data_AVS_bmrb_pdb_report_15200 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15200 _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 15200 1 1 1 1 24 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15200 1 1 1 1 42 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15200 1 1 1 1 51 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15200 1 1 1 1 107 PHE Anomalous Suspicious Consistent Consistent Anomalous 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 15200 1 1 1 1 24 PHE C 173.200 . 175.49 2.13 2.8232e-01 15200 1 1 1 1 24 PHE CA 58.400 . 58.25 2.73 9.5618e-01 15200 1 1 1 1 24 PHE CB 36.700 . 39.95 2.04 1.1113e-01 15200 1 1 1 1 24 PHE CG 135.700 M 138.35 1.12 1.7978e-02 15200 1 1 1 1 24 PHE CD1 130.000 . 131.38 1.38 3.1731e-01 15200 1 1 1 1 24 PHE CD2 129.800 . 131.33 1.48 3.0124e-01 15200 1 1 1 1 24 PHE CE1 126.900 . 130.48 1.29 5.5169e-03 15200 1 1 1 1 24 PHE CE2 126.400 S 130.6 0.97 1.4918e-05 15200 1 1 1 1 24 PHE CZ 126.100 . 129.11 1.68 7.3187e-02 15200 1 1 1 1 24 PHE H 7.840 . 8.42 0.74 4.3317e-01 15200 1 1 1 1 24 PHE HA 4.370 . 4.62 0.58 6.6644e-01 15200 1 1 1 1 24 PHE HB2 3.270 . 2.99 0.37 4.4920e-01 15200 1 1 1 1 24 PHE HB3 3.200 . 2.97 0.38 5.4500e-01 15200 1 1 1 1 24 PHE HD1 7.160 . 6.91 0.82 7.6046e-01 15200 1 1 1 1 24 PHE HD2 7.160 . 6.89 0.86 7.5356e-01 15200 1 1 1 1 24 PHE N 122.500 . 120.69 4.18 6.6500e-01 15200 1 1 1 1 42 TYR C 171.600 . 175.39 1.89 4.4932e-02 15200 1 1 1 1 42 TYR CA 54.500 . 58.02 2.64 1.8242e-01 15200 1 1 1 1 42 TYR CB 38.200 . 39.16 2.23 6.6684e-01 15200 1 1 1 1 42 TYR CG 125.900 . 129.29 1.21 5.0842e-03 15200 1 1 1 1 42 TYR CD1 130.600 . 132.54 1.35 1.5071e-01 15200 1 1 1 1 42 TYR CD2 130.000 . 132.26 1.99 2.5609e-01 15200 1 1 1 1 42 TYR CE1 114.700 . 117.81 2.09 1.3674e-01 15200 1 1 1 1 42 TYR CE2 114.300 M 117.91 2.6 1.6500e-01 15200 1 1 1 1 42 TYR CZ 155.700 . 156.37 2.5 7.8870e-01 15200 1 1 1 1 42 TYR H 8.910 . 8.37 0.75 4.7153e-01 15200 1 1 1 1 42 TYR HA 5.390 . 4.63 0.56 1.7474e-01 15200 1 1 1 1 42 TYR HB2 2.870 . 2.91 0.37 9.1391e-01 15200 1 1 1 1 42 TYR HB3 2.800 . 2.91 0.37 7.6624e-01 15200 1 1 1 1 42 TYR HD1 6.730 . 6.87 0.65 8.2947e-01 15200 1 1 1 1 42 TYR HD2 6.730 . 6.86 0.68 8.4839e-01 15200 1 1 1 1 42 TYR HE1 6.190 . 6.64 0.58 4.3783e-01 15200 1 1 1 1 42 TYR HE2 6.190 . 6.63 0.61 4.7072e-01 15200 1 1 1 1 42 TYR N 124.300 . 120.79 4.69 4.5422e-01 15200 1 1 1 1 51 LEU C 175.100 . 176.97 2.09 3.7093e-01 15200 1 1 1 1 51 LEU CA 52.300 . 55.65 2.21 1.2956e-01 15200 1 1 1 1 51 LEU CB 39.300 . 42.37 1.86 9.8833e-02 15200 1 1 1 1 51 LEU CG 20.100 M 26.77 1.25 9.5019e-08 15200 1 1 1 1 51 LEU CD1 23.700 . 24.73 1.71 5.4695e-01 15200 1 1 1 1 51 LEU CD2 22.300 . 24.1 1.78 3.1190e-01 15200 1 1 1 1 51 LEU H 7.530 . 8.22 0.65 2.8845e-01 15200 1 1 1 1 51 LEU HA 4.320 . 4.32 0.47 1.0000e+00 15200 1 1 1 1 51 LEU HB2 1.590 . 1.63 0.34 9.0635e-01 15200 1 1 1 1 51 LEU HB3 1.450 . 1.57 0.36 7.3888e-01 15200 1 1 1 1 51 LEU HG 1.650 . 1.54 0.33 7.3888e-01 15200 1 1 1 1 51 LEU HD1 0.820 . 0.77 0.27 8.5308e-01 15200 1 1 1 1 51 LEU HD2 0.790 . 0.76 0.28 9.1468e-01 15200 1 1 1 1 51 LEU N 122.600 . 121.98 4.07 8.7892e-01 15200 1 1 1 1 107 PHE C 177.100 . 175.49 2.13 4.4973e-01 15200 1 1 1 1 107 PHE CA 58.100 . 58.25 2.73 9.5618e-01 15200 1 1 1 1 107 PHE CB 36.600 . 39.95 2.04 1.0056e-01 15200 1 1 1 1 107 PHE CG 134.000 M 138.35 1.12 1.0278e-04 15200 1 1 1 1 107 PHE CD1 128.800 . 131.38 1.38 6.1544e-02 15200 1 1 1 1 107 PHE CD2 128.800 . 131.33 1.48 8.7366e-02 15200 1 1 1 1 107 PHE CE1 125.700 S 130.48 1.29 2.1104e-04 15200 1 1 1 1 107 PHE CE2 126.000 M 130.6 0.97 2.1134e-06 15200 1 1 1 1 107 PHE CZ 125.400 . 129.11 1.68 2.7221e-02 15200 1 1 1 1 107 PHE H 7.990 . 8.42 0.74 5.6119e-01 15200 1 1 1 1 107 PHE HA 4.180 . 4.62 0.58 4.4808e-01 15200 1 1 1 1 107 PHE HB2 3.330 . 2.99 0.37 3.5814e-01 15200 1 1 1 1 107 PHE HB3 3.010 . 2.97 0.38 9.1617e-01 15200 1 1 1 1 107 PHE HD1 7.040 . 6.91 0.82 8.7403e-01 15200 1 1 1 1 107 PHE HD2 7.040 . 6.89 0.86 8.6154e-01 15200 1 1 1 1 107 PHE N 119.900 . 120.69 4.18 8.5010e-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 15200 1 1 1 1 24 PHE HIS 0.79 15200 1 1 1 1 24 PHE PHE 0.2 15200 1 1 1 1 42 TYR TYR 0.96 15200 1 1 1 1 42 TYR HIS 0.03 15200 1 1 1 1 51 LEU ALA 0.99 15200 1 1 1 1 107 PHE HIS 0.98 15200 1 1 1 1 107 PHE TYR 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15200 _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 15200 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 15200 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15200 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15200 _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_