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 2ceu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 I N 0.363 120.795 120.570 -0.230 0.000 2.394 2 I HA -0.084 4.086 4.170 -0.001 0.000 0.251 2 I C 2.432 178.424 176.117 -0.208 0.000 1.136 2 I CA 1.313 62.355 61.300 -0.430 0.000 1.425 2 I CB -0.030 37.434 38.000 -0.894 0.000 1.079 2 I HN 0.203 nan 8.210 nan 0.000 0.425 3 V N 0.708 120.538 119.914 -0.141 0.000 2.379 3 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 3 V C 2.375 178.436 176.094 -0.054 0.000 1.044 3 V CA 2.088 64.337 62.300 -0.086 0.000 1.036 3 V CB -0.696 31.089 31.823 -0.064 0.000 0.664 3 V HN 0.503 nan 8.190 nan 0.000 0.453 4 E N 0.038 120.214 120.200 -0.039 0.000 2.085 4 E HA -0.296 4.054 4.350 -0.001 0.000 0.194 4 E C 2.255 178.846 176.600 -0.014 0.000 0.994 4 E CA 1.696 58.086 56.400 -0.018 0.000 0.801 4 E CB -0.066 29.632 29.700 -0.003 0.000 0.743 4 E HN 0.675 nan 8.360 nan 0.000 0.453 5 Q N -0.967 118.823 119.800 -0.017 0.000 2.123 5 Q HA -0.086 4.254 4.340 -0.001 0.000 0.199 5 Q C 2.041 178.035 176.000 -0.010 0.000 0.966 5 Q CA 1.450 57.253 55.803 0.000 0.000 0.845 5 Q CB 0.261 29.014 28.738 0.024 0.000 0.907 5 Q HN 0.398 nan 8.270 nan 0.000 0.439 6 c N -2.153 116.424 118.600 -0.037 0.000 3.097 6 c HA 0.177 4.747 4.570 -0.001 0.000 0.335 6 c C 2.427 176.497 174.090 -0.032 0.000 1.283 6 c CA -0.709 55.599 56.329 -0.036 0.000 1.778 6 c CB -0.338 42.135 42.510 -0.061 0.000 2.365 6 c HN 0.673 nan 8.230 nan 0.000 0.627 7 C N 0.496 119.775 119.300 -0.035 0.000 2.480 7 C HA 0.055 4.515 4.460 -0.001 0.000 0.304 7 C C 2.853 177.832 174.990 -0.019 0.000 1.399 7 C CA 1.498 60.498 59.018 -0.029 0.000 1.900 7 C CB -0.992 26.727 27.740 -0.034 0.000 2.194 7 C HN 0.556 nan 8.230 nan 0.000 0.550 8 T N 0.985 115.529 114.554 -0.017 0.000 2.701 8 T HA 0.022 4.371 4.350 -0.001 0.000 0.263 8 T C 1.072 175.769 174.700 -0.006 0.000 1.040 8 T CA 1.488 63.581 62.100 -0.010 0.000 1.147 8 T CB -0.214 68.649 68.868 -0.009 0.000 0.865 8 T HN 0.532 nan 8.240 nan 0.000 0.426 9 S N -0.334 115.364 115.700 -0.004 0.000 2.745 9 S HA 0.617 5.086 4.470 -0.001 0.000 0.292 9 S C -0.151 174.449 174.600 -0.000 0.000 1.127 9 S CA -0.726 57.474 58.200 0.001 0.000 1.007 9 S CB 0.807 64.011 63.200 0.007 0.000 1.165 9 S HN 0.202 nan 8.310 nan 0.000 0.544 10 I N 1.422 121.995 120.570 0.005 0.000 2.377 10 I HA 0.383 4.553 4.170 -0.001 0.000 0.293 10 I C 0.003 176.129 176.117 0.015 0.000 0.987 10 I CA -0.496 60.807 61.300 0.006 0.000 1.185 10 I CB 0.931 38.935 38.000 0.007 0.000 1.341 10 I HN 0.670 nan 8.210 nan 0.000 0.455 11 c N 3.225 121.833 118.600 0.013 0.000 2.595 11 c HA 0.887 5.456 4.570 -0.001 0.000 0.338 11 c C 0.496 174.602 174.090 0.027 0.000 1.219 11 c CA -0.629 55.717 56.329 0.028 0.000 1.811 11 c CB 1.152 43.678 42.510 0.026 0.000 2.313 11 c HN 0.825 nan 8.230 nan 0.000 0.499 12 S N 1.252 116.982 115.700 0.050 0.000 2.713 12 S HA 0.471 4.941 4.470 -0.001 0.000 0.283 12 S C 0.674 175.261 174.600 -0.021 0.000 1.161 12 S CA -0.411 57.811 58.200 0.037 0.000 0.999 12 S CB 0.991 64.270 63.200 0.132 0.000 1.039 12 S HN 1.319 nan 8.310 nan 0.000 0.548 13 L N 0.686 121.816 121.223 -0.156 0.000 2.043 13 L HA -0.084 4.256 4.340 -0.001 0.000 0.212 13 L C 2.034 178.759 176.870 -0.243 0.000 1.075 13 L CA 1.997 56.673 54.840 -0.275 0.000 0.752 13 L CB -1.216 40.533 42.059 -0.517 0.000 0.891 13 L HN 0.830 nan 8.230 nan 0.000 0.432 14 Y N -0.352 119.965 120.300 0.029 0.000 2.224 14 Y HA -0.212 4.338 4.550 0.000 0.000 0.289 14 Y C 2.686 178.613 175.900 0.045 0.000 1.146 14 Y CA 1.542 59.659 58.100 0.028 0.000 1.182 14 Y CB -0.786 37.685 38.460 0.019 0.000 0.983 14 Y HN 0.341 nan 8.280 nan 0.000 0.524 15 Q N -0.093 119.821 119.800 0.191 0.000 2.079 15 Q HA -0.150 4.190 4.340 -0.001 0.000 0.200 15 Q C 2.252 178.385 176.000 0.221 0.000 0.974 15 Q CA 1.475 57.388 55.803 0.183 0.000 0.840 15 Q CB -0.346 28.486 28.738 0.158 0.000 0.898 15 Q HN 0.494 nan 8.270 nan 0.000 0.430 16 L N 0.659 121.966 121.223 0.140 0.000 2.083 16 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 16 L C 2.090 179.057 176.870 0.161 0.000 1.083 16 L CA 1.154 56.081 54.840 0.145 0.000 0.752 16 L CB -0.337 41.746 42.059 0.041 0.000 0.899 16 L HN 0.253 nan 8.230 nan 0.000 0.433 17 E N -0.001 120.256 120.200 0.094 0.000 2.204 17 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 17 E C 1.594 178.228 176.600 0.057 0.000 0.990 17 E CA 0.717 57.158 56.400 0.068 0.000 0.821 17 E CB -0.134 29.602 29.700 0.060 0.000 0.750 17 E HN 0.486 nan 8.360 nan 0.000 0.477 18 N N -0.061 118.668 118.700 0.048 0.000 2.520 18 N HA -0.125 4.615 4.740 -0.001 0.000 0.185 18 N C 0.479 175.814 175.510 -0.291 0.000 1.068 18 N CA 0.973 53.947 53.050 -0.126 0.000 0.911 18 N CB 0.035 38.393 38.487 -0.215 0.000 0.961 18 N HN 0.337 nan 8.380 nan 0.000 0.446 19 Y N -0.758 119.550 120.300 0.014 0.000 2.531 19 Y HA 0.283 4.833 4.550 -0.001 0.000 0.249 19 Y C 0.551 176.454 175.900 0.006 0.000 1.168 19 Y CA -0.780 57.325 58.100 0.009 0.000 1.226 19 Y CB 0.213 38.677 38.460 0.006 0.000 1.177 19 Y HN -0.132 nan 8.280 nan 0.000 0.527 20 C N 2.097 121.452 119.300 0.091 0.000 2.601 20 C HA 0.169 4.628 4.460 -0.001 0.000 0.409 20 C C 0.847 175.858 174.990 0.035 0.000 1.293 20 C CA -0.885 58.169 59.018 0.060 0.000 2.101 20 C CB -0.319 27.445 27.740 0.039 0.000 2.639 20 C HN 0.407 nan 8.230 nan 0.000 0.592 21 N N 0.000 118.720 118.700 0.033 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667