data_AVS_bmrb_pdb_report_4291 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4291 _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 5 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 4291 1 1 1 1 5 PRO . . . . . . "HD2 > HG3" 0.9949 4291 1 1 1 1 13 ALA Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "H > HA" 0.9998 4291 1 1 1 1 16 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE21 > HA" 0.9988 4291 1 1 1 1 20 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HE1 > HA" 0.9973 4291 1 1 1 1 20 PHE . . . . . . "HE2 > HA" 0.9969 4291 1 1 1 1 20 PHE . . . . . . "HZ > HA" 0.9931 4291 1 1 1 1 20 PHE . . . . . . "HE1 > HB2" 0.9989 4291 1 1 1 1 20 PHE . . . . . . "HE1 > HB3" 0.9984 4291 1 1 1 1 22 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4291 1 1 1 1 25 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4291 1 1 1 1 34 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4291 1 1 1 1 35 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4291 1 1 1 1 52 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4291 1 1 1 1 70 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4291 1 1 1 1 71 ASP Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 0.9995 4291 1 1 1 1 71 ASP . . . . . . "HA > HB3" 0.9997 4291 1 1 1 1 83 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4291 1 1 1 1 106 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 4291 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 4291 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 5 PRO HA 3.784 . 4.4 0.33 6.1948e-02 4291 1 1 1 1 5 PRO HB2 0.582 S 2.08 0.35 1.8689e-05 4291 1 1 1 1 5 PRO HB3 1.757 . 2 0.36 4.9968e-01 4291 1 1 1 1 5 PRO HG2 -0.392 S 1.93 0.31 6.8705e-14 4291 1 1 1 1 5 PRO HG3 0.897 . 1.9 0.33 2.3705e-03 4291 1 1 1 1 5 PRO HD2 -1.900 A 3.65 0.35 1.2547e-56 4291 1 1 1 1 5 PRO HD3 1.884 S 3.61 0.39 9.6156e-06 4291 1 1 1 1 13 ALA H 0.945 A 8.2 0.6 1.1689e-33 4291 1 1 1 1 13 ALA HA 4.509 . 4.26 0.44 5.7146e-01 4291 1 1 1 1 13 ALA HB1 1.440 . 1.35 0.26 7.2923e-01 4291 1 1 1 1 13 ALA HB2 1.440 . 1.35 0.26 7.2923e-01 4291 1 1 1 1 13 ALA HB3 1.440 . 1.35 0.26 7.2923e-01 4291 1 1 1 1 16 GLN H 9.388 . 8.22 0.59 4.7742e-02 4291 1 1 1 1 16 GLN HA 4.500 . 4.27 0.44 6.0116e-01 4291 1 1 1 1 16 GLN HB2 1.283 . 2.05 0.25 2.1550e-03 4291 1 1 1 1 16 GLN HB3 0.622 S 2.02 0.28 5.9493e-07 4291 1 1 1 1 16 GLN HG2 1.677 . 2.32 0.27 1.7243e-02 4291 1 1 1 1 16 GLN HG3 1.866 . 2.29 0.29 1.4372e-01 4291 1 1 1 1 16 GLN HE21 2.298 A 7.24 0.45 4.6533e-28 4291 1 1 1 1 16 GLN HE22 4.939 S 7.02 0.44 2.2502e-06 4291 1 1 1 1 20 PHE H 9.509 . 8.36 0.72 1.1053e-01 4291 1 1 1 1 20 PHE HA 4.669 . 4.63 0.57 9.4545e-01 4291 1 1 1 1 20 PHE HB2 3.328 . 3 0.37 3.7536e-01 4291 1 1 1 1 20 PHE HB3 2.734 . 2.93 0.4 6.2413e-01 4291 1 1 1 1 20 PHE HD1 4.886 A 7.06 0.31 2.3342e-12 4291 1 1 1 1 20 PHE HD2 7.066 . 7.06 0.31 9.8456e-01 4291 1 1 1 1 20 PHE HE1 0.735 A 7.08 0.31 0.0000e+00 4291 1 1 1 1 20 PHE HE2 3.697 A 7.08 0.32 4.0237e-26 4291 1 1 1 1 20 PHE HZ 4.543 S 7 0.42 4.9157e-09 4291 1 1 1 1 22 HIS H 7.597 . 8.24 0.68 3.4436e-01 4291 1 1 1 1 22 HIS HA 1.490 A 4.61 0.43 3.9925e-13 4291 1 1 1 1 22 HIS HB2 1.050 S 3.1 0.36 1.2377e-08 4291 1 1 1 1 22 HIS HB3 1.285 S 3.04 0.38 3.8667e-06 4291 1 1 1 1 22 HIS HD1 9.294 . 