data_AVS_bmrb_pdb_report_4308 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4308 _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 4308 1 1 1 1 22 TRP Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE1 > HZ3" 0.9924 4308 1 1 1 1 72 TYR Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 4308 1 1 1 1 74 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 4308 1 1 1 1 75 ARG Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE > HA" 0.9911 4308 1 1 1 1 75 ARG . . . . . . "HD2 > HB2" 0.9950 4308 1 1 1 1 75 ARG . . . . . . "HD3 > HB2" 0.9950 4308 1 1 1 1 75 ARG . . . . . . "HD2 > HB3" 0.9951 4308 1 1 1 1 75 ARG . . . . . . "HD3 > HB3" 0.9958 4308 1 1 1 1 75 ARG . . . . . . "HD3 > HG2" 0.9974 4308 1 1 1 1 77 ARG Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE > HA" 0.9911 4308 1 1 1 1 77 ARG . . . . . . "HE > HD2" 0.9992 4308 1 1 1 1 77 ARG . . . . . . "HE > HD3" 0.9992 4308 1 1 1 1 97 SER Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 4308 1 1 1 1 98 TRP Anomalous Indeterminable Suspicious Anomalous Indeterminable Suspicious "HE1 > HZ3" 0.9924 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 4308 1 1 1 1 22 TRP H 7.810 . 8.35 0.84 5.2032e-01 4308 1 1 1 1 22 TRP HA 5.912 . 4.74 0.55 3.3097e-02 4308 1 1 1 1 22 TRP HB2 3.357 . 3.22 0.36 7.0353e-01 4308 1 1 1 1 22 TRP HB3 3.008 . 3.18 0.36 6.3281e-01 4308 1 1 1 1 22 TRP HD1 6.242 . 7.16 0.34 6.9339e-03 4308 1 1 1 1 22 TRP HE1 6.720 M 10.13 0.53 1.2432e-10 4308 1 1 1 1 22 TRP HE3 6.861 . 7.17 1.03 7.6418e-01 4308 1 1 1 1 22 TRP HZ2 6.546 . 7.14 0.89 5.0451e-01 4308 1 1 1 1 22 TRP HZ3 6.770 . 6.68 1.02 9.2969e-01 4308 1 1 1 1 22 TRP HH2 6.577 . 6.82 0.94 7.9601e-01 4308 1 1 1 1 22 TRP N 119.837 . 121.87 4.58 6.5712e-01 4308 1 1 1 1 22 TRP NE1 128.004 . 129.48 2.56 5.6424e-01 4308 1 1 1 1 72 TYR H 8.389 . 8.37 0.75 9.7979e-01 4308 1 1 1 1 72 TYR HA 4.792 . 4.63 0.56 7.7236e-01 4308 1 1 1 1 72 TYR HB2 1.613 S 2.91 0.37 4.5591e-04 4308 1 1 1 1 72 TYR HB3 0.025 M 2.91 0.37 6.3247e-15 4308 1 1 1 1 72 TYR HD1 6.504 . 6.87 0.65 5.7338e-01 4308 1 1 1 1 72 TYR HD2 6.504 . 6.86 0.68 6.0061e-01 4308 1 1 1 1 72 TYR HE1 6.756 . 6.64 0.58 8.4148e-01 4308 1 1 1 1 72 TYR HE2 6.756 . 6.63 0.61 8.3636e-01 4308 1 1 1 1 72 TYR N 126.950 . 120.79 4.69 1.8904e-01 4308 1 1 1 1 74 ALA H 9.511 . 8.2 0.6 2.8889e-02 4308 1 1 1 1 74 ALA HA 6.351 M 4.26 0.42 6.4055e-07 4308 1 1 1 1 74 ALA HB 1.862 . 1.38 0.25 5.3855e-02 4308 1 1 1 1 74 ALA N 119.627 . 