data_AVS_bmrb_pdb_report_19961 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 19961 _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 8 ASN Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 19961 1 1 1 1 25 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 19961 1 1 1 1 45 ARG Anomalous Consistent Consistent Consistent Consistent Anomalous . . 19961 1 1 1 1 76 PHE Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . 19961 1 1 1 2 56 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE21 > HA" 0.9988 19961 1 1 1 2 56 GLN . . . . . . "HE22 > HA" 0.9976 19961 1 1 1 2 56 GLN . . . . . . "HE21 > HB2" 1.0000 19961 1 1 1 2 56 GLN . . . . . . "HE21 > HG3" 0.9994 19961 1 1 1 2 56 GLN . . . . . . "HE22 > HG3" 1.0000 19961 1 1 1 2 87 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE21 > HA" 0.9988 19961 1 1 1 2 87 GLN . . . . . . "HE22 > HA" 0.9976 19961 1 1 1 2 87 GLN . . . . . . "HE21 > HG2" 1.0000 19961 1 1 1 2 87 GLN . . . . . . "HE22 > HG2" 1.0000 19961 1 1 1 2 87 GLN . . . . . . "HE22 > HG3" 1.0000 19961 1 1 1 2 89 GLN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HE21 > HA" 0.9988 19961 1 1 1 2 89 GLN . . . . . . "HE22 > HA" 0.9976 19961 1 1 1 2 89 GLN . . . . . . "HE21 > HG2" 1.0000 19961 1 1 1 2 89 GLN . . . . . . "HE21 > HG3" 0.9994 19961 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 8 ASN HD21 2.568 A 7.35 0.48 2.2240e-23 19961 1 1 1 1 8 ASN HD22 2.758 A 7.14 0.49 3.7924e-19 19961 1 1 1 1 8 ASN ND2 114.473 . 112.75 2.23 4.3973e-01 19961 1 1 1 1 25 ARG CG 29.539 . 27.21 1.2 5.2279e-02 19961 1 1 1 1 25 ARG CD 43.063 . 43.16 0.88 9.1223e-01 19961 1 1 1 1 25 ARG HG2 1.313 . 1.57 0.27 3.4117e-01 19961 1 1 1 1 25 ARG HG3 1.490 . 1.54 0.29 8.6311e-01 19961 1 1 1 1 25 ARG HD2 3.179 . 3.12 0.24 8.0581e-01 19961 1 1 1 1 25 ARG HD3 3.211 . 3.1 0.26 6.6944e-01 19961 1 1 1 1 25 ARG HE 7.289 . 7.4 0.63 8.6014e-01 19961 1 1 1 1 25 ARG NE 107.114 A 84.63 1.68 7.5676e-41 19961 1 1 1 1 45 ARG CG 27.277 . 27.21 1.2 9.5547e-01 19961 1 1 1 1 45 ARG CD 43.167 . 43.16 0.88 9.9365e-01 19961 1 1 1 1 45 ARG HB2 1.853 . 1.79 0.27 8.1550e-01 19961 1 1 1 1 45 ARG HB3 1.853 . 1.76 0.28 7.3978e-01 19961 1 1 1 1 45 ARG HG2 1.720 . 1.57 0.27 5.7851e-01 19961 1 1 1 1 45 ARG HG3 1.720 . 1.54 0.29 5.3480e-01 19961 1 1 1 1 45 ARG HD2 3.271 . 3.12 0.24 5.2924e-01 19961 1 1 1 1 45 ARG HD3 3.271 . 3.1 0.26 5.1074e-01 19961 1 1 1 1 45 ARG HE 7.378 . 7.4 0.63 9.7214e-01 19961 1 1 1 1 45 ARG NE 108.370 A 84.63 1.68 2.4481e-45 19961 1 1 1 1 76 PHE CD1 131.934 . 131.58 1.18 7.6418e-01 19961 1 1 1 1 76 PHE CD2 131.934 . 131.63 1.12 7.8606e-01 19961 1 1 1 1 76 PHE CE1 61.404 A 130.71 1.3 0.0000e+00 19961 1 1 1 1 76 PHE CE2 61.404 A 130.76 1.13 0.0000e+00 19961 1 1 1 1 76 PHE HD1 7.059 . 7.06 0.31 9.9743e-01 19961 1 1 1 1 76 PHE HD2 7.059 . 7.06 0.31 9.9743e-01 19961 1 1 1 1 76 PHE HE1 7.180 . 7.08 0.31 7.4701e-01 19961 1 1 1 1 76 PHE HE2 7.180 . 7.08 0.32 7.5466e-01 19961 1 1 1 2 56 GLN C 175.181 . 176.31 1.95 5.6261e-01 19961 1 1 1 2 56 GLN CA 56.333 . 56.57 2.14 9.1182e-01 19961 1 1 1 2 56 GLN CB 30.982 . 29.19 1.82 3.2481e-01 19961 1 1 1 2 56 GLN CG 34.930 . 33.76 1.11 2.9186e-01 19961 1 1 1 2 56 GLN H 7.826 . 8.22 0.59 5.0426e-01 19961 1 1 1 2 56 GLN HA 4.516 . 