data_AVS_bmrb_pdb_report_15723 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15723 _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 23 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15723 1 1 1 1 70 TYR Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 15723 1 1 1 1 87 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15723 1 1 1 1 91 GLN Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 15723 1 1 1 1 106 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HD2" 0.9912 15723 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 23 PHE C 169.768 . 175.49 2.13 7.2230e-03 15723 1 1 1 1 23 PHE CA 54.649 . 58.25 2.73 1.8715e-01 15723 1 1 1 1 23 PHE CB 39.850 . 39.95 2.04 9.6090e-01 15723 1 1 1 1 23 PHE CD1 130.405 . 131.38 1.38 4.7986e-01 15723 1 1 1 1 23 PHE CD2 130.402 . 131.33 1.48 5.3064e-01 15723 1 1 1 1 23 PHE CE1 128.711 . 130.48 1.29 1.7028e-01 15723 1 1 1 1 23 PHE CE2 128.711 . 130.6 0.97 5.1484e-02 15723 1 1 1 1 23 PHE CZ 127.528 . 129.11 1.68 3.4636e-01 15723 1 1 1 1 23 PHE H 5.484 A 8.42 0.74 7.2610e-05 15723 1 1 1 1 23 PHE HA 4.804 . 4.62 0.58 7.5106e-01 15723 1 1 1 1 23 PHE HB2 2.675 . 2.99 0.37 3.9457e-01 15723 1 1 1 1 23 PHE HB3 2.675 . 2.97 0.38 4.3756e-01 15723 1 1 1 1 23 PHE HD1 7.106 . 6.91 0.82 8.1109e-01 15723 1 1 1 1 23 PHE HD2 7.106 . 6.89 0.86 8.0169e-01 15723 1 1 1 1 23 PHE HE1 7.367 . 6.95 0.82 6.1108e-01 15723 1 1 1 1 23 PHE HE2 7.367 . 6.94 0.86 6.1953e-01 15723 1 1 1 1 23 PHE HZ 7.555 . 6.92 0.8 4.2734e-01 15723 1 1 1 1 23 PHE N 112.858 . 120.69 4.18 6.0974e-02 15723 1 1 1 1 70 TYR C 171.904 . 175.39 1.89 6.5119e-02 15723 1 1 1 1 70 TYR CA 60.020 . 58.02 2.64 4.4871e-01 15723 1 1 1 1 70 TYR CB 37.554 . 39.16 2.23 4.7141e-01 15723 1 1 1 1 70 TYR CD1 130.000 . 132.54 1.35 5.9907e-02 15723 1 1 1 1 70 TYR CD2 130.000 . 132.26 1.99 2.5609e-01 15723 1 1 1 1 70 TYR CE1 114.607 . 117.81 2.09 1.2539e-01 15723 1 1 1 1 70 TYR CE2 114.600 A 117.91 2.6 2.0299e-01 15723 1 1 1 1 70 TYR H 7.468 . 8.37 0.75 2.2911e-01 15723 1 1 1 1 70 TYR HA 3.431 . 4.63 0.56 3.2268e-02 15723 1 1 1 1 70 TYR HB2 1.370 S 2.91 0.37 3.1525e-05 15723 1 1 1 1 70 TYR HB3 0.906 S 2.91 0.37 6.0873e-08 15723 1 1 1 1 70 TYR HD1 5.999 . 6.87 0.65 1.8025e-01 15723 1 1 1 1 70 TYR HD2 5.999 . 6.86 0.68 2.0545e-01 15723 1 1 1 1 70 TYR HE1 6.480 . 6.64 0.58 7.8265e-01 15723 1 1 1 1 70 TYR HE2 6.480 . 6.63 0.61 8.0576e-01 15723 1 1 1 1 70 TYR N 121.636 . 120.79 4.69 8.5685e-01 15723 1 1 1 1 87 TRP C 174.393 . 176.1 1.89 3.6643e-01 15723 1 1 1 1 87 TRP CA 55.238 . 57.71 2.65 3.5091e-01 15723 1 1 1 1 87 TRP CB 32.786 . 30.16 2.19 2.3049e-01 15723 1 1 1 1 87 TRP CD1 127.383 . 126.16 1.76 4.8713e-01 15723 1 1 1 1 87 TRP CE3 118.600 . 120.38 1.5 2.3536e-01 15723 1 1 1 1 87 TRP CZ2 111.101 A 114.19 1.09 4.5977e-03 15723 1 1 1 1 87 TRP CZ3 118.700 . 121.57 1.76 1.0296e-01 15723 1 1 1 1 87 TRP CH2 120.169 . 123.75 1.34 7.5313e-03 15723 1 1 1 1 87 TRP H 10.036 . 8.35 0.84 4.4734e-02 15723 1 1 1 1 87 TRP HA 6.158 . 4.74 0.55 9.9322e-03 15723 1 1 1 1 87 TRP HB2 3.310 . 