data_AVS_bmrb_pdb_report_11299 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11299 _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 12 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11299 1 1 1 1 17 TYR Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11299 1 1 1 1 24 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11299 1 1 1 1 38 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11299 1 1 1 1 46 VAL Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11299 1 1 1 1 52 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11299 1 1 1 1 54 PHE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11299 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 12 ARG C 176.109 . 176.49 2.16 8.5999e-01 11299 1 1 1 1 12 ARG CA 52.889 . 56.95 2.41 9.1977e-02 11299 1 1 1 1 12 ARG CB 34.735 . 30.66 1.77 2.1321e-02 11299 1 1 1 1 12 ARG CG 26.829 . 27.31 1.65 7.7066e-01 11299 1 1 1 1 12 ARG CD 43.800 . 43.1 1.1 5.2454e-01 11299 1 1 1 1 12 ARG H 10.222 S 8.24 0.6 9.5543e-04 11299 1 1 1 1 12 ARG HA 6.515 A 4.27 0.44 3.3560e-07 11299 1 1 1 1 12 ARG HB2 2.528 . 1.79 0.28 8.3960e-03 11299 1 1 1 1 12 ARG HB3 2.268 . 1.78 0.28 8.1359e-02 11299 1 1 1 1 12 ARG HG2 2.242 . 1.58 0.27 1.4212e-02 11299 1 1 1 1 12 ARG HG3 2.175 . 1.58 0.27 2.7545e-02 11299 1 1 1 1 12 ARG HD2 3.952 S 3.13 0.23 3.5169e-04 11299 1 1 1 1 12 ARG HD3 3.857 S 3.13 0.22 9.5131e-04 11299 1 1 1 1 12 ARG N 119.008 . 120.61 3.9 6.8124e-01 11299 1 1 1 1 17 TYR C 174.607 . 175.39 1.89 6.7866e-01 11299 1 1 1 1 17 TYR CA 59.015 . 58.02 2.64 7.0625e-01 11299 1 1 1 1 17 TYR CB 43.057 . 39.16 2.23 8.0545e-02 11299 1 1 1 1 17 TYR CD1 132.949 . 132.54 1.35 7.6192e-01 11299 1 1 1 1 17 TYR CD2 132.949 . 132.26 1.99 7.2917e-01 11299 1 1 1 1 17 TYR CE1 117.769 . 117.81 2.09 9.8435e-01 11299 1 1 1 1 17 TYR CE2 117.769 . 117.91 2.6 9.5675e-01 11299 1 1 1 1 17 TYR H 9.918 . 8.37 0.75 3.9018e-02 11299 1 1 1 1 17 TYR HA 5.600 . 4.63 0.56 8.3248e-02 11299 1 1 1 1 17 TYR HB2 3.857 . 2.91 0.37 1.0484e-02 11299 1 1 1 1 17 TYR HB3 3.403 . 2.91 0.37 1.8272e-01 11299 1 1 1 1 17 TYR HD1 8.013 A 6.87 0.65 7.8669e-02 11299 1 1 1 1 17 TYR HD2 8.013 . 6.86 0.68 8.9964e-02 11299 1 1 1 1 17 TYR HE1 7.681 . 6.64 0.58 7.2681e-02 11299 1 1 1 1 17 TYR HE2 7.681 . 6.63 0.61 8.4897e-02 11299 1 1 1 1 17 TYR N 120.943 . 120.79 4.69 9.7398e-01 11299 1 1 1 1 24 GLU C 175.605 . 176.93 2.11 5.3003e-01 11299 1 1 1 1 24 GLU CA 54.872 . 