8.68 2.62 8.1471e-01 4291 1 1 1 1 22 HIS HD2 0.725 A 7 0.43 3.1110e-48 4291 1 1 1 1 22 HIS HE1 1.523 A 7.95 0.48 6.9570e-41 4291 1 1 1 1 25 HIS H 5.896 S 8.24 0.68 5.6673e-04 4291 1 1 1 1 25 HIS HA 3.042 S 4.61 0.43 2.6582e-04 4291 1 1 1 1 25 HIS HB2 0.794 S 3.1 0.36 1.4982e-10 4291 1 1 1 1 25 HIS HB3 2.332 . 3.04 0.38 6.2440e-02 4291 1 1 1 1 25 HIS HD1 6.758 . 8.68 2.62 4.6320e-01 4291 1 1 1 1 25 HIS HD2 1.004 A 7 0.43 3.4132e-44 4291 1 1 1 1 25 HIS HE1 1.627 A 7.95 0.48 1.2565e-39 4291 1 1 1 1 34 HIS H 6.381 . 8.24 0.68 6.2604e-03 4291 1 1 1 1 34 HIS HA 2.227 S 4.61 0.43 2.9927e-08 4291 1 1 1 1 34 HIS HB2 0.707 S 3.1 0.36 2.9868e-11 4291 1 1 1 1 34 HIS HB3 0.972 S 3.04 0.38 5.2655e-08 4291 1 1 1 1 34 HIS HD1 9.362 . 8.68 2.62 7.9463e-01 4291 1 1 1 1 34 HIS HD2 0.573 A 7 0.43 1.6412e-50 4291 1 1 1 1 34 HIS HE1 1.208 A 7.95 0.48 8.1702e-45 4291 1 1 1 1 35 HIS H 4.477 A 8.24 0.68 3.1332e-08 4291 1 1 1 1 35 HIS HA 3.062 S 4.61 0.43 3.1822e-04 4291 1 1 1 1 35 HIS HB2 -0.049 A 3.1 0.36 2.1867e-18 4291 1 1 1 1 35 HIS HB3 0.236 S 3.04 0.38 1.5955e-13 4291 1 1 1 1 35 HIS HD1 7.101 . 8.68 2.62 5.4673e-01 4291 1 1 1 1 35 HIS HD2 0.778 A 7 0.43 1.8811e-47 4291 1 1 1 1 35 HIS HE1 0.998 A 7.95 0.48 1.5442e-47 4291 1 1 1 1 52 HIS H 6.328 . 8.24 0.68 4.9271e-03 4291 1 1 1 1 52 HIS HA 3.545 . 4.61 0.43 1.3259e-02 4291 1 1 1 1 52 HIS HB2 1.566 S 3.1 0.36 2.0341e-05 4291 1 1 1 1 52 HIS HB3 1.017 S 3.04 0.38 1.0169e-07 4291 1 1 1 1 52 HIS HD1 7.907 . 8.68 2.62 7.6796e-01 4291 1 1 1 1 52 HIS HD2 0.854 A 7 0.43 2.4188e-46 4291 1 1 1 1 52 HIS HE1 1.232 A 7.95 0.48 1.6528e-44 4291 1 1 1 1 70 HIS H 5.850 S 8.24 0.68 4.4024e-04 4291 1 1 1 1 70 HIS HA 2.760 S 4.61 0.43 1.6901e-05 4291 1 1 1 1 70 HIS HB2 0.402 S 3.1 0.36 6.6580e-14 4291 1 1 1 1 70 HIS HB3 1.109 S 3.04 0.38 3.7431e-07 4291 1 1 1 1 70 HIS HD1 7.578 . 8.68 2.62 6.7404e-01 4291 1 1 1 1 70 HIS HD2 0.251 A 7 0.43 1.6275e-55 4291 1 1 1 1 70 HIS HE1 0.745 A 7.95 0.48 6.2752e-51 4291 1 1 1 1 71 ASP H 7.578 . 8.31 0.58 2.0692e-01 4291 1 1 1 1 71 ASP HA 0.251 A 4.59 0.32 6.9728e-42 4291 1 1 1 1 71 ASP HB2 0.745 S 2.72 0.26 3.0506e-14 4291 1 1 1 1 71 ASP HB3 0.745 S 2.66 0.28 7.9589e-12 4291 1 1 1 1 83 HIS H 7.312 . 8.24 0.68 1.7235e-01 4291 1 1 1 1 83 HIS HA 2.818 S 4.61 0.43 3.0804e-05 4291 1 1 1 1 83 HIS HB2 1.869 S 3.1 0.36 6.2749e-04 4291 1 1 1 1 83 HIS HB3 1.471 S 3.04 0.38 3.6443e-05 4291 1 1 1 1 83 HIS HD1 9.650 . 8.68 2.62 7.1121e-01 4291 1 1 1 1 83 HIS HD2 1.005 A 7 0.43 3.5263e-44 4291 1 1 1 1 83 HIS HE1 1.438 A 7.95 0.48 6.3128e-42 4291 1 1 1 1 106 HIS H 5.975 S 8.24 0.68 8.6571e-04 4291 1 1 1 1 106 HIS HA 3.854 . 4.61 0.43 7.8724e-02 4291 1 1 1 1 106 HIS HB2 1.287 S 3.1 0.36 4.7508e-07 4291 1 1 1 1 106 HIS HB3 1.287 S 3.04 0.38 3.9660e-06 4291 1 1 1 1 106 HIS HD1 9.354 . 8.68 2.62 7.9698e-01 4291 1 1 1 1 106 HIS HD2 0.847 A 7 0.43 1.9142e-46 4291 1 1 1 1 106 HIS HE1 2.112 A 7.95 0.48 4.9229e-34 4291 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4291 _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 4291 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 4291 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 4291 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4291 _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_