data_AVS_bmrb_pdb_report_16053 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16053 _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 11 ARG Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 16053 1 1 1 1 35 LYS Anomalous Consistent Suspicious Anomalous Suspicious Consistent "HE2 > HB3" 0.9957 16053 1 1 1 1 35 LYS . . . . . . "HE2 > HD2" 0.9981 16053 1 1 1 1 35 LYS . . . . . . "HE2 > HD3" 0.9989 16053 1 1 1 1 43 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 16053 1 1 1 1 49 ARG Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 16053 1 1 1 1 53 PHE Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16053 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 11 ARG CA 55.972 . 56.95 2.41 6.8488e-01 16053 1 1 1 1 11 ARG CB 31.556 . 30.66 1.77 6.1271e-01 16053 1 1 1 1 11 ARG CG 26.624 . 27.31 1.65 6.7759e-01 16053 1 1 1 1 11 ARG CD 43.263 . 43.1 1.1 8.8220e-01 16053 1 1 1 1 11 ARG CZ 175.582 A 159.01 0.87 6.7902e-81 16053 1 1 1 1 11 ARG H 9.473 . 8.24 0.6 3.9879e-02 16053 1 1 1 1 11 ARG HA 4.165 . 4.27 0.44 8.1139e-01 16053 1 1 1 1 11 ARG HB2 1.061 . 1.79 0.28 9.2258e-03 16053 1 1 1 1 11 ARG HB3 1.168 . 1.78 0.28 2.8837e-02 16053 1 1 1 1 11 ARG HG2 1.060 . 1.58 0.27 5.4114e-02 16053 1 1 1 1 11 ARG HG3 1.170 . 1.58 0.27 1.2888e-01 16053 1 1 1 1 11 ARG HD2 2.857 . 3.13 0.23 2.3524e-01 16053 1 1 1 1 11 ARG HD3 2.857 . 3.13 0.22 2.1464e-01 16053 1 1 1 1 11 ARG HE 6.808 . 7.32 0.52 3.2481e-01 16053 1 1 1 1 11 ARG N 125.155 . 120.61 3.9 2.4386e-01 16053 1 1 1 1 11 ARG NE 83.444 . 89.8 12.83 6.2032e-01 16053 1 1 1 1 35 LYS C 176.245 . 176.46 2.05 9.1647e-01 16053 1 1 1 1 35 LYS CA 56.169 . 56.84 2.25 7.6553e-01 16053 1 1 1 1 35 LYS CB 30.541 . 32.83 1.88 2.2339e-01 16053 1 1 1 1 35 LYS CG 24.843 . 24.91 1.31 9.5921e-01 16053 1 1 1 1 35 LYS CD 34.560 S 28.78 1.39 3.2066e-05 16053 1 1 1 1 35 LYS CE 41.230 . 41.78 0.98 5.7464e-01 16053 1 1 1 1 35 LYS H 8.639 . 8.22 0.64 5.1267e-01 16053 1 1 1 1 35 LYS HA 4.427 . 4.28 0.45 7.4392e-01 16053 1 1 1 1 35 LYS HB2 0.888 S 1.79 0.25 3.0857e-04 16053 1 1 1 1 35 LYS HB3 1.134 . 1.78 0.26 1.2969e-02 16053 1 1 1 1 35 LYS HG2 -0.995 A 1.38 0.27 1.4141e-18 16053 1 1 1 1 35 LYS HG3 0.312 S 1.37 0.29 2.6401e-04 16053 1 1 1 1 35 LYS HD2 1.242 . 1.61 0.25 1.4102e-01 16053 1 1 1 1 35 LYS HD3 1.585 . 1.61 0.25 9.2034e-01 16053 1 1 1 1 35 LYS HE2 0.941 A 2.93 0.2 2.6517e-23 16053 1 1 1 1 35 LYS HE3 2.023 S 2.93 0.2 5.7603e-06 16053 1 1 1 1 35 LYS N 122.043 . 121.16 4.11 8.2989e-01 16053 1 1 1 1 43 ARG C 176.754 . 176.49 2.16 9.0272e-01 16053 1 1 1 1 43 ARG CA 53.812 . 56.95 2.41 1.9289e-01 16053 1 1 1 1 43 ARG CB 31.907 . 30.66 1.77 4.8111e-01 16053 1 1 1 1 43 ARG CG 28.307 . 27.31 1.65 5.4568e-01 16053 1 1 1 1 43 ARG CD 43.124 . 43.1 1.1 9.8259e-01 16053 1 1 1 1 43 ARG H 8.601 . 8.24 0.6 5.4740e-01 16053 1 1 1 1 43 ARG HA 4.540 . 4.27 0.44 5.3946e-01 16053 1 1 1 1 43 ARG HB2 -0.766 A 1.79 0.28 6.9409e-20 16053 1 1 1 1 43 ARG HB3 1.006 . 