data_AVS_bmrb_pdb_report_6625 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6625 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 26 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 6625 1 1 1 1 49 TRP Anomalous Consistent Consistent Consistent Anomalous Suspicious . . 6625 1 1 1 1 78 ARG Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 6625 1 1 1 1 93 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6625 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 26 ARG C 174.259 . 176.49 2.16 3.0166e-01 6625 1 1 1 1 26 ARG CA 55.380 . 56.95 2.41 5.1475e-01 6625 1 1 1 1 26 ARG CB 32.070 . 30.66 1.77 4.2568e-01 6625 1 1 1 1 26 ARG CG 27.790 . 27.31 1.65 7.7112e-01 6625 1 1 1 1 26 ARG CD 43.510 . 43.1 1.1 7.0935e-01 6625 1 1 1 1 26 ARG H 9.260 . 8.24 0.6 8.9131e-02 6625 1 1 1 1 26 ARG HA 5.076 . 4.27 0.44 6.6979e-02 6625 1 1 1 1 26 ARG HB2 1.712 . 1.79 0.28 7.8057e-01 6625 1 1 1 1 26 ARG HB3 1.880 . 1.78 0.28 7.2098e-01 6625 1 1 1 1 26 ARG HG2 0.900 . 1.58 0.27 1.1785e-02 6625 1 1 1 1 26 ARG HG3 1.286 . 1.58 0.27 2.7620e-01 6625 1 1 1 1 26 ARG HD2 3.178 . 3.13 0.23 8.3469e-01 6625 1 1 1 1 26 ARG HE 7.596 . 7.32 0.52 5.9558e-01 6625 1 1 1 1 26 ARG N 128.280 . 120.61 3.9 4.9222e-02 6625 1 1 1 1 26 ARG NE 129.956 A 89.8 12.83 1.7489e-03 6625 1 1 1 1 49 TRP C 176.460 . 176.1 1.89 8.4894e-01 6625 1 1 1 1 49 TRP CA 56.440 . 57.71 2.65 6.3176e-01 6625 1 1 1 1 49 TRP CB 28.740 . 30.16 2.19 5.1673e-01 6625 1 1 1 1 49 TRP CD1 130.100 A 126.16 1.76 2.5180e-02 6625 1 1 1 1 49 TRP CE3 121.630 . 120.38 1.5 4.0466e-01 6625 1 1 1 1 49 TRP CZ2 115.000 . 114.19 1.09 4.5741e-01 6625 1 1 1 1 49 TRP CZ3 121.610 . 121.57 1.76 9.8187e-01 6625 1 1 1 1 49 TRP CH2 123.700 . 123.75 1.34 9.7024e-01 6625 1 1 1 1 49 TRP HA 4.453 . 4.74 0.55 6.0180e-01 6625 1 1 1 1 49 TRP HB2 3.229 . 3.22 0.36 9.8006e-01 6625 1 1 1 1 49 TRP HB3 3.605 . 3.18 0.36 2.3778e-01 6625 1 1 1 1 49 TRP HD1 7.510 . 7.16 0.34 3.0329e-01 6625 1 1 1 1 49 TRP HE1 9.544 . 10.13 0.53 2.6887e-01 6625 1 1 1 1 49 TRP HE3 7.388 . 7.17 1.03 8.3238e-01 6625 1 1 1 1 49 TRP HZ2 6.860 . 7.14 0.89 7.5306e-01 6625 1 1 1 1 49 TRP HZ3 6.952 . 6.68 1.02 7.8973e-01 6625 1 1 1 1 49 TRP HH2 7.040 . 6.82 0.94 8.1495e-01 6625 1 1 1 1 49 TRP NE1 109.450 S 129.48 2.56 5.1082e-15 6625 1 1 1 1 78 ARG C 182.094 A 176.49 2.16 9.4744e-03 6625 1 1 1 1 78 ARG CA 53.790 . 56.95 2.41 1.8979e-01 6625 1 1 1 1 78 ARG CB 33.480 . 30.66 1.77 1.1111e-01 6625 1 1 1 1 78 ARG CG 27.510 . 27.31 1.65 9.0352e-01 6625 1 1 1 1 78 ARG CD 43.010 . 43.1 1.1 9.3479e-01 6625 1 1 1 1 78 ARG H 9.958 . 8.24 0.6 4.1921e-03 6625 1 1 1 1 78 ARG HA 4.763 . 4.27 0.44 2.6252e-01 6625 1 1 1 1 78 ARG HB2 0.378 S 1.79 0.28 4.5863e-07 6625 1 1 1 1 78 ARG HB3 0.808 S 1.78 0.28 5.1770e-04 6625 1 1 1 1 78 ARG HG2 1.239 . 1.58 0.27 2.0660e-01 6625 1 1 1 1 78 ARG HD2 2.860 . 3.13 0.23 2.4043e-01 6625 1 1 1 1 78 ARG HD3 2.551 . 3.13 0.22 8.4929e-03 6625 1 1 1 1 78 ARG N 110.000 . 120.61 3.9 6.5181e-03 6625 1 1 1 1 93 TYR C 182.049 A 175.39 1.89 4.2624e-04 6625 1 1 1 1 93 TYR CA 56.730 . 58.02 2.64 6.2510e-01 6625 1 1 1 1 93 TYR CB 39.960 . 39.16 2.23 7.1979e-01 6625 1 1 1 1 93 TYR CD1 134.104 . 132.54 1.35 2.4665e-01 6625 1 1 1 1 93 TYR CE1 118.450 . 117.81 2.09 7.5944e-01 6625 1 1 1 1 93 TYR H 8.077 . 8.37 0.75 6.9604e-01 6625 1 1 1 1 93 TYR HA 5.370 . 4.63 0.56 1.8636e-01 6625 1 1 1 1 93 TYR HB2 2.410 . 2.91 0.37 1.7658e-01 6625 1 1 1 1 93 TYR HB3 3.475 . 2.91 0.37 1.2675e-01 6625 1 1 1 1 93 TYR HD1 7.040 . 6.87 0.65 7.9368e-01 6625 1 1 1 1 93 TYR HE1 6.836 . 6.64 0.58 7.3541e-01 6625 1 1 1 1 93 TYR N 114.750 . 120.79 4.69 1.9780e-01 6625 1 stop_ loop_ _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 _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 26 ARG ARG 0.38 6625 1 1 1 1 26 ARG CYS 0.35 6625 1 1 1 1 26 ARG LYS 0.16 6625 1 1 1 1 26 ARG GLY 0.08 6625 1 1 1 1 49 TRP CYS 0.54 6625 1 1 1 1 49 TRP TRP 0.31 6625 1 1 1 1 49 TRP HIS 0.14 6625 1 1 1 1 78 ARG CYS 0.4 6625 1 1 1 1 78 ARG ARG 0.26 6625 1 1 1 1 78 ARG LYS 0.25 6625 1 1 1 1 78 ARG GLY 0.07 6625 1 1 1 1 93 TYR TYR 0.53 6625 1 1 1 1 93 TYR CYS 0.46 6625 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6625 _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.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 6625 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 6625 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 6625 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6625 _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_