data_AVS_bmrb_pdb_report_25874 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 25874 _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 10 ASN Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HD21 > HA" 0.9966 25874 1 1 1 1 10 ASN . . . . . . "HD21 > HB2" 1.0000 25874 1 1 1 1 10 ASN . . . . . . "HD21 > HB3" 1.0000 25874 1 1 1 1 15 PHE Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HD1 > HA" 0.9976 25874 1 1 1 1 15 PHE . . . . . . "HE1 > HA" 0.9973 25874 1 1 1 1 15 PHE . . . . . . "HE1 > HB2" 0.9989 25874 1 1 1 1 15 PHE . . . . . . "HE1 > HB3" 0.9984 25874 1 1 1 1 17 HIS Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HA > HB3" 0.9952 25874 1 1 1 1 20 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25874 1 1 1 1 21 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Suspicious "HE21 > HA" 0.9988 25874 1 1 1 1 21 GLN . . . . . . "HE21 > HB2" 1.0000 25874 1 1 1 1 21 GLN . . . . . . "HE21 > HB3" 1.0000 25874 1 1 1 1 21 GLN . . . . . . "HE21 > HG3" 0.9994 25874 1 1 1 1 31 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25874 1 1 1 1 35 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 1.0000 25874 1 1 1 1 35 PRO . . . . . . "HA > HB3" 0.9996 25874 1 1 1 1 35 PRO . . . . . . "HA > HG2" 1.0000 25874 1 1 1 1 35 PRO . . . . . . "HA > HG3" 1.0000 25874 1 1 1 1 47 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25874 1 1 1 1 55 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25874 1 1 1 1 62 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 25874 1 1 1 1 62 PRO . . . . . . "HD2 > HG3" 0.9949 25874 1 1 1 1 69 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 25874 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 25874 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 10 ASN H 8.773 . 8.34 0.63 4.9189e-01 25874 1 1 1 1 10 ASN HA 4.253 . 4.67 0.36 2.4673e-01 25874 1 1 1 1 10 ASN HB2 1.776 S 2.81 0.31 8.5151e-04 25874 1 1 1 1 10 ASN HB3 2.066 . 2.75 0.33 3.8198e-02 25874 1 1 1 1 10 ASN HD21 1.317 A 7.35 0.48 3.1364e-36 25874 1 1 1 1 10 ASN HD22 5.352 S 7.14 0.49 2.6328e-04 25874 1 1 1 1 10 ASN N 113.783 . 118.93 4.03 2.0154e-01 25874 1 1 1 1 10 ASN ND2 108.944 . 112.75 2.23 8.7873e-02 25874 1 1 1 1 15 PHE H 9.449 . 8.36 0.72 1.3041e-01 25874 1 1 1 1 15 PHE HA 5.681 . 4.63 0.57 6.5204e-02 25874 1 1 1 1 15 PHE HB2 3.292 . 3 0.37 4.3000e-01 25874 1 1 1 1 15 PHE HB3 3.657 . 2.93 0.4 6.9141e-02 25874 1 1 1 1 15 PHE HD1 5.609 S 7.06 0.31 2.8597e-06 25874 1 1 1 1 15 PHE HD2 6.407 . 