data_AVS_bmrb_pdb_report_17688 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 17688 _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 22 GLY Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17688 1 1 1 1 31 HIS Anomalous Consistent Consistent Suspicious Consistent Anomalous . . 17688 1 1 1 1 51 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD3 > HB2" 0.9950 17688 1 1 1 1 51 ARG . . . . . . "HD3 > HG2" 0.9974 17688 1 1 1 1 51 ARG . . . . . . "HD3 > HG3" 0.9982 17688 1 1 1 1 73 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9994 17688 1 1 1 1 73 ARG . . . . . . "HA > HD2" 0.9912 17688 1 1 1 1 89 HIS Anomalous Consistent Consistent Consistent Consistent Anomalous . . 17688 1 1 1 1 103 CYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 17688 1 1 1 1 130 PHE Anomalous Suspicious Consistent Anomalous Consistent Consistent . . 17688 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 22 GLY C 171.642 . 174.04 1.94 2.1643e-01 17688 1 1 1 1 22 GLY CA 43.912 . 45.33 1.42 3.1799e-01 17688 1 1 1 1 22 GLY H 7.974 . 8.34 0.74 6.2089e-01 17688 1 1 1 1 22 GLY HA2 2.889 . 3.95 0.4 7.9898e-03 17688 1 1 1 1 22 GLY HA3 1.009 A 3.93 0.4 2.8247e-13 17688 1 1 1 1 22 GLY N 107.078 . 109.91 4.29 5.0916e-01 17688 1 1 1 1 31 HIS C 175.048 . 175.19 2.14 9.4710e-01 17688 1 1 1 1 31 HIS CA 53.158 . 56.37 2.4 1.8079e-01 17688 1 1 1 1 31 HIS CB 31.306 . 29.95 2.15 5.2824e-01 17688 1 1 1 1 31 HIS CD2 115.011 . 119.84 3.3 1.4338e-01 17688 1 1 1 1 31 HIS CE1 139.029 . 136.05 3.58 4.0534e-01 17688 1 1 1 1 31 HIS H 7.911 . 8.25 0.74 6.4687e-01 17688 1 1 1 1 31 HIS HA 4.753 . 4.62 0.51 7.9426e-01 17688 1 1 1 1 31 HIS HB2 1.421 S 3.12 0.43 7.7772e-05 17688 1 1 1 1 31 HIS HB3 2.773 . 3.11 0.45 4.5392e-01 17688 1 1 1 1 31 HIS HD2 6.854 . 7.08 0.5 6.5127e-01 17688 1 1 1 1 31 HIS HE1 7.777 . 8.08 0.57 5.9502e-01 17688 1 1 1 1 31 HIS HE2 11.602 . 10.43 3.11 7.0629e-01 17688 1 1 1 1 31 HIS N 126.226 . 119.44 4.52 1.3327e-01 17688 1 1 1 1 31 HIS ND1 251.305 A 190.74 22.84 8.0086e-03 17688 1 1 1 1 31 HIS NE2 162.178 . 179.81 13.86 2.0332e-01 17688 1 1 1 1 51 ARG C 172.638 . 176.49 2.16 7.4532e-02 17688 1 1 1 1 51 ARG CA 52.240 . 56.95 2.41 5.0659e-02 17688 1 1 1 1 51 ARG CB 32.224 . 30.66 1.77 3.7690e-01 17688 1 1 1 1 51 ARG CG 25.182 . 27.31 1.65 1.9716e-01 17688 1 1 1 1 51 ARG CD 43.763 . 43.1 1.1 5.4669e-01 17688 1 1 1 1 51 ARG H 9.517 . 8.24 0.6 3.3309e-02 17688 1 1 1 1 51 ARG HA 5.266 . 