data_AVS_bmrb_pdb_report_16945 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16945 _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 16 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16945 1 1 1 1 48 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16945 1 1 1 1 69 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16945 1 1 1 1 75 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 16945 1 1 1 1 105 MET Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 16945 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 16 ARG C 179.354 . 176.49 2.16 1.8486e-01 16945 1 1 1 1 16 ARG CA 59.348 . 56.95 2.41 3.1973e-01 16945 1 1 1 1 16 ARG CB 30.156 . 30.66 1.77 7.7584e-01 16945 1 1 1 1 16 ARG CG 27.620 . 27.31 1.65 8.5097e-01 16945 1 1 1 1 16 ARG CD 43.480 . 43.1 1.1 7.2975e-01 16945 1 1 1 1 16 ARG H 8.268 . 8.24 0.6 9.6278e-01 16945 1 1 1 1 16 ARG HA 4.065 . 4.27 0.44 6.4128e-01 16945 1 1 1 1 16 ARG HB2 1.873 . 1.79 0.28 7.6690e-01 16945 1 1 1 1 16 ARG HB3 1.873 . 1.78 0.28 7.3978e-01 16945 1 1 1 1 16 ARG HG2 1.740 . 1.58 0.27 5.5345e-01 16945 1 1 1 1 16 ARG HG3 1.600 . 1.58 0.27 9.4095e-01 16945 1 1 1 1 16 ARG HD2 3.199 . 3.13 0.23 7.6418e-01 16945 1 1 1 1 16 ARG HD3 3.199 . 3.13 0.22 7.5380e-01 16945 1 1 1 1 16 ARG HH11 7.340 . 6.74 0.31 5.2931e-02 16945 1 1 1 1 16 ARG HH12 7.340 . 6.75 0.32 6.5220e-02 16945 1 1 1 1 16 ARG HH21 7.180 . 6.72 0.32 1.5058e-01 16945 1 1 1 1 16 ARG HH22 7.180 . 6.72 0.33 1.6334e-01 16945 1 1 1 1 16 ARG N 120.865 . 120.61 3.9 9.4787e-01 16945 1 1 1 1 16 ARG NH1 124.000 A 74.78 11.38 1.5244e-05 16945 1 1 1 1 16 ARG NH2 124.000 A 75.84 11.44 2.5561e-05 16945 1 1 1 1 48 ARG C 178.400 . 176.49 2.16 3.7656e-01 16945 1 1 1 1 48 ARG CA 59.310 . 56.95 2.41 3.2746e-01 16945 1 1 1 1 48 ARG CB 30.310 . 30.66 1.77 8.4325e-01 16945 1 1 1 1 48 ARG CG 27.850 . 27.31 1.65 7.4346e-01 16945 1 1 1 1 48 ARG CD 43.580 . 43.1 1.1 6.6257e-01 16945 1 1 1 1 48 ARG H 7.854 . 8.24 0.6 5.2001e-01 16945 1 1 1 1 48 ARG HA 3.891 . 4.27 0.44 3.8904e-01 16945 1 1 1 1 48 ARG HB2 1.924 . 1.79 0.28 6.3224e-01 16945 1 1 1 1 48 ARG HB3 1.924 . 1.78 0.28 6.0705e-01 16945 1 1 1 1 48 ARG HG2 1.663 . 1.58 0.27 7.5853e-01 16945 1 1 1 1 48 ARG HG3 1.663 . 1.58 0.27 7.5853e-01 16945 1 1 1 1 48 ARG HD2 3.188 . 3.13 0.23 8.0091e-01 16945 1 1 1 1 48 ARG HD3 3.188 . 3.13 0.22 7.9206e-01 16945 1 1 1 1 48 ARG HH11 7.560 . 6.74 0.31 8.1652e-03 16945 1 1 1 1 48 ARG HH12 7.560 . 6.75 0.32 1.1366e-02 16945 1 1 1 1 48 ARG HH21 7.395 . 6.72 0.32 3.4912e-02 16945 1 1 1 1 48 ARG HH22 7.395 . 6.72 0.33 4.0810e-02 16945 1 1 1 1 48 ARG N 115.474 . 120.61 3.9 1.8786e-01 16945 1 1 1 1 48 ARG NH1 124.300 A 74.78 11.38 1.3521e-05 16945 1 1 1 1 48 ARG NH2 124.300 A 75.84 11.44 2.2752e-05 16945 1 1 1 1 69 ARG C 176.400 . 176.49 2.16 9.6676e-01 16945 1 1 1 1 69 ARG CA 56.044 . 56.95 2.41 7.0697e-01 16945 1 1 1 1 69 ARG CB 28.197 . 30.66 1.77 1.6407e-01 16945 1 1 1 1 69 ARG CG 26.010 . 27.31 1.65 4.3077e-01 16945 1 1 1 1 69 ARG CD 41.950 . 43.1 1.1 2.9581e-01 16945 1 1 1 1 69 ARG H 7.481 . 8.24 0.6 2.0587e-01 16945 1 1 1 1 69 ARG HA 3.891 . 4.27 0.44 3.8904e-01 16945 1 1 1 1 69 ARG HB2 1.600 . 1.79 0.28 4.9741e-01 16945 1 1 1 1 69 ARG HB3 1.247 . 1.78 0.28 5.6966e-02 16945 1 1 1 1 69 ARG HG2 1.840 . 1.58 0.27 3.3557e-01 16945 1 1 1 1 69 ARG HG3 1.470 . 1.58 0.27 6.8371e-01 16945 1 1 1 1 69 ARG HD2 2.989 . 