data_AVS_bmrb_pdb_report_5897 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5897 _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 5897 1 1 1 1 68 THR Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 5897 1 1 1 1 81 LEU Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 5897 1 1 1 1 83 PHE Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 5897 1 1 1 1 117 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5897 1 1 1 1 119 GLN Anomalous Consistent Consistent Anomalous Consistent Indeterminable . . 5897 1 1 1 1 121 THR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5897 1 1 1 1 143 TRP Anomalous Consistent Suspicious Consistent Anomalous Consistent "CE3 > CA" 1.0000 5897 1 1 1 1 150 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 5897 1 1 1 1 68 THR C 177.4242 . 174.6 1.8 1.1665e-01 5897 1 1 1 1 68 THR CA 66.1860 . 62.15 2.72 1.3786e-01 5897 1 1 1 1 68 THR CB 69.0770 . 69.64 1.7 7.4051e-01 5897 1 1 1 1 68 THR H 4.5021 M 8.27 0.62 1.2225e-09 5897 1 1 1 1 68 THR HB 4.5021 . 4.17 0.37 3.6942e-01 5897 1 1 1 1 81 LEU CA 55.0337 . 55.65 2.21 7.8035e-01 5897 1 1 1 1 81 LEU CB 41.6570 . 42.37 1.86 7.0147e-01 5897 1 1 1 1 81 LEU CD1 25.2450 . 24.73 1.71 7.6328e-01 5897 1 1 1 1 81 LEU CD2 22.8750 . 24.1 1.78 4.9133e-01 5897 1 1 1 1 81 LEU H 3.8807 M 8.22 0.65 2.4581e-11 5897 1 1 1 1 81 LEU HA 3.8807 . 4.32 0.47 3.4995e-01 5897 1 1 1 1 81 LEU HB2 1.6023 . 1.63 0.34 9.3507e-01 5897 1 1 1 1 81 LEU HB3 1.1612 . 1.57 0.36 2.5614e-01 5897 1 1 1 1 81 LEU HD1 0.6664 . 0.77 0.27 7.0120e-01 5897 1 1 1 1 81 LEU HD2 0.3557 . 0.76 0.28 1.4876e-01 5897 1 1 1 1 83 PHE CA 61.7960 . 58.25 2.73 1.9398e-01 5897 1 1 1 1 83 PHE CB 39.4890 . 39.95 2.04 8.2122e-01 5897 1 1 1 1 83 PHE CD1 131.3500 . 131.38 1.38 9.8266e-01 5897 1 1 1 1 83 PHE CD2 131.3500 . 131.33 1.48 9.8922e-01 5897 1 1 1 1 83 PHE CE1 132.5890 . 130.48 1.29 1.0207e-01 5897 1 1 1 1 83 PHE CE2 132.5890 . 130.6 0.97 4.0314e-02 5897 1 1 1 1 83 PHE H 4.0610 M 8.42 0.74 3.8493e-09 5897 1 1 1 1 83 PHE HA 4.0610 . 4.62 0.58 3.3515e-01 5897 1 1 1 1 83 PHE HB2 3.0130 . 2.99 0.37 9.5043e-01 5897 1 1 1 1 83 PHE HD1 7.4760 . 6.91 0.82 4.9004e-01 5897 1 1 1 1 83 PHE HD2 7.4760 . 6.89 0.86 4.9562e-01 5897 1 1 1 1 83 PHE HE1 7.5380 . 6.95 0.82 4.7333e-01 5897 1 1 1 1 83 PHE HE2 7.5380 . 