data_AVS_bmrb_pdb_report_6679 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6679 _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 6679 1 1 1 1 1 MET Anomalous Consistent Consistent Consistent Anomalous Indeterminable . . 6679 1 1 1 1 2 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6679 1 1 1 1 13 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6679 1 1 1 1 14 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6679 1 1 1 1 41 GLY Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6679 1 1 1 1 43 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6679 1 1 1 1 44 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6679 1 1 1 1 45 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6679 1 1 1 1 53 THR Anomalous Consistent 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 6679 1 1 1 1 1 MET C 183.159 M 176.3 2.13 1.2811e-03 6679 1 1 1 1 1 MET CE 13.774 . 17.21 3.42 3.1505e-01 6679 1 1 1 1 1 MET HA 4.273 . 4.39 0.46 7.9923e-01 6679 1 1 1 1 1 MET HE 1.95 . 1.86 0.47 8.4814e-01 6679 1 1 1 1 2 TYR C 180.352 M 175.39 1.89 8.6548e-03 6679 1 1 1 1 2 TYR CA 53.921 . 58.02 2.64 1.2051e-01 6679 1 1 1 1 2 TYR CB 39.873 . 39.16 2.23 7.4917e-01 6679 1 1 1 1 2 TYR CE1 114.873 . 117.81 2.09 1.5994e-01 6679 1 1 1 1 2 TYR CE2 114.873 M 117.91 2.6 2.4278e-01 6679 1 1 1 1 2 TYR H 8.364 . 8.37 0.75 9.9362e-01 6679 1 1 1 1 2 TYR HA 5.278 . 4.63 0.56 2.4721e-01 6679 1 1 1 1 2 TYR HD1 7.101 . 6.87 0.65 7.2230e-01 6679 1 1 1 1 2 TYR HD2 7.101 . 6.86 0.68 7.2303e-01 6679 1 1 1 1 2 TYR HE1 6.903 . 6.64 0.58 6.5023e-01 6679 1 1 1 1 2 TYR HE2 6.903 . 6.63 0.61 6.5448e-01 6679 1 1 1 1 2 TYR N 118.483 . 120.79 4.69 6.2279e-01 6679 1 1 1 1 13 PHE C 183.767 M 175.49 2.13 1.0194e-04 6679 1 1 1 1 13 PHE CA 54.413 . 58.25 2.73 1.5987e-01 6679 1 1 1 1 13 PHE CB 36.491 . 39.95 2.04 8.9964e-02 6679 1 1 1 1 13 PHE CD1 127.043 . 131.38 1.38 1.6737e-03 6679 1 1 1 1 13 PHE CD2 127.043 . 131.33 1.48 3.7720e-03 6679 1 1 1 1 13 PHE CE1 128.553 . 130.48 1.29 1.3523e-01 6679 1 1 1 1 13 PHE CE2 128.553 . 130.6 0.97 3.4832e-02 6679 1 1 1 1 13 PHE CZ 124.207 . 129.11 1.68 3.5177e-03 6679 1 1 1 1 13 PHE H 8.12 . 8.42 0.74 6.8518e-01 6679 1 1 1 1 13 PHE HA 4.509 . 4.62 0.58 8.4823e-01 6679 1 1 1 1 13 PHE HB2 2.916 . 2.99 0.37 8.4148e-01 6679 1 1 1 1 13 PHE HB3 2.916 . 2.97 0.38 8.8700e-01 6679 1 1 1 1 13 PHE HD1 7.207 . 6.91 0.82 7.1721e-01 6679 1 1 1 1 13 PHE HD2 7.207 . 6.89 0.86 7.1242e-01 6679 1 1 1 1 13 PHE HE1 7.251 . 6.95 0.82 7.1356e-01 6679 1 1 1 1 13 PHE HE2 7.251 . 6.94 0.86 7.1763e-01 6679 1 1 1 1 13 PHE HZ 7.045 . 6.92 0.8 8.7584e-01 6679 1 1 1 1 13 PHE N 119.198 . 