data_AVS_bmrb_pdb_report_4230 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4230 _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 4230 1 1 1 1 52 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4230 1 1 1 1 86 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HZ > HA" 0.9931 4230 1 1 1 1 86 PHE . . . . . . "HZ > HB2" 0.9986 4230 1 1 1 1 86 PHE . . . . . . "HZ > HB3" 0.9986 4230 1 1 1 1 108 LYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4230 1 1 1 1 120 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 4230 1 1 1 1 52 ARG C 178.1 . 176.49 2.16 4.5605e-01 4230 1 1 1 1 52 ARG CA 61.0 . 56.95 2.41 9.2860e-02 4230 1 1 1 1 52 ARG H 8.84 . 8.24 0.6 3.1731e-01 4230 1 1 1 1 52 ARG HA 3.88 . 4.27 0.44 3.7542e-01 4230 1 1 1 1 52 ARG HB2 1.96 . 1.79 0.28 5.4376e-01 4230 1 1 1 1 52 ARG HB3 1.93 . 1.78 0.28 5.9216e-01 4230 1 1 1 1 52 ARG HG2 0.98 . 1.58 0.27 2.6268e-02 4230 1 1 1 1 52 ARG HD2 3.2 . 3.13 0.23 7.6086e-01 4230 1 1 1 1 52 ARG NH2 123.3 M 75.84 11.44 3.3451e-05 4230 1 1 1 1 86 PHE C 172.8 . 175.49 2.13 2.0662e-01 4230 1 1 1 1 86 PHE CA 56.6 . 58.25 2.73 5.4558e-01 4230 1 1 1 1 86 PHE CB 40.7 . 39.95 2.04 7.1314e-01 4230 1 1 1 1 86 PHE H 8.35 . 8.42 0.74 9.2464e-01 4230 1 1 1 1 86 PHE HA 5.04 . 4.62 0.58 4.6898e-01 4230 1 1 1 1 86 PHE HB2 3.38 . 2.99 0.37 2.9186e-01 4230 1 1 1 1 86 PHE HB3 2.91 . 2.97 0.38 8.7454e-01 4230 1 1 1 1 86 PHE HD1 6.83 . 6.91 0.82 9.2228e-01 4230 1 1 1 1 86 PHE HE1 7.01 . 6.95 0.82 9.4167e-01 4230 1 1 1 1 86 PHE HZ 1.09 M 6.92 0.8 3.1576e-13 4230 1 1 1 1 86 PHE N 120.9 . 120.69 4.18 9.5993e-01 4230 1 1 1 1 108 LYS C 181.6 M 176.46 2.05 1.2165e-02 4230 1 1 1 1 108 LYS CA 54.2 . 56.84 2.25 2.4066e-01 4230 1 1 1 1 108 LYS CB 34.3 . 32.83 1.88 4.3426e-01 4230 1 1 1 1 108 LYS CG 25.4 . 24.91 1.31 7.0837e-01 4230 1 1 1 1 108 LYS CD 28.5 . 28.78 1.39 8.4036e-01 4230 1 1 1 1 108 LYS CE 42.8 . 41.78 0.98 2.9796e-01 4230 1 1 1 1 108 LYS H 8.06 . 8.22 0.64 8.0259e-01 4230 1 1 1 1 108 LYS HA 4.50 . 4.28 0.45 6.2492e-01 4230 1 1 1 1 108 LYS HB2 1.70 . 1.79 0.25 7.1885e-01 4230 1 1 1 1 108 LYS HG2 1.45 . 1.38 0.27 7.9544e-01 4230 1 1 1 1 108 LYS HG3 1.19 . 1.37 0.29 5.3480e-01 4230 1 1 1 1 108 LYS HD2 1.49 . 1.61 0.25 6.3123e-01 4230 1 1 1 1 108 LYS HD3 1.40 . 1.61 0.25 4.0091e-01 4230 1 1 1 1 108 LYS HE2 2.95 . 2.93 0.2 9.2034e-01 4230 1 1 1 1 108 LYS N 121.5 . 121.16 4.11 9.3407e-01 4230 1 1 1 1 120 ASN C 172.2 . 175.16 1.76 9.2604e-02 4230 1 1 1 1 120 ASN CA 53.5 . 53.43 1.94 9.7122e-01 4230 1 1 1 1 120 ASN CB 41.6 . 38.66 1.78 9.8599e-02 4230 1 1 1 1 120 ASN H 8.25 . 8.37 0.65 8.5353e-01 4230 1 1 1 1 120 ASN HA 5.29 . 4.7 0.39 1.3033e-01 4230 1 1 1 1 120 ASN HB2 3.68 . 2.8 0.34 9.6469e-03 4230 1 1 1 1 120 ASN HB3 2.80 . 2.78 0.34 9.5309e-01 4230 1 1 1 1 120 ASN HD21 9.55 M 7.27 0.52 1.1619e-05 4230 1 1 1 1 120 ASN HD22 7.52 . 7.2 0.52 5.3830e-01 4230 1 1 1 1 120 ASN N 116.4 . 119.13 4.42 5.3681e-01 4230 1 1 1 1 120 ASN ND2 111.8 . 112.83 2.6 6.9199e-01 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 4230 1 1 1 1 52 ARG ILE 0.23 4230 1 1 1 1 52 ARG THR 0.19 4230 1 1 1 1 52 ARG VAL 0.17 4230 1 1 1 1 52 ARG PHE 0.08 4230 1 1 1 1 52 ARG TYR 0.07 4230 1 1 1 1 52 ARG SER 0.07 4230 1 1 1 1 52 ARG PRO 0.04 4230 1 1 1 1 52 ARG GLU 0.02 4230 1 1 1 1 52 ARG ARG 0.02 4230 1 1 1 1 52 ARG LYS 0.01 4230 1 1 1 1 52 ARG HIS 0.01 4230 1 1 1 1 52 ARG GLN 0.01 4230 1 1 1 1 52 ARG MET 0.01 4230 1 1 1 1 86 PHE PHE 0.21 4230 1 1 1 1 86 PHE TYR 0.19 4230 1 1 1 1 86 PHE ASP 0.17 4230 1 1 1 1 86 PHE LEU 0.17 4230 1 1 1 1 86 PHE LYS 0.15 4230 1 1 1 1 86 PHE ASN 0.03 4230 1 1 1 1 86 PHE ILE 0.03 4230 1 1 1 1 86 PHE ARG 0.02 4230 1 1 1 1 108 LYS LYS 0.58 4230 1 1 1 1 108 LYS ARG 0.33 4230 1 1 1 1 108 LYS GLY 0.06 4230 1 1 1 1 108 LYS MET 0.01 4230 1 1 1 1 120 ASN ASP 0.32 4230 1 1 1 1 120 ASN LEU 0.24 4230 1 1 1 1 120 ASN LYS 0.13 4230 1 1 1 1 120 ASN ASN 0.1 4230 1 1 1 1 120 ASN PHE 0.06 4230 1 1 1 1 120 ASN ARG 0.05 4230 1 1 1 1 120 ASN TYR 0.05 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4230 _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 4230 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 4230 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4230 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4230 _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_