6.94 0.86 4.8684e-01 5897 1 1 1 1 117 CYS C 180.7160 M 174.78 1.99 2.8552e-03 5897 1 1 1 1 117 CYS CA 59.8750 . 57.43 3.41 4.7337e-01 5897 1 1 1 1 117 CYS CB 26.7550 . 34.15 6.77 2.7469e-01 5897 1 1 1 1 117 CYS H 7.7750 . 8.42 0.66 3.2843e-01 5897 1 1 1 1 117 CYS HA 4.4330 . 4.73 0.57 6.0233e-01 5897 1 1 1 1 117 CYS HB2 2.9030 . 2.95 0.43 9.1296e-01 5897 1 1 1 1 117 CYS HB3 2.5530 . 2.98 0.45 3.4268e-01 5897 1 1 1 1 117 CYS N 114.4030 . 119.95 4.79 2.4685e-01 5897 1 1 1 1 119 GLN C 178.1437 . 176.39 1.96 3.7092e-01 5897 1 1 1 1 119 GLN CA 56.6000 . 56.62 2.19 9.9271e-01 5897 1 1 1 1 119 GLN CG 33.3110 . 33.72 1.1 7.1003e-01 5897 1 1 1 1 119 GLN H 4.2440 M 8.22 0.62 1.4277e-10 5897 1 1 1 1 119 GLN HA 4.2440 . 4.28 0.44 9.3479e-01 5897 1 1 1 1 121 THR C 182.0880 M 174.6 1.8 3.1825e-05 5897 1 1 1 1 121 THR CA 61.0210 . 62.15 2.72 6.7809e-01 5897 1 1 1 1 121 THR CB 69.3170 . 69.64 1.7 8.4931e-01 5897 1 1 1 1 121 THR CG2 22.5880 . 21.44 1.39 4.0886e-01 5897 1 1 1 1 121 THR H 7.7280 . 8.27 0.62 3.8201e-01 5897 1 1 1 1 121 THR HA 4.2820 . 4.48 0.5 6.9210e-01 5897 1 1 1 1 121 THR HB 3.9350 . 4.17 0.37 5.2534e-01 5897 1 1 1 1 121 THR HG2 1.1810 . 1.16 0.28 9.4021e-01 5897 1 1 1 1 121 THR N 121.9820 . 115.7 5.05 2.1351e-01 5897 1 1 1 1 143 TRP C 175.9650 . 176.1 1.89 9.4306e-01 5897 1 1 1 1 143 TRP CA 62.4000 . 57.71 2.65 7.6759e-02 5897 1 1 1 1 143 TRP CB 27.8710 . 30.16 2.19 2.9593e-01 5897 1 1 1 1 143 TRP CD1 126.8800 . 126.16 1.76 6.8247e-01 5897 1 1 1 1 143 TRP CE3 40.1390 M 120.38 1.5 0.0000e+00 5897 1 1 1 1 143 TRP CZ2 113.8450 . 114.19 1.09 7.5161e-01 5897 1 1 1 1 143 TRP CZ3 120.9470 . 121.57 1.76 7.2336e-01 5897 1 1 1 1 143 TRP CH2 123.3720 . 123.75 1.34 7.7787e-01 5897 1 1 1 1 143 TRP H 8.6560 . 8.35 0.84 7.1564e-01 5897 1 1 1 1 143 TRP HA 4.1030 . 4.74 0.55 2.4679e-01 5897 1 1 1 1 143 TRP HB2 3.4240 . 3.22 0.36 5.7094e-01 5897 1 1 1 1 143 TRP HB3 3.1800 . 3.18 0.36 1.0000e+00 5897 1 1 1 1 143 TRP HD1 7.2430 . 7.16 0.34 8.0714e-01 5897 1 1 1 1 143 TRP HE1 10.1897 . 10.13 0.53 9.1032e-01 5897 1 1 1 1 143 TRP HE3 7.0830 . 7.17 1.03 9.3269e-01 5897 1 1 1 1 143 TRP HZ2 7.1840 . 7.14 0.89 9.6057e-01 5897 1 1 1 1 143 TRP HZ3 6.5180 . 6.68 1.02 8.7381e-01 5897 1 1 1 1 143 TRP HH2 6.7730 . 6.82 0.94 9.6012e-01 5897 1 1 1 1 143 TRP N 130.7270 . 121.87 4.58 5.3133e-02 5897 1 1 1 1 143 TRP NE1 130.7270 . 