data_AVS_bmrb_pdb_report_5181 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5181 _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 5181 1 1 1 1 67 ASN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5181 1 1 1 1 69 TRP Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5181 1 1 1 1 92 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5181 1 1 1 1 93 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5181 1 1 1 1 115 ARG Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5181 1 1 1 1 118 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 5181 1 1 1 1 141 ILE 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 5181 1 1 1 1 67 ASN CA 50.8 . 53.43 1.94 1.7520e-01 5181 1 1 1 1 67 ASN CB 39.6 . 38.66 1.78 5.9744e-01 5181 1 1 1 1 67 ASN H 8.708 . 8.37 0.65 6.0306e-01 5181 1 1 1 1 67 ASN HA 4.750 . 4.7 0.39 8.9799e-01 5181 1 1 1 1 67 ASN HB2 0.580 S 2.8 0.34 6.6028e-11 5181 1 1 1 1 67 ASN HB3 -0.330 M 2.78 0.34 5.8505e-20 5181 1 1 1 1 67 ASN HD21 6.830 . 7.27 0.52 3.9747e-01 5181 1 1 1 1 67 ASN HD22 8.030 . 7.2 0.52 1.1045e-01 5181 1 1 1 1 67 ASN N 116.8 . 119.13 4.42 5.9809e-01 5181 1 1 1 1 67 ASN ND2 117.4 . 112.83 2.6 7.8800e-02 5181 1 1 1 1 69 TRP C 174.3 . 176.1 1.89 3.4090e-01 5181 1 1 1 1 69 TRP CA 57.8 . 57.71 2.65 9.7291e-01 5181 1 1 1 1 69 TRP CB 25.5 . 30.16 2.19 3.3349e-02 5181 1 1 1 1 69 TRP CD1 127.5 . 126.16 1.76 4.4644e-01 5181 1 1 1 1 69 TRP CZ2 115.7 . 114.19 1.09 1.6595e-01 5181 1 1 1 1 69 TRP H 5.616 M 8.35 0.84 1.1349e-03 5181 1 1 1 1 69 TRP HA 4.091 . 4.74 0.55 2.3800e-01 5181 1 1 1 1 69 TRP HB2 3.373 . 3.22 0.36 6.7084e-01 5181 1 1 1 1 69 TRP HB3 1.693 S 3.18 0.36 3.6189e-05 5181 1 1 1 1 69 TRP HD1 6.900 . 7.16 0.34 4.4445e-01 5181 1 1 1 1 69 TRP HE1 10.170 . 10.13 0.53 9.3984e-01 5181 1 1 1 1 69 TRP HE3 7.122 . 7.17 1.03 9.6283e-01 5181 1 1 1 1 69 TRP HZ2 7.350 . 7.14 0.89 8.1347e-01 5181 1 1 1 1 69 TRP N 108.4 . 121.87 4.58 3.2710e-03 5181 1 1 1 1 69 TRP NE1 132.8 . 129.48 2.56 1.9467e-01 5181 1 1 1 1 92 ALA C 177.0 . 177.8 2.18 7.1364e-01 5181 1 1 1 1 92 ALA CA 52.3 . 53.16 2.06 6.7633e-01 5181 1 1 1 1 92 ALA CB 24.3 . 18.9 1.85 3.5125e-03 5181 1 1 1 1 92 ALA H 9.256 . 8.2 0.6 7.8408e-02 5181 1 1 1 1 92 ALA HA 6.485 M 4.26 0.42 1.1732e-07 5181 1 1 1 1 92 ALA HB 1.867 . 1.38 0.25 5.1415e-02 5181 1 1 1 1 92 ALA N 120.3 . 123.23 3.7 4.2842e-01 5181 1 1 1 1 93 ARG C 172.2 . 176.49 2.16 4.7021e-02 5181 1 1 1 1 93 ARG CA 55.5 . 56.95 2.41 5.4740e-01 5181 1 1 1 1 93 ARG CB 33.5 . 30.66 1.77 1.0860e-01 5181 1 1 1 1 93 ARG CG 26.1 . 27.31 1.65 4.6336e-01 5181 1 1 1 1 93 ARG CD 41.5 . 43.1 1.1 1.4579e-01 5181 1 1 1 1 93 ARG H 8.921 . 8.24 0.6 2.5638e-01 5181 1 1 1 1 93 ARG HA 4.869 . 4.27 0.44 1.7340e-01 5181 1 1 1 1 93 ARG HB2 1.044 . 1.79 0.28 7.7152e-03 5181 1 1 1 1 93 ARG HB3 0.818 S 1.78 0.28 5.9099e-04 5181 1 1 1 1 93 ARG HG2 0.430 S 1.58 0.27 2.0511e-05 5181 1 1 1 1 93 ARG HG3 -0.380 M 1.58 0.27 3.8922e-13 5181 1 1 1 1 93 ARG HD2 1.840 S 3.13 0.23 2.0386e-08 5181 1 1 1 1 93 ARG HD3 1.290 S 3.13 0.22 6.0814e-17 5181 1 1 1 1 93 ARG HE 6.120 . 7.32 0.52 2.1016e-02 5181 1 1 1 1 93 ARG N 119.7 . 120.61 3.9 8.1550e-01 5181 1 1 1 1 93 ARG NE 83.3 . 89.8 12.83 6.1242e-01 5181 1 1 1 1 115 ARG C 174.4 . 176.49 2.16 3.3325e-01 5181 1 1 1 1 115 ARG CA 55.1 . 