data_AVS_bmrb_pdb_report_15644 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 15644 _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 15644 1 1 1 1 14 LEU Anomalous Consistent Consistent Consistent Consistent Anomalous . . 15644 1 1 1 1 34 ILE Anomalous Consistent Consistent Anomalous Consistent Consistent . . 15644 1 1 1 1 59 ASN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15644 1 1 1 1 78 CYS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 15644 1 1 1 1 90 ARG 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 15644 1 1 1 1 14 LEU C 174.104 . 176.97 2.09 1.7028e-01 15644 1 1 1 1 14 LEU CA 56.735 . 55.65 2.21 6.2346e-01 15644 1 1 1 1 14 LEU CB 38.594 . 42.37 1.86 4.2346e-02 15644 1 1 1 1 14 LEU CG 26.705 . 26.77 1.25 9.5853e-01 15644 1 1 1 1 14 LEU CD1 22.141 . 24.73 1.71 1.3002e-01 15644 1 1 1 1 14 LEU CD2 26.196 . 24.1 1.78 2.3898e-01 15644 1 1 1 1 14 LEU H 9.516 . 8.22 0.65 4.6169e-02 15644 1 1 1 1 14 LEU HA 3.743 . 4.32 0.47 2.1957e-01 15644 1 1 1 1 14 LEU HB2 1.751 . 1.63 0.34 7.2193e-01 15644 1 1 1 1 14 LEU HB3 2.050 . 1.57 0.36 1.8242e-01 15644 1 1 1 1 14 LEU HG 1.299 . 1.54 0.33 4.6521e-01 15644 1 1 1 1 14 LEU HD1 0.618 . 0.77 0.27 5.7346e-01 15644 1 1 1 1 14 LEU HD2 0.882 . 0.76 0.28 6.6304e-01 15644 1 1 1 1 14 LEU N 108.037 M 121.98 4.07 6.1299e-04 15644 1 1 1 1 34 ILE C 175.384 . 175.82 1.95 8.2308e-01 15644 1 1 1 1 34 ILE CA 62.070 . 61.59 2.78 8.6292e-01 15644 1 1 1 1 34 ILE CB 35.951 . 38.58 2.09 2.0843e-01 15644 1 1 1 1 34 ILE CG1 28.243 . 27.65 2.32 7.9826e-01 15644 1 1 1 1 34 ILE CG2 18.856 . 17.36 1.6 3.4979e-01 15644 1 1 1 1 34 ILE CD1 10.749 . 13.41 1.91 1.6356e-01 15644 1 1 1 1 34 ILE H 8.621 . 8.26 0.71 6.1114e-01 15644 1 1 1 1 34 ILE HA 4.212 . 4.2 0.56 9.8290e-01 15644 1 1 1 1 34 ILE HB 3.125 M 1.8 0.31 1.9183e-05 15644 1 1 1 1 34 ILE HG2 0.949 . 0.8 0.29 6.0740e-01 15644 1 1 1 1 34 ILE HG12 1.568 . 1.3 0.4 5.0286e-01 15644 1 1 1 1 34 ILE HG13 1.661 . 1.24 0.4 2.9257e-01 15644 1 1 1 1 34 ILE HD1 0.914 . 0.7 0.3 4.7564e-01 15644 1 1 1 1 34 ILE N 118.061 . 121.6 4.72 4.5338e-01 15644 1 1 1 1 59 ASN C 172.401 . 175.16 1.76 1.1697e-01 15644 1 1 1 1 59 ASN CA 52.980 . 53.43 1.94 8.1657e-01 15644 1 1 1 1 59 ASN CB 39.551 . 38.66 1.78 6.1668e-01 15644 1 1 1 1 59 ASN CG 173.095 M 176.61 1.33 8.2210e-03 15644 1 1 1 1 59 ASN H 7.657 . 8.37 0.65 2.7268e-01 15644 1 1 1 1 59 ASN HA 4.770 . 4.7 0.39 8.5756e-01 15644 1 1 1 1 59 ASN HB2 2.488 . 2.8 0.34 3.5880e-01 15644 1 1 1 1 59 ASN HB3 2.858 . 