120.69 4.18 7.2114e-01 6679 1 1 1 1 14 TYR CA 51.319 . 58.02 2.64 1.1141e-02 6679 1 1 1 1 14 TYR CB 38.223 . 39.16 2.23 6.7435e-01 6679 1 1 1 1 14 TYR CD1 131.108 . 132.54 1.35 2.8881e-01 6679 1 1 1 1 14 TYR CD2 131.108 . 132.26 1.99 5.6266e-01 6679 1 1 1 1 14 TYR CE1 114.76 . 117.81 2.09 1.4447e-01 6679 1 1 1 1 14 TYR CE2 114.76 M 117.91 2.6 2.2569e-01 6679 1 1 1 1 14 TYR H 8.801 . 8.37 0.75 5.6552e-01 6679 1 1 1 1 14 TYR HA 4.876 . 4.63 0.56 6.6045e-01 6679 1 1 1 1 14 TYR HB2 3.15 . 2.91 0.37 5.1657e-01 6679 1 1 1 1 14 TYR HB3 3.15 . 2.91 0.37 5.1657e-01 6679 1 1 1 1 14 TYR HD1 7.145 . 6.87 0.65 6.7224e-01 6679 1 1 1 1 14 TYR HD2 7.145 . 6.86 0.68 6.7513e-01 6679 1 1 1 1 14 TYR HE1 6.579 . 6.64 0.58 9.1624e-01 6679 1 1 1 1 14 TYR HE2 6.579 . 6.63 0.61 9.3337e-01 6679 1 1 1 1 14 TYR N 121.529 . 120.79 4.69 8.7480e-01 6679 1 1 1 1 41 GLY C 183.159 M 174.04 1.94 2.5951e-06 6679 1 1 1 1 41 GLY CA 42.378 . 45.33 1.42 3.7629e-02 6679 1 1 1 1 41 GLY H 8.274 . 8.34 0.74 9.2893e-01 6679 1 1 1 1 41 GLY HA2 4.229 . 3.95 0.4 4.8549e-01 6679 1 1 1 1 41 GLY HA3 3.732 . 3.93 0.4 6.2060e-01 6679 1 1 1 1 41 GLY N 107.234 . 109.91 4.29 5.3277e-01 6679 1 1 1 1 43 TRP C 177.827 . 176.1 1.89 3.6084e-01 6679 1 1 1 1 43 TRP CA 54.796 . 57.71 2.65 2.7150e-01 6679 1 1 1 1 43 TRP CB 27.251 . 30.16 2.19 1.8408e-01 6679 1 1 1 1 43 TRP CD1 123.357 . 126.16 1.76 1.1125e-01 6679 1 1 1 1 43 TRP CE3 111.857 M 120.38 1.5 1.3313e-08 6679 1 1 1 1 43 TRP CZ2 115.794 . 114.19 1.09 1.4114e-01 6679 1 1 1 1 43 TRP CZ3 120.789 . 121.57 1.76 6.5722e-01 6679 1 1 1 1 43 TRP CH2 117.436 M 123.75 1.34 2.4537e-06 6679 1 1 1 1 43 TRP H 9.641 . 8.35 0.84 1.2432e-01 6679 1 1 1 1 43 TRP HA 5.131 . 4.74 0.55 4.7714e-01 6679 1 1 1 1 43 TRP HB2 3.155 . 3.22 0.36 8.5672e-01 6679 1 1 1 1 43 TRP HB3 3.155 . 3.18 0.36 9.4464e-01 6679 1 1 1 1 43 TRP HD1 7.491 . 7.16 0.34 3.3029e-01 6679 1 1 1 1 43 TRP HE1 10.501 . 10.13 0.53 4.8393e-01 6679 1 1 1 1 43 TRP HE3 7.413 . 7.17 1.03 8.1349e-01 6679 1 1 1 1 43 TRP HZ2 7.256 . 7.14 0.89 8.9630e-01 6679 1 1 1 1 43 TRP HZ3 6.647 . 6.68 1.02 9.7419e-01 6679 1 1 1 1 43 TRP HH2 6.336 . 6.82 0.94 6.0663e-01 6679 1 1 1 1 43 TRP N 130.829 . 121.87 4.58 5.0452e-02 6679 1 1 1 1 43 TRP NE1 130.976 . 129.48 2.56 5.5897e-01 6679 1 1 1 1 44 THR C 182.41 M 174.6 1.8 1.4320e-05 6679 1 1 1 1 44 THR CA 58.034 . 62.15 2.72 1.3022e-01 6679 1 1 1 1 44 THR CB 68.92 . 69.64 1.7 6.7191e-01 6679 1 1 1 1 44 THR CG2 19.182 . 21.44 1.39 1.0428e-01 6679 1 1 1 1 44 THR H 9.358 . 8.27 0.62 7.9287e-02 6679 1 1 1 1 44 THR HA 4.683 . 4.48 0.5 6.8474e-01 6679 1 1 1 1 44 THR HB 4.157 . 