data_AVS_bmrb_pdb_report_6903 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 6903 _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 6903 1 1 1 1 6 VAL Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 6903 1 1 1 1 19 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 6903 1 1 1 1 46 TRP 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 6903 1 1 1 1 6 VAL C 167.419 M 175.69 2.03 4.6136e-05 6903 1 1 1 1 6 VAL CA 55.4600 . 62.48 3.04 2.0932e-02 6903 1 1 1 1 6 VAL CB 31.1650 . 32.66 1.91 4.3379e-01 6903 1 1 1 1 6 VAL CG1 16.2034 S 21.38 1.53 7.1595e-04 6903 1 1 1 1 6 VAL CG2 19.4122 . 21.31 1.76 2.8090e-01 6903 1 1 1 1 6 VAL H 8.7700 . 8.29 0.71 4.9901e-01 6903 1 1 1 1 6 VAL HA 4.6880 . 4.16 0.57 3.5428e-01 6903 1 1 1 1 6 VAL HB 2.0480 . 1.99 0.33 8.6048e-01 6903 1 1 1 1 6 VAL HG1 -0.4640 S 0.84 0.27 1.3679e-06 6903 1 1 1 1 6 VAL HG2 0.0878 . 0.83 0.29 1.0488e-02 6903 1 1 1 1 6 VAL N 127.330 . 121.02 4.96 2.0331e-01 6903 1 1 1 1 19 PHE C 168.9850 M 175.49 2.13 2.2582e-03 6903 1 1 1 1 19 PHE CA 53.9200 . 58.25 2.73 1.1272e-01 6903 1 1 1 1 19 PHE CB 37.9610 . 39.95 2.04 3.2956e-01 6903 1 1 1 1 19 PHE H 8.3390 . 8.42 0.74 9.1284e-01 6903 1 1 1 1 19 PHE HA 4.6340 . 4.62 0.58 9.8074e-01 6903 1 1 1 1 19 PHE HB2 2.9100 . 2.99 0.37 8.2882e-01 6903 1 1 1 1 19 PHE HB3 2.7310 . 2.97 0.38 5.2938e-01 6903 1 1 1 1 19 PHE HD1 7.0460 . 6.91 0.82 8.6827e-01 6903 1 1 1 1 19 PHE HE1 7.1100 . 6.95 0.82 8.4530e-01 6903 1 1 1 1 19 PHE N 121.1000 . 120.69 4.18 9.2186e-01 6903 1 1 1 1 46 TRP C 168.9070 M 176.1 1.89 1.4134e-04 6903 1 1 1 1 46 TRP CA 52.1220 . 57.71 2.65 3.4972e-02 6903 1 1 1 1 46 TRP CB 28.9990 . 30.16 2.19 5.9602e-01 6903 1 1 1 1 46 TRP H 8.7540 . 8.35 0.84 6.3055e-01 6903 1 1 1 1 46 TRP HA 4.6510 . 4.74 0.55 8.7145e-01 6903 1 1 1 1 46 TRP HB2 2.6310 . 3.22 0.36 1.0182e-01 6903 1 1 1 1 46 TRP HB3 2.3440 . 3.18 0.36 2.0221e-02 6903 1 1 1 1 46 TRP HD1 6.8540 . 7.16 0.34 3.6812e-01 6903 1 1 1 1 46 TRP HE3 6.9370 . 7.17 1.03 8.2104e-01 6903 1 1 1 1 46 TRP HZ2 6.3390 . 7.14 0.89 3.6812e-01 6903 1 1 1 1 46 TRP HZ3 6.4280 . 6.68 1.02 8.0486e-01 6903 1 1 1 1 46 TRP HH2 7.1870 . 6.82 0.94 6.9622e-01 6903 1 1 1 1 46 TRP N 126.1760 . 121.87 4.58 3.4713e-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 6903 1 1 1 1 6 VAL ALA 0.94 6903 1 1 1 1 6 VAL ILE 0.05 6903 1 1 1 1 19 PHE ASN 0.49 6903 1 1 1 1 19 PHE TYR 0.14 6903 1 1 1 1 19 PHE ASP 0.13 6903 1 1 1 1 19 PHE PHE 0.09 6903 1 1 1 1 19 PHE GLU 0.06 6903 1 1 1 1 19 PHE MET 0.02 6903 1 1 1 1 19 PHE LEU 0.02 6903 1 1 1 1 19 PHE ILE 0.01 6903 1 1 1 1 46 TRP HIS 0.23 6903 1 1 1 1 46 TRP GLN 0.14 6903 1 1 1 1 46 TRP LYS 0.13 6903 1 1 1 1 46 TRP TRP 0.11 6903 1 1 1 1 46 TRP ARG 0.1 6903 1 1 1 1 46 TRP PRO 0.07 6903 1 1 1 1 46 TRP LEU 0.06 6903 1 1 1 1 46 TRP MET 0.05 6903 1 1 1 1 46 TRP GLU 0.05 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 6903 _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 6903 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 6903 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 6903 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 6903 _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_