data_AVS_bmrb_pdb_report_4053 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4053 _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 4053 1 1 1 1 61 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4053 1 1 1 1 99 VAL Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4053 1 1 1 1 100 ASN Anomalous Consistent Consistent Anomalous Consistent 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 4053 1 1 1 1 61 PHE C 176.27 . 175.49 2.13 7.1422e-01 4053 1 1 1 1 61 PHE CA 60.27 . 58.25 2.73 4.5934e-01 4053 1 1 1 1 61 PHE CB 38.27 . 39.95 2.04 4.1021e-01 4053 1 1 1 1 61 PHE CG 136.17 M 138.35 1.12 5.1603e-02 4053 1 1 1 1 61 PHE CD1 130.77 . 131.38 1.38 6.5847e-01 4053 1 1 1 1 61 PHE CD2 130.77 . 131.33 1.48 7.0515e-01 4053 1 1 1 1 61 PHE CE1 129.07 . 130.48 1.29 2.7438e-01 4053 1 1 1 1 61 PHE CE2 129.07 . 130.6 0.97 1.1472e-01 4053 1 1 1 1 61 PHE CZ 128.27 . 129.11 1.68 6.1707e-01 4053 1 1 1 1 61 PHE H 8.15 . 8.42 0.74 7.1521e-01 4053 1 1 1 1 61 PHE HA 4.05 . 4.62 0.58 3.2573e-01 4053 1 1 1 1 61 PHE HB2 3.14 . 2.99 0.37 6.8518e-01 4053 1 1 1 1 61 PHE HB3 3.33 . 2.97 0.38 3.4345e-01 4053 1 1 1 1 61 PHE HD1 7.13 . 6.91 0.82 7.8847e-01 4053 1 1 1 1 61 PHE HD2 7.13 . 6.89 0.86 7.8019e-01 4053 1 1 1 1 61 PHE HE1 7.21 . 6.95 0.82 7.5119e-01 4053 1 1 1 1 61 PHE HE2 7.21 . 6.94 0.86 7.5356e-01 4053 1 1 1 1 61 PHE HZ 7.19 . 6.92 0.8 7.3574e-01 4053 1 1 1 1 61 PHE N 122.71 . 120.69 4.18 6.2892e-01 4053 1 1 1 1 99 VAL C 175.47 . 175.69 2.03 9.1370e-01 4053 1 1 1 1 99 VAL CA 64.47 . 62.48 3.04 5.1272e-01 4053 1 1 1 1 99 VAL CB 30.97 . 32.66 1.91 3.7626e-01 4053 1 1 1 1 99 VAL CG1 19.27 . 21.38 1.53 1.6787e-01 4053 1 1 1 1 99 VAL CG2 19.97 . 21.31 1.76 4.4644e-01 4053 1 1 1 1 99 VAL H 10.10 . 8.29 0.71 1.0794e-02 4053 1 1 1 1 99 VAL HA 3.70 . 4.16 0.57 4.1966e-01 4053 1 1 1 1 99 VAL HB 1.83 . 1.99 0.33 6.2778e-01 4053 1 1 1 1 99 VAL HG1 0.98 . 0.84 0.27 6.0410e-01 4053 1 1 1 1 99 VAL HG2 1.05 . 0.83 0.29 4.4808e-01 4053 1 1 1 1 99 VAL N 137.41 M 121.02 4.96 9.5168e-04 4053 1 1 1 1 100 ASN C 172.47 . 175.16 1.76 1.2641e-01 4053 1 1 1 1 100 ASN CA 55.57 . 53.43 1.94 2.6999e-01 4053 1 1 1 1 100 ASN CB 33.17 . 38.66 1.78 2.0405e-03 4053 1 1 1 1 100 ASN H 9.58 . 8.37 0.65 6.2668e-02 4053 1 1 1 1 100 ASN HA 4.07 . 4.7 0.39 1.0623e-01 4053 1 1 1 1 100 ASN HB2 2.79 . 2.8 0.34 9.7654e-01 4053 1 1 1 1 100 ASN HB3 2.93 . 2.78 0.34 6.5909e-01 4053 1 1 1 1 100 ASN HD21 9.58 M 7.27 0.52 8.8999e-06 4053 1 1 1 1 100 ASN HD22 6.27 . 7.2 0.52 7.3702e-02 4053 1 1 1 1 100 ASN N 109.61 . 119.13 4.42 3.1252e-02 4053 1 1 1 1 100 ASN ND2 121.31 . 112.83 2.6 1.1081e-03 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.PRTL_comp_type _AVS_analysis.PRTL_probability_score 4053 1 1 1 1 61 PHE PHE 0.99 4053 1 1 1 1 99 VAL VAL 0.99 4053 1 1 1 1 100 ASN MET 0.25 4053 1 1 1 1 100 ASN LYS 0.22 4053 1 1 1 1 100 ASN GLN 0.2 4053 1 1 1 1 100 ASN ARG 0.08 4053 1 1 1 1 100 ASN HIS 0.08 4053 1 1 1 1 100 ASN TRP 0.07 4053 1 1 1 1 100 ASN GLU 0.04 4053 1 1 1 1 100 ASN VAL 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4053 _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 4053 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 4053 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4053 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4053 _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_