data_AVS_bmrb_pdb_report_18787 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 18787 _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 18787 1 1 1 1 10 ASN . . . . . . "HD21 > HB2" 1.0000 18787 1 1 1 1 10 ASN . . . . . . "HD21 > HB3" 1.0000 18787 1 1 1 1 17 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 18787 1 1 1 1 20 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Anomalous . . 18787 1 1 1 1 21 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE21 > HA" 0.9988 18787 1 1 1 1 31 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 18787 1 1 1 1 35 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HA > HB2" 1.0000 18787 1 1 1 1 35 PRO . . . . . . "HA > HB3" 0.9996 18787 1 1 1 1 35 PRO . . . . . . "HA > HG2" 1.0000 18787 1 1 1 1 35 PRO . . . . . . "HA > HG3" 1.0000 18787 1 1 1 1 43 LYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 18787 1 1 1 1 47 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 18787 1 1 1 1 55 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 18787 1 1 1 1 62 PRO Anomalous Indeterminable Suspicious Anomalous Indeterminable Indeterminable "HD2 > HG2" 0.9934 18787 1 1 1 1 62 PRO . . . . . . "HD2 > HG3" 0.9949 18787 1 1 1 1 69 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 18787 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 18787 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 8.848 . 8.34 0.63 4.2004e-01 18787 1 1 1 1 10 ASN HA 4.291 . 4.67 0.36 2.9244e-01 18787 1 1 1 1 10 ASN HB2 1.868 . 2.81 0.31 2.3759e-03 18787 1 1 1 1 10 ASN HB3 2.138 . 2.75 0.33 6.3661e-02 18787 1 1 1 1 10 ASN HD21 1.127 A 7.35 0.48 1.9428e-38 18787 1 1 1 1 10 ASN HD22 5.424 S 7.14 0.49 4.6171e-04 18787 1 1 1 1 10 ASN N 114.013 . 118.93 4.03 2.2243e-01 18787 1 1 1 1 10 ASN ND2 108.979 . 112.75 2.23 9.0831e-02 18787 1 1 1 1 17 HIS H 7.135 . 8.24 0.68 1.0416e-01 18787 1 1 1 1 17 HIS HA 1.649 A 4.61 0.43 5.7364e-12 18787 1 1 1 1 17 HIS HB2 0.789 S 3.1 0.36 1.3677e-10 18787 1 1 1 1 17 HIS HB3 1.424 S 3.04 0.38 2.1127e-05 18787 1 1 1 1 17 HIS HD1 8.713 . 8.68 2.62 9.8995e-01 18787 1 1 1 1 17 HIS HD2 0.514 A 7 0.43 2.0725e-51 18787 1 1 1 1 17 HIS HE1 1.173 A 7.95 0.48 2.9111e-45 18787 1 1 1 1 17 HIS N 132.791 . 119.69 4 1.0557e-03 18787 1 1 1 1 17 HIS ND1 166.378 . 195.02 18.51 1.2177e-01 18787 1 1 1 1 20 HIS H 6.618 . 8.24 0.68 1.7065e-02 18787 1 1 1 1 20 HIS HA 2.573 S 4.61 0.43 2.1668e-06 18787 1 1 1 1 20 HIS HB2 1.046 S 3.1 0.36 1.1596e-08 18787 1 1 1 1 20 HIS HB3 1.424 S 3.04 0.38 2.1127e-05 18787 1 1 1 1 20 HIS HD1 8.255 . 8.68 2.62 8.7114e-01 18787 1 1 1 1 20 HIS HD2 1.000 A 7 0.43 2.9959e-44 18787 1 1 1 1 20 HIS HE1 1.096 A 7.95 0.48 2.9511e-46 18787 1 1 1 1 20 HIS N 116.668 . 119.69 4 4.4995e-01 18787 1 1 1 1 20 HIS ND1 161.858 A 195.02 18.51 7.3202e-02 18787 1 1 1 1 21 GLN H 7.026 . 8.22 0.59 4.2998e-02 18787 1 1 1 1 21 GLN HA 4.026 . 4.27 0.44 5.7921e-01 18787 1 1 1 1 21 GLN HB2 1.691 . 2.05 0.25 1.5100e-01 18787 1 1 1 1 21 GLN HB3 1.480 . 2.02 0.28 5.3784e-02 18787 1 1 1 1 21 GLN HG2 0.544 S 2.32 0.27 4.7753e-11 18787 1 1 1 1 21 GLN HE21 2.041 A 7.24 0.45 7.1012e-31 18787 1 1 1 1 21 GLN HE22 5.082 S 7.02 0.44 1.0601e-05 18787 1 1 1 1 21 GLN N 117.664 . 119.89 3.6 5.3636e-01 18787 1 1 1 1 21 GLN NE2 106.875 . 111.87 1.72 3.6835e-03 18787 1 1 1 1 31 HIS H 7.187 . 8.24 0.68 1.2149e-01 18787 1 1 1 1 31 HIS HA 3.143 S 4.61 0.43 6.4576e-04 18787 1 1 1 1 31 HIS HB2 0.923 S 3.1 0.36 1.4736e-09 18787 1 1 1 1 31 HIS HB3 0.861 S 3.04 0.38 9.7968e-09 18787 1 1 1 1 31 HIS HD1 8.429 . 