . 2.04 0.29 2.6983e-01 5048 1 1 1 1 98 GLN HG2 2.41 . 2.32 0.29 7.5630e-01 5048 1 1 1 1 98 GLN HG3 2.41 . 2.32 0.29 7.5630e-01 5048 1 1 1 1 98 GLN HE21 9.23 M 7.17 0.46 7.5254e-06 5048 1 1 1 1 98 GLN HE22 6.09 . 7.07 0.49 4.5500e-02 5048 1 1 1 1 98 GLN N 126.9 . 119.92 4.01 8.1745e-02 5048 1 1 1 1 98 GLN NE2 115.2 . 111.81 2.2 1.2334e-01 5048 1 1 1 1 109 GLN H 9.91 . 8.22 0.62 6.4145e-03 5048 1 1 1 1 109 GLN HA 6.08 S 4.28 0.44 4.2969e-05 5048 1 1 1 1 109 GLN HB2 1.92 . 2.05 0.28 6.4244e-01 5048 1 1 1 1 109 GLN HB3 1.88 . 2.04 0.29 5.8114e-01 5048 1 1 1 1 109 GLN HG2 2.22 . 2.32 0.29 7.3022e-01 5048 1 1 1 1 109 GLN HG3 2.22 . 2.32 0.29 7.3022e-01 5048 1 1 1 1 109 GLN HE21 3.85 M 7.17 0.46 5.2994e-13 5048 1 1 1 1 109 GLN HE22 3.66 M 7.07 0.49 3.4225e-12 5048 1 1 1 1 109 GLN N 127.5 . 119.92 4.01 5.8722e-02 5048 1 1 1 1 109 GLN NE2 97.9 S 111.81 2.2 2.5699e-10 5048 1 1 1 1 117 HIS H 9.25 . 8.25 0.74 1.7658e-01 5048 1 1 1 1 117 HIS HA 4.30 . 4.62 0.51 5.3036e-01 5048 1 1 1 1 117 HIS HB2 1.00 S 3.12 0.43 8.2132e-07 5048 1 1 1 1 117 HIS HB3 0.60 M 3.11 0.45 2.4361e-08 5048 1 1 1 1 117 HIS HD2 6.67 . 7.08 0.5 4.1222e-01 5048 1 1 1 1 117 HIS HE1 8.10 . 8.08 0.57 9.7201e-01 5048 1 1 1 1 117 HIS N 127.6 . 119.44 4.52 7.1026e-02 5048 1 1 1 1 121 ARG H 8.98 . 8.24 0.6 2.1745e-01 5048 1 1 1 1 121 ARG HA 6.01 M 4.27 0.44 7.6680e-05 5048 1 1 1 1 121 ARG HB2 1.69 . 1.79 0.28 7.2098e-01 5048 1 1 1 1 121 ARG HB3 1.83 . 1.78 0.28 8.5827e-01 5048 1 1 1 1 121 ARG HG2 1.61 . 1.58 0.27 9.1153e-01 5048 1 1 1 1 121 ARG HG3 1.61 . 1.58 0.27 9.1153e-01 5048 1 1 1 1 121 ARG HD2 3.03 . 3.13 0.23 6.6372e-01 5048 1 1 1 1 121 ARG HD3 3.23 . 3.13 0.22 6.4944e-01 5048 1 1 1 1 121 ARG HE 7.54 . 7.32 0.52 6.7224e-01 5048 1 1 1 1 121 ARG N 119.7 . 120.61 3.9 8.1550e-01 5048 1 1 1 1 121 ARG NE 83.8 . 89.8 12.83 6.4003e-01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5048 _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.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 5048 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 5048 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5048 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5048 _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_