REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ob2_1_A DATA FIRST_RESID 1064 DATA SEQUENCE SFLQRXXSDP T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1064 S HA 0.000 nan 4.470 nan 0.000 0.327 1064 S C 0.000 174.468 174.600 -0.220 0.000 1.055 1064 S CA 0.000 58.146 58.200 -0.089 0.000 1.107 1064 S CB 0.000 63.206 63.200 0.010 0.000 0.593 1065 F N 2.476 122.426 119.950 -0.000 0.000 2.422 1065 F HA 0.856 5.383 4.527 -0.000 0.000 0.333 1065 F C 0.018 175.818 175.800 -0.000 0.000 1.095 1065 F CA -0.568 57.431 58.000 -0.000 0.000 1.038 1065 F CB 1.784 40.784 39.000 -0.000 0.000 1.156 1065 F HN 0.325 nan 8.300 nan 0.000 0.483 1066 L N 1.283 122.601 121.223 0.158 0.000 2.653 1066 L HA 0.240 4.580 4.340 -0.000 0.000 0.257 1066 L C -0.782 176.131 176.870 0.071 0.000 0.969 1066 L CA -0.913 53.982 54.840 0.092 0.000 0.869 1066 L CB 2.341 44.431 42.059 0.051 0.000 1.439 1066 L HN 0.526 nan 8.230 nan 0.000 0.414 1067 Q N 2.170 122.001 119.800 0.051 0.000 2.286 1067 Q HA 0.191 4.531 4.340 -0.000 0.000 0.290 1067 Q C -0.745 175.273 176.000 0.030 0.000 1.049 1067 Q CA 0.521 56.347 55.803 0.039 0.000 0.923 1067 Q CB 0.811 29.565 28.738 0.027 0.000 1.183 1067 Q HN 0.410 nan 8.270 nan 0.000 0.383 1072 D N 3.529 123.932 120.400 0.005 0.000 2.662 1072 D HA 0.096 4.736 4.640 -0.000 0.000 0.233 1072 D C -0.693 175.610 176.300 0.004 0.000 1.129 1072 D CA -0.547 53.455 54.000 0.004 0.000 0.851 1072 D CB 1.144 41.946 40.800 0.004 0.000 1.152 1072 D HN 0.490 nan 8.370 nan 0.000 0.507 1073 P HA -0.012 nan 4.420 nan 0.000 0.240 1073 P C 0.485 177.786 177.300 0.003 0.000 1.190 1073 P CA 0.261 63.362 63.100 0.003 0.000 0.781 1073 P CB 0.178 31.880 31.700 0.003 0.000 0.931 1074 T N 0.000 114.556 114.554 0.003 0.000 0.000 1074 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 1074 T CA 0.000 62.101 62.100 0.002 0.000 0.000 1074 T CB 0.000 68.869 68.868 0.002 0.000 0.000 1074 T HN 0.000 nan 8.240 nan 0.000 0.000