data_AVS_bmrb_pdb_report_4964 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 4964 _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 4964 1 1 1 1 36 VAL Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4964 1 1 1 1 56 PHE Anomalous Consistent Consistent Consistent Consistent Anomalous . . 4964 1 1 1 1 83 ARG Anomalous Consistent Consistent Suspicious Anomalous Consistent . . 4964 1 1 1 1 91 SER Anomalous Consistent Consistent Anomalous Consistent 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 4964 1 1 1 1 36 VAL C 175.7 . 175.69 2.03 9.9607e-01 4964 1 1 1 1 36 VAL CA 60.5 . 62.48 3.04 5.1484e-01 4964 1 1 1 1 36 VAL CB 33.3 . 32.66 1.91 7.3757e-01 4964 1 1 1 1 36 VAL CG1 20.0 . 21.38 1.53 3.6708e-01 4964 1 1 1 1 36 VAL CG2 19.5 . 21.31 1.76 3.0376e-01 4964 1 1 1 1 36 VAL H 8.75 . 8.29 0.71 5.1706e-01 4964 1 1 1 1 36 VAL HA 3.62 . 4.16 0.57 3.4345e-01 4964 1 1 1 1 36 VAL HB 1.58 . 1.99 0.33 2.1408e-01 4964 1 1 1 1 36 VAL HG1 0.82 . 0.84 0.27 9.4095e-01 4964 1 1 1 1 36 VAL HG2 0.85 . 0.83 0.29 9.4502e-01 4964 1 1 1 1 36 VAL N 137.2 M 121.02 4.96 1.1059e-03 4964 1 1 1 1 56 PHE CA 55.0 . 58.25 2.73 2.3386e-01 4964 1 1 1 1 56 PHE CB 40.3 . 39.95 2.04 8.6378e-01 4964 1 1 1 1 56 PHE CD1 131.0 . 131.38 1.38 7.8304e-01 4964 1 1 1 1 56 PHE CD2 131.0 . 131.33 1.48 8.2356e-01 4964 1 1 1 1 56 PHE CE1 131.1 . 130.48 1.29 6.3079e-01 4964 1 1 1 1 56 PHE CE2 131.1 . 130.6 0.97 6.0623e-01 4964 1 1 1 1 56 PHE CZ 127.7 . 129.11 1.68 4.0131e-01 4964 1 1 1 1 56 PHE H 9.13 . 8.42 0.74 3.3733e-01 4964 1 1 1 1 56 PHE HA 4.88 . 4.62 0.58 6.5395e-01 4964 1 1 1 1 56 PHE HB2 2.72 . 2.99 0.37 4.6556e-01 4964 1 1 1 1 56 PHE HB3 2.49 . 2.97 0.38 2.0653e-01 4964 1 1 1 1 56 PHE HD1 6.80 . 6.91 0.82 8.9329e-01 4964 1 1 1 1 56 PHE HD2 6.80 . 6.89 0.86 9.1665e-01 4964 1 1 1 1 56 PHE HE1 6.58 . 6.95 0.82 6.5183e-01 4964 1 1 1 1 56 PHE HE2 6.58 . 6.94 0.86 6.7550e-01 4964 1 1 1 1 56 PHE HZ 7.20 . 6.92 0.8 7.2634e-01 4964 1 1 1 1 56 PHE N 135.4 M 120.69 4.18 4.3295e-04 4964 1 1 1 1 83 ARG C 176.2 . 176.49 2.16 8.9320e-01 4964 1 1 1 1 83 ARG CA 57.4 . 56.95 2.41 8.5188e-01 4964 1 1 1 1 83 ARG CB 30.4 . 30.66 1.77 8.8322e-01 4964 1 1 1 1 83 ARG CG 26.2 . 27.31 1.65 5.0112e-01 4964 1 1 1 1 83 ARG CD 43.5 . 43.1 1.1 7.1613e-01 4964 1 1 1 1 83 ARG CZ 160.7 M 159.01 0.87 5.2073e-02 4964 1 1 1 1 83 ARG H 7.96 . 8.24 0.6 6.4074e-01 4964 1 1 1 1 83 ARG HA 4.36 . 4.27 0.44 8.3793e-01 4964 1 1 1 1 83 ARG HB2 1.87 . 1.79 0.28 7.7510e-01 4964 1 1 1 1 83 ARG HB3 2.37 . 1.78 0.28 3.5105e-02 4964 1 1 1 1 83 ARG HG2 1.41 . 1.58 0.27 5.2894e-01 4964 1 1 1 1 83 ARG HG3 1.87 . 1.58 0.27 2.8279e-01 4964 1 1 1 1 83 ARG HD2 3.22 . 3.13 0.23 6.9557e-01 4964 1 1 1 1 83 ARG HD3 3.61 . 3.13 0.22 2.9123e-02 4964 1 1 1 1 83 ARG HE 9.66 S 7.32 0.52 6.7953e-06 4964 1 1 1 1 83 ARG N 122.3 . 120.61 3.9 6.6477e-01 4964 1 1 1 1 83 ARG NE 88.2 . 89.8 12.83 9.0076e-01 4964 1 1 1 1 91 SER C 176.2 . 174.53 1.73 3.3439e-01 4964 1 1 1 1 91 SER CA 55.5 . 58.57 2.12 1.4759e-01 4964 1 1 1 1 91 SER H 8.86 . 8.29 0.62 3.5791e-01 4964 1 1 1 1 91 SER HA 4.69 . 4.51 0.43 6.7550e-01 4964 1 1 1 1 91 SER HB2 2.96 . 3.88 0.29 1.5118e-03 4964 1 1 1 1 91 SER HB3 1.16 M 3.87 0.31 2.2915e-18 4964 1 1 1 1 91 SER HG 5.40 . 5.33 1.16 9.5188e-01 4964 1 1 1 1 91 SER N 125.3 . 116.3 3.95 2.2698e-02 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 4964 1 1 1 1 36 VAL VAL 0.99 4964 1 1 1 1 56 PHE PHE 0.99 4964 1 1 1 1 83 ARG ARG 0.71 4964 1 1 1 1 83 ARG GLY 0.28 4964 1 1 1 1 91 SER LEU 0.15 4964 1 1 1 1 91 SER HIS 0.11 4964 1 1 1 1 91 SER ASP 0.1 4964 1 1 1 1 91 SER GLN 0.09 4964 1 1 1 1 91 SER LYS 0.08 4964 1 1 1 1 91 SER ARG 0.08 4964 1 1 1 1 91 SER TRP 0.06 4964 1 1 1 1 91 SER GLU 0.06 4964 1 1 1 1 91 SER TYR 0.05 4964 1 1 1 1 91 SER PHE 0.05 4964 1 1 1 1 91 SER ASN 0.04 4964 1 1 1 1 91 SER ALA 0.04 4964 1 1 1 1 91 SER SER 0.02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 4964 _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 4964 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 4964 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 4964 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 4964 _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_