data_AVS_bmrb_pdb_report_19985 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 19985 _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 11 ASN Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD21 > HA" 0.9966 19985 1 1 1 1 11 ASN . . . . . . "HD21 > HB2" 1.0000 19985 1 1 1 1 11 ASN . . . . . . "HD21 > HB3" 1.0000 19985 1 1 1 1 18 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19985 1 1 1 1 21 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19985 1 1 1 1 32 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19985 1 1 1 1 37 GLY Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19985 1 1 1 1 45 LYS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19985 1 1 1 1 49 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19985 1 1 1 1 56 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19985 1 1 1 1 59 MET Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19985 1 1 1 1 63 PRO Anomalous Consistent Suspicious Anomalous Consistent Indeterminable "HD2 > HG2" 0.9934 19985 1 1 1 1 63 PRO . . . . . . "HD2 > HG3" 0.9949 19985 1 1 1 1 70 HIS Anomalous Consistent Consistent Anomalous Consistent Consistent . . 19985 1 1 1 2 1 HEM UNSUPPORTED . . . . . . . 19985 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 11 ASN CA 52.329 . 53.54 1.88 5.1948e-01 19985 1 1 1 1 11 ASN CB 34.405 . 38.69 1.69 1.1229e-02 19985 1 1 1 1 11 ASN H 8.838 . 8.34 0.63 4.2925e-01 19985 1 1 1 1 11 ASN HA 4.128 . 4.67 0.36 1.3218e-01 19985 1 1 1 1 11 ASN HB2 1.825 . 2.81 0.31 1.4859e-03 19985 1 1 1 1 11 ASN HB3 1.978 . 2.75 0.33 1.9315e-02 19985 1 1 1 1 11 ASN HD21 0.783 A 7.35 0.48 1.3141e-42 19985 1 1 1 1 11 ASN HD22 5.334 S 7.14 0.49 2.2806e-04 19985 1 1 1 1 11 ASN N 113.527 . 118.93 4.03 1.8002e-01 19985 1 1 1 1 11 ASN ND2 107.951 . 112.75 2.23 3.1396e-02 19985 1 1 1 1 18 HIS CA 61.469 . 56.52 2.31 3.2159e-02 19985 1 1 1 1 18 HIS CB 26.551 . 30.24 2.07 7.4729e-02 19985 1 1 1 1 18 HIS H 6.309 . 8.24 0.68 4.5155e-03 19985 1 1 1 1 18 HIS HA 1.302 A 4.61 0.43 1.4370e-14 19985 1 1 1 1 18 HIS HB2 0.709 S 3.1 0.36 3.1016e-11 19985 1 1 1 1 18 HIS HB3 1.120 S 3.04 0.38 4.3576e-07 19985 1 1 1 1 18 HIS HD1 9.025 . 8.68 2.62 8.9524e-01 19985 1 1 1 1 18 HIS HD2 0.914 A 7 0.43 1.7772e-45 19985 1 1 1 1 18 HIS HE1 1.501 A 7.95 0.48 3.7495e-41 19985 1 1 1 1 18 HIS N 125.236 . 119.69 4 1.6559e-01 19985 1 1 1 1 18 HIS ND1 164.613 . 195.02 18.51 1.0044e-01 19985 1 1 1 1 21 HIS CA 56.379 . 56.52 2.31 9.5133e-01 19985 1 1 1 1 21 HIS CB 27.550 . 