data_AVS_bmrb_pdb_report_15109 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15109 _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 15109 1 1 1 1 19 ARG Anomalous Consistent Suspicious Anomalous Consistent Consistent "HA > HD2" 0.9912 15109 1 1 1 1 56 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15109 1 1 1 1 57 VAL 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 15109 1 1 1 1 19 ARG C 178.147 . 176.49 2.16 4.4300e-01 15109 1 1 1 1 19 ARG CA 58.274 . 56.95 2.41 5.8275e-01 15109 1 1 1 1 19 ARG CB 29.161 . 30.66 1.77 3.9706e-01 15109 1 1 1 1 19 ARG CG 25.773 . 27.31 1.65 3.5159e-01 15109 1 1 1 1 19 ARG CD 43.526 . 43.1 1.1 6.9855e-01 15109 1 1 1 1 19 ARG H 7.623 . 8.24 0.6 3.0379e-01 15109 1 1 1 1 19 ARG HA 2.515 S 4.27 0.44 6.6454e-05 15109 1 1 1 1 19 ARG HB2 1.030 . 1.79 0.28 6.6419e-03 15109 1 1 1 1 19 ARG HB3 -0.138 M 1.78 0.28 7.3850e-12 15109 1 1 1 1 19 ARG HG2 0.661 S 1.58 0.27 6.6479e-04 15109 1 1 1 1 19 ARG HG3 0.661 S 1.58 0.27 6.6479e-04 15109 1 1 1 1 19 ARG HD2 2.665 . 3.13 0.23 4.3203e-02 15109 1 1 1 1 19 ARG HD3 2.421 . 3.13 0.22 1.2698e-03 15109 1 1 1 1 19 ARG N 119.148 . 120.61 3.9 7.0776e-01 15109 1 1 1 1 56 GLN C 174.034 . 176.39 1.96 2.2935e-01 15109 1 1 1 1 56 GLN CA 55.555 . 56.62 2.19 6.2675e-01 15109 1 1 1 1 56 GLN CB 27.972 . 29.1 1.97 5.6692e-01 15109 1 1 1 1 56 GLN CG 35.179 . 33.72 1.1 1.8472e-01 15109 1 1 1 1 56 GLN H 8.812 . 8.22 0.62 3.3966e-01 15109 1 1 1 1 56 GLN HA 3.454 . 4.28 0.44 6.0481e-02 15109 1 1 1 1 56 GLN HB2 1.270 . 2.05 0.28 5.3410e-03 15109 1 1 1 1 56 GLN HB3 -1.231 M 2.04 0.29 1.6604e-29 15109 1 1 1 1 56 GLN HG2 0.960 S 2.32 0.29 2.7367e-06 15109 1 1 1 1 56 GLN HG3 0.351 S 2.32 0.29 1.1240e-11 15109 1 1 1 1 56 GLN HE21 6.506 . 7.17 0.46 1.4889e-01 15109 1 1 1 1 56 GLN HE22 7.194 . 7.07 0.49 8.0022e-01 15109 1 1 1 1 56 GLN N 129.002 . 119.92 4.01 2.3523e-02 15109 1 1 1 1 56 GLN NE2 113.009 . 111.81 2.2 5.8575e-01 15109 1 1 1 1 57 VAL C 173.619 . 175.69 2.03 3.0764e-01 15109 1 1 1 1 57 VAL CA 59.299 . 62.48 3.04 2.9538e-01 15109 1 1 1 1 57 VAL CB 36.490 . 32.66 1.91 4.4938e-02 15109 1 1 1 1 57 VAL CG1 18.614 . 21.38 1.53 7.0631e-02 15109 1 1 1 1 57 VAL CG2 22.521 . 21.31 1.76 4.9141e-01 15109 1 1 1 1 57 VAL H 7.402 . 8.29 0.71 2.1104e-01 15109 1 1 1 1 57 VAL HA 4.162 . 4.16 0.57 9.9720e-01 15109 1 1 1 1 57 VAL HB 1.067 . 1.99 0.33 5.1584e-03 15109 1 1 1 1 57 VAL HG1 -1.287 M 0.84 0.27 3.3325e-15 15109 1 1 1 1 57 VAL HG2 0.489 . 0.83 0.29 2.3965e-01 15109 1 1 1 1 57 VAL N 129.395 . 121.02 4.96 9.1314e-02 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 15109 1 1 1 1 19 ARG ARG 0.63 15109 1 1 1 1 19 ARG LEU 0.18 15109 1 1 1 1 19 ARG GLY 0.17 15109 1 1 1 1 56 GLN GLN 0.43 15109 1 1 1 1 56 GLN GLU 0.43 15109 1 1 1 1 56 GLN ARG 0.06 15109 1 1 1 1 56 GLN ILE 0.05 15109 1 1 1 1 56 GLN MET 0.02 15109 1 1 1 1 57 VAL ILE 0.62 15109 1 1 1 1 57 VAL VAL 0.31 15109 1 1 1 1 57 VAL ALA 0.05 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15109 _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 15109 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 15109 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15109 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15109 _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_