data_AVS_bmrb_pdb_report_10277 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 10277 _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 20 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 10277 1 1 1 1 20 ARG . . . . . . "HD2 > HB3" 0.9951 10277 1 1 1 1 20 ARG . . . . . . "HD2 > HG2" 0.9976 10277 1 1 1 1 20 ARG . . . . . . "HD2 > HG3" 0.9983 10277 1 1 1 1 29 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 10277 1 1 1 1 32 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 10277 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 20 ARG C 171.618 . 176.49 2.16 2.4098e-02 10277 1 1 1 1 20 ARG CA 54.471 . 56.95 2.41 3.0365e-01 10277 1 1 1 1 20 ARG CB 32.578 . 30.66 1.77 2.7854e-01 10277 1 1 1 1 20 ARG CG 25.234 . 27.31 1.65 2.0833e-01 10277 1 1 1 1 20 ARG CD 42.458 . 43.1 1.1 5.5946e-01 10277 1 1 1 1 20 ARG H 9.264 . 8.24 0.6 8.7884e-02 10277 1 1 1 1 20 ARG HA 4.703 . 4.27 0.44 3.2507e-01 10277 1 1 1 1 20 ARG HB2 1.381 . 1.79 0.28 1.4409e-01 10277 1 1 1 1 20 ARG HB3 1.554 . 1.78 0.28 4.1958e-01 10277 1 1 1 1 20 ARG HG2 1.124 . 1.58 0.27 9.1241e-02 10277 1 1 1 1 20 ARG HG3 0.665 S 1.58 0.27 7.0176e-04 10277 1 1 1 1 20 ARG HD2 0.655 A 3.13 0.23 5.2671e-27 10277 1 1 1 1 20 ARG HD3 2.077 S 3.13 0.22 1.6983e-06 10277 1 1 1 1 20 ARG HE 6.535 . 7.32 0.52 1.3114e-01 10277 1 1 1 1 20 ARG N 119.809 . 120.61 3.9 8.3727e-01 10277 1 1 1 1 20 ARG NE 83.925 . 89.8 12.83 6.4702e-01 10277 1 1 1 1 29 LEU C 173.992 . 176.97 2.09 1.5419e-01 10277 1 1 1 1 29 LEU CA 53.680 . 55.65 2.21 3.7271e-01 10277 1 1 1 1 29 LEU CB 40.115 . 42.37 1.86 2.2537e-01 10277 1 1 1 1 29 LEU CG 26.091 . 26.77 1.25 5.8699e-01 10277 1 1 1 1 29 LEU CD1 20.018 . 24.73 1.71 5.8593e-03 10277 1 1 1 1 29 LEU CD2 25.448 . 24.1 1.78 4.4887e-01 10277 1 1 1 1 29 LEU H 7.779 . 8.22 0.65 4.9748e-01 10277 1 1 1 1 29 LEU HA 3.634 . 4.32 0.47 1.4441e-01 10277 1 1 1 1 29 LEU HB2 0.799 . 1.63 0.34 1.4521e-02 10277 1 1 1 1 29 LEU HB3 -1.413 A 1.57 0.36 1.1701e-16 10277 1 1 1 1 29 LEU HG 0.664 . 1.54 0.33 7.9415e-03 10277 1 1 1 1 29 LEU HD11 -0.448 S 0.77 0.27 6.4489e-06 10277 1 1 1 1 29 LEU HD12 -0.448 S 0.77 0.27 6.4489e-06 10277 1 1 1 1 29 LEU HD13 -0.448 S 0.77 0.27 6.4489e-06 10277 1 1 1 1 29 LEU HD21 0.445 . 0.76 0.28 2.6059e-01 10277 1 1 1 1 29 LEU HD22 0.445 . 0.76 0.28 2.6059e-01 10277 1 1 1 1 29 LEU HD23 0.445 . 0.76 0.28 2.6059e-01 10277 1 1 1 1 29 LEU N 127.541 . 121.98 4.07 1.7183e-01 10277 1 1 1 1 32 TRP C 176.830 . 176.1 1.89 6.9932e-01 10277 1 1 1 1 32 TRP CA 56.002 . 57.71 2.65 5.1923e-01 10277 1 1 1 1 32 TRP CB 31.163 . 30.16 2.19 6.4696e-01 10277 1 1 1 1 32 TRP CD1 130.184 A 126.16 1.76 2.2233e-02 10277 1 1 1 1 32 TRP CE3 119.494 . 120.38 1.5 5.5474e-01 10277 1 1 1 1 32 TRP CZ2 114.387 . 114.19 1.09 8.5658e-01 10277 1 1 1 1 32 TRP CZ3 121.395 . 121.57 1.76 9.2080e-01 10277 1 1 1 1 32 TRP CH2 123.352 . 123.75 1.34 7.6645e-01 10277 1 1 1 1 32 TRP H 9.368 . 8.35 0.84 2.2555e-01 10277 1 1 1 1 32 TRP HA 4.816 . 4.74 0.55 8.9010e-01 10277 1 1 1 1 32 TRP HB2 3.113 . 3.22 0.36 7.6630e-01 10277 1 1 1 1 32 TRP HB3 3.292 . 3.18 0.36 7.5572e-01 10277 1 1 1 1 32 TRP HD1 7.425 . 7.16 0.34 4.3574e-01 10277 1 1 1 1 32 TRP HE1 10.145 . 10.13 0.53 9.7742e-01 10277 1 1 1 1 32 TRP HE3 7.184 . 7.17 1.03 9.8916e-01 10277 1 1 1 1 32 TRP HZ2 7.355 . 7.14 0.89 8.0911e-01 10277 1 1 1 1 32 TRP HZ3 6.948 . 6.68 1.02 7.9275e-01 10277 1 1 1 1 32 TRP HH2 7.054 . 6.82 0.94 8.0341e-01 10277 1 1 1 1 32 TRP N 131.754 . 121.87 4.58 3.0922e-02 10277 1 1 1 1 32 TRP NE1 129.961 . 129.48 2.56 8.5096e-01 10277 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 20 ARG LYS 0.42 10277 1 1 1 1 20 ARG CYS 0.35 10277 1 1 1 1 20 ARG ARG 0.2 10277 1 1 1 1 20 ARG GLY 0.02 10277 1 1 1 1 29 LEU ALA 0.65 10277 1 1 1 1 29 LEU CYS 0.29 10277 1 1 1 1 29 LEU LEU 0.04 10277 1 1 1 1 32 TRP CYS 0.58 10277 1 1 1 1 32 TRP TRP 0.29 10277 1 1 1 1 32 TRP HIS 0.11 10277 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 10277 _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 10277 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 10277 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 10277 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 10277 _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_