data_AVS_bmrb_pdb_report_16630 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 16630 _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 43 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16630 1 1 1 1 90 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16630 1 1 1 1 110 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16630 1 1 1 1 115 TRP Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16630 1 1 1 1 120 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16630 1 1 1 1 135 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16630 1 1 1 1 136 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16630 1 1 1 1 140 TYR Anomalous Consistent Consistent Consistent Anomalous Consistent . . 16630 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 43 TRP C 175.805 . 176.1 1.89 8.7597e-01 16630 1 1 1 1 43 TRP CA 52.770 . 57.71 2.65 6.2301e-02 16630 1 1 1 1 43 TRP CB 33.020 . 30.16 2.19 1.9157e-01 16630 1 1 1 1 43 TRP CD1 120.657 . 126.16 1.76 1.7678e-03 16630 1 1 1 1 43 TRP CE3 116.685 . 120.38 1.5 1.3765e-02 16630 1 1 1 1 43 TRP CZ2 110.876 A 114.19 1.09 2.3629e-03 16630 1 1 1 1 43 TRP CZ3 118.149 . 121.57 1.76 5.1926e-02 16630 1 1 1 1 43 TRP CH2 121.122 . 123.75 1.34 4.9856e-02 16630 1 1 1 1 43 TRP H 8.104 . 8.35 0.84 7.6963e-01 16630 1 1 1 1 43 TRP HA 5.959 . 4.74 0.55 2.6667e-02 16630 1 1 1 1 43 TRP HB2 3.266 . 3.22 0.36 8.9833e-01 16630 1 1 1 1 43 TRP HB3 3.313 . 3.18 0.36 7.1180e-01 16630 1 1 1 1 43 TRP HD1 6.989 . 7.16 0.34 6.1501e-01 16630 1 1 1 1 43 TRP HE1 8.821 . 10.13 0.53 1.3518e-02 16630 1 1 1 1 43 TRP HE3 6.422 . 7.17 1.03 4.6771e-01 16630 1 1 1 1 43 TRP HZ2 6.972 . 7.14 0.89 8.5028e-01 16630 1 1 1 1 43 TRP HZ3 6.481 . 6.68 1.02 8.4532e-01 16630 1 1 1 1 43 TRP HH2 6.822 . 6.82 0.94 9.9830e-01 16630 1 1 1 1 43 TRP N 126.426 . 121.87 4.58 3.1985e-01 16630 1 1 1 1 43 TRP NE1 125.619 . 129.48 2.56 1.3150e-01 16630 1 1 1 1 90 TYR C 173.744 . 175.39 1.89 3.8381e-01 16630 1 1 1 1 90 TYR CA 58.151 . 58.02 2.64 9.6042e-01 16630 1 1 1 1 90 TYR CB 43.810 . 39.16 2.23 3.7051e-02 16630 1 1 1 1 90 TYR CD1 131.073 . 132.54 1.35 2.7718e-01 16630 1 1 1 1 90 TYR CD2 131.073 . 132.26 1.99 5.5085e-01 16630 1 1 1 1 90 TYR CE1 114.868 . 117.81 2.09 1.5923e-01 16630 1 1 1 1 90 TYR CE2 114.868 A 117.91 2.6 2.4200e-01 16630 1 1 1 1 90 TYR H 9.003 . 8.37 0.75 3.9867e-01 16630 1 1 1 1 90 TYR HA 4.580 . 