data_AVS_bmrb_pdb_report_15404 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15404 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 15404 1 1 1 1 12 TYR Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 30 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 36 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 38 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 40 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 41 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 50 GLU Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 54 ASP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 64 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 67 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 68 SER Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15404 1 1 1 1 77 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 15404 1 1 1 1 78 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 15404 1 1 1 1 12 TYR C 181.238 M 175.39 1.89 1.9736e-03 15404 1 1 1 1 12 TYR CA 60.391 . 58.02 2.64 3.6913e-01 15404 1 1 1 1 12 TYR CB 37.058 . 39.16 2.23 3.4589e-01 15404 1 1 1 1 12 TYR CD1 126.746 S 132.54 1.35 1.7719e-05 15404 1 1 1 1 12 TYR CE1 112.366 . 117.81 2.09 9.1932e-03 15404 1 1 1 1 12 TYR H 8.066 . 8.37 0.75 6.8523e-01 15404 1 1 1 1 12 TYR HA 3.992 . 4.63 0.56 2.5458e-01 15404 1 1 1 1 12 TYR HB2 2.746 . 2.91 0.37 6.5759e-01 15404 1 1 1 1 12 TYR HB3 3.524 . 2.91 0.37 9.7023e-02 15404 1 1 1 1 12 TYR HD1 6.703 . 6.87 0.65 7.9724e-01 15404 1 1 1 1 12 TYR HE1 6.693 . 6.64 0.58 9.2719e-01 15404 1 1 1 1 12 TYR N 121.665 . 120.79 4.69 8.5200e-01 15404 1 1 1 1 30 TRP C 177.315 . 176.1 1.89 5.2032e-01 15404 1 1 1 1 30 TRP CA 61.298 . 57.71 2.65 1.7575e-01 15404 1 1 1 1 30 TRP CB 30.983 . 30.16 2.19 7.0707e-01 15404 1 1 1 1 30 TRP CD1 120.643 . 126.16 1.76 1.7205e-03 15404 1 1 1 1 30 TRP CE3 108.191 M 120.38 1.5 4.4369e-16 15404 1 1 1 1 30 TRP CZ2 112.980 . 114.19 1.09 2.6696e-01 15404 1 1 1 1 30 TRP CZ3 114.172 M 121.57 1.76 2.6292e-05 15404 1 1 1 1 30 TRP CH2 116.322 M 123.75 1.34 2.9685e-08 15404 1 1 1 1 30 TRP H 8.530 . 8.35 0.84 8.3032e-01 15404 1 1 1 1 30 TRP HA 4.235 . 4.74 0.55 3.5852e-01 15404 1 1 1 1 30 TRP HB2 3.136 . 3.22 0.36 8.1550e-01 15404 1 1 1 1 30 TRP HB3 2.996 . 3.18 0.36 6.0927e-01 15404 1 1 1 1 30 TRP HD1 7.238 . 7.16 0.34 8.1855e-01 15404 1 1 1 1 30 TRP HE1 10.122 . 10.13 0.53 9.8796e-01 15404 1 1 1 1 30 TRP HE3 7.596 . 7.17 1.03 6.7917e-01 15404 1 1 1 1 30 TRP HZ2 7.313 . 7.14 0.89 8.4588e-01 15404 1 1 1 1 30 TRP HZ3 6.662 . 