data_AVS_bmrb_pdb_report_25477 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25477 _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 2 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 3 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 4 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 8 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 11 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 12 ASP Anomalous Indeterminable Consistent Anomalous Indeterminable Suspicious . . 25477 1 1 1 1 13 VAL Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 16 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 25477 1 1 1 1 17 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Anomalous "H > HB2" 0.9986 25477 1 1 1 1 17 HIS . . . . . . "HA > HB2" 0.9926 25477 1 1 1 1 17 HIS . . . . . . "HA > HB3" 0.9952 25477 1 1 1 1 18 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE2 > HB2" 0.9970 25477 1 1 1 1 18 LYS . . . . . . "HE2 > HB3" 0.9957 25477 1 1 1 1 20 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HA > HB2" 0.9926 25477 1 1 1 1 21 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HA > HG3" 0.9995 25477 1 1 1 1 31 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HB3" 0.9971 25477 1 1 1 1 31 HIS . . . . . . "HA > HB2" 0.9926 25477 1 1 1 1 31 HIS . . . . . . "HA > HB3" 0.9952 25477 1 1 1 1 35 PRO Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 25477 1 1 1 1 38 ILE Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 43 LYS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HA > HB3" 0.9998 25477 1 1 1 1 43 LYS . . . . . . "HA > HG2" 1.0000 25477 1 1 1 1 43 LYS . . . . . . "HA > HE2" 0.9935 25477 1 1 1 1 43 LYS . . . . . . "HA > HE3" 0.9935 25477 1 1 1 1 43 LYS . . . . . . "HE2 > HG2" 0.9988 25477 1 1 1 1 46 ALA Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 47 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HB2" 0.9986 25477 1 1 1 1 47 HIS . . . . . . "H > HB3" 0.9971 25477 1 1 1 1 47 HIS . . . . . . "HA > HB2" 0.9926 25477 1 1 1 1 47 HIS . . . . . . "HA > HB3" 0.9952 25477 1 1 1 1 51 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Indeterminable . . 25477 1 1 1 1 55 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HB2" 0.9986 25477 1 1 1 1 55 HIS . . . . . . "H > HB3" 0.9971 25477 1 1 1 1 55 HIS . . . . . . "HA > HB2" 0.9926 25477 1 1 1 1 55 HIS . . . . . . "HA > HB3" 0.9952 25477 1 1 1 1 61 GLY Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 65 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25477 1 1 1 1 69 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "H > HB3" 0.9971 25477 1 1 1 1 69 HIS . . . . . . "HA > HB3" 0.9952 25477 1 1 1 2 1 HEC UNSUPPORTED . . . . . . . 