4.27 0.44 2.3596e-02 17688 1 1 1 1 51 ARG HB2 1.031 . 1.79 0.28 6.7138e-03 17688 1 1 1 1 51 ARG HB3 0.779 S 1.78 0.28 3.5023e-04 17688 1 1 1 1 51 ARG HG2 1.278 . 1.58 0.27 2.6335e-01 17688 1 1 1 1 51 ARG HG3 1.495 . 1.58 0.27 7.5290e-01 17688 1 1 1 1 51 ARG HD2 2.037 S 3.13 0.23 2.0124e-06 17688 1 1 1 1 51 ARG HD3 0.955 A 3.13 0.22 4.7704e-23 17688 1 1 1 1 51 ARG HE 7.897 . 7.32 0.52 2.6716e-01 17688 1 1 1 1 51 ARG N 120.739 . 120.61 3.9 9.7361e-01 17688 1 1 1 1 73 ARG C 172.317 . 176.49 2.16 5.3366e-02 17688 1 1 1 1 73 ARG CA 55.528 . 56.95 2.41 5.5516e-01 17688 1 1 1 1 73 ARG CB 27.282 . 30.66 1.77 5.6330e-02 17688 1 1 1 1 73 ARG CG 28.050 . 27.31 1.65 6.5380e-01 17688 1 1 1 1 73 ARG CD 43.826 . 43.1 1.1 5.0925e-01 17688 1 1 1 1 73 ARG H 7.078 . 8.24 0.6 5.2786e-02 17688 1 1 1 1 73 ARG HA 1.212 A 4.27 0.44 3.6529e-12 17688 1 1 1 1 73 ARG HB2 2.153 . 1.79 0.28 1.9483e-01 17688 1 1 1 1 73 ARG HB3 0.677 S 1.78 0.28 8.1725e-05 17688 1 1 1 1 73 ARG HG2 0.134 S 1.58 0.27 8.5294e-08 17688 1 1 1 1 73 ARG HG3 0.879 . 1.58 0.27 9.4235e-03 17688 1 1 1 1 73 ARG HD2 2.717 . 3.13 0.23 7.2550e-02 17688 1 1 1 1 73 ARG HD3 2.669 . 3.13 0.22 3.6131e-02 17688 1 1 1 1 73 ARG N 116.047 . 120.61 3.9 2.4200e-01 17688 1 1 1 1 89 HIS C 176.944 . 175.19 2.14 4.1243e-01 17688 1 1 1 1 89 HIS CA 58.871 . 56.37 2.4 2.9737e-01 17688 1 1 1 1 89 HIS CB 31.924 . 29.95 2.15 3.5855e-01 17688 1 1 1 1 89 HIS CD2 115.416 . 119.84 3.3 1.8005e-01 17688 1 1 1 1 89 HIS CE1 137.540 . 136.05 3.58 6.7726e-01 17688 1 1 1 1 89 HIS H 8.584 . 8.25 0.74 6.5174e-01 17688 1 1 1 1 89 HIS HA 5.108 . 4.62 0.51 3.3864e-01 17688 1 1 1 1 89 HIS HB2 2.889 . 3.12 0.43 5.9112e-01 17688 1 1 1 1 89 HIS HB3 3.345 . 3.11 0.45 6.0152e-01 17688 1 1 1 1 89 HIS HD2 6.656 . 7.08 0.5 3.9644e-01 17688 1 1 1 1 89 HIS HE1 7.377 . 8.08 0.57 2.1745e-01 17688 1 1 1 1 89 HIS HE2 11.736 . 10.43 3.11 6.7453e-01 17688 1 1 1 1 89 HIS N 116.587 . 119.44 4.52 5.2791e-01 17688 1 1 1 1 89 HIS ND1 261.013 A 190.74 22.84 2.0927e-03 17688 1 1 1 1 89 HIS NE2 164.829 . 179.81 13.86 2.7975e-01 17688 1 1 1 1 103 CYS C 171.031 . 174.78 1.99 5.9576e-02 17688 1 1 1 1 103 CYS CA 56.470 . 57.43 3.41 7.7831e-01 17688 1 1 1 1 103 CYS CB 31.928 . 34.15 6.77 7.4275e-01 17688 1 1 1 1 103 CYS H 9.435 . 8.42 0.66 1.2408e-01 17688 1 1 1 1 103 CYS HA 5.252 . 4.73 0.57 3.5978e-01 17688 1 1 1 1 103 CYS HB2 3.015 . 2.95 0.43 8.7985e-01 17688 1 1 1 1 103 CYS HB3 2.574 . 