57.42 2.19 2.4464e-01 11299 1 1 1 1 24 GLU CB 33.442 . 30.07 1.84 6.6861e-02 11299 1 1 1 1 24 GLU CG 36.573 . 36.01 1.51 7.0926e-01 11299 1 1 1 1 24 GLU H 8.392 . 8.34 0.61 9.3207e-01 11299 1 1 1 1 24 GLU HA 6.220 S 4.26 0.43 5.1609e-06 11299 1 1 1 1 24 GLU HB2 3.371 A 2.04 0.22 1.4485e-09 11299 1 1 1 1 24 GLU HB3 2.954 S 2.04 0.23 7.0701e-05 11299 1 1 1 1 24 GLU HG2 3.133 S 2.31 0.21 8.8900e-05 11299 1 1 1 1 24 GLU HG3 3.058 S 2.31 0.21 3.6817e-04 11299 1 1 1 1 24 GLU N 119.926 . 120.68 3.68 8.3766e-01 11299 1 1 1 1 38 GLU C 175.642 . 176.93 2.11 5.4158e-01 11299 1 1 1 1 38 GLU CA 54.175 . 57.42 2.19 1.3841e-01 11299 1 1 1 1 38 GLU CB 28.297 . 30.07 1.84 3.3525e-01 11299 1 1 1 1 38 GLU CG 34.319 . 36.01 1.51 2.6277e-01 11299 1 1 1 1 38 GLU H 9.245 . 8.34 0.61 1.3791e-01 11299 1 1 1 1 38 GLU HA 3.678 . 4.26 0.43 1.7590e-01 11299 1 1 1 1 38 GLU HB2 2.087 . 2.04 0.22 8.3083e-01 11299 1 1 1 1 38 GLU HB3 1.813 . 2.04 0.23 3.2366e-01 11299 1 1 1 1 38 GLU HG2 1.867 . 2.31 0.21 3.4899e-02 11299 1 1 1 1 38 GLU HG3 0.757 A 2.31 0.21 1.4116e-13 11299 1 1 1 1 38 GLU N 126.754 . 120.68 3.68 9.8832e-02 11299 1 1 1 1 46 VAL C 173.022 . 175.69 2.03 1.8875e-01 11299 1 1 1 1 46 VAL CA 58.608 . 62.48 3.04 2.0278e-01 11299 1 1 1 1 46 VAL CB 36.299 . 32.66 1.91 5.6750e-02 11299 1 1 1 1 46 VAL CG1 22.492 . 21.38 1.53 4.6735e-01 11299 1 1 1 1 46 VAL CG2 19.709 . 21.31 1.76 3.6300e-01 11299 1 1 1 1 46 VAL H 10.019 . 8.29 0.71 1.4883e-02 11299 1 1 1 1 46 VAL HA 6.152 A 4.16 0.57 4.7453e-04 11299 1 1 1 1 46 VAL HB 2.976 . 1.99 0.33 2.8092e-03 11299 1 1 1 1 46 VAL HG11 1.717 . 0.84 0.27 1.1616e-03 11299 1 1 1 1 46 VAL HG12 1.717 . 0.84 0.27 1.1616e-03 11299 1 1 1 1 46 VAL HG13 1.717 . 0.84 0.27 1.1616e-03 11299 1 1 1 1 46 VAL HG21 1.635 . 0.83 0.29 5.5056e-03 11299 1 1 1 1 46 VAL HG22 1.635 . 0.83 0.29 5.5056e-03 11299 1 1 1 1 46 VAL HG23 1.635 . 0.83 0.29 5.5056e-03 11299 1 1 1 1 46 VAL N 121.982 . 121.02 4.96 8.4621e-01 11299 1 1 1 1 52 ARG C 176.329 . 176.49 2.16 9.4058e-01 11299 1 1 1 1 52 ARG CA 54.048 . 56.95 2.41 2.2853e-01 11299 1 1 1 1 52 ARG CB 33.968 . 30.66 1.77 6.1633e-02 11299 1 1 1 1 52 ARG CG 27.379 . 27.31 1.65 9.6664e-01 11299 1 1 1 1 52 ARG CD 43.741 . 43.1 1.1 5.6008e-01 11299 1 1 1 1 52 ARG H 9.346 . 8.24 0.6 6.5281e-02 11299 1 1 1 1 52 ARG HA 6.498 A 4.27 0.44 4.1133e-07 11299 1 1 1 1 52 ARG HB2 2.492 . 1.79 0.28 1.2171e-02 11299 1 1 1 1 52 ARG HB3 2.413 . 