56.95 2.41 4.4270e-01 5181 1 1 1 1 115 ARG CB 34.5 . 30.66 1.77 3.0045e-02 5181 1 1 1 1 115 ARG CG 23.5 . 27.31 1.65 2.0939e-02 5181 1 1 1 1 115 ARG CD 45.8 M 43.1 1.1 1.4106e-02 5181 1 1 1 1 115 ARG H 7.842 . 8.24 0.6 5.0712e-01 5181 1 1 1 1 115 ARG HA 4.490 . 4.27 0.44 6.1707e-01 5181 1 1 1 1 115 ARG HB2 2.063 . 1.79 0.28 3.2956e-01 5181 1 1 1 1 115 ARG HB3 1.009 . 1.78 0.28 5.8949e-03 5181 1 1 1 1 115 ARG HG2 1.540 . 1.58 0.27 8.8223e-01 5181 1 1 1 1 115 ARG HG3 1.100 . 1.58 0.27 7.5440e-02 5181 1 1 1 1 115 ARG HD2 3.390 . 3.13 0.23 2.5829e-01 5181 1 1 1 1 115 ARG HD3 2.980 . 3.13 0.22 4.9535e-01 5181 1 1 1 1 115 ARG HE 8.820 . 7.32 0.52 3.9189e-03 5181 1 1 1 1 115 ARG N 112.2 . 120.61 3.9 3.1052e-02 5181 1 1 1 1 115 ARG NE 85.2 . 89.8 12.83 7.1994e-01 5181 1 1 1 1 118 GLU C 174.7 . 176.93 2.11 2.9057e-01 5181 1 1 1 1 118 GLU CA 57.3 . 57.42 2.19 9.5630e-01 5181 1 1 1 1 118 GLU CB 28.2 . 30.07 1.84 3.0948e-01 5181 1 1 1 1 118 GLU CG 35.1 . 36.01 1.51 5.4674e-01 5181 1 1 1 1 118 GLU H 8.818 . 8.34 0.61 4.3327e-01 5181 1 1 1 1 118 GLU HA 2.420 S 4.26 0.43 1.8768e-05 5181 1 1 1 1 118 GLU HB2 1.350 . 2.04 0.22 1.7106e-03 5181 1 1 1 1 118 GLU HB3 1.140 S 2.04 0.23 9.1140e-05 5181 1 1 1 1 118 GLU HG2 1.100 S 2.31 0.21 8.3170e-09 5181 1 1 1 1 118 GLU HG3 0.700 M 2.31 0.21 1.7652e-14 5181 1 1 1 1 118 GLU N 127.7 . 120.68 3.68 5.6442e-02 5181 1 1 1 1 141 ILE C 172.2 . 175.82 1.95 6.3395e-02 5181 1 1 1 1 141 ILE CA 59.8 . 61.59 2.78 5.1965e-01 5181 1 1 1 1 141 ILE CB 39.7 . 38.58 2.09 5.9204e-01 5181 1 1 1 1 141 ILE CG1 25.6 . 27.65 2.32 3.7690e-01 5181 1 1 1 1 141 ILE CG2 17.9 . 17.36 1.6 7.3574e-01 5181 1 1 1 1 141 ILE CD1 15.9 . 13.41 1.91 1.9235e-01 5181 1 1 1 1 141 ILE H 9.421 . 8.26 0.71 1.0200e-01 5181 1 1 1 1 141 ILE HA 4.959 . 4.2 0.56 1.7530e-01 5181 1 1 1 1 141 ILE HB 2.860 M 1.8 0.31 6.2770e-04 5181 1 1 1 1 141 ILE HG2 0.980 . 0.8 0.29 5.3480e-01 5181 1 1 1 1 141 ILE HG12 1.130 . 1.3 0.4 6.7084e-01 5181 1 1 1 1 141 ILE HG13 0.980 . 1.24 0.4 5.1569e-01 5181 1 1 1 1 141 ILE HD1 0.660 . 0.7 0.3 8.9393e-01 5181 1 1 1 1 141 ILE N 122.7 . 121.6 4.72 8.1572e-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 5181 1 1 1 1 67 ASN ASN 0.58 5181 1 1 1 1 67 ASN ASP 0.28 5181 1 1 1 1 67 ASN LEU 0.04 5181 1 1 1 1 67 ASN PHE 0.03 5181 1 1 1 1 67 ASN TYR 0.03 5181 1 1 1 1 69 TRP TRP 0.5 5181 1 1 1 1 69 TRP HIS 0.49 5181 1 1 1 1 92 ALA LEU 0.58 5181 1 1 1 1 92 ALA LYS 0.21 5181 1 1 1 1 92 ALA MET 0.05 5181 1 1 1 1 92 ALA ARG 0.05 5181 1 1 1 1 92 ALA ALA 0.02 5181 1 1 1 1 92 ALA PRO 0.01 5181 1 1 1 1 92 ALA HIS 0.01 5181 1 1 1 1 92 ALA GLN 0.01 5181 1 1 1 1 93 ARG LYS 0.77 5181 1 1 1 1 93 ARG ARG 0.21 5181 1 1 1 1 115 ARG GLY 0.95 5181 1 1 1 1 115 ARG ALA 0.03 5181 1 1 1 1 118 GLU GLU 0.31 5181 1 1 1 1 118 GLU LYS 0.28 5181 1 1 1 1 118 GLU GLN 0.26 5181 1 1 1 1 118 GLU ILE 0.07 5181 1 1 1 1 118 GLU ARG 0.03 5181 1 1 1 1 118 GLU MET 0.01 5181 1 1 1 1 141 ILE ILE 0.99 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5181 _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 5181 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 5181 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5181 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5181 _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_