data_AVS_bmrb_pdb_report_11247 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11247 _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 21 ARG Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11247 1 1 1 1 32 LEU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11247 1 1 1 1 68 GLN Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11247 1 1 1 1 79 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 11247 1 1 1 1 119 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11247 1 1 1 1 126 GLU Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11247 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 21 ARG C 175.383 . 176.49 2.16 6.0830e-01 11247 1 1 1 1 21 ARG CA 54.793 . 56.95 2.41 3.7078e-01 11247 1 1 1 1 21 ARG CB 31.205 . 30.66 1.77 7.5815e-01 11247 1 1 1 1 21 ARG CG 25.422 . 27.31 1.65 2.5252e-01 11247 1 1 1 1 21 ARG CD 43.983 . 43.1 1.1 4.2213e-01 11247 1 1 1 1 21 ARG H 9.054 . 8.24 0.6 1.7489e-01 11247 1 1 1 1 21 ARG HA 2.825 . 4.27 0.44 1.0231e-03 11247 1 1 1 1 21 ARG HB2 1.365 . 1.79 0.28 1.2905e-01 11247 1 1 1 1 21 ARG HB3 0.408 S 1.78 0.28 9.5837e-07 11247 1 1 1 1 21 ARG HG2 0.347 S 1.58 0.27 4.9554e-06 11247 1 1 1 1 21 ARG HG3 -0.260 A 1.58 0.27 9.4385e-12 11247 1 1 1 1 21 ARG HD2 2.737 . 3.13 0.23 8.7507e-02 11247 1 1 1 1 21 ARG HD3 2.500 . 3.13 0.22 4.1881e-03 11247 1 1 1 1 21 ARG HE 7.073 . 7.32 0.52 6.3479e-01 11247 1 1 1 1 21 ARG N 127.091 . 120.61 3.9 9.6554e-02 11247 1 1 1 1 21 ARG NE 84.067 . 89.8 12.83 6.5499e-01 11247 1 1 1 1 32 LEU C 173.090 . 176.97 2.09 6.3388e-02 11247 1 1 1 1 32 LEU CA 52.537 . 55.65 2.21 1.5895e-01 11247 1 1 1 1 32 LEU CB 36.610 . 42.37 1.86 1.9564e-03 11247 1 1 1 1 32 LEU CG 25.903 . 26.77 1.25 4.8793e-01 11247 1 1 1 1 32 LEU CD1 24.156 . 24.73 1.71 7.3712e-01 11247 1 1 1 1 32 LEU CD2 22.914 . 24.1 1.78 5.0522e-01 11247 1 1 1 1 32 LEU H 7.602 . 8.22 0.65 3.4172e-01 11247 1 1 1 1 32 LEU HA 4.057 . 4.32 0.47 5.7577e-01 11247 1 1 1 1 32 LEU HB2 0.848 . 1.63 0.34 2.1448e-02 11247 1 1 1 1 32 LEU HB3 -1.255 A 1.57 0.36 4.2535e-15 11247 1 1 1 1 32 LEU HG 0.904 . 1.54 0.33 5.3946e-02 11247 1 1 1 1 32 LEU HD11 -0.011 . 0.77 0.27 3.8208e-03 11247 1 1 1 1 32 LEU HD12 -0.011 . 0.77 0.27 3.8208e-03 11247 1 1 1 1 32 LEU HD13 -0.011 . 0.77 0.27 3.8208e-03 11247 1 1 1 1 32 LEU HD21 0.208 . 0.76 0.28 4.8675e-02 11247 1 1 1 1 32 LEU HD22 0.208 . 0.76 0.28 4.8675e-02 11247 1 1 1 1 32 LEU HD23 0.208 . 0.76 0.28 4.8675e-02 11247 1 1 1 1 32 LEU N 128.239 . 121.98 4.07 1.2409e-01 11247 1 1 1 1 68 GLN C 176.221 . 176.39 1.96 9.3129e-01 11247 1 1 1 1 68 GLN CA 54.882 . 56.62 2.19 4.2742e-01 11247 1 1 1 1 68 GLN CB 30.315 . 29.1 1.97 5.3740e-01 11247 1 1 1 1 68 GLN CG 32.486 . 33.72 1.1 2.6194e-01 11247 1 1 1 1 68 GLN H 8.782 . 8.22 0.62 3.6470e-01 11247 1 1 1 1 68 GLN HA 4.365 . 4.28 0.44 8.4682e-01 11247 1 1 1 1 68 GLN HB2 1.252 . 2.05 0.28 4.3719e-03 11247 1 1 1 1 68 GLN HB3 1.252 . 2.04 0.29 6.5829e-03 11247 1 1 1 1 68 GLN HG2 0.278 S 2.32 0.29 1.9035e-12 11247 1 1 1 1 68 GLN HG3 -0.549 A 2.32 0.29 4.4598e-23 11247 1 1 1 1 68 GLN HE21 7.546 . 7.17 0.46 4.1371e-01 11247 1 1 1 1 68 GLN HE22 6.807 . 7.07 0.49 5.9145e-01 11247 1 1 1 1 68 GLN N 126.067 . 119.92 4.01 1.2530e-01 11247 1 1 1 1 68 GLN NE2 114.341 . 111.81 2.2 2.4996e-01 11247 1 1 1 1 79 ASN C 174.135 . 