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 1n0a_3_A DATA FIRST_RESID 1 DATA SEQUENCE cTWEPDGKLT c 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 1 c HA 0.000 4.501 4.570 -0.114 0.000 0.325 1 c C 0.000 174.018 174.090 -0.120 0.000 1.270 1 c CA 0.000 56.254 56.329 -0.125 0.000 1.963 1 c CB 0.000 42.395 42.510 -0.191 0.000 2.134 2 T N -0.664 113.803 114.554 -0.145 0.000 2.921 2 T HA 0.380 4.719 4.350 -0.018 0.000 0.297 2 T C -1.253 173.384 174.700 -0.105 0.000 1.013 2 T CA -0.859 61.198 62.100 -0.071 0.000 0.990 2 T CB 2.446 71.305 68.868 -0.015 0.000 1.023 2 T HN 0.672 8.704 8.240 -0.169 0.107 0.447 3 W N 5.447 126.747 121.300 -0.000 0.000 2.303 3 W HA 0.007 4.821 4.660 -0.000 -0.154 0.318 3 W C -0.302 176.217 176.519 -0.000 0.000 1.362 3 W CA 0.126 57.471 57.345 -0.000 0.000 1.234 3 W CB 0.592 30.052 29.460 -0.000 0.000 1.248 3 W HN 0.393 8.710 8.180 0.228 0.000 0.546 4 E N 4.686 125.041 120.200 0.260 0.000 2.319 4 E HA 0.322 4.744 4.350 0.120 0.000 0.268 4 E C -0.389 176.313 176.600 0.169 0.000 1.050 4 E CA -3.083 53.413 56.400 0.159 0.000 0.878 4 E CB -0.284 29.475 29.700 0.098 0.000 1.066 4 E HN 0.340 8.754 8.360 0.270 0.108 0.406 5 P HA -0.165 4.293 4.420 0.064 0.000 0.220 5 P C -0.601 176.736 177.300 0.062 0.000 1.148 5 P CA 2.203 65.345 63.100 0.069 0.000 0.803 5 P CB -0.208 31.519 31.700 0.044 0.000 0.782 6 D N -3.374 117.069 120.400 0.071 0.000 2.263 6 D HA -0.175 4.492 4.640 0.044 0.000 0.208 6 D C 0.626 176.977 176.300 0.085 0.000 0.971 6 D CA -0.017 54.021 54.000 0.063 0.000 0.867 6 D CB -0.338 40.496 40.800 0.057 0.000 0.929 6 D HN -0.267 8.124 8.370 0.074 0.023 0.492 7 G N -1.270 107.617 108.800 0.145 0.000 2.683 7 G HA2 -0.384 3.710 3.960 0.223 0.000 0.234 7 G HA3 -0.384 3.645 3.960 0.116 0.000 0.234 7 G C -1.569 173.541 174.900 0.349 0.000 1.135 7 G CA -0.514 44.710 45.100 0.208 0.000 0.975 7 G HN -0.248 7.976 8.290 0.169 0.167 0.511 8 K N 0.687 121.327 120.400 0.401 0.000 2.535 8 K HA 0.206 4.647 4.320 0.203 0.000 0.250 8 K C -2.069 174.495 176.600 -0.060 0.000 0.948 8 K CA -1.718 54.684 56.287 0.191 0.000 0.796 8 K CB 2.858 35.405 32.500 0.078 0.000 1.216 8 K HN -0.620 7.883 8.250 0.422 0.000 0.432 9 L N 8.465 129.332 121.223 -0.594 0.000 2.363 9 L HA 0.136 3.925 4.340 -1.114 -0.117 0.286 9 L C -1.139 175.467 176.870 -0.441 0.000 1.106 9 L CA 0.104 54.355 54.840 -0.981 0.000 0.859 9 L CB -0.058 41.139 42.059 -1.436 0.000 1.223 9 L HN 0.549 8.499 8.230 -0.466 0.000 0.446 10 T N 9.749 124.127 114.554 -0.294 0.000 2.733 10 T HA 0.177 4.439 4.350 -0.146 0.000 0.294 10 T C -0.941 173.665 174.700 -0.156 0.000 0.956 10 T CA 0.083 62.084 62.100 -0.166 0.000 0.987 10 T CB 0.661 69.474 68.868 -0.093 0.000 0.920 10 T HN 0.589 8.655 8.240 -0.290 0.000 0.470 11 c N 0.000 118.520 118.600 -0.134 0.000 0.000 11 c HA 0.000 4.503 4.570 -0.112 0.000 0.000 11 c CA 0.000 56.265 56.329 -0.107 0.000 0.000 11 c CB 0.000 42.446 42.510 -0.106 0.000 0.000 11 c HN 0.000 8.154 8.230 -0.127 0.000 0.000