data_AVS_bmrb_pdb_report_5126 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5126 _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 5126 1 1 1 1 36 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5126 1 1 1 1 49 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HD2 > HB2" 0.9950 5126 1 1 1 1 49 ARG . . . . . . "HD3 > HB2" 0.9950 5126 1 1 1 1 49 ARG . . . . . . "HD2 > HB3" 0.9951 5126 1 1 1 1 49 ARG . . . . . . "HD3 > HB3" 0.9958 5126 1 1 1 1 49 ARG . . . . . . "HD2 > HG2" 0.9976 5126 1 1 1 1 49 ARG . . . . . . "HD3 > HG2" 0.9974 5126 1 1 1 1 49 ARG . . . . . . "HD3 > HG3" 0.9982 5126 1 1 1 1 58 TRP Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CH2 > CZ2" 0.9900 5126 1 1 1 1 87 LYS 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 5126 1 1 1 1 36 TRP C 175.021 . 176.1 1.89 5.6807e-01 5126 1 1 1 1 36 TRP CA 54.690 . 57.71 2.65 2.5444e-01 5126 1 1 1 1 36 TRP CB 30.340 . 30.16 2.19 9.3449e-01 5126 1 1 1 1 36 TRP CD1 126.150 . 126.16 1.76 9.9547e-01 5126 1 1 1 1 36 TRP CE3 121.000 . 120.38 1.5 6.7936e-01 5126 1 1 1 1 36 TRP CZ2 121.940 M 114.19 1.09 1.1597e-12 5126 1 1 1 1 36 TRP CZ3 115.610 M 121.57 1.76 7.0825e-04 5126 1 1 1 1 36 TRP CH2 124.990 . 123.75 1.34 3.5477e-01 5126 1 1 1 1 36 TRP H 7.667 . 8.35 0.84 4.1616e-01 5126 1 1 1 1 36 TRP HA 5.011 . 4.74 0.55 6.2221e-01 5126 1 1 1 1 36 TRP HB2 3.350 . 3.22 0.36 7.1802e-01 5126 1 1 1 1 36 TRP HB3 3.220 . 3.18 0.36 9.1153e-01 5126 1 1 1 1 36 TRP HD1 6.800 . 7.16 0.34 2.8968e-01 5126 1 1 1 1 36 TRP HE1 11.030 . 10.13 0.53 8.9486e-02 5126 1 1 1 1 36 TRP HE3 7.850 . 7.17 1.03 5.0913e-01 5126 1 1 1 1 36 TRP HZ2 6.840 . 7.14 0.89 7.3606e-01 5126 1 1 1 1 36 TRP HZ3 7.450 . 6.68 1.02 4.5031e-01 5126 1 1 1 1 36 TRP HH2 7.140 . 6.82 0.94 7.3354e-01 5126 1 1 1 1 36 TRP N 127.213 . 121.87 4.58 2.4337e-01 5126 1 1 1 1 36 TRP NE1 130.710 . 129.48 2.56 6.3089e-01 5126 1 1 1 1 49 ARG C 174.100 . 176.49 2.16 2.6852e-01 5126 1 1 1 1 49 ARG CA 53.210 . 56.95 2.41 1.2069e-01 5126 1 1 1 1 49 ARG CB 33.770 . 30.66 1.77 7.8907e-02 5126 1 1 1 1 49 ARG CG 24.350 . 27.31 1.65 7.2823e-02 5126 1 1 1 1 49 ARG CD 43.000 . 43.1 1.1 9.2757e-01 5126 1 1 1 1 49 ARG H 9.181 . 8.24 0.6 1.1680e-01 5126 1 1 1 1 49 ARG HA 5.838 S 4.27 0.44 3.6575e-04 5126 1 1 1 1 49 ARG HB2 0.810 S 1.79 0.28 4.6526e-04 5126 1 1 1 1 49 ARG HB3 0.750 S 1.78 0.28 2.3454e-04 5126 1 1 1 1 49 ARG HG2 0.640 S 1.58 0.27 4.9865e-04 5126 1 1 1 1 49 ARG HG3 -0.030 S 1.58 0.27 2.4770e-09 5126 1 1 1 1 49 ARG HD2 0.580 M 3.13 0.23 1.4514e-28 5126 1 1 1 1 49 ARG HD3 -0.140 M 3.13 0.22 5.6759e-50 5126 1 1 1 1 49 ARG N 122.705 . 