8.68 2.62 9.2368e-01 18787 1 1 1 1 31 HIS HD2 0.446 A 7 0.43 1.8648e-52 18787 1 1 1 1 31 HIS HE1 1.310 A 7.95 0.48 1.6041e-43 18787 1 1 1 1 31 HIS N 118.380 . 119.69 4 7.4329e-01 18787 1 1 1 1 31 HIS ND1 163.742 . 195.02 18.51 9.1068e-02 18787 1 1 1 1 35 PRO HA 0.774 A 4.4 0.33 4.3708e-28 18787 1 1 1 1 35 PRO HB2 1.651 . 2.08 0.35 2.2031e-01 18787 1 1 1 1 35 PRO HB3 1.669 . 2 0.36 3.5786e-01 18787 1 1 1 1 35 PRO HG2 1.169 . 1.93 0.31 1.4095e-02 18787 1 1 1 1 35 PRO HG3 2.054 . 1.9 0.33 6.4074e-01 18787 1 1 1 1 35 PRO HD2 3.115 . 3.65 0.35 1.2637e-01 18787 1 1 1 1 35 PRO HD3 3.215 . 3.61 0.39 3.1115e-01 18787 1 1 1 1 43 LYS H 8.990 . 8.19 0.6 1.8242e-01 18787 1 1 1 1 43 LYS HA 2.366 S 4.27 0.44 1.5097e-05 18787 1 1 1 1 43 LYS HB2 1.376 . 1.78 0.25 1.0609e-01 18787 1 1 1 1 43 LYS HB3 1.224 . 1.74 0.27 5.5990e-02 18787 1 1 1 1 43 LYS HG2 -1.292 A 1.37 0.26 1.3334e-24 18787 1 1 1 1 43 LYS HG3 1.538 . 1.35 0.28 5.0195e-01 18787 1 1 1 1 43 LYS HD2 1.281 . 1.61 0.22 1.3480e-01 18787 1 1 1 1 43 LYS HD3 -0.517 S 1.6 0.22 6.4108e-22 18787 1 1 1 1 43 LYS HE2 2.227 S 2.92 0.19 2.6494e-04 18787 1 1 1 1 43 LYS HE3 2.309 . 2.91 0.2 2.6558e-03 18787 1 1 1 1 43 LYS N 122.849 . 121.05 3.77 6.3323e-01 18787 1 1 1 1 47 HIS H 7.104 . 8.24 0.68 9.4803e-02 18787 1 1 1 1 47 HIS HA 2.787 S 4.61 0.43 2.2398e-05 18787 1 1 1 1 47 HIS HB2 1.453 S 3.1 0.36 4.7622e-06 18787 1 1 1 1 47 HIS HB3 1.571 S 3.04 0.38 1.1073e-04 18787 1 1 1 1 47 HIS HD1 9.473 . 8.68 2.62 7.6214e-01 18787 1 1 1 1 47 HIS HD2 0.723 A 7 0.43 2.9059e-48 18787 1 1 1 1 47 HIS N 113.351 . 119.69 4 1.1302e-01 18787 1 1 1 1 47 HIS ND1 164.618 . 195.02 18.51 1.0049e-01 18787 1 1 1 1 55 HIS H 5.393 S 8.24 0.68 2.8296e-05 18787 1 1 1 1 55 HIS HA 3.725 . 4.61 0.43 3.9577e-02 18787 1 1 1 1 55 HIS HB2 1.620 S 3.1 0.36 3.9376e-05 18787 1 1 1 1 55 HIS HB3 1.388 S 3.04 0.38 1.3778e-05 18787 1 1 1 1 55 HIS HD1 9.478 . 8.68 2.62 7.6069e-01 18787 1 1 1 1 55 HIS HD2 0.980 A 7 0.43 1.5587e-44 18787 1 1 1 1 55 HIS HE1 1.506 A 7.95 0.48 4.3158e-41 18787 1 1 1 1 55 HIS N 117.698 . 119.69 4 6.1848e-01 18787 1 1 1 1 55 HIS ND1 164.667 . 195.02 18.51 1.0104e-01 18787 1 1 1 1 62 PRO HA 3.968 . 4.4 0.33 1.9050e-01 18787 1 1 1 1 62 PRO HB2 1.966 . 2.08 0.35 7.4464e-01 18787 1 1 1 1 62 PRO HG2 0.917 . 1.93 0.31 1.0841e-03 18787 1 1 1 1 62 PRO HG3 1.803 . 1.9 0.33 7.6880e-01 18787 1 1 1 1 62 PRO HD2 -0.905 A 3.65 0.35 1.0149e-38 18787 1 1 1 1 62 PRO HD3 2.420 . 3.61 0.39 2.2787e-03 18787 1 1 1 1 69 HIS H 6.882 . 8.24 0.68 4.5819e-02 18787 1 1 1 1 69 HIS HA 2.758 S 4.61 0.43 1.6550e-05 18787 1 1 1 1 69 HIS HB2 1.252 S 3.1 0.36 2.8466e-07 18787 1 1 1 1 69 HIS HB3 1.034 S 3.04 0.38 1.2993e-07 18787 1 1 1 1 69 HIS HD1 9.066 . 8.68 2.62 8.8287e-01 18787 1 1 1 1 69 HIS HD2 0.770 A 7 0.43 1.4350e-47 18787 1 1 1 1 69 HIS HE1 0.942 A 7.95 0.48 2.8085e-48 18787 1 1 1 1 69 HIS N 117.976 . 119.69 4 6.6829e-01 18787 1 1 1 1 69 HIS ND1 166.650 . 195.02 18.51 1.2535e-01 18787 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 18787 _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 18787 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 18787 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 18787 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 18787 _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_