7.06 0.31 3.5165e-02 25874 1 1 1 1 15 PHE HE1 0.722 A 7.08 0.31 0.0000e+00 25874 1 1 1 1 15 PHE HE2 6.290 . 7.08 0.32 1.3559e-02 25874 1 1 1 1 15 PHE HZ 5.975 . 7 0.42 1.4668e-02 25874 1 1 1 1 15 PHE N 127.819 . 120.45 4.18 7.7914e-02 25874 1 1 1 1 17 HIS H 6.540 . 8.24 0.68 1.2419e-02 25874 1 1 1 1 17 HIS HA 0.817 A 4.61 0.43 1.1351e-18 25874 1 1 1 1 17 HIS HB2 0.489 S 3.1 0.36 4.0831e-13 25874 1 1 1 1 17 HIS HB3 1.098 S 3.04 0.38 3.2126e-07 25874 1 1 1 1 17 HIS HD1 8.603 . 8.68 2.62 9.7655e-01 25874 1 1 1 1 17 HIS HD2 -0.380 A 7 0.43 5.0431e-66 25874 1 1 1 1 17 HIS HE1 1.162 A 7.95 0.48 2.1025e-45 25874 1 1 1 1 17 HIS N 132.614 . 119.69 4 1.2336e-03 25874 1 1 1 1 17 HIS ND1 166.387 . 195.02 18.51 1.2189e-01 25874 1 1 1 1 20 HIS H 6.376 . 8.24 0.68 6.1220e-03 25874 1 1 1 1 20 HIS HA 2.492 S 4.61 0.43 8.4110e-07 25874 1 1 1 1 20 HIS HB2 1.062 S 3.1 0.36 1.5040e-08 25874 1 1 1 1 20 HIS HB3 1.481 S 3.04 0.38 4.0848e-05 25874 1 1 1 1 20 HIS HD1 7.892 . 8.68 2.62 7.6359e-01 25874 1 1 1 1 20 HIS HD2 1.110 A 7 0.43 1.0483e-42 25874 1 1 1 1 20 HIS HE1 1.194 A 7.95 0.48 5.4105e-45 25874 1 1 1 1 20 HIS N 116.674 . 119.69 4 4.5085e-01 25874 1 1 1 1 20 HIS ND1 163.454 . 195.02 18.51 8.8129e-02 25874 1 1 1 1 21 GLN H 6.796 . 8.22 0.59 1.5798e-02 25874 1 1 1 1 21 GLN HA 4.064 . 4.27 0.44 6.3965e-01 25874 1 1 1 1 21 GLN HB2 1.463 . 2.05 0.25 1.8875e-02 25874 1 1 1 1 21 GLN HB3 1.554 . 2.02 0.28 9.6055e-02 25874 1 1 1 1 21 GLN HG2 0.359 S 2.32 0.27 3.7870e-13 25874 1 1 1 1 21 GLN HG3 1.429 . 2.29 0.29 2.9880e-03 25874 1 1 1 1 21 GLN HE21 1.089 A 7.24 0.45 1.5576e-42 25874 1 1 1 1 21 GLN HE22 4.496 S 7.02 0.44 9.6731e-09 25874 1 1 1 1 21 GLN N 117.448 . 119.89 3.6 4.9756e-01 25874 1 1 1 1 21 GLN NE2 105.362 S 111.87 1.72 1.5450e-04 25874 1 1 1 1 31 HIS H 7.120 . 8.24 0.68 9.9546e-02 25874 1 1 1 1 31 HIS HA 3.065 S 4.61 0.43 3.2686e-04 25874 1 1 1 1 31 HIS HB2 0.867 S 3.1 0.36 5.5475e-10 25874 1 1 1 1 31 HIS HB3 0.850 S 3.04 0.38 8.2554e-09 25874 1 1 1 1 31 HIS HD1 8.501 . 8.68 2.62 9.4553e-01 25874 1 1 1 1 31 HIS HD2 0.540 A 7 0.43 5.1704e-51 25874 1 1 1 1 31 HIS HE1 1.399 A 7.95 0.48 2.0773e-42 25874 1 1 1 1 31 HIS N 118.519 . 119.69 4 7.6971e-01 25874 1 1 1 1 31 HIS ND1 163.510 . 195.02 18.51 8.8695e-02 25874 1 1 1 1 35 PRO HA 0.636 A 4.4 0.33 3.8999e-30 25874 1 1 1 1 35 PRO HB2 1.619 . 2.08 0.35 1.8779e-01 25874 1 1 1 1 35 PRO HB3 1.691 . 