30.24 2.07 1.9377e-01 19985 1 1 1 1 21 HIS H 5.868 S 8.24 0.68 4.8622e-04 19985 1 1 1 1 21 HIS HA 2.907 S 4.61 0.43 7.4804e-05 19985 1 1 1 1 21 HIS HB2 0.486 S 3.1 0.36 3.8392e-13 19985 1 1 1 1 21 HIS HB3 2.161 . 3.04 0.38 2.0714e-02 19985 1 1 1 1 21 HIS HD1 6.669 . 8.68 2.62 4.4275e-01 19985 1 1 1 1 21 HIS HD2 0.983 A 7 0.43 1.7194e-44 19985 1 1 1 1 21 HIS HE1 1.164 A 7.95 0.48 2.2307e-45 19985 1 1 1 1 21 HIS N 113.875 . 119.69 4 1.4602e-01 19985 1 1 1 1 21 HIS ND1 162.422 . 195.02 18.51 7.8221e-02 19985 1 1 1 1 32 HIS CA 53.752 . 56.52 2.31 2.3081e-01 19985 1 1 1 1 32 HIS CB 29.705 . 30.24 2.07 7.9606e-01 19985 1 1 1 1 32 HIS H 6.920 . 8.24 0.68 5.2237e-02 19985 1 1 1 1 32 HIS HA 3.090 S 4.61 0.43 4.0795e-04 19985 1 1 1 1 32 HIS HB2 1.118 S 3.1 0.36 3.6801e-08 19985 1 1 1 1 32 HIS HB3 1.368 S 3.04 0.38 1.0825e-05 19985 1 1 1 1 32 HIS HD1 8.085 . 8.68 2.62 8.2035e-01 19985 1 1 1 1 32 HIS HD2 0.700 A 7 0.43 1.3243e-48 19985 1 1 1 1 32 HIS HE1 1.536 A 7.95 0.48 1.0014e-40 19985 1 1 1 1 32 HIS N 114.847 . 119.69 4 2.2599e-01 19985 1 1 1 1 32 HIS ND1 162.481 . 195.02 18.51 7.8762e-02 19985 1 1 1 1 37 GLY CA 42.233 . 45.35 1.34 2.0012e-02 19985 1 1 1 1 37 GLY H 6.274 . 8.33 0.65 1.5611e-03 19985 1 1 1 1 37 GLY HA2 -0.837 A 3.97 0.37 1.3602e-38 19985 1 1 1 1 37 GLY HA3 1.500 S 3.9 0.37 8.7861e-11 19985 1 1 1 1 37 GLY N 104.054 . 109.67 3.87 1.4673e-01 19985 1 1 1 1 45 LYS CA 59.450 . 56.95 2.2 2.5580e-01 19985 1 1 1 1 45 LYS CB 33.285 . 32.79 1.78 7.8094e-01 19985 1 1 1 1 45 LYS CG 22.519 . 24.89 1.13 3.5885e-02 19985 1 1 1 1 45 LYS CD 29.319 . 28.96 1.08 7.3958e-01 19985 1 1 1 1 45 LYS CE 41.748 . 41.89 0.82 8.6252e-01 19985 1 1 1 1 45 LYS H 8.998 . 8.19 0.6 1.7809e-01 19985 1 1 1 1 45 LYS HA 2.562 S 4.27 0.44 1.0368e-04 19985 1 1 1 1 45 LYS HB2 1.333 . 1.78 0.25 7.3776e-02 19985 1 1 1 1 45 LYS HB3 1.748 . 1.74 0.27 9.7636e-01 19985 1 1 1 1 45 LYS HG2 -1.654 A 1.37 0.26 2.8750e-31 19985 1 1 1 1 45 LYS HG3 -0.821 S 1.35 0.28 8.9343e-15 19985 1 1 1 1 45 LYS HD2 1.103 . 1.61 0.22 2.1192e-02 19985 1 1 1 1 45 LYS HD3 1.144 . 1.6 0.22 3.8198e-02 19985 1 1 1 1 45 LYS HE2 2.176 S 2.92 0.19 9.0109e-05 19985 1 1 1 1 45 LYS HE3 2.307 . 2.91 0.2 2.5698e-03 19985 1 1 1 1 45 LYS N 121.952 . 121.05 3.77 8.1091e-01 19985 1 1 1 1 49 HIS CA 54.830 . 56.52 2.31 4.6441e-01 19985 1 1 1 1 49 HIS CB 26.166 . 30.24 2.07 4.9055e-02 19985 1 1 1 1 49 HIS H 7.388 . 8.24 0.68 2.1023e-01 19985 1 1 1 1 49 HIS HA 2.788 S 4.61 0.43 2.2632e-05 19985 1 1 1 1 49 HIS HB2 1.336 S 3.1 0.36 9.5837e-07 19985 1 1 1 1 49 HIS HB3 1.465 S 3.04 0.38 3.4020e-05 19985 1 1 1 1 49 HIS HD1 9.387 . 