data_AVS_bmrb_pdb_report_6434 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6434 _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 6434 1 1 1 1 42 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6434 1 1 1 1 50 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6434 1 1 1 1 82 HIS Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 6434 1 1 1 1 86 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6434 1 1 1 1 105 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6434 1 1 1 1 128 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6434 1 1 1 1 148 TYR Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 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 6434 1 1 1 1 42 PHE C 181.877 M 175.49 2.13 2.7123e-03 6434 1 1 1 1 42 PHE CA 57.762 . 58.25 2.73 8.5813e-01 6434 1 1 1 1 42 PHE CB 41.481 . 39.95 2.04 4.5296e-01 6434 1 1 1 1 42 PHE CD1 130.877 . 131.38 1.38 7.1549e-01 6434 1 1 1 1 42 PHE CE1 129.390 . 130.48 1.29 3.9813e-01 6434 1 1 1 1 42 PHE H 8.561 . 8.42 0.74 8.4889e-01 6434 1 1 1 1 42 PHE HA 5.498 . 4.62 0.58 1.3008e-01 6434 1 1 1 1 42 PHE HB2 2.830 . 2.99 0.37 6.6543e-01 6434 1 1 1 1 42 PHE HB3 2.950 . 2.97 0.38 9.5803e-01 6434 1 1 1 1 42 PHE HD1 7.240 . 6.91 0.82 6.8736e-01 6434 1 1 1 1 42 PHE HE1 7.290 . 6.95 0.82 6.7841e-01 6434 1 1 1 1 42 PHE N 124.638 . 120.69 4.18 3.4492e-01 6434 1 1 1 1 50 PHE C 181.871 M 175.49 2.13 2.7375e-03 6434 1 1 1 1 50 PHE CA 57.268 . 58.25 2.73 7.1907e-01 6434 1 1 1 1 50 PHE CB 42.403 . 39.95 2.04 2.2919e-01 6434 1 1 1 1 50 PHE CD1 129.069 . 131.38 1.38 9.4005e-02 6434 1 1 1 1 50 PHE CE1 127.710 . 130.48 1.29 3.1770e-02 6434 1 1 1 1 50 PHE H 8.443 . 8.42 0.74 9.7521e-01 6434 1 1 1 1 50 PHE HA 4.344 . 4.62 0.58 6.3417e-01 6434 1 1 1 1 50 PHE HB2 2.455 . 2.99 0.37 1.4819e-01 6434 1 1 1 1 50 PHE HB3 2.530 . 2.97 0.38 2.4691e-01 6434 1 1 1 1 50 PHE HD1 6.530 . 6.91 0.82 6.4307e-01 6434 1 1 1 1 50 PHE HE1 5.550 . 6.95 0.82 8.7763e-02 6434 1 1 1 1 50 PHE N 122.028 . 120.69 4.18 7.4890e-01 6434 1 1 1 1 82 HIS C 180.770 M 175.19 2.14 9.1212e-03 6434 1 1 1 1 82 HIS CA 54.439 . 56.37 2.4 4.2106e-01 6434 1 1 1 1 82 HIS CB 29.448 . 29.95 2.15 8.1538e-01 6434 1 1 1 1 82 HIS CE1 138.450 . 136.05 3.58 5.0261e-01 6434 1 1 1 1 82 HIS H 9.316 . 8.25 0.74 1.4971e-01 6434 1 1 1 1 82 HIS HA 5.180 . 4.62 0.51 2.7219e-01 6434 1 1 1 1 82 HIS HB2 1.368 S 3.12 0.43 4.6129e-05 6434 1 1 1 1 82 HIS HB3 2.485 . 3.11 0.45 1.6487e-01 6434 1 1 1 1 82 HIS HE1 8.110 . 8.08 0.57 9.5803e-01 6434 1 1 1 1 82 HIS N 125.164 . 119.44 4.52 2.0538e-01 6434 1 1 1 1 86 PHE C 181.237 M 175.49 2.13 6.9732e-03 6434 1 1 1 1 86 PHE CA 56.426 . 58.25 2.73 5.0405e-01 6434 1 1 1 1 86 PHE CB 42.066 . 39.95 2.04 2.9962e-01 6434 1 1 1 1 86 PHE CD1 130.877 . 131.38 1.38 7.1549e-01 6434 1 1 1 1 86 PHE CE1 128.616 . 130.48 1.29 1.4847e-01 6434 1 1 1 1 86 PHE CZ 126.356 . 