data_AVS_bmrb_pdb_report_6904 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6904 _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 6904 1 1 1 1 6 VAL Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 6904 1 1 1 1 19 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6904 1 1 1 1 36 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CG1 > CG2" 0.9944 6904 1 1 1 1 46 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6904 1 1 1 1 80 SER 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 6904 1 1 1 1 6 VAL C 167.120 M 175.69 2.03 2.4249e-05 6904 1 1 1 1 6 VAL CA 55.420 . 62.48 3.04 2.0213e-02 6904 1 1 1 1 6 VAL CB 31.330 . 32.66 1.91 4.8622e-01 6904 1 1 1 1 6 VAL CG1 16.080 S 21.38 1.53 5.3210e-04 6904 1 1 1 1 6 VAL CG2 19.900 . 21.31 1.76 4.2305e-01 6904 1 1 1 1 6 VAL H 8.740 . 8.29 0.71 5.2621e-01 6904 1 1 1 1 6 VAL HA 4.690 . 4.16 0.57 3.5246e-01 6904 1 1 1 1 6 VAL HB 0.370 S 1.99 0.33 9.1500e-07 6904 1 1 1 1 6 VAL HG1 -0.550 S 0.84 0.27 2.6307e-07 6904 1 1 1 1 6 VAL HG2 0.190 . 0.83 0.29 2.7321e-02 6904 1 1 1 1 6 VAL N 126.800 . 121.02 4.96 2.4389e-01 6904 1 1 1 1 19 PHE C 168.720 M 175.49 2.13 1.4809e-03 6904 1 1 1 1 19 PHE CA 54.460 . 58.25 2.73 1.6505e-01 6904 1 1 1 1 19 PHE CB 39.120 . 39.95 2.04 6.8411e-01 6904 1 1 1 1 19 PHE H 8.270 . 8.42 0.74 8.3937e-01 6904 1 1 1 1 19 PHE HA 4.670 . 4.62 0.58 9.3130e-01 6904 1 1 1 1 19 PHE HB2 2.980 . 2.99 0.37 9.7844e-01 6904 1 1 1 1 19 PHE HB3 2.630 . 2.97 0.38 3.7093e-01 6904 1 1 1 1 19 PHE HD1 7.080 . 6.91 0.82 8.3576e-01 6904 1 1 1 1 19 PHE HE1 7.110 . 6.95 0.82 8.4530e-01 6904 1 1 1 1 19 PHE HZ 6.840 . 6.92 0.8 9.2034e-01 6904 1 1 1 1 19 PHE N 120.190 . 120.69 4.18 9.0479e-01 6904 1 1 1 1 36 ILE C 174.360 . 175.82 1.95 4.5403e-01 6904 1 1 1 1 36 ILE CA 61.520 . 61.59 2.78 9.7991e-01 6904 1 1 1 1 36 ILE CB 35.400 . 38.58 2.09 1.2813e-01 6904 1 1 1 1 36 ILE CG1 14.450 S 27.65 2.32 1.2730e-08 6904 1 1 1 1 36 ILE CG2 26.890 M 17.36 1.6 2.5809e-09 6904 1 1 1 1 36 ILE CD1 10.860 . 13.41 1.91 1.8185e-01 6904 1 1 1 1 36 ILE H 8.440 . 8.26 0.71 7.9987e-01 6904 1 1 1 1 36 ILE HA 3.830 . 4.2 0.56 5.0880e-01 6904 1 1 1 1 36 ILE HB 1.740 . 1.8 0.31 8.4653e-01 6904 1 1 1 1 36 ILE HG2 0.820 . 0.8 0.29 9.4502e-01 6904 1 1 1 1 36 ILE HG12 2.290 . 1.3 0.4 1.3324e-02 6904 1 1 1 1 36 ILE HG13 0.710 . 1.24 0.4 1.8517e-01 6904 1 1 1 1 36 ILE HD1 0.900 . 0.7 0.3 5.0499e-01 6904 1 1 1 1 36 ILE N 123.430 . 121.6 4.72 6.9823e-01 6904 1 1 1 1 46 TRP C 168.770 M 176.1 1.89 1.0519e-04 6904 1 1 1 1 46 TRP CA 52.3000 . 57.71 2.65 4.1200e-02 6904 1 1 1 1 46 TRP CB 29.700 . 30.16 2.19 8.3363e-01 6904 1 1 1 1 46 TRP H 8.670 . 8.35 0.84 7.0324e-01 6904 1 1 1 1 46 TRP HA 4.660 . 4.74 0.55 8.8435e-01 6904 1 1 1 1 46 TRP HB2 2.610 . 3.22 0.36 9.0181e-02 6904 1 1 1 1 46 TRP HB3 2.210 . 3.18 0.36 7.0506e-03 6904 1 1 1 1 46 TRP HD1 6.870 . 7.16 0.34 3.9369e-01 6904 1 1 1 1 46 TRP HE1 10.450 . 10.13 0.53 5.4599e-01 6904 1 1 1 1 46 TRP HE3 6.460 . 7.17 1.03 4.9062e-01 6904 1 1 1 1 46 TRP HZ2 6.410 . 7.14 0.89 4.1209e-01 6904 1 1 1 1 46 TRP HZ3 6.920 . 6.68 1.02 8.1398e-01 6904 1 1 1 1 46 TRP HH2 7.230 . 6.82 0.94 6.6271e-01 6904 1 1 1 1 46 TRP N 126.070 . 121.87 4.58 3.5913e-01 6904 1 1 1 1 80 SER C 164.470 M 174.53 1.73 6.0623e-09 6904 1 1 1 1 80 SER CA 55.780 . 58.57 2.12 1.8816e-01 6904 1 1 1 1 80 SER CB 65.160 . 63.8 1.57 3.8636e-01 6904 1 1 1 1 80 SER H 9.170 . 8.29 0.62 1.5580e-01 6904 1 1 1 1 80 SER HA 4.960 . 4.51 0.43 2.9532e-01 6904 1 1 1 1 80 SER HB2 4.080 . 3.88 0.29 4.9041e-01 6904 1 1 1 1 80 SER HB3 3.000 . 3.87 0.31 5.0090e-03 6904 1 1 1 1 80 SER N 121.810 . 116.3 3.95 1.6303e-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 6904 1 1 1 1 6 VAL ALA 0.96 6904 1 1 1 1 6 VAL ILE 0.03 6904 1 1 1 1 19 PHE ASN 0.33 6904 1 1 1 1 19 PHE ASP 0.25 6904 1 1 1 1 19 PHE TYR 0.15 6904 1 1 1 1 19 PHE PHE 0.13 6904 1 1 1 1 19 PHE LEU 0.07 6904 1 1 1 1 19 PHE GLU 0.01 6904 1 1 1 1 19 PHE ILE 0.01 6904 1 1 1 1 36 ILE MET 0.98 6904 1 1 1 1 36 ILE ALA 0.01 6904 1 1 1 1 46 TRP HIS 0.24 6904 1 1 1 1 46 TRP GLN 0.14 6904 1 1 1 1 46 TRP ARG 0.13 6904 1 1 1 1 46 TRP TRP 0.12 6904 1 1 1 1 46 TRP LYS 0.1 6904 1 1 1 1 46 TRP MET 0.09 6904 1 1 1 1 46 TRP GLU 0.06 6904 1 1 1 1 46 TRP PRO 0.06 6904 1 1 1 1 46 TRP LEU 0.02 6904 1 1 1 1 80 SER SER 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6904 _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 6904 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 6904 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6904 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6904 _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_