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 3jzs_1_P DATA FIRST_RESID 1 DATA SEQUENCE ETFEHWWSQL LS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.019 0.000 1.382 1 E CA 0.000 56.242 56.400 -0.264 0.000 0.976 1 E CB 0.000 29.052 29.700 -1.081 0.000 0.812 2 T N -1.826 112.669 114.554 -0.098 0.000 2.788 2 T HA 0.284 4.635 4.350 0.003 0.000 0.287 2 T C 1.165 175.987 174.700 0.204 0.000 1.007 2 T CA -0.499 61.659 62.100 0.098 0.000 1.005 2 T CB 0.395 69.303 68.868 0.067 0.000 1.012 2 T HN 0.437 nan 8.240 nan 0.000 0.530 3 F N 1.131 121.220 119.950 0.231 0.000 2.095 3 F HA -0.014 4.521 4.527 0.014 0.000 0.298 3 F C 2.348 178.323 175.800 0.292 0.000 1.104 3 F CA 1.809 59.998 58.000 0.317 0.000 1.232 3 F CB -0.603 38.513 39.000 0.193 0.000 0.987 3 F HN 0.822 nan 8.300 nan 0.000 0.475 4 E N -1.052 119.156 120.200 0.013 0.000 2.097 4 E HA -0.333 4.019 4.350 0.003 0.000 0.196 4 E C 2.059 178.603 176.600 -0.092 0.000 1.000 4 E CA 1.648 58.024 56.400 -0.041 0.000 0.804 4 E CB -0.435 29.317 29.700 0.087 0.000 0.740 4 E HN 0.679 nan 8.360 nan 0.000 0.454 5 H N -0.719 118.226 119.070 -0.208 0.000 2.290 5 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 5 H C 1.642 176.762 175.328 -0.346 0.000 1.087 5 H CA 2.180 58.027 56.048 -0.335 0.000 1.291 5 H CB -0.382 29.056 29.762 -0.539 0.000 1.369 5 H HN 0.209 nan 8.280 nan 0.000 0.492 6 W N -0.281 120.934 121.300 -0.142 0.000 2.338 6 W HA -0.205 4.449 4.660 -0.011 0.000 0.304 6 W C 2.589 178.922 176.519 -0.310 0.000 1.212 6 W CA 0.494 57.707 57.345 -0.220 0.000 1.264 6 W CB -0.544 28.877 29.460 -0.065 0.000 1.142 6 W HN 0.328 nan 8.180 nan 0.000 0.512 7 W N 1.654 122.759 121.300 -0.326 0.000 2.388 7 W HA -0.216 4.447 4.660 0.006 0.000 0.294 7 W C 2.469 178.869 176.519 -0.198 0.000 1.212 7 W CA 2.358 59.504 57.345 -0.331 0.000 1.271 7 W CB -0.698 28.391 29.460 -0.619 0.000 1.126 7 W HN -0.042 nan 8.180 nan 0.000 0.535 8 S N 0.418 116.056 115.700 -0.104 0.000 2.419 8 S HA -0.277 4.194 4.470 0.003 0.000 0.235 8 S C 1.571 176.050 174.600 -0.201 0.000 1.019 8 S CA 1.471 59.604 58.200 -0.111 0.000 0.982 8 S CB -0.761 62.377 63.200 -0.104 0.000 0.789 8 S HN 0.472 nan 8.310 nan 0.000 0.490 9 Q N 0.665 120.303 119.800 -0.269 0.000 2.170 9 Q HA 0.085 4.427 4.340 0.003 0.000 0.203 9 Q C 2.060 177.917 176.000 -0.239 0.000 0.976 9 Q CA 1.215 56.880 55.803 -0.231 0.000 0.858 9 Q CB -0.470 28.151 28.738 -0.194 0.000 0.907 9 Q HN 0.569 nan 8.270 nan 0.000 0.433 10 L N 0.278 121.275 121.223 -0.376 0.000 2.456 10 L HA -0.101 4.240 4.340 0.003 0.000 0.224 10 L C 1.590 178.306 176.870 -0.256 0.000 1.148 10 L CA 0.563 55.162 54.840 -0.402 0.000 0.825 10 L CB 0.047 41.648 42.059 -0.764 0.000 0.937 10 L HN 0.228 nan 8.230 nan 0.000 0.450 11 L N -2.111 118.997 121.223 -0.191 0.000 2.640 11 L HA 0.150 4.492 4.340 0.003 0.000 0.230 11 L C 1.251 178.079 176.870 -0.071 0.000 1.123 11 L CA -0.217 54.569 54.840 -0.089 0.000 0.900 11 L CB 0.179 42.222 42.059 -0.027 0.000 1.146 11 L HN 0.066 nan 8.230 nan 0.000 0.484 12 S N 0.000 115.644 115.700 -0.093 0.000 2.498 12 S HA 0.000 4.472 4.470 0.003 0.000 0.327 12 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 12 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 12 S HN 0.000 nan 8.310 nan 0.000 0.517