123.23 3.7 3.3016e-01 4308 1 1 1 1 75 ARG H 9.111 . 8.24 0.6 1.4659e-01 4308 1 1 1 1 75 ARG HA 4.693 . 4.27 0.44 3.3637e-01 4308 1 1 1 1 75 ARG HB2 1.509 . 1.79 0.28 3.1559e-01 4308 1 1 1 1 75 ARG HB3 1.509 . 1.78 0.28 3.3312e-01 4308 1 1 1 1 75 ARG HG2 0.511 S 1.58 0.27 7.5183e-05 4308 1 1 1 1 75 ARG HG3 0.484 S 1.58 0.27 4.9229e-05 4308 1 1 1 1 75 ARG HD2 0.511 M 3.13 0.23 4.8566e-30 4308 1 1 1 1 75 ARG HD3 0.484 M 3.13 0.22 2.5546e-33 4308 1 1 1 1 75 ARG HE 3.950 S 7.32 0.52 9.1256e-11 4308 1 1 1 1 75 ARG N 114.041 . 120.61 3.9 9.2112e-02 4308 1 1 1 1 75 ARG NE 108.950 . 89.8 12.83 1.3554e-01 4308 1 1 1 1 77 ARG H 8.871 . 8.24 0.6 2.9295e-01 4308 1 1 1 1 77 ARG HA 4.624 . 4.27 0.44 4.2108e-01 4308 1 1 1 1 77 ARG HB2 1.671 . 1.79 0.28 6.7084e-01 4308 1 1 1 1 77 ARG HB3 1.671 . 1.78 0.28 6.9706e-01 4308 1 1 1 1 77 ARG HG2 1.294 . 1.58 0.27 2.8948e-01 4308 1 1 1 1 77 ARG HG3 1.294 . 1.58 0.27 2.8948e-01 4308 1 1 1 1 77 ARG HD2 2.931 . 3.13 0.23 3.8692e-01 4308 1 1 1 1 77 ARG HD3 2.931 . 3.13 0.22 3.6571e-01 4308 1 1 1 1 77 ARG HE 2.278 M 7.32 0.52 3.1308e-22 4308 1 1 1 1 77 ARG N 123.578 . 120.61 3.9 4.4664e-01 4308 1 1 1 1 77 ARG NE 107.500 . 89.8 12.83 1.6772e-01 4308 1 1 1 1 97 SER H 8.462 . 8.29 0.62 7.8146e-01 4308 1 1 1 1 97 SER HA 5.555 . 4.51 0.43 1.5089e-02 4308 1 1 1 1 97 SER HB2 2.345 S 3.88 0.29 1.2026e-07 4308 1 1 1 1 97 SER HB3 1.257 M 3.87 0.31 3.4854e-17 4308 1 1 1 1 97 SER N 117.308 . 116.3 3.95 7.9858e-01 4308 1 1 1 1 98 TRP H 8.493 . 8.35 0.84 8.6482e-01 4308 1 1 1 1 98 TRP HA 4.709 . 4.74 0.55 9.5505e-01 4308 1 1 1 1 98 TRP HB2 3.290 . 3.22 0.36 8.4583e-01 4308 1 1 1 1 98 TRP HB3 3.022 . 3.18 0.36 6.6074e-01 4308 1 1 1 1 98 TRP HD1 6.081 . 7.16 0.34 1.5060e-03 4308 1 1 1 1 98 TRP HE1 6.372 M 10.13 0.53 1.3356e-12 4308 1 1 1 1 98 TRP HE3 7.121 . 7.17 1.03 9.6206e-01 4308 1 1 1 1 98 TRP HZ2 6.585 . 7.14 0.89 5.3289e-01 4308 1 1 1 1 98 TRP HZ3 6.881 . 6.68 1.02 8.4378e-01 4308 1 1 1 1 98 TRP HH2 6.396 . 6.82 0.94 6.5194e-01 4308 1 1 1 1 98 TRP N 120.891 . 121.87 4.58 8.3074e-01 4308 1 1 1 1 98 TRP NE1 120.628 S 129.48 2.56 5.4458e-04 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4308 _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 4308 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 4308 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4308 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4308 _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_