25477 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 2 ASP H 10.343 S 8.31 0.58 4.5631e-04 25477 1 1 1 1 2 ASP HA 7.247 A 4.59 0.32 1.0141e-16 25477 1 1 1 1 2 ASP HB2 4.032 S 2.72 0.26 4.5079e-07 25477 1 1 1 1 2 ASP HB3 4.489 S 2.66 0.28 6.4835e-11 25477 1 1 1 1 2 ASP N 124.367 . 120.65 3.86 3.3557e-01 25477 1 1 1 1 3 ASP H 9.546 . 8.31 0.58 3.3086e-02 25477 1 1 1 1 3 ASP HA 7.279 A 4.59 0.32 4.3475e-17 25477 1 1 1 1 3 ASP HB2 3.448 . 2.72 0.26 5.1103e-03 25477 1 1 1 1 3 ASP HB3 3.486 . 2.66 0.28 3.1777e-03 25477 1 1 1 1 3 ASP N 120.501 . 120.65 3.86 9.6921e-01 25477 1 1 1 1 4 ILE H 10.258 . 8.28 0.68 3.6279e-03 25477 1 1 1 1 4 ILE HA 5.099 . 4.18 0.56 1.0078e-01 25477 1 1 1 1 4 ILE HB 2.727 . 1.78 0.29 1.0926e-03 25477 1 1 1 1 4 ILE HG12 2.409 . 1.28 0.4 4.7651e-03 25477 1 1 1 1 4 ILE HG13 4.077 A 1.19 0.41 1.9023e-12 25477 1 1 1 1 4 ILE HG21 0.845 . 0.77 0.27 7.8118e-01 25477 1 1 1 1 4 ILE HG22 0.845 . 0.77 0.27 7.8118e-01 25477 1 1 1 1 4 ILE HG23 0.845 . 0.77 0.27 7.8118e-01 25477 1 1 1 1 4 ILE HD11 2.111 S 0.68 0.29 8.0363e-07 25477 1 1 1 1 4 ILE HD12 2.111 S 0.68 0.29 8.0363e-07 25477 1 1 1 1 4 ILE HD13 2.111 S 0.68 0.29 8.0363e-07 25477 1 1 1 1 4 ILE N 123.994 . 121.46 4.28 5.5381e-01 25477 1 1 1 1 8 ALA H 10.136 . 8.2 0.6 1.2524e-03 25477 1 1 1 1 8 ALA HA 4.782 . 4.26 0.44 2.3548e-01 25477 1 1 1 1 8 ALA HB1 4.325 A 1.35 0.26 2.5696e-30 25477 1 1 1 1 8 ALA HB2 4.325 A 1.35 0.26 2.5696e-30 25477 1 1 1 1 8 ALA HB3 4.325 A 1.35 0.26 2.5696e-30 25477 1 1 1 1 8 ALA N 124.683 . 123.23 3.54 6.8147e-01 25477 1 1 1 1 11 GLY H 9.484 . 8.33 0.65 7.5835e-02 25477 1 1 1 1 11 GLY HA2 5.349 S 3.97 0.37 1.9375e-04 25477 1 1 1 1 11 GLY HA3 6.962 A 3.9 0.37 1.2773e-16 25477 1 1 1 1 11 GLY N 113.592 . 109.67 3.87 3.1085e-01 25477 1 1 1 1 12 ASP H 10.354 S 8.31 0.58 4.2486e-04 25477 1 1 1 1 12 ASP HA 6.986 A 4.59 0.32 7.0198e-14 25477 1 1 1 1 12 ASP HB2 3.543 . 2.72 0.26 1.5488e-03 25477 1 1 1 1 12 ASP HB3 3.836 S 2.66 0.28 2.6691e-05 25477 1 1 1 1 12 ASP N 133.500 S 120.65 3.86 8.7154e-04 25477 1 1 1 1 13 VAL H 10.729 S 8.29 0.67 2.7232e-04 25477 1 1 1 1 13 VAL HA 6.764 A 4.19 0.58 9.0828e-06 25477 1 1 1 1 13 VAL HB 3.384 A 1.98 0.32 1.1466e-05 25477 1 1 1 1 13 VAL HG11 1.095 . 0.83 0.26 3.0809e-01 25477 1 1 1 1 13 VAL HG12 1.095 . 0.83 0.26 3.0809e-01 25477 1 1 1 1 13 VAL HG13 1.095 . 0.83 0.26 3.0809e-01 25477 1 1 1 1 13 VAL HG21 6.495 A 0.8 0.28 0.0000e+00 25477 1 1 1 1 13 VAL HG22 6.495 A 0.8 0.28 0.0000e+00 25477 1 1 1 1 13 VAL HG23 6.495 A 0.8 0.28 0.0000e+00 25477 1 1 1 1 13 VAL N 122.888 . 