data_AVS_bmrb_pdb_report_50612 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 50612 _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 52 GLN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 50612 1 1 1 1 70 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 50612 1 1 1 1 76 GLN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 50612 1 1 1 1 81 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 50612 1 1 1 1 122 GLN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 50612 1 1 1 1 127 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 50612 1 1 1 1 141 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 50612 1 1 1 1 147 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 50612 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 52 GLN C 177.8181 . 176.31 1.95 4.3930e-01 50612 1 1 1 1 52 GLN CA 55.5174 . 56.57 2.14 6.2281e-01 50612 1 1 1 1 52 GLN CB 30.0157 . 29.19 1.82 6.5006e-01 50612 1 1 1 1 52 GLN CG 34.9220 . 33.76 1.11 2.9517e-01 50612 1 1 1 1 52 GLN H 8.3586 . 8.22 0.59 8.1427e-01 50612 1 1 1 1 52 GLN HA 5.0040 . 4.27 0.44 9.5280e-02 50612 1 1 1 1 52 GLN HB2 2.2568 . 2.05 0.25 4.0812e-01 50612 1 1 1 1 52 GLN HB3 2.0650 . 2.02 0.28 8.7232e-01 50612 1 1 1 1 52 GLN HG2 2.2448 . 2.32 0.27 7.8061e-01 50612 1 1 1 1 52 GLN HG3 2.4279 . 2.29 0.29 6.3442e-01 50612 1 1 1 1 52 GLN HE21 7.9700 . 7.24 0.45 1.0476e-01 50612 1 1 1 1 52 GLN HE22 6.7900 . 7.02 0.44 6.0116e-01 50612 1 1 1 1 52 GLN N 119.2943 . 119.89 3.6 8.6857e-01 50612 1 1 1 1 52 GLN NE2 85.9733 A 111.87 1.72 3.1424e-51 50612 1 1 1 1 70 ASN C 177.2988 . 175.27 1.79 2.5704e-01 50612 1 1 1 1 70 ASN CA 51.1933 . 53.54 1.88 2.1194e-01 50612 1 1 1 1 70 ASN CB 39.2973 . 38.69 1.69 7.1933e-01 50612 1 1 1 1 70 ASN H 8.7003 . 8.34 0.63 5.6739e-01 50612 1 1 1 1 70 ASN HA 4.8140 . 4.67 0.36 6.8916e-01 50612 1 1 1 1 70 ASN HB2 2.9365 . 2.81 0.31 6.8323e-01 50612 1 1 1 1 70 ASN HB3 3.1091 . 2.75 0.33 2.7651e-01 50612 1 1 1 1 70 ASN HD21 6.8670 . 7.35 0.48 3.1430e-01 50612 1 1 1 1 70 ASN HD22 7.1820 . 7.14 0.49 9.3169e-01 50612 1 1 1 1 70 ASN N 126.0461 . 118.93 4.03 7.7433e-02 50612 1 1 1 1 70 ASN ND2 83.7000 A 112.75 2.23 8.6026e-39 50612 1 1 1 1 76 GLN C 175.7154 . 176.31 1.95 7.6042e-01 50612 1 1 1 1 76 GLN CA 54.4232 . 56.57 2.14 3.1578e-01 50612 1 1 1 1 76 GLN CB 33.9000 . 29.19 1.82 9.6560e-03 50612 1 1 1 1 76 GLN CG 34.5000 . 33.76 1.11 5.0499e-01 50612 1 1 1 1 76 GLN H 8.8225 . 8.22 0.59 3.0717e-01 50612 1 1 1 1 76 GLN HA 4.9129 . 4.27 0.44 1.4398e-01 50612 1 1 1 1 76 GLN HB2 2.0660 . 2.05 0.25 9.4897e-01 50612 1 1 1 1 76 GLN HB3 2.3100 . 2.02 0.28 3.0034e-01 50612 1 1 1 1 76 GLN HG2 2.2200 . 2.32 0.27 7.1111e-01 50612 1 1 1 1 76 GLN HG3 2.2200 . 