4.63 0.56 9.2886e-01 16630 1 1 1 1 90 TYR HB2 2.438 . 2.91 0.37 2.0207e-01 16630 1 1 1 1 90 TYR HB3 2.571 . 2.91 0.37 3.5955e-01 16630 1 1 1 1 90 TYR HD1 6.838 . 6.87 0.65 9.6074e-01 16630 1 1 1 1 90 TYR HD2 6.838 . 6.86 0.68 9.7419e-01 16630 1 1 1 1 90 TYR HE1 6.649 . 6.64 0.58 9.8762e-01 16630 1 1 1 1 90 TYR HE2 6.649 . 6.63 0.61 9.7515e-01 16630 1 1 1 1 90 TYR N 119.587 . 120.79 4.69 7.9756e-01 16630 1 1 1 1 110 TRP C 175.114 . 176.1 1.89 6.0188e-01 16630 1 1 1 1 110 TRP CA 56.473 . 57.71 2.65 6.4065e-01 16630 1 1 1 1 110 TRP CB 30.724 . 30.16 2.19 7.9677e-01 16630 1 1 1 1 110 TRP CD1 124.663 . 126.16 1.76 3.9501e-01 16630 1 1 1 1 110 TRP CE3 118.508 . 120.38 1.5 2.1203e-01 16630 1 1 1 1 110 TRP CZ2 110.803 A 114.19 1.09 1.8878e-03 16630 1 1 1 1 110 TRP CZ3 118.744 . 121.57 1.76 1.0834e-01 16630 1 1 1 1 110 TRP CH2 120.903 . 123.75 1.34 3.3618e-02 16630 1 1 1 1 110 TRP H 7.535 . 8.35 0.84 3.3193e-01 16630 1 1 1 1 110 TRP HA 4.891 . 4.74 0.55 7.8367e-01 16630 1 1 1 1 110 TRP HB2 3.073 . 3.22 0.36 6.8303e-01 16630 1 1 1 1 110 TRP HB3 3.586 . 3.18 0.36 2.5941e-01 16630 1 1 1 1 110 TRP HD1 7.198 . 7.16 0.34 9.1101e-01 16630 1 1 1 1 110 TRP HE1 10.103 . 10.13 0.53 9.5937e-01 16630 1 1 1 1 110 TRP HE3 7.140 . 7.17 1.03 9.7676e-01 16630 1 1 1 1 110 TRP HZ2 7.306 . 7.14 0.89 8.5204e-01 16630 1 1 1 1 110 TRP HZ3 6.775 . 6.68 1.02 9.2579e-01 16630 1 1 1 1 110 TRP HH2 7.016 . 6.82 0.94 8.3483e-01 16630 1 1 1 1 110 TRP N 115.666 . 121.87 4.58 1.7555e-01 16630 1 1 1 1 110 TRP NE1 128.518 . 129.48 2.56 7.0708e-01 16630 1 1 1 1 115 TRP C 174.375 . 176.1 1.89 3.6140e-01 16630 1 1 1 1 115 TRP CA 56.483 . 57.71 2.65 6.4335e-01 16630 1 1 1 1 115 TRP CB 31.911 . 30.16 2.19 4.2398e-01 16630 1 1 1 1 115 TRP CD1 125.196 . 126.16 1.76 5.8388e-01 16630 1 1 1 1 115 TRP CE3 117.191 . 120.38 1.5 3.3503e-02 16630 1 1 1 1 115 TRP CZ2 110.747 A 114.19 1.09 1.5847e-03 16630 1 1 1 1 115 TRP CZ3 118.455 . 121.57 1.76 7.6746e-02 16630 1 1 1 1 115 TRP CH2 120.058 . 123.75 1.34 5.8652e-03 16630 1 1 1 1 115 TRP H 9.618 . 8.35 0.84 1.3116e-01 16630 1 1 1 1 115 TRP HA 5.565 . 4.74 0.55 1.3361e-01 16630 1 1 1 1 115 TRP HB2 3.673 . 3.22 0.36 2.0827e-01 16630 1 1 1 1 115 TRP HB3 4.151 . 3.18 0.36 6.9921e-03 16630 1 1 1 1 115 TRP HD1 6.625 . 7.16 0.34 1.1560e-01 16630 1 1 1 1 115 TRP HE1 8.925 . 10.13 0.53 2.2991e-02 16630 1 1 1 1 115 TRP HE3 7.294 . 7.17 1.03 9.0418e-01 16630 1 1 1 1 115 TRP HZ2 7.057 . 