121.14 4.54 7.0022e-01 25477 1 1 1 1 16 PRO HA 7.385 A 4.4 0.33 1.4904e-19 25477 1 1 1 1 16 PRO HB2 3.260 S 2.08 0.35 7.4779e-04 25477 1 1 1 1 16 PRO HB3 4.343 A 2 0.36 7.5989e-11 25477 1 1 1 1 16 PRO HG2 2.136 . 1.93 0.31 5.0636e-01 25477 1 1 1 1 16 PRO HD2 4.518 . 3.65 0.35 1.3138e-02 25477 1 1 1 1 17 HIS H 11.607 S 8.24 0.68 7.3655e-07 25477 1 1 1 1 17 HIS HA 8.377 S 4.61 0.43 1.9445e-18 25477 1 1 1 1 17 HIS HB2 15.704 A 3.1 0.36 0.0000e+00 25477 1 1 1 1 17 HIS HB3 11.352 A 3.04 0.38 0.0000e+00 25477 1 1 1 1 17 HIS N 138.291 A 119.69 4 3.3153e-06 25477 1 1 1 1 18 LYS H 12.968 A 8.19 0.6 1.6747e-15 25477 1 1 1 1 18 LYS HA 7.447 A 4.27 0.44 5.1814e-13 25477 1 1 1 1 18 LYS HB2 4.154 A 1.78 0.25 2.1811e-21 25477 1 1 1 1 18 LYS HB3 4.587 A 1.74 0.27 5.3890e-26 25477 1 1 1 1 18 LYS HG2 3.064 S 1.37 0.26 7.2504e-11 25477 1 1 1 1 18 LYS HG3 3.153 A 1.35 0.28 1.2004e-10 25477 1 1 1 1 18 LYS HD2 3.156 S 1.61 0.22 2.1061e-12 25477 1 1 1 1 18 LYS HE2 4.069 S 2.92 0.19 1.4723e-09 25477 1 1 1 1 18 LYS N 126.220 . 121.05 3.77 1.7026e-01 25477 1 1 1 1 20 HIS H 12.109 S 8.24 0.68 1.2726e-08 25477 1 1 1 1 20 HIS HA 7.924 S 4.61 0.43 1.2883e-14 25477 1 1 1 1 20 HIS HB2 9.634 A 3.1 0.36 1.2840e-73 25477 1 1 1 1 20 HIS HB3 6.070 S 3.04 0.38 1.5401e-15 25477 1 1 1 1 20 HIS N 118.446 . 119.69 4 7.5580e-01 25477 1 1 1 1 21 GLN H 9.883 . 8.22 0.59 4.8227e-03 25477 1 1 1 1 21 GLN HA 3.756 . 4.27 0.44 2.4273e-01 25477 1 1 1 1 21 GLN HB2 2.127 . 2.05 0.25 7.5808e-01 25477 1 1 1 1 21 GLN HB3 3.464 S 2.02 0.28 2.5075e-07 25477 1 1 1 1 21 GLN HG2 0.671 S 2.32 0.27 1.0126e-09 25477 1 1 1 1 21 GLN HG3 4.373 A 2.29 0.29 6.8319e-13 25477 1 1 1 1 21 GLN N 121.637 . 119.89 3.6 6.2748e-01 25477 1 1 1 1 31 HIS H 11.948 S 8.24 0.68 4.9543e-08 25477 1 1 1 1 31 HIS HA 10.231 A 4.61 0.43 4.7539e-39 25477 1 1 1 1 31 HIS HB2 10.292 A 3.1 0.36 8.5966e-89 25477 1 1 1 1 31 HIS HB3 12.897 A 3.04 0.38 0.0000e+00 25477 1 1 1 1 31 HIS N 122.497 . 119.69 4 4.8284e-01 25477 1 1 1 1 35 PRO HA 6.237 A 4.4 0.33 2.5966e-08 25477 1 1 1 1 35 PRO HB2 -0.786 A 2.08 0.35 2.6435e-16 25477 1 1 1 1 35 PRO HB3 -0.268 S 2 0.36 2.9765e-10 25477 1 1 1 1 35 PRO HG2 1.374 . 1.93 0.31 7.2885e-02 25477 1 1 1 1 35 PRO HD2 3.735 . 3.65 0.35 8.0812e-01 25477 1 1 1 1 35 PRO HD3 4.167 . 3.61 0.39 1.5323e-01 25477 1 1 1 1 38 ILE H 9.561 . 8.28 0.68 5.9589e-02 25477 1 1 1 1 38 ILE HA 5.325 . 4.18 0.56 4.0890e-02 25477 1 1 1 1 38 ILE HB 1.604 . 1.78 0.29 5.4392e-01 25477 1 1 1 1 38 ILE HG12 4.296 A 1.28 0.4 4.6997e-14 25477 1 1 1 1 38 ILE HG21 1.445 . 0.77 0.27 1.2419e-02 25477 1 1 1 1 38 ILE HG22 1.445 . 0.77 0.27 1.2419e-02 25477 1 1 1 1 38 ILE HG23 1.445 . 0.77 0.27 1.2419e-02 25477 1 1 1 1 38 ILE HD11 1.621 . 0.68 0.29 1.1752e-03 25477 1 1 1 1 38 ILE HD12 1.621 . 0.68 0.29 1.1752e-03 25477 1 1 1 1 38 ILE HD13 1.621 . 