2.29 0.29 8.0926e-01 50612 1 1 1 1 76 GLN HE21 7.0370 . 7.24 0.45 6.5191e-01 50612 1 1 1 1 76 GLN HE22 6.1306 . 7.02 0.44 4.3242e-02 50612 1 1 1 1 76 GLN N 120.3330 . 119.89 3.6 9.0206e-01 50612 1 1 1 1 76 GLN NE2 83.3535 A 111.87 1.72 9.8269e-62 50612 1 1 1 1 81 ASN C 174.2903 . 175.27 1.79 5.8416e-01 50612 1 1 1 1 81 ASN CA 54.9282 . 53.54 1.88 4.6027e-01 50612 1 1 1 1 81 ASN CB 42.0754 . 38.69 1.69 4.5156e-02 50612 1 1 1 1 81 ASN H 9.7820 . 8.34 0.63 2.2086e-02 50612 1 1 1 1 81 ASN HA 4.8800 . 4.67 0.36 5.5967e-01 50612 1 1 1 1 81 ASN HB2 2.1030 . 2.81 0.31 2.2569e-02 50612 1 1 1 1 81 ASN HB3 2.9230 . 2.75 0.33 6.0011e-01 50612 1 1 1 1 81 ASN HD21 7.2042 . 7.35 0.48 7.6132e-01 50612 1 1 1 1 81 ASN HD22 6.5457 . 7.14 0.49 2.2518e-01 50612 1 1 1 1 81 ASN N 127.3313 . 118.93 4.03 3.7097e-02 50612 1 1 1 1 81 ASN ND2 80.1300 A 112.75 2.23 1.8672e-48 50612 1 1 1 1 122 GLN C 175.6346 . 176.31 1.95 7.2907e-01 50612 1 1 1 1 122 GLN CA 55.4701 . 56.57 2.14 6.0727e-01 50612 1 1 1 1 122 GLN CB 29.6405 . 29.19 1.82 8.0450e-01 50612 1 1 1 1 122 GLN CG 33.8505 . 33.76 1.11 9.3502e-01 50612 1 1 1 1 122 GLN H 8.0800 . 8.22 0.59 8.1243e-01 50612 1 1 1 1 122 GLN HA 4.3180 . 4.27 0.44 9.1313e-01 50612 1 1 1 1 122 GLN HB2 1.9280 . 2.05 0.25 6.2555e-01 50612 1 1 1 1 122 GLN HB3 2.0800 . 2.02 0.28 8.3032e-01 50612 1 1 1 1 122 GLN HG2 2.3064 . 2.32 0.27 9.5983e-01 50612 1 1 1 1 122 GLN HG3 2.3064 . 2.29 0.29 9.5490e-01 50612 1 1 1 1 122 GLN HE21 6.7950 . 7.24 0.45 3.2272e-01 50612 1 1 1 1 122 GLN HE22 7.5050 . 7.02 0.44 2.7034e-01 50612 1 1 1 1 122 GLN N 119.3615 . 119.89 3.6 8.8329e-01 50612 1 1 1 1 122 GLN NE2 85.5000 A 111.87 1.72 4.7174e-53 50612 1 1 1 1 127 ASN C 173.4020 . 175.27 1.79 2.9668e-01 50612 1 1 1 1 127 ASN CA 51.4703 . 53.54 1.88 2.7094e-01 50612 1 1 1 1 127 ASN CB 38.9209 . 38.69 1.69 8.9133e-01 50612 1 1 1 1 127 ASN H 8.3810 . 8.34 0.63 9.4811e-01 50612 1 1 1 1 127 ASN HA 4.9400 . 4.67 0.36 4.5325e-01 50612 1 1 1 1 127 ASN HB2 2.6489 . 2.81 0.31 6.0329e-01 50612 1 1 1 1 127 ASN HB3 2.7620 . 2.75 0.33 9.7099e-01 50612 1 1 1 1 127 ASN HD21 7.5850 . 7.35 0.48 6.2443e-01 50612 1 1 1 1 127 ASN HD22 6.9150 . 7.14 0.49 6.4610e-01 50612 1 1 1 1 127 ASN N 121.7810 . 118.93 4.03 4.7929e-01 50612 1 1 1 1 127 ASN ND2 85.9059 A 112.75 2.23 2.2511e-33 50612 1 1 1 1 141 ASN CA 53.2177 . 53.54 1.88 8.6388e-01 50612 1 1 1 1 141 ASN CB 38.8786 . 38.69 1.69 9.1114e-01 50612 1 1 1 1 141 ASN H 8.4930 . 8.34 0.63 8.0812e-01 50612 1 1 1 1 141 ASN HA 4.7109 . 4.67 0.36 9.0955e-01 50612 1 1 1 1 141 ASN HB2 2.7700 . 2.81 0.31 8.9733e-01 50612 1 1 1 1 141 ASN HB3 2.7700 . 2.75 0.33 9.5167e-01 50612 1 1 1 1 141 ASN HD21 7.5883 . 