data_AVS_bmrb_pdb_report_6371 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6371 _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 6371 1 1 1 1 32 PHE Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 6371 1 1 1 1 86 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6371 1 1 1 1 88 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6371 1 1 1 1 92 PHE Anomalous Consistent 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 6371 1 1 1 1 32 PHE C 174.1 . 175.49 2.13 5.1403e-01 6371 1 1 1 1 32 PHE CA 56.3 . 58.25 2.73 4.7505e-01 6371 1 1 1 1 32 PHE CB 41.3 . 39.95 2.04 5.0812e-01 6371 1 1 1 1 32 PHE CD1 135.9 M 131.38 1.38 1.0553e-03 6371 1 1 1 1 32 PHE CD2 135.9 . 131.33 1.48 2.0162e-03 6371 1 1 1 1 32 PHE CZ 135.9 S 129.11 1.68 5.3073e-05 6371 1 1 1 1 32 PHE H 9.07 . 8.42 0.74 3.7974e-01 6371 1 1 1 1 32 PHE HA 5.34 . 4.62 0.58 2.1447e-01 6371 1 1 1 1 32 PHE HB2 3.51 . 2.99 0.37 1.5990e-01 6371 1 1 1 1 32 PHE HB3 2.74 . 2.97 0.38 5.4500e-01 6371 1 1 1 1 32 PHE HD1 6.98 . 6.91 0.82 9.3197e-01 6371 1 1 1 1 32 PHE HD2 6.98 . 6.89 0.86 9.1665e-01 6371 1 1 1 1 32 PHE HE1 6.73 . 6.95 0.82 7.8847e-01 6371 1 1 1 1 32 PHE HE2 6.73 . 6.94 0.86 8.0709e-01 6371 1 1 1 1 32 PHE HZ 6.47 . 6.92 0.8 5.7378e-01 6371 1 1 1 1 32 PHE N 125.1 . 120.69 4.18 2.9141e-01 6371 1 1 1 1 86 PHE C 172.9 . 175.49 2.13 2.2400e-01 6371 1 1 1 1 86 PHE CA 56.4 . 58.25 2.73 4.9799e-01 6371 1 1 1 1 86 PHE CB 40.5 . 39.95 2.04 7.8746e-01 6371 1 1 1 1 86 PHE CD1 134.2 M 131.38 1.38 4.1005e-02 6371 1 1 1 1 86 PHE CD2 134.3 . 131.33 1.48 4.4776e-02 6371 1 1 1 1 86 PHE CZ 134.2 . 129.11 1.68 2.4475e-03 6371 1 1 1 1 86 PHE H 8.94 . 8.42 0.74 4.8224e-01 6371 1 1 1 1 86 PHE HA 4.34 . 4.62 0.58 6.2927e-01 6371 1 1 1 1 86 PHE HB2 3.61 . 2.99 0.37 9.3802e-02 6371 1 1 1 1 86 PHE HB3 3.09 . 2.97 0.38 7.5216e-01 6371 1 1 1 1 86 PHE HD1 6.78 . 6.91 0.82 8.7403e-01 6371 1 1 1 1 86 PHE HD2 6.78 . 6.89 0.86 8.9822e-01 6371 1 1 1 1 86 PHE HE1 7.16 . 6.95 0.82 7.9788e-01 6371 1 1 1 1 86 PHE HE2 7.16 . 6.94 0.86 7.9809e-01 6371 1 1 1 1 86 PHE HZ 6.93 . 6.92 0.8 9.9003e-01 6371 1 1 1 1 86 PHE N 122.5 . 120.69 4.18 6.6500e-01 6371 1 1 1 1 88 PHE C 175.0 . 175.49 2.13 8.1806e-01 6371 1 1 1 1 88 PHE CA 59.1 . 58.25 2.73 7.5553e-01 6371 1 1 1 1 88 PHE CB 41.9 . 39.95 2.04 3.3913e-01 6371 1 1 1 1 88 PHE CD1 134.5 M 131.38 1.38 2.3767e-02 6371 1 1 1 1 88 PHE CD2 134.2 . 131.33 1.48 5.2478e-02 6371 1 1 1 1 88 PHE CZ 134.2 . 129.11 1.68 2.4475e-03 6371 1 1 1 1 88 PHE H 9.70 . 8.42 0.74 8.3679e-02 6371 1 1 1 1 88 PHE HA 4.61 . 4.62 0.58 9.8624e-01 6371 1 1 1 1 88 PHE HB2 3.19 . 2.99 0.37 5.8882e-01 6371 1 1 1 1 88 PHE HB3 3.19 . 2.97 0.38 5.6262e-01 6371 1 1 1 1 88 PHE HD1 7.04 . 6.91 0.82 8.7403e-01 6371 1 1 1 1 88 PHE HD2 7.04 . 6.89 0.86 8.6154e-01 6371 1 1 1 1 88 PHE HE1 7.16 . 6.95 0.82 7.9788e-01 6371 1 1 1 1 88 PHE HE2 7.16 . 6.94 0.86 7.9809e-01 6371 1 1 1 1 88 PHE HZ 7.36 . 6.92 0.8 5.8232e-01 6371 1 1 1 1 88 PHE N 125.9 . 120.69 4.18 2.1261e-01 6371 1 1 1 1 92 PHE C 174.2 . 175.49 2.13 5.4476e-01 6371 1 1 1 1 92 PHE CA 55.7 . 58.25 2.73 3.5027e-01 6371 1 1 1 1 92 PHE CB 41.1 . 39.95 2.04 5.7294e-01 6371 1 1 1 1 92 PHE CD1 135.0 M 131.38 1.38 8.7111e-03 6371 1 1 1 1 92 PHE H 8.65 . 8.42 0.74 7.5594e-01 6371 1 1 1 1 92 PHE HA 4.97 . 4.62 0.58 5.4621e-01 6371 1 1 1 1 92 PHE HB2 2.87 . 2.99 0.37 7.4569e-01 6371 1 1 1 1 92 PHE HB3 2.87 . 2.97 0.38 7.9243e-01 6371 1 1 1 1 92 PHE HD1 7.02 . 6.91 0.82 8.9329e-01 6371 1 1 1 1 92 PHE HD2 7.02 . 6.89 0.86 8.7985e-01 6371 1 1 1 1 92 PHE HE1 6.79 . 6.95 0.82 8.4530e-01 6371 1 1 1 1 92 PHE HE2 6.79 . 6.94 0.86 8.6154e-01 6371 1 1 1 1 92 PHE HZ 6.66 . 6.92 0.8 7.4518e-01 6371 1 1 1 1 92 PHE N 123.8 . 120.69 4.18 4.5687e-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 6371 1 1 1 1 32 PHE GLY 0.99 6371 1 1 1 1 86 PHE PHE 0.59 6371 1 1 1 1 86 PHE TYR 0.27 6371 1 1 1 1 86 PHE GLY 0.13 6371 1 1 1 1 88 PHE GLY 0.85 6371 1 1 1 1 88 PHE PHE 0.1 6371 1 1 1 1 88 PHE TYR 0.04 6371 1 1 1 1 92 PHE TYR 0.87 6371 1 1 1 1 92 PHE PHE 0.11 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6371 _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 6371 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 6371 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6371 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6371 _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_