3.22 0.36 8.0259e-01 15723 1 1 1 1 87 TRP HB3 3.029 . 3.18 0.36 6.7489e-01 15723 1 1 1 1 87 TRP HD1 6.987 . 7.16 0.34 6.1088e-01 15723 1 1 1 1 87 TRP HE1 10.603 . 10.13 0.53 3.7215e-01 15723 1 1 1 1 87 TRP HE3 7.610 . 7.17 1.03 6.6924e-01 15723 1 1 1 1 87 TRP HZ2 7.066 . 7.14 0.89 9.3374e-01 15723 1 1 1 1 87 TRP HZ3 6.650 . 6.68 1.02 9.7654e-01 15723 1 1 1 1 87 TRP HH2 6.574 . 6.82 0.94 7.9355e-01 15723 1 1 1 1 87 TRP N 122.256 . 121.87 4.58 9.3283e-01 15723 1 1 1 1 87 TRP NE1 129.398 . 129.48 2.56 9.7445e-01 15723 1 1 1 1 91 GLN C 170.146 A 176.39 1.96 1.4440e-03 15723 1 1 1 1 91 GLN CA 55.444 . 56.62 2.19 5.9128e-01 15723 1 1 1 1 91 GLN CB 23.948 . 29.1 1.97 8.9168e-03 15723 1 1 1 1 91 GLN CG 31.376 . 33.72 1.1 3.3097e-02 15723 1 1 1 1 91 GLN H 10.928 S 8.22 0.62 1.2554e-05 15723 1 1 1 1 91 GLN HA 2.586 S 4.28 0.44 1.1812e-04 15723 1 1 1 1 91 GLN HB2 1.377 . 2.05 0.28 1.6236e-02 15723 1 1 1 1 91 GLN HB3 1.791 . 2.04 0.29 3.9055e-01 15723 1 1 1 1 91 GLN HG2 0.065 S 2.32 0.29 7.4935e-15 15723 1 1 1 1 91 GLN HG3 1.433 . 2.32 0.29 2.2236e-03 15723 1 1 1 1 91 GLN HE21 7.614 . 7.17 0.46 3.3444e-01 15723 1 1 1 1 91 GLN HE22 6.823 . 7.07 0.49 6.1420e-01 15723 1 1 1 1 91 GLN N 112.871 . 119.92 4.01 7.8772e-02 15723 1 1 1 1 91 GLN NE2 115.018 . 111.81 2.2 1.4479e-01 15723 1 1 1 1 106 ARG C 177.179 . 176.49 2.16 7.4974e-01 15723 1 1 1 1 106 ARG CA 57.405 . 56.95 2.41 8.5025e-01 15723 1 1 1 1 106 ARG CB 29.269 . 30.66 1.77 4.3194e-01 15723 1 1 1 1 106 ARG CG 26.340 . 27.31 1.65 5.5661e-01 15723 1 1 1 1 106 ARG CD 42.674 . 43.1 1.1 6.9855e-01 15723 1 1 1 1 106 ARG H 6.990 . 8.24 0.6 3.7221e-02 15723 1 1 1 1 106 ARG HA 2.054 A 4.27 0.44 4.7446e-07 15723 1 1 1 1 106 ARG HB2 1.074 . 1.79 0.28 1.0554e-02 15723 1 1 1 1 106 ARG HB3 1.363 . 1.78 0.28 1.3641e-01 15723 1 1 1 1 106 ARG HG2 0.616 S 1.58 0.27 3.5648e-04 15723 1 1 1 1 106 ARG HG3 0.193 S 1.58 0.27 2.7910e-07 15723 1 1 1 1 106 ARG HD2 2.110 S 3.13 0.23 9.2165e-06 15723 1 1 1 1 106 ARG HD3 1.995 S 3.13 0.22 2.4815e-07 15723 1 1 1 1 106 ARG N 118.050 . 120.61 3.9 5.1156e-01 15723 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 23 PHE CYS 0.5 15723 1 1 1 1 23 PHE PHE 0.49 15723 1 1 1 1 70 TYR CYS 0.82 15723 1 1 1 1 70 TYR TYR 0.17 15723 1 1 1 1 87 TRP CYS 0.99 15723 1 1 1 1 91 GLN CYS 0.39 15723 1 1 1 1 91 GLN LYS 0.34 15723 1 1 1 1 91 GLN MET 0.12 15723 1 1 1 1 91 GLN ARG 0.09 15723 1 1 1 1 91 GLN VAL 0.02 15723 1 1 1 1 106 ARG ARG 0.33 15723 1 1 1 1 106 ARG CYS 0.29 15723 1 1 1 1 106 ARG LYS 0.26 15723 1 1 1 1 106 ARG LEU 0.08 15723 1 1 1 1 106 ARG GLY 0.02 15723 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15723 _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.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 15723 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 15723 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 15723 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15723 _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_