7.14 0.89 9.2570e-01 16630 1 1 1 1 115 TRP HZ3 7.076 . 6.68 1.02 6.9784e-01 16630 1 1 1 1 115 TRP HH2 6.570 . 6.82 0.94 7.9027e-01 16630 1 1 1 1 115 TRP N 116.010 . 121.87 4.58 2.0073e-01 16630 1 1 1 1 115 TRP NE1 128.371 . 129.48 2.56 6.6487e-01 16630 1 1 1 1 120 TYR C 174.931 . 175.39 1.89 8.0812e-01 16630 1 1 1 1 120 TYR CA 56.609 . 58.02 2.64 5.9302e-01 16630 1 1 1 1 120 TYR CB 41.381 . 39.16 2.23 3.1927e-01 16630 1 1 1 1 120 TYR CD1 130.543 . 132.54 1.35 1.3907e-01 16630 1 1 1 1 120 TYR CD2 130.543 . 132.26 1.99 3.8824e-01 16630 1 1 1 1 120 TYR CE1 114.897 . 117.81 2.09 1.6338e-01 16630 1 1 1 1 120 TYR CE2 114.897 A 117.91 2.6 2.4652e-01 16630 1 1 1 1 120 TYR H 9.515 . 8.37 0.75 1.2684e-01 16630 1 1 1 1 120 TYR HA 4.544 . 4.63 0.56 8.7795e-01 16630 1 1 1 1 120 TYR HB2 2.969 . 2.91 0.37 8.7331e-01 16630 1 1 1 1 120 TYR HB3 2.957 . 2.91 0.37 8.9892e-01 16630 1 1 1 1 120 TYR HD1 6.850 . 6.87 0.65 9.7545e-01 16630 1 1 1 1 120 TYR HD2 6.850 . 6.86 0.68 9.8827e-01 16630 1 1 1 1 120 TYR HE1 6.527 . 6.64 0.58 8.4553e-01 16630 1 1 1 1 120 TYR HE2 6.527 . 6.63 0.61 8.6591e-01 16630 1 1 1 1 120 TYR N 126.616 . 120.79 4.69 2.1416e-01 16630 1 1 1 1 135 TYR C 174.723 . 175.39 1.89 7.2416e-01 16630 1 1 1 1 135 TYR CA 61.989 . 58.02 2.64 1.3273e-01 16630 1 1 1 1 135 TYR CB 39.185 . 39.16 2.23 9.9106e-01 16630 1 1 1 1 135 TYR CD1 129.438 . 132.54 1.35 2.1574e-02 16630 1 1 1 1 135 TYR CD2 129.438 . 132.26 1.99 1.5616e-01 16630 1 1 1 1 135 TYR CE1 114.972 . 117.81 2.09 1.7450e-01 16630 1 1 1 1 135 TYR CE2 114.972 A 117.91 2.6 2.5848e-01 16630 1 1 1 1 135 TYR H 9.018 . 8.37 0.75 3.8759e-01 16630 1 1 1 1 135 TYR HA 3.503 . 4.63 0.56 4.4167e-02 16630 1 1 1 1 135 TYR HB2 1.703 . 2.91 0.37 1.1057e-03 16630 1 1 1 1 135 TYR HB3 2.126 . 2.91 0.37 3.4097e-02 16630 1 1 1 1 135 TYR HD1 5.773 . 6.87 0.65 9.1470e-02 16630 1 1 1 1 135 TYR HD2 5.773 . 6.86 0.68 1.0993e-01 16630 1 1 1 1 135 TYR HE1 6.355 . 6.64 0.58 6.2316e-01 16630 1 1 1 1 135 TYR HE2 6.355 . 6.63 0.61 6.5212e-01 16630 1 1 1 1 135 TYR N 120.960 . 120.79 4.69 9.7109e-01 16630 1 1 1 1 136 TYR C 175.691 . 175.39 1.89 8.7346e-01 16630 1 1 1 1 136 TYR CA 58.091 . 58.02 2.64 9.7854e-01 16630 1 1 1 1 136 TYR CB 36.208 . 39.16 2.23 1.8558e-01 16630 1 1 1 1 136 TYR CD1 130.216 . 132.54 1.35 8.5164e-02 16630 1 1 1 1 136 TYR CD2 130.216 . 132.26 1.99 3.0436e-01 16630 1 1 1 1 136 TYR CE1 114.989 . 