data_AVS_bmrb_pdb_report_7106 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 7106 _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 7106 1 1 1 1 8 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 7106 1 1 1 1 54 LYS Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HG3" 1.0000 7106 1 1 1 1 54 LYS . . . . . . "HA > HE2" 0.9935 7106 1 1 1 1 54 LYS . . . . . . "HA > HE3" 0.9935 7106 1 1 1 1 54 LYS . . . . . . "HE2 > HG3" 0.9987 7106 1 1 1 1 54 LYS . . . . . . "HE3 > HG3" 0.9993 7106 1 1 1 1 120 PHE Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HB2" 0.9952 7106 1 1 1 1 120 PHE . . . . . . "HA > HB3" 0.9955 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 7106 1 1 1 1 8 ALA C 181.123 . 177.8 2.18 1.2743e-01 7106 1 1 1 1 8 ALA CA 52.745 . 53.16 2.06 8.4034e-01 7106 1 1 1 1 8 ALA CB 16.303 . 18.9 1.85 1.6038e-01 7106 1 1 1 1 8 ALA H 7.360 . 8.2 0.6 1.6151e-01 7106 1 1 1 1 8 ALA HA 1.905 M 4.26 0.42 2.0569e-08 7106 1 1 1 1 8 ALA HB 0.485 S 1.38 0.25 3.4359e-04 7106 1 1 1 1 8 ALA N 120.583 . 123.23 3.7 4.7436e-01 7106 1 1 1 1 54 LYS C 175.915 . 176.46 2.05 7.9035e-01 7106 1 1 1 1 54 LYS CA 54.805 . 56.84 2.25 3.6576e-01 7106 1 1 1 1 54 LYS CB 33.658 . 32.83 1.88 6.5963e-01 7106 1 1 1 1 54 LYS CG 23.847 . 24.91 1.31 4.1711e-01 7106 1 1 1 1 54 LYS CD 28.405 . 28.78 1.39 7.8733e-01 7106 1 1 1 1 54 LYS CE 41.480 . 41.78 0.98 7.5951e-01 7106 1 1 1 1 54 LYS H 8.493 . 8.22 0.64 6.6970e-01 7106 1 1 1 1 54 LYS HA 2.346 S 4.28 0.45 1.7252e-05 7106 1 1 1 1 54 LYS HB2 1.679 . 1.79 0.25 6.5704e-01 7106 1 1 1 1 54 LYS HB3 1.679 . 1.78 0.26 6.9767e-01 7106 1 1 1 1 54 LYS HG2 1.399 . 1.38 0.27 9.4390e-01 7106 1 1 1 1 54 LYS HG3 4.177 M 1.37 0.29 3.6920e-22 7106 1 1 1 1 54 LYS HD2 1.593 . 1.61 0.25 9.4579e-01 7106 1 1 1 1 54 LYS HD3 1.593 . 1.61 0.25 9.4579e-01 7106 1 1 1 1 54 LYS HE2 2.916 . 2.93 0.2 9.4419e-01 7106 1 1 1 1 54 LYS HE3 2.916 . 2.93 0.2 9.4419e-01 7106 1 1 1 1 54 LYS N 122.735 . 121.16 4.11 7.0156e-01 7106 1 1 1 1 120 PHE C 177.781 . 175.49 2.13 2.8211e-01 7106 1 1 1 1 120 PHE CA 59.883 . 58.25 2.73 5.4973e-01 7106 1 1 1 1 120 PHE CB 37.844 . 39.95 2.04 3.0191e-01 7106 1 1 1 1 120 PHE CE1 130.834 . 130.48 1.29 7.8376e-01 7106 1 1 1 1 120 PHE CE2 130.834 . 130.6 0.97 8.0937e-01 7106 1 1 1 1 120 PHE CZ 127.614 . 129.11 1.68 3.7321e-01 7106 1 1 1 1 120 PHE H 8.583 . 8.42 0.74 8.2566e-01 7106 1 1 1 1 120 PHE HA 2.651 M 4.62 0.58 6.8672e-04 7106 1 1 1 1 120 PHE HB2 2.890 . 2.99 0.37 7.8695e-01 7106 1 1 1 1 120 PHE HB3 3.261 . 2.97 0.38 4.4380e-01 7106 1 1 1 1 120 PHE HE1 7.129 . 6.95 0.82 8.2720e-01 7106 1 1 1 1 120 PHE HE2 7.129 . 6.94 0.86 8.2605e-01 7106 1 1 1 1 120 PHE HZ 7.241 . 6.92 0.8 6.8824e-01 7106 1 1 1 1 120 PHE N 124.487 . 120.69 4.18 3.6368e-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 7106 1 1 1 1 8 ALA ALA 0.51 7106 1 1 1 1 8 ALA MET 0.46 7106 1 1 1 1 8 ALA CYS 0.01 7106 1 1 1 1 54 LYS LYS 0.46 7106 1 1 1 1 54 LYS CYS 0.39 7106 1 1 1 1 54 LYS ARG 0.09 7106 1 1 1 1 54 LYS MET 0.02 7106 1 1 1 1 54 LYS ALA 0.01 7106 1 1 1 1 120 PHE PHE 0.36 7106 1 1 1 1 120 PHE CYS 0.35 7106 1 1 1 1 120 PHE TYR 0.27 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 7106 _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 7106 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 7106 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 7106 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 7106 _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_