4.17 0.37 9.7197e-01 6679 1 1 1 1 44 THR HG2 1.198 . 1.16 0.28 8.9205e-01 6679 1 1 1 1 44 THR N 115.817 . 115.7 5.05 9.8152e-01 6679 1 1 1 1 45 TYR C 181.475 M 175.39 1.89 1.2838e-03 6679 1 1 1 1 45 TYR CA 53.309 . 58.02 2.64 7.4348e-02 6679 1 1 1 1 45 TYR CB 38.355 . 39.16 2.23 7.1811e-01 6679 1 1 1 1 45 TYR CD1 130.153 . 132.54 1.35 7.7036e-02 6679 1 1 1 1 45 TYR CD2 130.153 . 132.26 1.99 2.8969e-01 6679 1 1 1 1 45 TYR CE1 115.166 . 117.81 2.09 2.0585e-01 6679 1 1 1 1 45 TYR CE2 115.166 . 117.91 2.6 2.9125e-01 6679 1 1 1 1 45 TYR H 8.823 . 8.37 0.75 5.4584e-01 6679 1 1 1 1 45 TYR HA 5.032 . 4.63 0.56 4.7285e-01 6679 1 1 1 1 45 TYR HB2 2.908 . 2.91 0.37 9.9569e-01 6679 1 1 1 1 45 TYR HB3 2.57 . 2.91 0.37 3.5814e-01 6679 1 1 1 1 45 TYR HD1 7.008 . 6.87 0.65 8.3187e-01 6679 1 1 1 1 45 TYR HD2 7.008 . 6.86 0.68 8.2770e-01 6679 1 1 1 1 45 TYR HE1 6.713 . 6.64 0.58 8.9984e-01 6679 1 1 1 1 45 TYR HE2 6.713 . 6.63 0.61 8.9177e-01 6679 1 1 1 1 45 TYR N 122.139 . 120.79 4.69 7.7363e-01 6679 1 1 1 1 53 THR C 181.685 M 174.6 1.8 8.2813e-05 6679 1 1 1 1 53 THR CA 58.228 . 62.15 2.72 1.4933e-01 6679 1 1 1 1 53 THR CB 66.588 . 69.64 1.7 7.2607e-02 6679 1 1 1 1 53 THR CG2 17.948 . 21.44 1.39 1.1997e-02 6679 1 1 1 1 53 THR H 9.108 . 8.27 0.62 1.7650e-01 6679 1 1 1 1 53 THR HA 5.192 . 4.48 0.5 1.5445e-01 6679 1 1 1 1 53 THR HB 3.702 . 4.17 0.37 2.0592e-01 6679 1 1 1 1 53 THR HG2 0.905 . 1.16 0.28 3.6245e-01 6679 1 1 1 1 53 THR N 120.228 . 115.7 5.05 3.6991e-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 6679 1 1 1 1 1 MET ILE 0.72 6679 1 1 1 1 1 MET MET 0.26 6679 1 1 1 1 2 TYR TYR 0.99 6679 1 1 1 1 13 PHE TRP 0.97 6679 1 1 1 1 13 PHE TYR 0.02 6679 1 1 1 1 14 TYR TYR 0.99 6679 1 1 1 1 41 GLY LEU 0.34 6679 1 1 1 1 41 GLY LYS 0.18 6679 1 1 1 1 41 GLY ARG 0.17 6679 1 1 1 1 41 GLY ASP 0.1 6679 1 1 1 1 41 GLY PHE 0.08 6679 1 1 1 1 41 GLY TYR 0.05 6679 1 1 1 1 41 GLY ILE 0.02 6679 1 1 1 1 41 GLY GLY 0.01 6679 1 1 1 1 41 GLY ASN 0.01 6679 1 1 1 1 43 TRP TRP 0.58 6679 1 1 1 1 43 TRP ALA 0.41 6679 1 1 1 1 44 THR THR 0.71 6679 1 1 1 1 44 THR ALA 0.26 6679 1 1 1 1 44 THR SER 0.02 6679 1 1 1 1 45 TYR TYR 0.99 6679 1 1 1 1 53 THR SER 0.79 6679 1 1 1 1 53 THR ALA 0.16 6679 1 1 1 1 53 THR THR 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6679 _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 6679 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 6679 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6679 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6679 _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_