data_AVS_bmrb_pdb_report_7219 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7219 _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 7219 1 1 1 1 75 ILE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 7219 1 1 1 1 107 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7219 1 1 1 1 135 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7219 1 1 1 1 161 GLN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 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 7219 1 1 1 1 75 ILE CA 60.612 . 61.59 2.78 7.2499e-01 7219 1 1 1 1 75 ILE CB 44.937 M 38.58 2.09 2.3530e-03 7219 1 1 1 1 75 ILE CG1 27.533 . 27.65 2.32 9.5978e-01 7219 1 1 1 1 75 ILE CG2 18.100 . 17.36 1.6 6.4372e-01 7219 1 1 1 1 75 ILE CD1 16.040 . 13.41 1.91 1.6852e-01 7219 1 1 1 1 75 ILE H 8.826 . 8.26 0.71 4.2534e-01 7219 1 1 1 1 75 ILE HA 4.830 . 4.2 0.56 2.6059e-01 7219 1 1 1 1 75 ILE HB 1.555 . 1.8 0.31 4.2934e-01 7219 1 1 1 1 75 ILE HG2 0.848 . 0.8 0.29 8.6854e-01 7219 1 1 1 1 75 ILE HG12 1.623 . 1.3 0.4 4.1938e-01 7219 1 1 1 1 75 ILE HD1 0.805 . 0.7 0.3 7.2634e-01 7219 1 1 1 1 75 ILE N 121.652 . 121.6 4.72 9.9121e-01 7219 1 1 1 1 107 PHE CA 60.018 . 58.25 2.73 5.1723e-01 7219 1 1 1 1 107 PHE CB 39.708 . 39.95 2.04 9.0557e-01 7219 1 1 1 1 107 PHE CD1 132.063 . 131.38 1.38 6.2065e-01 7219 1 1 1 1 107 PHE CD2 132.063 . 131.33 1.48 6.2041e-01 7219 1 1 1 1 107 PHE CE1 130.801 . 130.48 1.29 8.0349e-01 7219 1 1 1 1 107 PHE CE2 130.801 . 130.6 0.97 8.3584e-01 7219 1 1 1 1 107 PHE CZ 128.341 . 129.11 1.68 6.4714e-01 7219 1 1 1 1 107 PHE H 9.649 . 8.42 0.74 9.6751e-02 7219 1 1 1 1 107 PHE HA 4.469 . 4.62 0.58 7.9460e-01 7219 1 1 1 1 107 PHE HB2 3.087 . 2.99 0.37 7.9320e-01 7219 1 1 1 1 107 PHE HB3 3.991 M 2.97 0.38 7.2131e-03 7219 1 1 1 1 107 PHE HD1 7.295 . 6.91 0.82 6.3870e-01 7219 1 1 1 1 107 PHE HD2 7.295 . 6.89 0.86 6.3769e-01 7219 1 1 1 1 107 PHE HE1 6.748 . 6.95 0.82 8.0542e-01 7219 1 1 1 1 107 PHE HE2 6.748 . 6.94 0.86 8.2334e-01 7219 1 1 1 1 107 PHE HZ 6.556 . 6.92 0.8 6.4911e-01 7219 1 1 1 1 107 PHE N 124.622 . 120.69 4.18 3.4687e-01 7219 1 1 1 1 135 GLN CA 52.317 . 56.62 2.19 4.9433e-02 7219 1 1 1 1 135 GLN CB 31.694 . 29.1 1.97 1.8792e-01 7219 1 1 1 1 135 GLN CG 32.646 . 33.72 1.1 3.2888e-01 7219 1 1 1 1 135 GLN H 5.177 M 8.22 0.62 9.1980e-07 7219 1 1 1 1 135 GLN HA 4.260 . 4.28 0.44 9.6375e-01 7219 1 1 1 1 135 GLN HB2 0.410 S 2.05 0.28 4.7090e-09 7219 1 1 1 1 135 GLN HB3 1.640 . 2.04 0.29 1.6780e-01 7219 1 1 1 1 135 GLN HG2 1.640 . 2.32 0.29 1.9036e-02 7219 1 1 1 1 135 GLN HG3 1.686 . 2.32 0.29 2.8800e-02 7219 1 1 1 1 135 GLN HE21 6.833 . 7.17 0.46 4.6380e-01 7219 1 1 1 1 135 GLN HE22 6.644 . 7.07 0.49 3.8464e-01 7219 1 1 1 1 135 GLN N 123.958 . 119.92 4.01 3.1394e-01 7219 1 1 1 1 135 GLN NE2 111.891 . 111.81 2.2 9.7063e-01 7219 1 1 1 1 161 GLN CA 52.636 . 56.62 2.19 6.8884e-02 7219 1 1 1 1 161 GLN CB 30.221 . 29.1 1.97 5.6933e-01 7219 1 1 1 1 161 GLN CG 33.971 . 33.72 1.1 8.1950e-01 7219 1 1 1 1 161 GLN H 8.695 . 8.22 0.62 4.4360e-01 7219 1 1 1 1 161 GLN HA 4.618 . 4.28 0.44 4.4238e-01 7219 1 1 1 1 161 GLN HB2 1.755 . 2.05 0.28 2.9208e-01 7219 1 1 1 1 161 GLN HB3 2.376 . 2.04 0.29 2.4661e-01 7219 1 1 1 1 161 GLN HG2 2.495 . 2.32 0.29 5.4621e-01 7219 1 1 1 1 161 GLN HG3 1.888 . 2.32 0.29 1.3631e-01 7219 1 1 1 1 161 GLN HE21 7.649 . 7.17 0.46 2.9773e-01 7219 1 1 1 1 161 GLN HE22 8.551 . 7.07 0.49 2.5074e-03 7219 1 1 1 1 161 GLN N 121.029 . 119.92 4.01 7.8212e-01 7219 1 1 1 1 161 GLN NE2 124.302 M 111.81 2.2 1.3613e-08 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 7219 1 1 1 1 75 ILE GLY 0.63 7219 1 1 1 1 75 ILE CYS 0.32 7219 1 1 1 1 75 ILE ILE 0.03 7219 1 1 1 1 107 PHE PHE 0.64 7219 1 1 1 1 107 PHE CYS 0.35 7219 1 1 1 1 135 GLN MET 0.48 7219 1 1 1 1 135 GLN CYS 0.35 7219 1 1 1 1 135 GLN GLN 0.09 7219 1 1 1 1 135 GLN LYS 0.04 7219 1 1 1 1 135 GLN GLU 0.01 7219 1 1 1 1 161 GLN CYS 0.3 7219 1 1 1 1 161 GLN GLN 0.24 7219 1 1 1 1 161 GLN MET 0.2 7219 1 1 1 1 161 GLN LYS 0.14 7219 1 1 1 1 161 GLN GLU 0.07 7219 1 1 1 1 161 GLN ARG 0.01 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7219 _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 7219 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 7219 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7219 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7219 _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_