1.78 0.28 5.7048e-03 16053 1 1 1 1 43 ARG HG2 0.159 S 1.58 0.27 1.4175e-07 16053 1 1 1 1 43 ARG HG3 0.911 . 1.58 0.27 1.3220e-02 16053 1 1 1 1 43 ARG HD2 2.446 . 3.13 0.23 2.9403e-03 16053 1 1 1 1 43 ARG HD3 2.589 . 3.13 0.22 1.3929e-02 16053 1 1 1 1 43 ARG N 121.627 . 120.61 3.9 7.9427e-01 16053 1 1 1 1 49 ARG C 174.489 . 176.49 2.16 3.5424e-01 16053 1 1 1 1 49 ARG CA 55.795 . 56.95 2.41 6.3176e-01 16053 1 1 1 1 49 ARG CB 31.357 . 30.66 1.77 6.9374e-01 16053 1 1 1 1 49 ARG CG 28.139 . 27.31 1.65 6.1537e-01 16053 1 1 1 1 49 ARG CD 43.695 . 43.1 1.1 5.8857e-01 16053 1 1 1 1 49 ARG CZ 175.521 A 159.01 0.87 2.5849e-80 16053 1 1 1 1 49 ARG H 8.380 . 8.24 0.6 8.1550e-01 16053 1 1 1 1 49 ARG HA 4.593 . 4.27 0.44 4.6289e-01 16053 1 1 1 1 49 ARG HB2 1.815 . 1.79 0.28 9.2886e-01 16053 1 1 1 1 49 ARG HB3 2.104 . 1.78 0.28 2.4721e-01 16053 1 1 1 1 49 ARG HG2 1.672 . 1.58 0.27 7.3330e-01 16053 1 1 1 1 49 ARG HG3 1.783 . 1.58 0.27 4.5214e-01 16053 1 1 1 1 49 ARG HD2 3.416 . 3.13 0.23 2.1369e-01 16053 1 1 1 1 49 ARG HD3 3.416 . 3.13 0.22 1.9360e-01 16053 1 1 1 1 49 ARG HE 7.356 . 7.32 0.52 9.4481e-01 16053 1 1 1 1 49 ARG N 123.241 . 120.61 3.9 4.9992e-01 16053 1 1 1 1 49 ARG NE 84.400 . 89.8 12.83 6.7384e-01 16053 1 1 1 1 53 PHE CA 55.290 . 58.25 2.73 2.7825e-01 16053 1 1 1 1 53 PHE CB 39.081 . 39.95 2.04 6.7012e-01 16053 1 1 1 1 53 PHE CD1 134.125 A 131.38 1.38 4.6687e-02 16053 1 1 1 1 53 PHE CE1 129.849 . 130.48 1.29 6.2474e-01 16053 1 1 1 1 53 PHE CZ 127.920 . 129.11 1.68 4.7874e-01 16053 1 1 1 1 53 PHE H 9.636 . 8.42 0.74 1.0033e-01 16053 1 1 1 1 53 PHE HA 5.133 . 4.62 0.58 3.7644e-01 16053 1 1 1 1 53 PHE HB2 2.565 . 2.99 0.37 2.5070e-01 16053 1 1 1 1 53 PHE HB3 3.292 . 2.97 0.38 3.9679e-01 16053 1 1 1 1 53 PHE HD1 6.994 . 6.91 0.82 9.1841e-01 16053 1 1 1 1 53 PHE HD2 6.994 . 6.89 0.86 9.0375e-01 16053 1 1 1 1 53 PHE HE1 6.882 . 6.95 0.82 9.3391e-01 16053 1 1 1 1 53 PHE HE2 6.882 . 6.94 0.86 9.4623e-01 16053 1 1 1 1 53 PHE HZ 7.097 . 6.92 0.8 8.2490e-01 16053 1 1 1 1 53 PHE N 119.429 . 120.69 4.18 7.6290e-01 16053 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 11 ARG CYS 0.71 16053 1 1 1 1 11 ARG ASP 0.13 16053 1 1 1 1 11 ARG GLY 0.12 16053 1 1 1 1 11 ARG ASN 0.02 16053 1 1 1 1 35 LYS CYS 0.68 16053 1 1 1 1 35 LYS ARG 0.19 16053 1 1 1 1 35 LYS MET 0.11 16053 1 1 1 1 43 ARG ARG 0.37 16053 1 1 1 1 43 ARG CYS 0.31 16053 1 1 1 1 43 ARG LYS 0.23 16053 1 1 1 1 43 ARG GLY 0.07 16053 1 1 1 1 49 ARG CYS 0.68 16053 1 1 1 1 49 ARG GLY 0.2 16053 1 1 1 1 49 ARG ASP 0.09 16053 1 1 1 1 49 ARG ASN 0.01 16053 1 1 1 1 53 PHE CYS 0.47 16053 1 1 1 1 53 PHE TYR 0.29 16053 1 1 1 1 53 PHE PHE 0.22 16053 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16053 _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 16053 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16053 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16053 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16053 _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_