8.68 2.62 7.8728e-01 19985 1 1 1 1 49 HIS HD2 0.693 A 7 0.43 1.0420e-48 19985 1 1 1 1 49 HIS HE1 1.156 A 7.95 0.48 1.7601e-45 19985 1 1 1 1 49 HIS N 116.114 . 119.69 4 3.7132e-01 19985 1 1 1 1 49 HIS ND1 164.578 . 195.02 18.51 1.0005e-01 19985 1 1 1 1 56 HIS CA 55.383 . 56.52 2.31 6.2257e-01 19985 1 1 1 1 56 HIS CB 27.674 . 30.24 2.07 2.1512e-01 19985 1 1 1 1 56 HIS H 5.942 S 8.24 0.68 7.2641e-04 19985 1 1 1 1 56 HIS HA 3.600 . 4.61 0.43 1.8832e-02 19985 1 1 1 1 56 HIS HB2 1.260 S 3.1 0.36 3.2027e-07 19985 1 1 1 1 56 HIS HD1 9.362 . 8.68 2.62 7.9463e-01 19985 1 1 1 1 56 HIS HD2 0.943 A 7 0.43 4.6275e-45 19985 1 1 1 1 56 HIS HE1 1.420 A 7.95 0.48 3.7826e-42 19985 1 1 1 1 56 HIS N 116.965 . 119.69 4 4.9571e-01 19985 1 1 1 1 56 HIS ND1 164.673 . 195.02 18.51 1.0111e-01 19985 1 1 1 1 59 MET CA 56.299 . 56.11 2.23 9.3246e-01 19985 1 1 1 1 59 MET CB 33.875 . 32.99 2.24 6.9278e-01 19985 1 1 1 1 59 MET CG 32.192 . 32.01 1.24 8.8331e-01 19985 1 1 1 1 59 MET CE 17.304 . 17.07 1.58 8.8226e-01 19985 1 1 1 1 59 MET H 8.741 . 8.26 0.6 4.2275e-01 19985 1 1 1 1 59 MET HA 4.417 . 4.41 0.48 9.8836e-01 19985 1 1 1 1 59 MET HB2 2.967 . 2.03 0.34 5.8534e-03 19985 1 1 1 1 59 MET HB3 3.350 A 1.99 0.34 6.3342e-05 19985 1 1 1 1 59 MET HG2 2.269 . 2.42 0.35 6.6616e-01 19985 1 1 1 1 59 MET HE1 2.494 . 1.89 0.46 1.8917e-01 19985 1 1 1 1 59 MET HE2 2.494 . 1.89 0.46 1.8917e-01 19985 1 1 1 1 59 MET HE3 2.494 . 1.89 0.46 1.8917e-01 19985 1 1 1 1 59 MET N 114.243 . 120.09 3.57 1.0146e-01 19985 1 1 1 1 63 PRO CA 62.708 . 63.33 1.52 6.8238e-01 19985 1 1 1 1 63 PRO CB 34.127 . 31.85 1.18 5.3649e-02 19985 1 1 1 1 63 PRO CG 28.915 . 27.17 1.09 1.0940e-01 19985 1 1 1 1 63 PRO CD 48.392 . 50.32 0.99 5.1478e-02 19985 1 1 1 1 63 PRO HA 3.872 . 4.4 0.33 1.0960e-01 19985 1 1 1 1 63 PRO HB2 1.854 . 2.08 0.35 5.1846e-01 19985 1 1 1 1 63 PRO HB3 1.891 . 2 0.36 7.6206e-01 19985 1 1 1 1 63 PRO HG2 0.959 . 1.93 0.31 1.7347e-03 19985 1 1 1 1 63 PRO HG3 1.784 . 1.9 0.33 7.2520e-01 19985 1 1 1 1 63 PRO HD2 -0.701 A 3.65 0.35 1.7645e-35 19985 1 1 1 1 63 PRO HD3 2.432 . 3.61 0.39 2.5235e-03 19985 1 1 1 1 70 HIS CA 54.710 . 56.52 2.31 4.3330e-01 19985 1 1 1 1 70 HIS CB 25.679 . 30.24 2.07 2.7568e-02 19985 1 1 1 1 70 HIS H 6.778 . 8.24 0.68 3.1555e-02 19985 1 1 1 1 70 HIS HA 2.525 S 4.61 0.43 1.2419e-06 19985 1 1 1 1 70 HIS HB2 0.887 S 3.1 0.36 7.8852e-10 19985 1 1 1 1 70 HIS HB3 1.114 S 3.04 0.38 4.0113e-07 19985 1 1 1 1 70 HIS HD1 8.773 . 8.68 2.62 9.7168e-01 19985 1 1 1 1 70 HIS HD2 0.604 A 7 0.43 4.8316e-50 19985 1 1 1 1 70 HIS HE1 0.742 A 7.95 0.48 5.7108e-51 19985 1 1 1 1 70 HIS N 117.427 . 