129.11 1.68 1.0115e-01 6434 1 1 1 1 86 PHE H 9.387 . 8.42 0.74 1.9130e-01 6434 1 1 1 1 86 PHE HA 4.860 . 4.62 0.58 6.7903e-01 6434 1 1 1 1 86 PHE HB2 2.100 . 2.99 0.37 1.6155e-02 6434 1 1 1 1 86 PHE HB3 2.610 . 2.97 0.38 3.4345e-01 6434 1 1 1 1 86 PHE HD1 6.460 . 6.91 0.82 5.8316e-01 6434 1 1 1 1 86 PHE HE1 6.100 . 6.95 0.82 2.9993e-01 6434 1 1 1 1 86 PHE HZ 6.590 . 6.92 0.8 6.7997e-01 6434 1 1 1 1 86 PHE N 122.910 . 120.69 4.18 5.9535e-01 6434 1 1 1 1 105 TYR C 180.475 M 175.39 1.89 7.1350e-03 6434 1 1 1 1 105 TYR CA 56.424 . 58.02 2.64 5.4548e-01 6434 1 1 1 1 105 TYR CB 39.665 . 39.16 2.23 8.2085e-01 6434 1 1 1 1 105 TYR CD1 131.330 . 132.54 1.35 3.7009e-01 6434 1 1 1 1 105 TYR CE1 116.120 . 117.81 2.09 4.1874e-01 6434 1 1 1 1 105 TYR H 8.770 . 8.37 0.75 5.9380e-01 6434 1 1 1 1 105 TYR HA 5.487 . 4.63 0.56 1.2593e-01 6434 1 1 1 1 105 TYR HB2 3.190 . 2.91 0.37 4.4920e-01 6434 1 1 1 1 105 TYR HB3 3.190 . 2.91 0.37 4.4920e-01 6434 1 1 1 1 105 TYR HD1 6.640 . 6.87 0.65 7.2345e-01 6434 1 1 1 1 105 TYR HE1 6.880 . 6.64 0.58 6.7903e-01 6434 1 1 1 1 105 TYR N 120.077 . 120.79 4.69 8.7917e-01 6434 1 1 1 1 128 TYR C 180.868 M 175.39 1.89 3.7506e-03 6434 1 1 1 1 128 TYR CA 56.690 . 58.02 2.64 6.1441e-01 6434 1 1 1 1 128 TYR CB 39.675 . 39.16 2.23 8.1736e-01 6434 1 1 1 1 128 TYR CD1 131.330 . 132.54 1.35 3.7009e-01 6434 1 1 1 1 128 TYR CE1 116.120 . 117.81 2.09 4.1874e-01 6434 1 1 1 1 128 TYR H 8.472 . 8.37 0.75 8.9182e-01 6434 1 1 1 1 128 TYR HA 5.486 . 4.63 0.56 1.2637e-01 6434 1 1 1 1 128 TYR HB2 2.690 . 2.91 0.37 5.5211e-01 6434 1 1 1 1 128 TYR HB3 3.210 . 2.91 0.37 4.1747e-01 6434 1 1 1 1 128 TYR HD1 7.090 . 6.87 0.65 7.3502e-01 6434 1 1 1 1 128 TYR HE1 6.770 . 6.64 0.58 8.2265e-01 6434 1 1 1 1 128 TYR N 120.456 . 120.79 4.69 9.4323e-01 6434 1 1 1 1 148 TYR C 180.430 M 175.39 1.89 7.6608e-03 6434 1 1 1 1 148 TYR CD1 130.040 . 132.54 1.35 6.4047e-02 6434 1 1 1 1 148 TYR CE1 117.420 . 117.81 2.09 8.5197e-01 6434 1 1 1 1 148 TYR HD1 7.020 . 6.87 0.65 8.1749e-01 6434 1 1 1 1 148 TYR HE1 6.810 . 6.64 0.58 7.6944e-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 6434 1 1 1 1 42 PHE PHE 0.5 6434 1 1 1 1 42 PHE TYR 0.49 6434 1 1 1 1 50 PHE TYR 0.62 6434 1 1 1 1 50 PHE PHE 0.22 6434 1 1 1 1 50 PHE GLY 0.14 6434 1 1 1 1 82 HIS HIS 0.55 6434 1 1 1 1 82 HIS TRP 0.44 6434 1 1 1 1 86 PHE PHE 0.84 6434 1 1 1 1 86 PHE TYR 0.08 6434 1 1 1 1 86 PHE GLY 0.06 6434 1 1 1 1 105 TYR TYR 0.99 6434 1 1 1 1 128 TYR TYR 0.99 6434 1 1 1 1 148 TYR HIS 0.79 6434 1 1 1 1 148 TYR TYR 0.18 6434 1 1 1 1 148 TYR TRP 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6434 _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 6434 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 6434 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6434 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6434 _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_