0.68 0.29 1.1752e-03 25477 1 1 1 1 38 ILE N 128.016 . 121.46 4.28 1.2558e-01 25477 1 1 1 1 43 LYS H 7.221 . 8.19 0.6 1.0631e-01 25477 1 1 1 1 43 LYS HA -0.118 A 4.27 0.44 2.0064e-23 25477 1 1 1 1 43 LYS HB2 -0.438 S 1.78 0.25 7.1844e-19 25477 1 1 1 1 43 LYS HB3 0.798 S 1.74 0.27 4.8503e-04 25477 1 1 1 1 43 LYS HG2 3.831 A 1.37 0.26 2.9248e-21 25477 1 1 1 1 43 LYS HE2 3.007 . 2.92 0.19 6.4703e-01 25477 1 1 1 1 43 LYS HE3 4.068 S 2.91 0.2 7.0386e-09 25477 1 1 1 1 43 LYS N 121.161 . 121.05 3.77 9.7651e-01 25477 1 1 1 1 46 ALA H 7.585 . 8.2 0.6 3.0536e-01 25477 1 1 1 1 46 ALA HA 1.728 S 4.26 0.44 8.6875e-09 25477 1 1 1 1 46 ALA HB1 -3.380 A 1.35 0.26 5.9386e-74 25477 1 1 1 1 46 ALA HB2 -3.380 A 1.35 0.26 5.9386e-74 25477 1 1 1 1 46 ALA HB3 -3.380 A 1.35 0.26 5.9386e-74 25477 1 1 1 1 46 ALA N 120.454 . 123.23 3.54 4.3293e-01 25477 1 1 1 1 47 HIS H 11.691 S 8.24 0.68 3.8750e-07 25477 1 1 1 1 47 HIS HA 8.274 S 4.61 0.43 1.5828e-17 25477 1 1 1 1 47 HIS HB2 15.250 A 3.1 0.36 0.0000e+00 25477 1 1 1 1 47 HIS HB3 18.084 A 3.04 0.38 0.0000e+00 25477 1 1 1 1 47 HIS N 118.598 . 119.69 4 7.8485e-01 25477 1 1 1 1 51 CYS H 4.993 S 8.39 0.67 3.9750e-07 25477 1 1 1 1 51 CYS HA -1.919 A 4.66 0.55 5.6315e-33 25477 1 1 1 1 51 CYS HB2 0.134 S 2.96 0.44 1.3385e-10 25477 1 1 1 1 51 CYS HB3 0.535 S 2.89 0.46 3.0624e-07 25477 1 1 1 1 55 HIS H 10.083 . 8.24 0.68 6.7224e-03 25477 1 1 1 1 55 HIS HA 8.557 S 4.61 0.43 4.3483e-20 25477 1 1 1 1 55 HIS HB2 16.217 A 3.1 0.36 0.0000e+00 25477 1 1 1 1 55 HIS HB3 19.327 A 3.04 0.38 0.0000e+00 25477 1 1 1 1 55 HIS N 119.047 . 119.69 4 8.7229e-01 25477 1 1 1 1 61 GLY H 6.115 S 8.33 0.65 6.5515e-04 25477 1 1 1 1 61 GLY HA2 -2.601 A 3.97 0.37 1.4563e-70 25477 1 1 1 1 61 GLY N 102.395 . 109.67 3.87 6.0129e-02 25477 1 1 1 1 65 CYS H 6.648 . 8.39 0.67 9.3224e-03 25477 1 1 1 1 65 CYS HA -1.385 A 4.66 0.55 4.2265e-28 25477 1 1 1 1 65 CYS HB2 -0.855 A 2.96 0.44 4.3040e-18 25477 1 1 1 1 65 CYS HB3 1.097 S 2.89 0.46 9.7060e-05 25477 1 1 1 1 65 CYS N 116.426 . 120.17 4.64 4.1973e-01 25477 1 1 1 1 69 HIS H 11.614 S 8.24 0.68 6.9856e-07 25477 1 1 1 1 69 HIS HA 10.514 A 4.61 0.43 6.6918e-43 25477 1 1 1 1 69 HIS HB2 8.532 S 3.1 0.36 1.9164e-51 25477 1 1 1 1 69 HIS HB3 11.967 A 3.04 0.38 0.0000e+00 25477 1 1 1 1 69 HIS N 121.421 . 119.69 4 6.6520e-01 25477 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25477 _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 25477 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25477 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25477 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25477 _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_