6.68 1.02 9.8592e-01 15404 1 1 1 1 30 TRP HH2 6.755 . 6.82 0.94 9.4487e-01 15404 1 1 1 1 30 TRP N 124.397 . 121.87 4.58 5.8112e-01 15404 1 1 1 1 30 TRP NE1 127.530 . 129.48 2.56 4.4623e-01 15404 1 1 1 1 36 SER C 182.105 M 174.53 1.73 1.1944e-05 15404 1 1 1 1 36 SER CA 59.325 . 58.57 2.12 7.2174e-01 15404 1 1 1 1 36 SER CB 65.046 . 63.8 1.57 4.2741e-01 15404 1 1 1 1 36 SER H 7.828 . 8.29 0.62 4.5617e-01 15404 1 1 1 1 36 SER HA 4.491 . 4.51 0.43 9.6476e-01 15404 1 1 1 1 36 SER HB2 3.914 . 3.88 0.29 9.0667e-01 15404 1 1 1 1 36 SER HB3 4.195 . 3.87 0.31 2.9446e-01 15404 1 1 1 1 36 SER N 115.350 . 116.3 3.95 8.0994e-01 15404 1 1 1 1 38 SER C 182.864 M 174.53 1.73 1.4548e-06 15404 1 1 1 1 38 SER CA 57.564 . 58.57 2.12 6.3512e-01 15404 1 1 1 1 38 SER CB 62.509 . 63.8 1.57 4.1091e-01 15404 1 1 1 1 38 SER H 8.264 . 8.29 0.62 9.6655e-01 15404 1 1 1 1 38 SER HA 4.374 . 4.51 0.43 7.5179e-01 15404 1 1 1 1 38 SER HB2 3.859 . 3.88 0.29 9.4227e-01 15404 1 1 1 1 38 SER HB3 4.029 . 3.87 0.31 6.0802e-01 15404 1 1 1 1 38 SER N 114.007 . 116.3 3.95 5.6157e-01 15404 1 1 1 1 40 SER C 182.914 M 174.53 1.73 1.2582e-06 15404 1 1 1 1 40 SER CA 56.929 . 58.57 2.12 4.3890e-01 15404 1 1 1 1 40 SER CB 63.354 . 63.8 1.57 7.7635e-01 15404 1 1 1 1 40 SER H 8.666 . 8.29 0.62 5.4421e-01 15404 1 1 1 1 40 SER HA 4.620 . 4.51 0.43 7.9809e-01 15404 1 1 1 1 40 SER HB2 3.585 . 3.88 0.29 3.0904e-01 15404 1 1 1 1 40 SER HB3 3.807 . 3.87 0.31 8.3896e-01 15404 1 1 1 1 40 SER N 114.873 . 116.3 3.95 7.1790e-01 15404 1 1 1 1 41 SER C 182.489 M 174.53 1.73 4.2132e-06 15404 1 1 1 1 41 SER CA 56.646 . 58.57 2.12 3.6412e-01 15404 1 1 1 1 41 SER CB 65.404 . 63.8 1.57 3.0694e-01 15404 1 1 1 1 41 SER H 7.517 . 8.29 0.62 2.1248e-01 15404 1 1 1 1 41 SER HA 4.518 . 4.51 0.43 9.8516e-01 15404 1 1 1 1 41 SER HB2 4.079 . 3.88 0.29 4.9258e-01 15404 1 1 1 1 41 SER HB3 4.382 . 3.87 0.31 9.8613e-02 15404 1 1 1 1 41 SER N 115.397 . 116.3 3.95 8.1917e-01 15404 1 1 1 1 50 GLU C 181.711 M 176.93 2.11 2.3459e-02 15404 1 1 1 1 50 GLU CA 54.571 . 57.42 2.19 1.9329e-01 15404 1 1 1 1 50 GLU CB 29.235 . 30.07 1.84 6.4997e-01 15404 1 1 1 1 50 GLU CG 37.011 . 36.01 1.51 5.0739e-01 15404 1 1 1 1 50 GLU H 7.035 . 8.34 0.61 3.2408e-02 15404 1 1 1 1 50 GLU HA 4.406 . 4.26 0.43 7.3421e-01 15404 1 1 1 1 50 GLU HG2 2.673 . 2.31 0.21 8.3886e-02 15404 1 1 1 1 50 GLU HG3 2.862 . 2.31 0.21 8.5744e-03 15404 1 1 1 1 50 GLU N 114.635 . 120.68 3.68 1.0045e-01 15404 1 1 1 1 54 ASP C 182.057 M 176.41 1.77 1.4208e-03 15404 1 1 1 1 54 ASP CA 52.271 . 