119.69 4 5.7156e-01 19985 1 1 1 1 70 HIS ND1 165.910 . 195.02 18.51 1.1580e-01 19985 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 11 ASN MET 0.34 19985 1 1 1 1 11 ASN CYS 0.33 19985 1 1 1 1 11 ASN LYS 0.12 19985 1 1 1 1 11 ASN ASN 0.05 19985 1 1 1 1 11 ASN HIS 0.04 19985 1 1 1 1 11 ASN GLU 0.03 19985 1 1 1 1 11 ASN PRO 0.02 19985 1 1 1 1 11 ASN TRP 0.01 19985 1 1 1 1 18 HIS ILE 0.44 19985 1 1 1 1 18 HIS PRO 0.22 19985 1 1 1 1 18 HIS CYS 0.22 19985 1 1 1 1 18 HIS TRP 0.04 19985 1 1 1 1 18 HIS LYS 0.02 19985 1 1 1 1 18 HIS LEU 0.01 19985 1 1 1 1 18 HIS HIS 0.01 19985 1 1 1 1 18 HIS GLU 0.01 19985 1 1 1 1 21 HIS LEU 0.23 19985 1 1 1 1 21 HIS CYS 0.19 19985 1 1 1 1 21 HIS HIS 0.13 19985 1 1 1 1 21 HIS TRP 0.13 19985 1 1 1 1 21 HIS LYS 0.13 19985 1 1 1 1 21 HIS GLU 0.1 19985 1 1 1 1 21 HIS ILE 0.04 19985 1 1 1 1 21 HIS MET 0.01 19985 1 1 1 1 32 HIS HIS 0.25 19985 1 1 1 1 32 HIS CYS 0.18 19985 1 1 1 1 32 HIS TRP 0.16 19985 1 1 1 1 32 HIS LYS 0.14 19985 1 1 1 1 32 HIS GLU 0.12 19985 1 1 1 1 32 HIS MET 0.1 19985 1 1 1 1 32 HIS LEU 0.01 19985 1 1 1 1 37 GLY LEU 0.37 19985 1 1 1 1 37 GLY LYS 0.26 19985 1 1 1 1 37 GLY ASP 0.15 19985 1 1 1 1 37 GLY PHE 0.11 19985 1 1 1 1 37 GLY CYS 0.04 19985 1 1 1 1 37 GLY ILE 0.02 19985 1 1 1 1 37 GLY ASN 0.01 19985 1 1 1 1 45 LYS CYS 0.74 19985 1 1 1 1 45 LYS LYS 0.25 19985 1 1 1 1 49 HIS LEU 0.45 19985 1 1 1 1 49 HIS CYS 0.19 19985 1 1 1 1 49 HIS LYS 0.19 19985 1 1 1 1 49 HIS HIS 0.06 19985 1 1 1 1 49 HIS TRP 0.05 19985 1 1 1 1 49 HIS GLU 0.02 19985 1 1 1 1 49 HIS ILE 0.01 19985 1 1 1 1 56 HIS LEU 0.26 19985 1 1 1 1 56 HIS CYS 0.18 19985 1 1 1 1 56 HIS HIS 0.15 19985 1 1 1 1 56 HIS LYS 0.13 19985 1 1 1 1 56 HIS TRP 0.12 19985 1 1 1 1 56 HIS GLU 0.09 19985 1 1 1 1 56 HIS ILE 0.02 19985 1 1 1 1 56 HIS MET 0.02 19985 1 1 1 1 59 MET MET 0.49 19985 1 1 1 1 59 MET CYS 0.41 19985 1 1 1 1 59 MET ALA 0.09 19985 1 1 1 1 63 PRO CYS 0.87 19985 1 1 1 1 63 PRO PRO 0.07 19985 1 1 1 1 63 PRO GLY 0.05 19985 1 1 1 1 70 HIS LEU 0.45 19985 1 1 1 1 70 HIS LYS 0.27 19985 1 1 1 1 70 HIS CYS 0.17 19985 1 1 1 1 70 HIS HIS 0.03 19985 1 1 1 1 70 HIS TRP 0.03 19985 1 1 1 1 70 HIS GLU 0.01 19985 1 1 1 1 70 HIS ILE 0.01 19985 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 19985 _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 19985 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 19985 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 19985 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 19985 _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_