1.78 0.28 2.3777e-02 11299 1 1 1 1 52 ARG HG2 2.306 . 1.58 0.27 7.1690e-03 11299 1 1 1 1 52 ARG HG3 2.245 . 1.58 0.27 1.3779e-02 11299 1 1 1 1 52 ARG HD2 3.794 . 3.13 0.23 3.8899e-03 11299 1 1 1 1 52 ARG HD3 3.740 . 3.13 0.22 5.5589e-03 11299 1 1 1 1 52 ARG HE 8.415 . 7.32 0.52 3.5224e-02 11299 1 1 1 1 52 ARG N 123.350 . 120.61 3.9 4.8233e-01 11299 1 1 1 1 52 ARG NE 84.377 . 89.8 12.83 6.7253e-01 11299 1 1 1 1 54 PHE C 177.151 . 175.49 2.13 4.3550e-01 11299 1 1 1 1 54 PHE CA 56.627 . 58.25 2.73 5.5217e-01 11299 1 1 1 1 54 PHE CB 42.290 . 39.95 2.04 2.5136e-01 11299 1 1 1 1 54 PHE CD1 131.587 . 131.38 1.38 8.8076e-01 11299 1 1 1 1 54 PHE CD2 131.587 . 131.33 1.48 8.6214e-01 11299 1 1 1 1 54 PHE CE1 131.663 . 130.48 1.29 3.5911e-01 11299 1 1 1 1 54 PHE CE2 131.663 . 130.6 0.97 2.7313e-01 11299 1 1 1 1 54 PHE CZ 129.786 . 129.11 1.68 6.8740e-01 11299 1 1 1 1 54 PHE H 9.489 . 8.42 0.74 1.4857e-01 11299 1 1 1 1 54 PHE HA 6.868 A 4.62 0.58 1.0625e-04 11299 1 1 1 1 54 PHE HB2 4.055 . 2.99 0.37 3.9973e-03 11299 1 1 1 1 54 PHE HB3 3.522 . 2.97 0.38 1.4633e-01 11299 1 1 1 1 54 PHE HD1 7.843 . 6.91 0.82 2.5520e-01 11299 1 1 1 1 54 PHE HD2 7.843 . 6.89 0.86 2.6780e-01 11299 1 1 1 1 54 PHE HE1 8.123 . 6.95 0.82 1.5258e-01 11299 1 1 1 1 54 PHE HE2 8.123 . 6.94 0.86 1.6895e-01 11299 1 1 1 1 54 PHE HZ 8.028 . 6.92 0.8 1.6605e-01 11299 1 1 1 1 54 PHE N 118.054 . 120.69 4.18 5.2829e-01 11299 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 12 ARG GLY 0.72 11299 1 1 1 1 12 ARG ARG 0.18 11299 1 1 1 1 12 ARG LYS 0.09 11299 1 1 1 1 17 TYR TYR 0.85 11299 1 1 1 1 17 TYR GLY 0.14 11299 1 1 1 1 24 GLU GLU 0.93 11299 1 1 1 1 24 GLU GLN 0.03 11299 1 1 1 1 24 GLU ILE 0.02 11299 1 1 1 1 38 GLU GLN 0.41 11299 1 1 1 1 38 GLU LYS 0.35 11299 1 1 1 1 38 GLU GLU 0.14 11299 1 1 1 1 38 GLU ARG 0.07 11299 1 1 1 1 46 VAL VAL 0.66 11299 1 1 1 1 46 VAL ILE 0.21 11299 1 1 1 1 46 VAL ALA 0.11 11299 1 1 1 1 52 ARG GLY 0.39 11299 1 1 1 1 52 ARG ARG 0.39 11299 1 1 1 1 52 ARG LYS 0.21 11299 1 1 1 1 54 PHE PHE 0.96 11299 1 1 1 1 54 PHE GLY 0.03 11299 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11299 _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 11299 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11299 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11299 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11299 _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_