175.16 1.76 5.6031e-01 11247 1 1 1 1 79 ASN CA 51.962 . 53.43 1.94 4.4923e-01 11247 1 1 1 1 79 ASN CB 36.950 . 38.66 1.78 3.3672e-01 11247 1 1 1 1 79 ASN H 8.664 . 8.37 0.65 6.5105e-01 11247 1 1 1 1 79 ASN HA 5.005 . 4.7 0.39 4.3418e-01 11247 1 1 1 1 79 ASN HB2 3.015 . 2.8 0.34 5.2716e-01 11247 1 1 1 1 79 ASN HB3 1.899 . 2.78 0.34 9.5648e-03 11247 1 1 1 1 79 ASN HD21 7.075 . 7.27 0.52 7.0766e-01 11247 1 1 1 1 79 ASN HD22 6.519 . 7.2 0.52 1.9033e-01 11247 1 1 1 1 79 ASN N 132.811 A 119.13 4.42 1.9665e-03 11247 1 1 1 1 79 ASN ND2 109.406 . 112.83 2.6 1.8786e-01 11247 1 1 1 1 119 GLU C 176.421 . 176.93 2.11 8.0938e-01 11247 1 1 1 1 119 GLU CA 59.276 . 57.42 2.19 3.9672e-01 11247 1 1 1 1 119 GLU CB 29.822 . 30.07 1.84 8.9278e-01 11247 1 1 1 1 119 GLU CG 34.703 . 36.01 1.51 3.8673e-01 11247 1 1 1 1 119 GLU H 8.282 . 8.34 0.61 9.2425e-01 11247 1 1 1 1 119 GLU HA 3.601 . 4.26 0.43 1.2538e-01 11247 1 1 1 1 119 GLU HB2 1.775 . 2.04 0.22 2.2838e-01 11247 1 1 1 1 119 GLU HB3 1.584 . 2.04 0.23 4.7411e-02 11247 1 1 1 1 119 GLU HG2 1.697 . 2.31 0.21 3.5110e-03 11247 1 1 1 1 119 GLU HG3 0.883 A 2.31 0.21 1.0813e-11 11247 1 1 1 1 119 GLU N 122.551 . 120.68 3.68 6.1116e-01 11247 1 1 1 1 126 GLU C 175.422 . 176.93 2.11 4.7480e-01 11247 1 1 1 1 126 GLU CA 54.658 . 57.42 2.19 2.0724e-01 11247 1 1 1 1 126 GLU CB 30.605 . 30.07 1.84 7.7123e-01 11247 1 1 1 1 126 GLU CG 36.227 . 36.01 1.51 8.8573e-01 11247 1 1 1 1 126 GLU H 7.849 . 8.34 0.61 4.2087e-01 11247 1 1 1 1 126 GLU HA 4.490 . 4.26 0.43 5.9273e-01 11247 1 1 1 1 126 GLU HB2 1.324 . 2.04 0.22 1.1357e-03 11247 1 1 1 1 126 GLU HB3 -0.058 A 2.04 0.23 7.3928e-20 11247 1 1 1 1 126 GLU HG2 1.163 S 2.31 0.21 4.7105e-08 11247 1 1 1 1 126 GLU HG3 1.009 A 2.31 0.21 5.8197e-10 11247 1 1 1 1 126 GLU N 128.677 . 120.68 3.68 2.9773e-02 11247 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 21 ARG CYS 0.38 11247 1 1 1 1 21 ARG ARG 0.33 11247 1 1 1 1 21 ARG GLY 0.19 11247 1 1 1 1 21 ARG LYS 0.08 11247 1 1 1 1 32 LEU CYS 0.73 11247 1 1 1 1 32 LEU ALA 0.2 11247 1 1 1 1 32 LEU LEU 0.06 11247 1 1 1 1 68 GLN CYS 0.27 11247 1 1 1 1 68 GLN MET 0.23 11247 1 1 1 1 68 GLN LYS 0.21 11247 1 1 1 1 68 GLN GLN 0.19 11247 1 1 1 1 68 GLN ARG 0.06 11247 1 1 1 1 68 GLN GLU 0.02 11247 1 1 1 1 79 ASN ASN 0.51 11247 1 1 1 1 79 ASN CYS 0.27 11247 1 1 1 1 79 ASN TYR 0.04 11247 1 1 1 1 79 ASN MET 0.04 11247 1 1 1 1 79 ASN ASP 0.04 11247 1 1 1 1 79 ASN GLU 0.03 11247 1 1 1 1 79 ASN PHE 0.02 11247 1 1 1 1 119 GLU CYS 0.29 11247 1 1 1 1 119 GLU GLU 0.23 11247 1 1 1 1 119 GLU GLN 0.17 11247 1 1 1 1 119 GLU LYS 0.15 11247 1 1 1 1 119 GLU MET 0.06 11247 1 1 1 1 119 GLU ILE 0.05 11247 1 1 1 1 119 GLU ARG 0.01 11247 1 1 1 1 126 GLU CYS 0.36 11247 1 1 1 1 126 GLU GLU 0.34 11247 1 1 1 1 126 GLU MET 0.16 11247 1 1 1 1 126 GLU LYS 0.06 11247 1 1 1 1 126 GLU GLN 0.04 11247 1 1 1 1 126 GLU ILE 0.01 11247 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11247 _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.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 11247 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11247 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11247 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11247 _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_