4.27 0.44 5.7610e-01 19961 1 1 1 2 56 GLN HB2 2.447 . 2.05 0.25 1.1229e-01 19961 1 1 1 2 56 GLN HB3 2.202 . 2.02 0.28 5.1569e-01 19961 1 1 1 2 56 GLN HG2 2.368 . 2.32 0.27 8.5890e-01 19961 1 1 1 2 56 GLN HG3 2.485 . 2.29 0.29 5.0132e-01 19961 1 1 1 2 56 GLN HE21 2.387 A 7.24 0.45 4.0770e-27 19961 1 1 1 2 56 GLN HE22 2.481 A 7.02 0.44 5.9713e-25 19961 1 1 1 2 56 GLN N 115.649 . 119.89 3.6 2.3877e-01 19961 1 1 1 2 56 GLN NE2 111.775 . 111.87 1.72 9.5595e-01 19961 1 1 1 2 87 GLN C 175.461 . 176.31 1.95 6.6328e-01 19961 1 1 1 2 87 GLN CA 55.375 . 56.57 2.14 5.7656e-01 19961 1 1 1 2 87 GLN CB 30.171 . 29.19 1.82 5.8988e-01 19961 1 1 1 2 87 GLN CG 34.201 . 33.76 1.11 6.9115e-01 19961 1 1 1 2 87 GLN H 8.593 . 8.22 0.59 5.2725e-01 19961 1 1 1 2 87 GLN HA 4.705 . 4.27 0.44 3.2284e-01 19961 1 1 1 2 87 GLN HB2 2.144 . 2.05 0.25 7.0692e-01 19961 1 1 1 2 87 GLN HB3 1.986 . 2.02 0.28 9.0335e-01 19961 1 1 1 2 87 GLN HG2 2.388 . 2.32 0.27 8.0116e-01 19961 1 1 1 2 87 GLN HG3 2.344 . 2.29 0.29 8.5228e-01 19961 1 1 1 2 87 GLN HE21 2.387 A 7.24 0.45 4.0770e-27 19961 1 1 1 2 87 GLN HE22 2.310 A 7.02 0.44 9.6905e-27 19961 1 1 1 2 87 GLN N 121.557 . 119.89 3.6 6.4332e-01 19961 1 1 1 2 87 GLN NE2 110.877 . 111.87 1.72 5.6372e-01 19961 1 1 1 2 89 GLN C 175.381 . 176.31 1.95 6.3378e-01 19961 1 1 1 2 89 GLN CA 56.112 . 56.57 2.14 8.3053e-01 19961 1 1 1 2 89 GLN CB 29.876 . 29.19 1.82 7.0623e-01 19961 1 1 1 2 89 GLN CG 33.908 . 33.76 1.11 8.9393e-01 19961 1 1 1 2 89 GLN H 8.586 . 8.22 0.59 5.3503e-01 19961 1 1 1 2 89 GLN HA 4.497 . 4.27 0.44 6.0592e-01 19961 1 1 1 2 89 GLN HB2 2.193 . 2.05 0.25 5.6732e-01 19961 1 1 1 2 89 GLN HB3 2.065 . 2.02 0.28 8.7232e-01 19961 1 1 1 2 89 GLN HG2 2.439 . 2.32 0.27 6.5940e-01 19961 1 1 1 2 89 GLN HG3 2.425 . 2.29 0.29 6.4156e-01 19961 1 1 1 2 89 GLN HE21 2.387 A 7.24 0.45 4.0770e-27 19961 1 1 1 2 89 GLN HE22 2.481 A 7.02 0.44 5.9713e-25 19961 1 1 1 2 89 GLN N 123.443 . 119.89 3.6 3.2367e-01 19961 1 1 1 2 89 GLN NE2 112.457 . 111.87 1.72 7.3289e-01 19961 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 25 ARG LYS 0.48 19961 1 1 1 1 25 ARG ARG 0.23 19961 1 1 1 1 25 ARG GLY 0.13 19961 1 1 1 1 25 ARG ILE 0.07 19961 1 1 1 1 25 ARG LEU 0.06 19961 1 1 1 1 45 ARG ARG 0.47 19961 1 1 1 1 45 ARG LEU 0.39 19961 1 1 1 1 45 ARG GLY 0.04 19961 1 1 1 1 45 ARG LYS 0.04 19961 1 1 1 1 45 ARG ILE 0.03 19961 1 1 1 1 76 PHE TYR 0.98 19961 1 1 1 1 76 PHE HIS 0.01 19961 1 1 1 2 56 GLN CYS 0.27 19961 1 1 1 2 56 GLN MET 0.23 19961 1 1 1 2 56 GLN GLU 0.23 19961 1 1 1 2 56 GLN GLN 0.18 19961 1 1 1 2 56 GLN LYS 0.05 19961 1 1 1 2 87 GLN GLN 0.3 19961 1 1 1 2 87 GLN CYS 0.23 19961 1 1 1 2 87 GLN LYS 0.17 19961 1 1 1 2 87 GLN MET 0.16 19961 1 1 1 2 87 GLN GLU 0.11 19961 1 1 1 2 89 GLN GLN 0.3 19961 1 1 1 2 89 GLN CYS 0.24 19961 1 1 1 2 89 GLN LYS 0.22 19961 1 1 1 2 89 GLN MET 0.11 19961 1 1 1 2 89 GLN GLU 0.08 19961 1 1 1 2 89 GLN ARG 0.01 19961 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 19961 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 19961 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 19961 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 19961 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 19961 _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_