3.13 0.23 5.3985e-01 16945 1 1 1 1 69 ARG HD3 2.989 . 3.13 0.22 5.2158e-01 16945 1 1 1 1 69 ARG HH11 7.380 . 6.74 0.31 3.8969e-02 16945 1 1 1 1 69 ARG HH12 7.380 . 6.75 0.32 4.8982e-02 16945 1 1 1 1 69 ARG HH21 7.230 . 6.72 0.32 1.1099e-01 16945 1 1 1 1 69 ARG HH22 7.230 . 6.72 0.33 1.2224e-01 16945 1 1 1 1 69 ARG N 115.836 . 120.61 3.9 2.2091e-01 16945 1 1 1 1 69 ARG NH1 124.300 A 74.78 11.38 1.3521e-05 16945 1 1 1 1 69 ARG NH2 124.300 A 75.84 11.44 2.2752e-05 16945 1 1 1 1 75 ARG C 175.200 . 176.49 2.16 5.5036e-01 16945 1 1 1 1 75 ARG CA 54.871 . 56.95 2.41 3.8833e-01 16945 1 1 1 1 75 ARG CB 30.688 . 30.66 1.77 9.8738e-01 16945 1 1 1 1 75 ARG CG 27.020 . 27.31 1.65 8.6048e-01 16945 1 1 1 1 75 ARG CD 42.880 . 43.1 1.1 8.4148e-01 16945 1 1 1 1 75 ARG H 8.266 . 8.24 0.6 9.6544e-01 16945 1 1 1 1 75 ARG HA 4.477 . 4.27 0.44 6.3803e-01 16945 1 1 1 1 75 ARG HB2 1.990 . 1.79 0.28 4.7505e-01 16945 1 1 1 1 75 ARG HB3 1.765 . 1.78 0.28 9.5728e-01 16945 1 1 1 1 75 ARG HG2 1.457 . 1.58 0.27 6.4871e-01 16945 1 1 1 1 75 ARG HG3 1.257 . 1.58 0.27 2.3158e-01 16945 1 1 1 1 75 ARG HD2 3.238 . 3.13 0.23 6.3867e-01 16945 1 1 1 1 75 ARG HD3 3.071 . 3.13 0.22 7.8856e-01 16945 1 1 1 1 75 ARG HH11 6.670 . 6.74 0.31 8.2135e-01 16945 1 1 1 1 75 ARG HH12 6.670 . 6.75 0.32 8.0259e-01 16945 1 1 1 1 75 ARG HH21 6.520 . 6.72 0.32 5.3197e-01 16945 1 1 1 1 75 ARG HH22 6.520 . 6.72 0.33 5.4447e-01 16945 1 1 1 1 75 ARG N 117.249 . 120.61 3.9 3.8880e-01 16945 1 1 1 1 75 ARG NH1 124.400 A 74.78 11.38 1.2990e-05 16945 1 1 1 1 75 ARG NH2 124.400 A 75.84 11.44 2.1883e-05 16945 1 1 1 1 105 MET C 177.900 . 176.3 2.13 4.5255e-01 16945 1 1 1 1 105 MET CA 58.415 . 56.16 2.34 3.3521e-01 16945 1 1 1 1 105 MET CB 31.946 . 32.9 2.23 6.6879e-01 16945 1 1 1 1 105 MET CG 41.840 A 32.07 1.45 1.6066e-11 16945 1 1 1 1 105 MET CE 17.650 . 17.21 3.42 8.9763e-01 16945 1 1 1 1 105 MET H 7.862 . 8.26 0.6 5.0712e-01 16945 1 1 1 1 105 MET HA 4.166 . 4.39 0.46 6.2629e-01 16945 1 1 1 1 105 MET HB2 2.175 . 2.03 0.38 7.0277e-01 16945 1 1 1 1 105 MET HB3 2.175 . 2.01 0.36 6.4671e-01 16945 1 1 1 1 105 MET HG2 2.600 . 2.44 0.36 6.5672e-01 16945 1 1 1 1 105 MET HG3 2.480 . 2.41 0.4 8.6108e-01 16945 1 1 1 1 105 MET HE1 1.968 . 1.86 0.47 8.1826e-01 16945 1 1 1 1 105 MET HE2 1.968 . 1.86 0.47 8.1826e-01 16945 1 1 1 1 105 MET HE3 1.968 . 1.86 0.47 8.1826e-01 16945 1 1 1 1 105 MET N 118.451 . 120.1 3.88 6.7084e-01 16945 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 16 ARG ARG 0.45 16945 1 1 1 1 16 ARG CYS 0.37 16945 1 1 1 1 16 ARG GLY 0.09 16945 1 1 1 1 16 ARG LYS 0.07 16945 1 1 1 1 48 ARG ARG 0.43 16945 1 1 1 1 48 ARG CYS 0.37 16945 1 1 1 1 48 ARG GLY 0.11 16945 1 1 1 1 48 ARG LYS 0.07 16945 1 1 1 1 69 ARG LYS 0.33 16945 1 1 1 1 69 ARG LEU 0.27 16945 1 1 1 1 69 ARG CYS 0.22 16945 1 1 1 1 69 ARG ARG 0.15 16945 1 1 1 1 75 ARG ARG 0.46 16945 1 1 1 1 75 ARG CYS 0.33 16945 1 1 1 1 75 ARG LYS 0.14 16945 1 1 1 1 75 ARG GLY 0.04 16945 1 1 1 1 105 MET CYS 0.84 16945 1 1 1 1 105 MET ILE 0.11 16945 1 1 1 1 105 MET ALA 0.02 16945 1 1 1 1 105 MET GLY 0.01 16945 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16945 _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 16945 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16945 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16945 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16945 _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_