2.98 0.45 3.6694e-01 17688 1 1 1 1 103 CYS HG 2.845 A 1.66 0.48 1.3559e-02 17688 1 1 1 1 103 CYS N 117.863 . 119.95 4.79 6.6305e-01 17688 1 1 1 1 130 PHE C 178.455 . 175.49 2.13 1.6392e-01 17688 1 1 1 1 130 PHE CA 57.007 . 58.25 2.73 6.4889e-01 17688 1 1 1 1 130 PHE CB 35.229 . 39.95 2.04 2.0656e-02 17688 1 1 1 1 130 PHE CD1 127.126 . 131.38 1.38 2.0519e-03 17688 1 1 1 1 130 PHE CD2 127.126 . 131.33 1.48 4.5037e-03 17688 1 1 1 1 130 PHE CE1 130.072 . 130.48 1.29 7.5179e-01 17688 1 1 1 1 130 PHE CE2 130.072 . 130.6 0.97 5.8621e-01 17688 1 1 1 1 130 PHE CZ 127.126 . 129.11 1.68 2.3762e-01 17688 1 1 1 1 130 PHE H 8.906 . 8.42 0.74 5.1134e-01 17688 1 1 1 1 130 PHE HA 4.728 . 4.62 0.58 8.5228e-01 17688 1 1 1 1 130 PHE HB2 2.772 . 2.99 0.37 5.5573e-01 17688 1 1 1 1 130 PHE HB3 4.014 A 2.97 0.38 6.0076e-03 17688 1 1 1 1 130 PHE HD1 5.939 . 6.91 0.82 2.3636e-01 17688 1 1 1 1 130 PHE HD2 5.939 . 6.89 0.86 2.6881e-01 17688 1 1 1 1 130 PHE HE1 6.563 . 6.95 0.82 6.3696e-01 17688 1 1 1 1 130 PHE HE2 6.563 . 6.94 0.86 6.6112e-01 17688 1 1 1 1 130 PHE HZ 6.622 . 6.92 0.8 7.0952e-01 17688 1 1 1 1 130 PHE N 121.532 . 120.69 4.18 8.4036e-01 17688 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 22 GLY ARG 0.3 17688 1 1 1 1 22 GLY LEU 0.27 17688 1 1 1 1 22 GLY GLY 0.21 17688 1 1 1 1 22 GLY CYS 0.1 17688 1 1 1 1 22 GLY ASP 0.03 17688 1 1 1 1 22 GLY PHE 0.03 17688 1 1 1 1 22 GLY TYR 0.02 17688 1 1 1 1 31 HIS CYS 0.38 17688 1 1 1 1 31 HIS TRP 0.35 17688 1 1 1 1 31 HIS HIS 0.26 17688 1 1 1 1 51 ARG CYS 0.41 17688 1 1 1 1 51 ARG GLY 0.36 17688 1 1 1 1 51 ARG ARG 0.21 17688 1 1 1 1 73 ARG CYS 0.35 17688 1 1 1 1 73 ARG LEU 0.26 17688 1 1 1 1 73 ARG ARG 0.2 17688 1 1 1 1 73 ARG GLY 0.17 17688 1 1 1 1 89 HIS CYS 0.43 17688 1 1 1 1 89 HIS TRP 0.35 17688 1 1 1 1 89 HIS HIS 0.2 17688 1 1 1 1 103 CYS MET 0.19 17688 1 1 1 1 103 CYS CYS 0.18 17688 1 1 1 1 103 CYS ARG 0.15 17688 1 1 1 1 103 CYS HIS 0.13 17688 1 1 1 1 103 CYS TRP 0.12 17688 1 1 1 1 103 CYS GLU 0.1 17688 1 1 1 1 103 CYS GLN 0.07 17688 1 1 1 1 103 CYS VAL 0.02 17688 1 1 1 1 130 PHE CYS 0.98 17688 1 1 1 1 130 PHE HIS 0.01 17688 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 17688 _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 17688 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 17688 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 17688 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 17688 _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_