54.52 2.1 2.8419e-01 15404 1 1 1 1 54 ASP CB 42.007 . 40.7 1.67 4.3384e-01 15404 1 1 1 1 54 ASP H 8.089 . 8.33 0.57 6.7244e-01 15404 1 1 1 1 54 ASP HA 4.612 . 4.61 0.31 9.9485e-01 15404 1 1 1 1 54 ASP HB2 1.992 . 2.74 0.29 9.8998e-03 15404 1 1 1 1 54 ASP HB3 3.202 . 2.7 0.29 8.3446e-02 15404 1 1 1 1 54 ASP N 120.648 . 120.73 4.2 9.8442e-01 15404 1 1 1 1 64 THR C 181.940 M 174.6 1.8 4.5468e-05 15404 1 1 1 1 64 THR CA 61.956 . 62.15 2.72 9.4314e-01 15404 1 1 1 1 64 THR CB 71.420 . 69.64 1.7 2.9507e-01 15404 1 1 1 1 64 THR CG2 20.892 . 21.44 1.39 6.9340e-01 15404 1 1 1 1 64 THR H 8.029 . 8.27 0.62 6.9749e-01 15404 1 1 1 1 64 THR HA 4.617 . 4.48 0.5 7.8408e-01 15404 1 1 1 1 64 THR HB 4.186 . 4.17 0.37 9.6551e-01 15404 1 1 1 1 64 THR HG1 6.070 . 4.4 1.92 3.8441e-01 15404 1 1 1 1 64 THR HG2 1.529 . 1.16 0.28 1.8755e-01 15404 1 1 1 1 64 THR N 106.112 . 115.7 5.05 5.7615e-02 15404 1 1 1 1 67 SER C 182.487 M 174.53 1.73 4.2366e-06 15404 1 1 1 1 67 SER CA 57.158 . 58.57 2.12 5.0539e-01 15404 1 1 1 1 67 SER CB 64.150 . 63.8 1.57 8.2359e-01 15404 1 1 1 1 67 SER H 7.700 . 8.29 0.62 3.4129e-01 15404 1 1 1 1 67 SER HA 4.602 . 4.51 0.43 8.3058e-01 15404 1 1 1 1 67 SER HB2 3.585 . 3.88 0.29 3.0904e-01 15404 1 1 1 1 67 SER HB3 3.807 . 3.87 0.31 8.3896e-01 15404 1 1 1 1 67 SER N 112.246 . 116.3 3.95 3.0474e-01 15404 1 1 1 1 68 SER C 182.879 M 174.53 1.73 1.3929e-06 15404 1 1 1 1 68 SER CA 57.428 . 58.57 2.12 5.9011e-01 15404 1 1 1 1 68 SER CB 63.955 . 63.8 1.57 9.2136e-01 15404 1 1 1 1 68 SER H 8.562 . 8.29 0.62 6.6087e-01 15404 1 1 1 1 68 SER HA 4.388 . 4.51 0.43 7.7662e-01 15404 1 1 1 1 68 SER HB2 3.621 . 3.88 0.29 3.7180e-01 15404 1 1 1 1 68 SER HB3 4.030 . 3.87 0.31 6.0576e-01 15404 1 1 1 1 68 SER N 117.388 . 116.3 3.95 7.8298e-01 15404 1 1 1 1 77 LEU C 181.827 . 176.97 2.09 2.0130e-02 15404 1 1 1 1 77 LEU CA 53.418 . 55.65 2.21 3.1252e-01 15404 1 1 1 1 77 LEU CB 45.518 . 42.37 1.86 9.0556e-02 15404 1 1 1 1 77 LEU CG 26.700 . 26.77 1.25 9.5534e-01 15404 1 1 1 1 77 LEU CD1 26.842 . 24.73 1.71 2.1680e-01 15404 1 1 1 1 77 LEU CD2 22.272 . 24.1 1.78 3.0444e-01 15404 1 1 1 1 77 LEU H 7.297 . 8.22 0.65 1.5561e-01 15404 1 1 1 1 77 LEU HA 4.402 . 4.32 0.47 8.6150e-01 15404 1 1 1 1 77 LEU HB2 1.487 . 1.63 0.34 6.7406e-01 15404 1 1 1 1 77 LEU HB3 1.397 . 1.57 0.36 6.3083e-01 15404 1 1 1 1 77 LEU HG 1.331 . 1.54 0.33 5.2652e-01 15404 1 1 1 1 77 LEU HD1 0.172 . 0.77 0.27 2.6773e-02 15404 1 1 1 1 77 LEU HD2 0.844 . 0.76 0.28 7.6418e-01 15404 1 1 1 1 77 LEU N 109.173 M 121.98 4.07 1.6513e-03 15404 1 1 1 1 78 TRP CA 57.066 . 