data_AVS_bmrb_pdb_report_16372 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16372 _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 6 GLY Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16372 1 1 1 1 7 VAL Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16372 1 1 1 1 8 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16372 1 1 1 1 35 LYS Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 16372 1 1 1 1 56 GLY Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 16372 1 1 1 1 110 MET Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16372 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 6 GLY C 183.055 A 174.04 1.94 3.3695e-06 16372 1 1 1 1 6 GLY CA 47.020 . 45.33 1.42 2.3399e-01 16372 1 1 1 1 6 GLY H 7.737 . 8.34 0.74 4.1515e-01 16372 1 1 1 1 6 GLY HA2 4.658 . 3.95 0.4 7.6727e-02 16372 1 1 1 1 6 GLY HA3 4.134 . 3.93 0.4 6.1005e-01 16372 1 1 1 1 6 GLY N 110.394 . 109.91 4.29 9.1017e-01 16372 1 1 1 1 7 VAL C 183.688 A 175.69 2.03 8.1515e-05 16372 1 1 1 1 7 VAL CA 59.880 . 62.48 3.04 3.9241e-01 16372 1 1 1 1 7 VAL CB 36.460 . 32.66 1.91 4.6643e-02 16372 1 1 1 1 7 VAL CG1 19.120 . 21.38 1.53 1.3964e-01 16372 1 1 1 1 7 VAL CG2 19.660 . 21.31 1.76 3.4850e-01 16372 1 1 1 1 7 VAL H 8.823 . 8.29 0.71 4.5283e-01 16372 1 1 1 1 7 VAL HA 4.780 . 4.16 0.57 2.7672e-01 16372 1 1 1 1 7 VAL HB 1.856 . 1.99 0.33 6.8470e-01 16372 1 1 1 1 7 VAL HG11 0.658 . 0.84 0.27 5.0026e-01 16372 1 1 1 1 7 VAL HG12 0.658 . 0.84 0.27 5.0026e-01 16372 1 1 1 1 7 VAL HG13 0.658 . 0.84 0.27 5.0026e-01 16372 1 1 1 1 7 VAL HG21 0.332 . 0.83 0.29 8.5935e-02 16372 1 1 1 1 7 VAL HG22 0.332 . 0.83 0.29 8.5935e-02 16372 1 1 1 1 7 VAL HG23 0.332 . 0.83 0.29 8.5935e-02 16372 1 1 1 1 7 VAL N 122.623 . 121.02 4.96 7.4655e-01 16372 1 1 1 1 8 THR C 182.965 A 174.6 1.8 3.3643e-06 16372 1 1 1 1 8 THR CA 58.440 . 62.15 2.72 1.7258e-01 16372 1 1 1 1 8 THR CB 70.620 . 69.64 1.7 5.6430e-01 16372 1 1 1 1 8 THR CG2 19.250 . 21.44 1.39 1.1513e-01 16372 1 1 1 1 8 THR H 7.703 . 8.27 0.62 3.6045e-01 16372 1 1 1 1 8 THR HA 4.551 . 4.48 0.5 8.8708e-01 16372 1 1 1 1 8 THR HB 3.515 . 4.17 0.37 7.6682e-02 16372 1 1 1 1 8 THR HG21 0.911 . 1.16 0.28 3.7385e-01 16372 1 1 1 1 8 THR HG22 0.911 . 1.16 0.28 3.7385e-01 16372 1 1 1 1 8 THR HG23 0.911 . 1.16 0.28 3.7385e-01 16372 1 1 1 1 8 THR N 118.789 . 115.7 5.05 5.4075e-01 16372 1 1 1 1 35 LYS C 175.517 . 176.46 2.05 6.4552e-01 16372 1 1 1 1 35 LYS CA 60.490 . 56.84 2.25 1.0476e-01 16372 1 1 1 1 35 LYS CB 32.280 . 32.83 1.88 7.6986e-01 16372 1 1 1 1 35 LYS CG 24.720 . 24.91 1.31 8.8468e-01 16372 1 1 1 1 35 LYS CD 29.000 . 28.78 1.39 8.7424e-01 16372 1 1 1 1 35 LYS CE 41.990 . 