2 0.36 3.9071e-01 25874 1 1 1 1 35 PRO HG2 1.088 . 1.93 0.31 6.6050e-03 25874 1 1 1 1 35 PRO HG3 2.033 . 1.9 0.33 6.8693e-01 25874 1 1 1 1 35 PRO HD2 3.075 . 3.65 0.35 1.0041e-01 25874 1 1 1 1 35 PRO HD3 3.190 . 3.61 0.39 2.8151e-01 25874 1 1 1 1 47 HIS H 6.721 . 8.24 0.68 2.5495e-02 25874 1 1 1 1 47 HIS HA 2.717 S 4.61 0.43 1.0710e-05 25874 1 1 1 1 47 HIS HB2 1.345 S 3.1 0.36 1.0881e-06 25874 1 1 1 1 47 HIS HB3 1.524 S 3.04 0.38 6.6220e-05 25874 1 1 1 1 47 HIS HD1 9.609 . 8.68 2.62 7.2290e-01 25874 1 1 1 1 47 HIS HD2 0.614 A 7 0.43 6.8372e-50 25874 1 1 1 1 47 HIS HE1 1.075 A 7.95 0.48 1.5738e-46 25874 1 1 1 1 47 HIS N 113.174 . 119.69 4 1.0331e-01 25874 1 1 1 1 47 HIS ND1 164.909 . 195.02 18.51 1.0379e-01 25874 1 1 1 1 55 HIS H 5.404 S 8.24 0.68 3.0381e-05 25874 1 1 1 1 55 HIS HA 3.710 . 4.61 0.43 3.6347e-02 25874 1 1 1 1 55 HIS HB2 1.398 S 3.1 0.36 2.2699e-06 25874 1 1 1 1 55 HIS HB3 1.621 S 3.04 0.38 1.8830e-04 25874 1 1 1 1 55 HIS HD1 9.609 . 8.68 2.62 7.2290e-01 25874 1 1 1 1 55 HIS HD2 1.063 A 7 0.43 2.3134e-43 25874 1 1 1 1 55 HIS HE1 1.565 A 7.95 0.48 2.2511e-40 25874 1 1 1 1 55 HIS N 117.794 . 119.69 4 6.3550e-01 25874 1 1 1 1 55 HIS ND1 164.930 . 195.02 18.51 1.0403e-01 25874 1 1 1 1 62 PRO HA 3.927 . 4.4 0.33 1.5176e-01 25874 1 1 1 1 62 PRO HB2 1.955 . 2.08 0.35 7.2098e-01 25874 1 1 1 1 62 PRO HB3 1.988 . 2 0.36 9.7341e-01 25874 1 1 1 1 62 PRO HG2 1.014 . 1.93 0.31 3.1283e-03 25874 1 1 1 1 62 PRO HG3 1.908 . 1.9 0.33 9.8066e-01 25874 1 1 1 1 62 PRO HD2 -0.744 A 3.65 0.35 3.7656e-36 25874 1 1 1 1 62 PRO HD3 2.417 . 3.61 0.39 2.2210e-03 25874 1 1 1 1 69 HIS H 6.901 . 8.24 0.68 4.8940e-02 25874 1 1 1 1 69 HIS HA 2.740 S 4.61 0.43 1.3686e-05 25874 1 1 1 1 69 HIS HB2 0.966 S 3.1 0.36 3.0706e-09 25874 1 1 1 1 69 HIS HB3 1.224 S 3.04 0.38 1.7622e-06 25874 1 1 1 1 69 HIS HD1 8.916 . 8.68 2.62 9.2823e-01 25874 1 1 1 1 69 HIS HD2 0.726 A 7 0.43 3.2189e-48 25874 1 1 1 1 69 HIS HE1 0.871 A 7.95 0.48 3.1731e-49 25874 1 1 1 1 69 HIS N 117.752 . 119.69 4 6.2803e-01 25874 1 1 1 1 69 HIS ND1 166.513 . 195.02 18.51 1.2354e-01 25874 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 25874 _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 25874 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 25874 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 25874 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 25874 _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_