117.81 2.09 1.7709e-01 16630 1 1 1 1 136 TYR CE2 114.989 A 117.91 2.6 2.6124e-01 16630 1 1 1 1 136 TYR H 7.922 . 8.37 0.75 5.5028e-01 16630 1 1 1 1 136 TYR HA 4.277 . 4.63 0.56 5.2846e-01 16630 1 1 1 1 136 TYR HB2 2.833 . 2.91 0.37 8.3514e-01 16630 1 1 1 1 136 TYR HB3 3.227 . 2.91 0.37 3.9158e-01 16630 1 1 1 1 136 TYR HD1 7.301 . 6.87 0.65 5.0728e-01 16630 1 1 1 1 136 TYR HD2 7.301 . 6.86 0.68 5.1664e-01 16630 1 1 1 1 136 TYR HE1 6.762 . 6.64 0.58 8.3340e-01 16630 1 1 1 1 136 TYR HE2 6.762 . 6.63 0.61 8.2868e-01 16630 1 1 1 1 136 TYR N 111.831 . 120.79 4.69 5.6103e-02 16630 1 1 1 1 140 TYR C 175.753 . 175.39 1.89 8.4769e-01 16630 1 1 1 1 140 TYR CA 57.713 . 58.02 2.64 9.0742e-01 16630 1 1 1 1 140 TYR CB 39.403 . 39.16 2.23 9.1323e-01 16630 1 1 1 1 140 TYR CD1 129.521 . 132.54 1.35 2.5332e-02 16630 1 1 1 1 140 TYR CD2 129.521 . 132.26 1.99 1.6870e-01 16630 1 1 1 1 140 TYR CE1 114.558 . 117.81 2.09 1.1971e-01 16630 1 1 1 1 140 TYR CE2 114.558 A 117.91 2.6 1.9732e-01 16630 1 1 1 1 140 TYR H 8.276 . 8.37 0.75 9.0026e-01 16630 1 1 1 1 140 TYR HA 4.205 . 4.63 0.56 4.4790e-01 16630 1 1 1 1 140 TYR HB2 2.148 . 2.91 0.37 3.9450e-02 16630 1 1 1 1 140 TYR HB3 2.163 . 2.91 0.37 4.3496e-02 16630 1 1 1 1 140 TYR HD1 5.886 . 6.87 0.65 1.3006e-01 16630 1 1 1 1 140 TYR HD2 5.886 . 6.86 0.68 1.5204e-01 16630 1 1 1 1 140 TYR HE1 6.444 . 6.64 0.58 7.3541e-01 16630 1 1 1 1 140 TYR HE2 6.444 . 6.63 0.61 7.6043e-01 16630 1 1 1 1 140 TYR N 116.628 . 120.79 4.69 3.7485e-01 16630 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 43 TRP TRP 0.58 16630 1 1 1 1 43 TRP HIS 0.4 16630 1 1 1 1 90 TYR GLY 0.63 16630 1 1 1 1 90 TYR TYR 0.36 16630 1 1 1 1 110 TRP TRP 0.73 16630 1 1 1 1 110 TRP HIS 0.26 16630 1 1 1 1 115 TRP HIS 0.52 16630 1 1 1 1 115 TRP TRP 0.47 16630 1 1 1 1 120 TYR TYR 0.98 16630 1 1 1 1 120 TYR GLY 0.01 16630 1 1 1 1 135 TYR TYR 0.99 16630 1 1 1 1 136 TYR TYR 0.9 16630 1 1 1 1 136 TYR HIS 0.08 16630 1 1 1 1 136 TYR TRP 0.01 16630 1 1 1 1 140 TYR TYR 0.99 16630 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 16630 _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 16630 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 16630 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 16630 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 16630 _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_