41.78 0.98 8.3032e-01 16372 1 1 1 1 35 LYS HA 3.096 . 4.28 0.45 8.5106e-03 16372 1 1 1 1 35 LYS HB2 1.212 . 1.79 0.25 2.0778e-02 16372 1 1 1 1 35 LYS HB3 1.012 . 1.78 0.26 3.1384e-03 16372 1 1 1 1 35 LYS HG2 0.192 S 1.38 0.27 1.0825e-05 16372 1 1 1 1 35 LYS HG3 0.192 S 1.37 0.29 4.8640e-05 16372 1 1 1 1 35 LYS HD2 0.174 A 1.61 0.25 9.2466e-09 16372 1 1 1 1 35 LYS HD3 0.174 A 1.61 0.25 9.2466e-09 16372 1 1 1 1 35 LYS HE2 2.665 . 2.93 0.2 1.8517e-01 16372 1 1 1 1 35 LYS HE3 2.665 . 2.93 0.2 1.8517e-01 16372 1 1 1 1 56 GLY C 182.543 A 174.04 1.94 1.1706e-05 16372 1 1 1 1 56 GLY CA 45.250 . 45.33 1.42 9.5507e-01 16372 1 1 1 1 56 GLY H 7.355 . 8.34 0.74 1.8316e-01 16372 1 1 1 1 56 GLY HA2 4.197 . 3.95 0.4 5.3691e-01 16372 1 1 1 1 56 GLY HA3 2.388 S 3.93 0.4 1.1573e-04 16372 1 1 1 1 56 GLY N 110.837 . 109.91 4.29 8.2892e-01 16372 1 1 1 1 110 MET C 181.593 A 176.3 2.13 1.2956e-02 16372 1 1 1 1 110 MET CA 52.940 . 56.16 2.34 1.6880e-01 16372 1 1 1 1 110 MET CB 37.140 . 32.9 2.23 5.7257e-02 16372 1 1 1 1 110 MET CG 30.730 . 32.07 1.45 3.5541e-01 16372 1 1 1 1 110 MET CE 18.390 . 17.21 3.42 7.3007e-01 16372 1 1 1 1 110 MET H 9.075 . 8.26 0.6 1.7436e-01 16372 1 1 1 1 110 MET HA 5.577 . 4.39 0.46 9.8676e-03 16372 1 1 1 1 110 MET HB2 1.581 . 2.03 0.38 2.3737e-01 16372 1 1 1 1 110 MET HB3 1.269 . 2.01 0.36 3.9558e-02 16372 1 1 1 1 110 MET HG2 2.228 . 2.44 0.36 5.5594e-01 16372 1 1 1 1 110 MET HG3 1.927 . 2.41 0.4 2.2724e-01 16372 1 1 1 1 110 MET HE1 1.977 . 1.86 0.47 8.0341e-01 16372 1 1 1 1 110 MET HE2 1.977 . 1.86 0.47 8.0341e-01 16372 1 1 1 1 110 MET HE3 1.977 . 1.86 0.47 8.0341e-01 16372 1 1 1 1 110 MET N 117.456 . 120.1 3.88 4.9559e-01 16372 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 6 GLY GLY 0.92 16372 1 1 1 1 6 GLY LEU 0.04 16372 1 1 1 1 6 GLY ALA 0.01 16372 1 1 1 1 7 VAL VAL 0.83 16372 1 1 1 1 7 VAL ILE 0.12 16372 1 1 1 1 7 VAL ALA 0.04 16372 1 1 1 1 8 THR THR 0.84 16372 1 1 1 1 8 THR ALA 0.15 16372 1 1 1 1 35 LYS LYS 0.69 16372 1 1 1 1 35 LYS ARG 0.26 16372 1 1 1 1 35 LYS MET 0.02 16372 1 1 1 1 35 LYS GLY 0.01 16372 1 1 1 1 56 GLY GLY 0.82 16372 1 1 1 1 56 GLY LEU 0.1 16372 1 1 1 1 56 GLY ARG 0.04 16372 1 1 1 1 110 MET ALA 0.84 16372 1 1 1 1 110 MET MET 0.14 16372 1 1 1 1 110 MET ILE 0.01 16372 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16372 _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 16372 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16372 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16372 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16372 _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_