data_AVS_bmrb_pdb_report_11102 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11102 _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 36 ASN Anomalous Consistent Consistent Consistent Consistent Anomalous . . 11102 1 1 1 1 54 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11102 1 1 1 1 59 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11102 1 1 1 1 105 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11102 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 36 ASN C 175.498 . 175.16 1.76 8.4771e-01 11102 1 1 1 1 36 ASN CA 51.754 . 53.43 1.94 3.8763e-01 11102 1 1 1 1 36 ASN CB 39.118 . 38.66 1.78 7.9694e-01 11102 1 1 1 1 36 ASN H 7.369 . 8.37 0.65 1.2356e-01 11102 1 1 1 1 36 ASN HA 5.311 . 4.7 0.39 1.1719e-01 11102 1 1 1 1 36 ASN HB2 3.410 . 2.8 0.34 7.2795e-02 11102 1 1 1 1 36 ASN HB3 2.425 . 2.78 0.34 2.9643e-01 11102 1 1 1 1 36 ASN HD21 7.714 . 7.27 0.52 3.9319e-01 11102 1 1 1 1 36 ASN HD22 6.092 . 7.2 0.52 3.3108e-02 11102 1 1 1 1 36 ASN N 114.662 . 119.13 4.42 3.1208e-01 11102 1 1 1 1 36 ASN ND2 103.721 A 112.83 2.6 4.5925e-04 11102 1 1 1 1 54 ALA C 176.985 . 177.8 2.18 7.0851e-01 11102 1 1 1 1 54 ALA CA 47.567 . 53.16 2.06 6.6266e-03 11102 1 1 1 1 54 ALA CB 19.249 . 18.9 1.85 8.5037e-01 11102 1 1 1 1 54 ALA H 7.046 . 8.2 0.6 5.4438e-02 11102 1 1 1 1 54 ALA HA 4.235 . 4.26 0.42 9.5254e-01 11102 1 1 1 1 54 ALA HB1 -0.880 A 1.38 0.25 1.5667e-19 11102 1 1 1 1 54 ALA HB2 -0.880 A 1.38 0.25 1.5667e-19 11102 1 1 1 1 54 ALA HB3 -0.880 A 1.38 0.25 1.5667e-19 11102 1 1 1 1 54 ALA N 119.735 . 123.23 3.7 3.4487e-01 11102 1 1 1 1 59 HIS C 180.791 A 175.19 2.14 8.8631e-03 11102 1 1 1 1 59 HIS CA 59.390 . 56.37 2.4 2.0827e-01 11102 1 1 1 1 59 HIS CB 30.933 . 29.95 2.15 6.4752e-01 11102 1 1 1 1 59 HIS CD2 119.791 . 119.84 3.3 9.8815e-01 11102 1 1 1 1 59 HIS CE1 139.303 . 136.05 3.58 3.6353e-01 11102 1 1 1 1 59 HIS H 9.460 . 8.25 0.74 1.0202e-01 11102 1 1 1 1 59 HIS HA 4.653 . 4.62 0.51 9.4841e-01 11102 1 1 1 1 59 HIS HB2 3.474 . 3.12 0.43 4.1036e-01 11102 1 1 1 1 59 HIS HB3 3.041 . 3.11 0.45 8.7814e-01 11102 1 1 1 1 59 HIS HD2 7.339 . 7.08 0.5 6.0446e-01 11102 1 1 1 1 59 HIS HE1 7.861 . 8.08 0.57 7.0082e-01 11102 1 1 1 1 59 HIS N 127.130 . 119.44 4.52 8.8882e-02 11102 1 1 1 1 105 TYR C 173.749 . 175.39 1.89 3.8526e-01 11102 1 1 1 1 105 TYR CA 56.396 . 58.02 2.64 5.3845e-01 11102 1 1 1 1 105 TYR CB 46.179 A 39.16 2.23 1.6465e-03 11102 1 1 1 1 105 TYR CD1 133.389 . 132.54 1.35 5.2942e-01 11102 1 1 1 1 105 TYR CD2 133.389 . 132.26 1.99 5.7049e-01 11102 1 1 1 1 105 TYR CE1 118.385 . 117.81 2.09 7.8322e-01 11102 1 1 1 1 105 TYR CE2 118.385 . 117.91 2.6 8.5504e-01 11102 1 1 1 1 105 TYR H 9.499 . 8.37 0.75 1.3224e-01 11102 1 1 1 1 105 TYR HA 5.620 . 4.63 0.56 7.7085e-02 11102 1 1 1 1 105 TYR HB2 3.246 . 2.91 0.37 3.6382e-01 11102 1 1 1 1 105 TYR HB3 3.036 . 2.91 0.37 7.3345e-01 11102 1 1 1 1 105 TYR HD1 7.100 . 6.87 0.65 7.2345e-01 11102 1 1 1 1 105 TYR HD2 7.100 . 6.86 0.68 7.2413e-01 11102 1 1 1 1 105 TYR HE1 6.926 . 6.64 0.58 6.2194e-01 11102 1 1 1 1 105 TYR HE2 6.926 . 6.63 0.61 6.2750e-01 11102 1 1 1 1 105 TYR N 126.058 . 120.79 4.69 2.6134e-01 11102 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 36 ASN ASN 0.51 11102 1 1 1 1 36 ASN ASP 0.2 11102 1 1 1 1 36 ASN CYS 0.14 11102 1 1 1 1 36 ASN TYR 0.04 11102 1 1 1 1 36 ASN PHE 0.04 11102 1 1 1 1 36 ASN LEU 0.03 11102 1 1 1 1 54 ALA GLY 0.8 11102 1 1 1 1 54 ALA ALA 0.17 11102 1 1 1 1 59 HIS TRP 0.39 11102 1 1 1 1 59 HIS CYS 0.33 11102 1 1 1 1 59 HIS HIS 0.27 11102 1 1 1 1 105 TYR GLY 0.69 11102 1 1 1 1 105 TYR CYS 0.24 11102 1 1 1 1 105 TYR TYR 0.06 11102 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11102 _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 11102 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11102 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11102 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11102 _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_