data_AVS_bmrb_pdb_report_4679 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4679 _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 4679 1 1 1 1 21 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4679 1 1 1 1 65 GLY Anomalous Consistent Consistent Consistent Anomalous Consistent . . 4679 1 1 1 1 79 SER Anomalous Consistent Consistent Anomalous Consistent Consistent . . 4679 1 1 1 1 92 TYR Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . 4679 1 1 1 1 136 LEU 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 4679 1 1 1 1 21 ASN C 181.9900 M 175.16 1.76 1.0416e-04 4679 1 1 1 1 21 ASN CA 51.3350 . 53.43 1.94 2.8019e-01 4679 1 1 1 1 21 ASN CB 39.1800 . 38.66 1.78 7.7018e-01 4679 1 1 1 1 21 ASN H 7.7800 . 8.37 0.65 3.6404e-01 4679 1 1 1 1 21 ASN HA 4.7100 . 4.7 0.39 9.7954e-01 4679 1 1 1 1 21 ASN HB2 3.1600 . 2.8 0.34 2.8968e-01 4679 1 1 1 1 21 ASN HB3 3.2400 . 2.78 0.34 1.7607e-01 4679 1 1 1 1 21 ASN N 115.5500 . 119.13 4.42 4.1797e-01 4679 1 1 1 1 65 GLY C 182.4600 M 174.04 1.94 1.4235e-05 4679 1 1 1 1 65 GLY CA 44.5150 . 45.33 1.42 5.6601e-01 4679 1 1 1 1 65 GLY H 9.0300 . 8.34 0.74 3.5111e-01 4679 1 1 1 1 65 GLY HA2 3.6000 . 3.95 0.4 3.8157e-01 4679 1 1 1 1 65 GLY HA3 4.8400 . 3.93 0.4 2.2906e-02 4679 1 1 1 1 65 GLY N 109.5400 . 109.91 4.29 9.3127e-01 4679 1 1 1 1 79 SER C 174.3900 . 174.53 1.73 9.3550e-01 4679 1 1 1 1 79 SER CA 58.4300 . 58.57 2.12 9.4735e-01 4679 1 1 1 1 79 SER CB 63.0800 . 63.8 1.57 6.4652e-01 4679 1 1 1 1 79 SER H 13.0200 M 8.29 0.62 2.3652e-14 4679 1 1 1 1 79 SER HA 3.5600 . 4.51 0.43 2.7154e-02 4679 1 1 1 1 79 SER HB2 4.2400 . 3.88 0.29 2.1447e-01 4679 1 1 1 1 79 SER HB3 4.0200 . 3.87 0.31 6.2848e-01 4679 1 1 1 1 79 SER N 124.7500 . 116.3 3.95 3.2416e-02 4679 1 1 1 1 92 TYR C 175.0400 . 175.39 1.89 8.5308e-01 4679 1 1 1 1 92 TYR CA 59.1300 . 58.02 2.64 6.7415e-01 4679 1 1 1 1 92 TYR CB 35.9700 . 39.16 2.23 1.5258e-01 4679 1 1 1 1 92 TYR CD1 138.7000 M 132.54 1.35 5.0437e-06 4679 1 1 1 1 92 TYR HA 4.5100 . 4.63 0.56 8.3032e-01 4679 1 1 1 1 92 TYR HB2 2.0600 . 2.91 0.37 2.1602e-02 4679 1 1 1 1 92 TYR HB3 2.4200 . 2.91 0.37 1.8540e-01 4679 1 1 1 1 92 TYR HD1 6.9000 . 6.87 0.65 9.6319e-01 4679 1 1 1 1 92 TYR HE1 7.1800 . 6.64 0.58 3.5184e-01 4679 1 1 1 1 136 LEU C 181.3200 . 176.97 2.09 3.7403e-02 4679 1 1 1 1 136 LEU CA 58.0500 . 55.65 2.21 2.7749e-01 4679 1 1 1 1 136 LEU CB 42.0800 . 42.37 1.86 8.7610e-01 4679 1 1 1 1 136 LEU CG 27.8000 . 26.77 1.25 4.0994e-01 4679 1 1 1 1 136 LEU CD1 22.7000 . 24.73 1.71 2.3517e-01 4679 1 1 1 1 136 LEU CD2 27.4000 . 24.1 1.78 6.3749e-02 4679 1 1 1 1 136 LEU H 12.1700 M 8.22 0.65 1.2251e-09 4679 1 1 1 1 136 LEU HA 4.5400 . 4.32 0.47 6.3972e-01 4679 1 1 1 1 136 LEU HB2 1.6300 . 1.63 0.34 1.0000e+00 4679 1 1 1 1 136 LEU HB3 1.9500 . 1.57 0.36 2.9117e-01 4679 1 1 1 1 136 LEU HG 1.7900 . 1.54 0.33 4.4871e-01 4679 1 1 1 1 136 LEU HD1 1.2800 . 0.77 0.27 5.8907e-02 4679 1 1 1 1 136 LEU HD2 0.9000 . 0.76 0.28 6.1707e-01 4679 1 1 1 1 136 LEU N 132.7800 . 121.98 4.07 7.9647e-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 4679 1 1 1 1 21 ASN ASN 0.61 4679 1 1 1 1 21 ASN ASP 0.24 4679 1 1 1 1 21 ASN TYR 0.04 4679 1 1 1 1 21 ASN PHE 0.04 4679 1 1 1 1 21 ASN LEU 0.03 4679 1 1 1 1 65 GLY GLY 0.52 4679 1 1 1 1 65 GLY LEU 0.22 4679 1 1 1 1 65 GLY ARG 0.18 4679 1 1 1 1 65 GLY PHE 0.02 4679 1 1 1 1 65 GLY ASP 0.02 4679 1 1 1 1 65 GLY TYR 0.01 4679 1 1 1 1 79 SER SER 0.99 4679 1 1 1 1 92 TYR PHE 0.77 4679 1 1 1 1 92 TYR TRP 0.16 4679 1 1 1 1 92 TYR HIS 0.06 4679 1 1 1 1 136 LEU ARG 0.58 4679 1 1 1 1 136 LEU LEU 0.31 4679 1 1 1 1 136 LEU LYS 0.05 4679 1 1 1 1 136 LEU GLY 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4679 _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 4679 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 4679 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4679 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4679 _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_