129.48 2.56 6.2618e-01 5897 1 1 1 1 150 TRP CA 60.0920 . 57.71 2.65 3.6872e-01 5897 1 1 1 1 150 TRP CB 30.1790 . 30.16 2.19 9.9308e-01 5897 1 1 1 1 150 TRP CD1 117.8720 M 126.16 1.76 2.4882e-06 5897 1 1 1 1 150 TRP CE3 121.1201 . 120.38 1.5 6.2173e-01 5897 1 1 1 1 150 TRP CZ2 114.7250 . 114.19 1.09 6.2355e-01 5897 1 1 1 1 150 TRP CZ3 120.9550 . 121.57 1.76 7.2676e-01 5897 1 1 1 1 150 TRP CH2 124.1460 . 123.75 1.34 7.6759e-01 5897 1 1 1 1 150 TRP H 8.0580 . 8.35 0.84 7.2813e-01 5897 1 1 1 1 150 TRP HA 4.2340 . 4.74 0.55 3.5757e-01 5897 1 1 1 1 150 TRP HB2 3.1770 . 3.22 0.36 9.0492e-01 5897 1 1 1 1 150 TRP HB3 3.0060 . 3.18 0.36 6.2886e-01 5897 1 1 1 1 150 TRP HD1 7.2119 . 7.16 0.34 8.7868e-01 5897 1 1 1 1 150 TRP HE1 10.0122 . 10.13 0.53 8.2411e-01 5897 1 1 1 1 150 TRP HE3 7.7655 . 7.17 1.03 5.6316e-01 5897 1 1 1 1 150 TRP HZ2 7.5700 . 7.14 0.89 6.2899e-01 5897 1 1 1 1 150 TRP HZ3 6.7360 . 6.68 1.02 9.5622e-01 5897 1 1 1 1 150 TRP HH2 6.9500 . 6.82 0.94 8.9001e-01 5897 1 1 1 1 150 TRP N 128.6910 . 121.87 4.58 1.3641e-01 5897 1 1 1 1 150 TRP NE1 128.6910 . 129.48 2.56 7.5793e-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 5897 1 1 1 1 68 THR THR 0.99 5897 1 1 1 1 81 LEU LEU 0.65 5897 1 1 1 1 81 LEU CYS 0.29 5897 1 1 1 1 81 LEU ALA 0.04 5897 1 1 1 1 83 PHE PHE 0.4 5897 1 1 1 1 83 PHE TYR 0.32 5897 1 1 1 1 83 PHE CYS 0.26 5897 1 1 1 1 117 CYS ILE 0.3 5897 1 1 1 1 117 CYS ARG 0.17 5897 1 1 1 1 117 CYS CYS 0.16 5897 1 1 1 1 117 CYS TRP 0.08 5897 1 1 1 1 117 CYS GLN 0.06 5897 1 1 1 1 117 CYS LEU 0.06 5897 1 1 1 1 117 CYS HIS 0.04 5897 1 1 1 1 117 CYS PRO 0.04 5897 1 1 1 1 117 CYS GLU 0.04 5897 1 1 1 1 119 GLN MET 0.23 5897 1 1 1 1 119 GLN CYS 0.22 5897 1 1 1 1 119 GLN GLN 0.22 5897 1 1 1 1 119 GLN TRP 0.07 5897 1 1 1 1 119 GLN ARG 0.07 5897 1 1 1 1 119 GLN HIS 0.06 5897 1 1 1 1 119 GLN GLU 0.04 5897 1 1 1 1 119 GLN VAL 0.03 5897 1 1 1 1 121 THR THR 0.85 5897 1 1 1 1 121 THR CYS 0.13 5897 1 1 1 1 143 TRP TRP 0.71 5897 1 1 1 1 143 TRP CYS 0.27 5897 1 1 1 1 150 TRP CYS 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5897 _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 5897 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 5897 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5897 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5897 _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_