2.78 0.34 8.1855e-01 15644 1 1 1 1 59 ASN HD21 6.631 . 7.27 0.52 2.1913e-01 15644 1 1 1 1 59 ASN HD22 7.202 . 7.2 0.52 9.9693e-01 15644 1 1 1 1 59 ASN N 118.285 . 119.13 4.42 8.4839e-01 15644 1 1 1 1 59 ASN ND2 108.777 . 112.83 2.6 1.1903e-01 15644 1 1 1 1 78 CYS C 177.012 . 174.78 1.99 2.6203e-01 15644 1 1 1 1 78 CYS CA 67.641 M 57.43 3.41 2.7496e-03 15644 1 1 1 1 78 CYS CB 28.355 . 34.15 6.77 3.9201e-01 15644 1 1 1 1 78 CYS H 9.437 . 8.42 0.66 1.2334e-01 15644 1 1 1 1 78 CYS HA 3.876 . 4.73 0.57 1.3407e-01 15644 1 1 1 1 78 CYS HB2 3.176 . 2.95 0.43 5.9918e-01 15644 1 1 1 1 78 CYS HB3 2.677 . 2.98 0.45 5.0074e-01 15644 1 1 1 1 78 CYS N 124.827 . 119.95 4.79 3.0860e-01 15644 1 1 1 1 90 ARG C 172.606 . 176.49 2.16 7.2154e-02 15644 1 1 1 1 90 ARG CA 59.736 . 56.95 2.41 2.4767e-01 15644 1 1 1 1 90 ARG CB 30.660 . 30.66 1.77 1.0000e+00 15644 1 1 1 1 90 ARG CG 29.482 . 27.31 1.65 1.8805e-01 15644 1 1 1 1 90 ARG CD 43.560 . 43.1 1.1 6.7581e-01 15644 1 1 1 1 90 ARG CZ 156.845 M 159.01 0.87 1.2828e-02 15644 1 1 1 1 90 ARG H 7.802 . 8.24 0.6 4.6539e-01 15644 1 1 1 1 90 ARG HA 4.043 . 4.27 0.44 6.0592e-01 15644 1 1 1 1 90 ARG HB2 1.889 . 1.79 0.28 7.2366e-01 15644 1 1 1 1 90 ARG HB3 1.889 . 1.78 0.28 6.9706e-01 15644 1 1 1 1 90 ARG HG2 1.466 . 1.58 0.27 6.7286e-01 15644 1 1 1 1 90 ARG HG3 1.956 . 1.58 0.27 1.6374e-01 15644 1 1 1 1 90 ARG HD2 3.382 . 3.13 0.23 2.7323e-01 15644 1 1 1 1 90 ARG HD3 3.520 . 3.13 0.22 7.6274e-02 15644 1 1 1 1 90 ARG HE 7.619 . 7.32 0.52 5.6529e-01 15644 1 1 1 1 90 ARG N 120.860 . 120.61 3.9 9.4889e-01 15644 1 1 1 1 90 ARG NE 85.516 . 89.8 12.83 7.3845e-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 15644 1 1 1 1 14 LEU CYS 0.79 15644 1 1 1 1 14 LEU LEU 0.15 15644 1 1 1 1 14 LEU ALA 0.04 15644 1 1 1 1 34 ILE ILE 0.55 15644 1 1 1 1 34 ILE CYS 0.44 15644 1 1 1 1 59 ASN CYS 0.77 15644 1 1 1 1 59 ASN ASN 0.15 15644 1 1 1 1 59 ASN ASP 0.06 15644 1 1 1 1 78 CYS ILE 0.66 15644 1 1 1 1 78 CYS VAL 0.13 15644 1 1 1 1 78 CYS PRO 0.13 15644 1 1 1 1 78 CYS CYS 0.05 15644 1 1 1 1 90 ARG CYS 0.69 15644 1 1 1 1 90 ARG GLY 0.21 15644 1 1 1 1 90 ARG ARG 0.09 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 15644 _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 15644 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 15644 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 15644 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 15644 _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_