57.71 2.65 8.0799e-01 15404 1 1 1 1 78 TRP CB 28.044 . 30.16 2.19 3.3394e-01 15404 1 1 1 1 78 TRP CD1 119.273 M 126.16 1.76 9.1131e-05 15404 1 1 1 1 78 TRP CE3 107.679 M 120.38 1.5 2.5107e-17 15404 1 1 1 1 78 TRP CZ2 115.014 . 114.19 1.09 4.4967e-01 15404 1 1 1 1 78 TRP CZ3 115.059 M 121.57 1.76 2.1608e-04 15404 1 1 1 1 78 TRP CH2 118.150 M 123.75 1.34 2.9266e-05 15404 1 1 1 1 78 TRP H 7.453 . 8.35 0.84 2.8558e-01 15404 1 1 1 1 78 TRP HA 4.246 . 4.74 0.55 3.6909e-01 15404 1 1 1 1 78 TRP HB2 3.201 . 3.22 0.36 9.5791e-01 15404 1 1 1 1 78 TRP HB3 3.405 . 3.18 0.36 5.3197e-01 15404 1 1 1 1 78 TRP HD1 6.832 . 7.16 0.34 3.3469e-01 15404 1 1 1 1 78 TRP HE1 10.052 . 10.13 0.53 8.8300e-01 15404 1 1 1 1 78 TRP HE3 7.081 . 7.17 1.03 9.3114e-01 15404 1 1 1 1 78 TRP HZ2 7.696 . 7.14 0.89 5.3216e-01 15404 1 1 1 1 78 TRP HZ3 7.119 . 6.68 1.02 6.6691e-01 15404 1 1 1 1 78 TRP HH2 7.175 . 6.82 0.94 7.0568e-01 15404 1 1 1 1 78 TRP N 119.333 . 121.87 4.58 5.7963e-01 15404 1 1 1 1 78 TRP NE1 127.638 . 129.48 2.56 4.7181e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _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 15404 1 1 1 1 12 TYR CYS 0.97 15404 1 1 1 1 12 TYR TRP 0.01 15404 1 1 1 1 30 TRP CYS 0.99 15404 1 1 1 1 36 SER SER 0.97 15404 1 1 1 1 36 SER THR 0.02 15404 1 1 1 1 38 SER SER 0.99 15404 1 1 1 1 40 SER SER 0.99 15404 1 1 1 1 41 SER SER 0.98 15404 1 1 1 1 41 SER THR 0.01 15404 1 1 1 1 50 GLU CYS 0.47 15404 1 1 1 1 50 GLU GLU 0.37 15404 1 1 1 1 50 GLU LYS 0.08 15404 1 1 1 1 50 GLU ILE 0.04 15404 1 1 1 1 50 GLU GLN 0.01 15404 1 1 1 1 54 ASP ASP 0.3 15404 1 1 1 1 54 ASP LEU 0.22 15404 1 1 1 1 54 ASP CYS 0.11 15404 1 1 1 1 54 ASP ASN 0.1 15404 1 1 1 1 54 ASP LYS 0.09 15404 1 1 1 1 54 ASP ARG 0.06 15404 1 1 1 1 54 ASP PHE 0.04 15404 1 1 1 1 54 ASP TYR 0.03 15404 1 1 1 1 54 ASP GLY 0.01 15404 1 1 1 1 64 THR THR 0.92 15404 1 1 1 1 64 THR CYS 0.07 15404 1 1 1 1 67 SER SER 0.99 15404 1 1 1 1 68 SER SER 0.99 15404 1 1 1 1 77 LEU GLY 0.54 15404 1 1 1 1 77 LEU CYS 0.16 15404 1 1 1 1 77 LEU LEU 0.16 15404 1 1 1 1 77 LEU ALA 0.11 15404 1 1 1 1 77 LEU ARG 0.01 15404 1 1 1 1 78 TRP CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15404 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 1.4 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 15404 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 15404 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15404 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15404 _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_