120.61 3.9 5.9114e-01 5126 1 1 1 1 58 TRP C 177.300 . 176.1 1.89 5.2548e-01 5126 1 1 1 1 58 TRP CA 57.480 . 57.71 2.65 9.3084e-01 5126 1 1 1 1 58 TRP CB 31.410 . 30.16 2.19 5.6815e-01 5126 1 1 1 1 58 TRP CD1 129.440 . 126.16 1.76 6.2373e-02 5126 1 1 1 1 58 TRP CZ2 124.950 M 114.19 1.09 5.5298e-23 5126 1 1 1 1 58 TRP CZ3 122.640 . 121.57 1.76 5.4322e-01 5126 1 1 1 1 58 TRP CH2 119.830 . 123.75 1.34 3.4404e-03 5126 1 1 1 1 58 TRP H 8.354 . 8.35 0.84 9.9620e-01 5126 1 1 1 1 58 TRP HA 4.190 . 4.74 0.55 3.1731e-01 5126 1 1 1 1 58 TRP HB2 2.720 . 3.22 0.36 1.6487e-01 5126 1 1 1 1 58 TRP HB3 2.460 . 3.18 0.36 4.5500e-02 5126 1 1 1 1 58 TRP HD1 7.280 . 7.16 0.34 7.2413e-01 5126 1 1 1 1 58 TRP HE1 10.130 . 10.13 0.53 1.0000e+00 5126 1 1 1 1 58 TRP HZ2 6.760 . 7.14 0.89 6.6940e-01 5126 1 1 1 1 58 TRP HZ3 6.760 . 6.68 1.02 9.3749e-01 5126 1 1 1 1 58 TRP HH2 6.970 . 6.82 0.94 8.7322e-01 5126 1 1 1 1 58 TRP N 123.363 . 121.87 4.58 7.4444e-01 5126 1 1 1 1 58 TRP NE1 131.060 . 129.48 2.56 5.3711e-01 5126 1 1 1 1 87 LYS C 174.800 . 176.46 2.05 4.1808e-01 5126 1 1 1 1 87 LYS CA 54.710 . 56.84 2.25 3.4381e-01 5126 1 1 1 1 87 LYS CB 36.140 . 32.83 1.88 7.8300e-02 5126 1 1 1 1 87 LYS CG 23.620 . 24.91 1.31 3.2476e-01 5126 1 1 1 1 87 LYS CD 29.480 . 28.78 1.39 6.1454e-01 5126 1 1 1 1 87 LYS CE 42.040 . 41.78 0.98 7.9077e-01 5126 1 1 1 1 87 LYS H 8.582 . 8.22 0.64 5.7165e-01 5126 1 1 1 1 87 LYS HA 4.250 . 4.28 0.45 9.4685e-01 5126 1 1 1 1 87 LYS HB2 0.520 S 1.79 0.25 3.7743e-07 5126 1 1 1 1 87 LYS HB3 0.270 S 1.78 0.26 6.3340e-09 5126 1 1 1 1 87 LYS HG2 0.442 S 1.38 0.27 5.1262e-04 5126 1 1 1 1 87 LYS HG3 0.205 S 1.37 0.29 5.8883e-05 5126 1 1 1 1 87 LYS HD2 0.450 S 1.61 0.25 3.4841e-06 5126 1 1 1 1 87 LYS HD3 0.210 M 1.61 0.25 2.1435e-08 5126 1 1 1 1 87 LYS HE2 2.280 . 2.93 0.2 1.1541e-03 5126 1 1 1 1 87 LYS N 119.685 . 121.16 4.11 7.1968e-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 5126 1 1 1 1 36 TRP HIS 0.99 5126 1 1 1 1 49 ARG LYS 0.64 5126 1 1 1 1 49 ARG GLY 0.19 5126 1 1 1 1 49 ARG ARG 0.13 5126 1 1 1 1 49 ARG ALA 0.02 5126 1 1 1 1 58 TRP HIS 0.99 5126 1 1 1 1 87 LYS LYS 0.68 5126 1 1 1 1 87 LYS ARG 0.22 5126 1 1 1 1 87 LYS ALA 0.05 5126 1 1 1 1 87 LYS GLY 0.03 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5126 _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 5126 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 5126 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5126 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5126 _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_