7.35 0.48 6.1957e-01 50612 1 1 1 1 141 ASN HD22 6.8861 . 7.14 0.49 6.0434e-01 50612 1 1 1 1 141 ASN N 121.3604 . 118.93 4.03 5.4646e-01 50612 1 1 1 1 141 ASN ND2 85.9059 A 112.75 2.23 2.2511e-33 50612 1 1 1 1 147 ASN CA 53.4511 . 53.54 1.88 9.6228e-01 50612 1 1 1 1 147 ASN CB 38.7646 . 38.69 1.69 9.6479e-01 50612 1 1 1 1 147 ASN H 8.4302 . 8.34 0.63 8.8615e-01 50612 1 1 1 1 147 ASN HA 4.6991 . 4.67 0.36 9.3557e-01 50612 1 1 1 1 147 ASN HB2 2.7700 . 2.81 0.31 8.9733e-01 50612 1 1 1 1 147 ASN HB3 2.7500 . 2.75 0.33 1.0000e+00 50612 1 1 1 1 147 ASN HD21 6.8491 . 7.35 0.48 2.9670e-01 50612 1 1 1 1 147 ASN HD22 7.5521 . 7.14 0.49 4.0034e-01 50612 1 1 1 1 147 ASN N 120.4086 . 118.93 4.03 7.1369e-01 50612 1 1 1 1 147 ASN ND2 85.6476 A 112.75 2.23 5.4933e-34 50612 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 52 GLN GLN 0.24 50612 1 1 1 1 52 GLN CYS 0.23 50612 1 1 1 1 52 GLN GLU 0.22 50612 1 1 1 1 52 GLN LYS 0.15 50612 1 1 1 1 52 GLN MET 0.12 50612 1 1 1 1 70 ASN ASN 0.6 50612 1 1 1 1 70 ASN ASP 0.19 50612 1 1 1 1 70 ASN CYS 0.07 50612 1 1 1 1 70 ASN LEU 0.04 50612 1 1 1 1 70 ASN PHE 0.03 50612 1 1 1 1 70 ASN TYR 0.03 50612 1 1 1 1 76 GLN CYS 0.54 50612 1 1 1 1 76 GLN MET 0.37 50612 1 1 1 1 76 GLN GLN 0.04 50612 1 1 1 1 76 GLN GLU 0.03 50612 1 1 1 1 81 ASN LEU 0.27 50612 1 1 1 1 81 ASN ASP 0.21 50612 1 1 1 1 81 ASN LYS 0.18 50612 1 1 1 1 81 ASN ARG 0.09 50612 1 1 1 1 81 ASN PHE 0.08 50612 1 1 1 1 81 ASN TYR 0.05 50612 1 1 1 1 81 ASN CYS 0.04 50612 1 1 1 1 81 ASN ASN 0.02 50612 1 1 1 1 122 GLN GLN 0.32 50612 1 1 1 1 122 GLN LYS 0.25 50612 1 1 1 1 122 GLN CYS 0.23 50612 1 1 1 1 122 GLN MET 0.09 50612 1 1 1 1 122 GLN GLU 0.07 50612 1 1 1 1 122 GLN ARG 0.02 50612 1 1 1 1 127 ASN ASN 0.64 50612 1 1 1 1 127 ASN ASP 0.16 50612 1 1 1 1 127 ASN CYS 0.08 50612 1 1 1 1 127 ASN PHE 0.03 50612 1 1 1 1 127 ASN LEU 0.03 50612 1 1 1 1 127 ASN TYR 0.03 50612 1 1 1 1 141 ASN ASN 0.5 50612 1 1 1 1 141 ASN ASP 0.18 50612 1 1 1 1 141 ASN CYS 0.09 50612 1 1 1 1 141 ASN PHE 0.07 50612 1 1 1 1 141 ASN TYR 0.07 50612 1 1 1 1 141 ASN LEU 0.05 50612 1 1 1 1 147 ASN ASN 0.49 50612 1 1 1 1 147 ASN ASP 0.17 50612 1 1 1 1 147 ASN CYS 0.09 50612 1 1 1 1 147 ASN TYR 0.08 50612 1 1 1 1 147 ASN PHE 0.08 50612 1 1 1 1 147 ASN LEU 0.04 50612 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 50612 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _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 50612 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 50612 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 50612 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 50612 _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_