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 1fw5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTLYTESRK LLRSWHLPSV 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 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.959 174.900 0.098 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 S N 4.587 120.277 115.700 -0.018 0.000 2.422 2 S HA -0.420 3.960 4.470 -0.149 0.000 0.248 2 S C 1.144 175.964 174.600 0.367 0.000 1.069 2 S CA 3.380 61.624 58.200 0.073 0.000 1.214 2 S CB -0.430 62.672 63.200 -0.163 0.000 1.122 2 S HN 0.355 8.585 8.310 -0.132 0.000 0.432 3 T N 2.953 117.605 114.554 0.163 0.000 2.616 3 T HA -0.292 4.130 4.350 0.119 0.000 0.261 3 T C 1.456 176.233 174.700 0.129 0.000 1.105 3 T CA 3.252 65.427 62.100 0.124 0.000 1.159 3 T CB -0.495 68.414 68.868 0.069 0.000 0.856 3 T HN 0.070 8.362 8.240 0.087 0.000 0.449 4 L N -1.073 120.227 121.223 0.127 0.000 2.375 4 L HA -0.018 4.363 4.340 0.068 0.000 0.215 4 L C 1.807 178.748 176.870 0.118 0.000 1.108 4 L CA 2.053 56.951 54.840 0.097 0.000 0.830 4 L CB -0.771 41.333 42.059 0.075 0.000 0.959 4 L HN -0.276 7.967 8.230 0.122 0.060 0.457 5 Y N 1.185 121.495 120.300 0.017 0.000 2.200 5 Y HA -0.412 4.150 4.550 0.020 0.000 0.290 5 Y C 1.877 177.789 175.900 0.020 0.000 1.137 5 Y CA 3.471 61.581 58.100 0.017 0.000 1.163 5 Y CB -0.627 37.840 38.460 0.012 0.000 0.988 5 Y HN 0.822 9.025 8.280 0.345 0.284 0.518 6 T N 1.128 115.482 114.554 -0.332 0.000 2.746 6 T HA -0.465 3.251 4.350 -1.057 0.000 0.267 6 T C 1.938 176.494 174.700 -0.240 0.000 1.039 6 T CA 5.039 66.844 62.100 -0.492 0.000 1.142 6 T CB -0.196 68.664 68.868 -0.014 0.000 0.866 6 T HN 0.767 9.092 8.240 0.360 0.132 0.444 7 E N 0.606 120.753 120.200 -0.089 0.000 2.058 7 E HA -0.350 3.976 4.350 -0.039 0.000 0.194 7 E C 2.279 178.854 176.600 -0.043 0.000 0.997 7 E CA 3.224 59.599 56.400 -0.041 0.000 0.801 7 E CB -0.490 29.212 29.700 0.003 0.000 0.746 7 E HN -0.759 7.586 8.360 -0.024 0.000 0.450 8 S N -0.388 115.281 115.700 -0.051 0.000 2.382 8 S HA -0.253 4.240 4.470 0.037 0.000 0.228 8 S C 1.974 176.556 174.600 -0.030 0.000 1.027 8 S CA 2.801 60.993 58.200 -0.013 0.000 0.991 8 S CB -0.163 63.034 63.200 -0.003 0.000 0.823 8 S HN -0.147 8.128 8.310 -0.057 0.000 0.469 9 R N 1.011 121.416 120.500 -0.159 0.000 2.096 9 R HA -0.315 3.953 4.340 -0.119 0.000 0.235 9 R C 2.430 178.683 176.300 -0.079 0.000 1.127 9 R CA 3.728 59.726 56.100 -0.171 0.000 0.968 9 R CB -0.316 29.776 30.300 -0.348 0.000 0.861 9 R HN -0.354 7.642 8.270 -0.271 0.112 0.440 10 K N -0.063 120.297 120.400 -0.067 0.000 2.057 10 K HA -0.231 4.063 4.320 -0.043 0.000 0.207 10 K C 2.771 179.390 176.600 0.031 0.000 1.049 10 K CA 2.706 58.976 56.287 -0.029 0.000 0.931 10 K CB -0.351 32.128 32.500 -0.035 0.000 0.714 10 K HN -0.523 7.572 8.250 -0.093 0.098 0.440 11 L N -1.583 119.687 121.223 0.079 0.000 2.005 11 L HA -0.330 4.050 4.340 0.066 0.000 0.207 11 L C 2.300 179.421 176.870 0.419 0.000 1.072 11 L CA 2.747 57.693 54.840 0.177 0.000 0.744 11 L CB -0.610 41.579 42.059 0.217 0.000 0.895 11 L HN -0.566 7.622 8.230 0.055 0.075 0.433 12 L N -1.223 120.238 121.223 0.397 0.000 1.989 12 L HA -0.374 4.356 4.340 0.649 0.000 0.211 12 L C 2.731 180.052 176.870 0.752 0.000 1.071 12 L CA 3.442 58.618 54.840 0.560 0.000 0.749 12 L CB -0.372 41.884 42.059 0.329 0.000 0.890 12 L HN 0.668 8.912 8.230 0.228 0.122 0.431 13 R N -3.105 117.538 120.500 0.239 0.000 2.249 13 R HA -0.292 3.738 4.340 -0.517 0.000 0.230 13 R C 1.202 177.642 176.300 0.233 0.000 1.121 13 R CA 2.513 58.622 56.100 0.014 0.000 0.997 13 R CB -0.561 29.660 30.300 -0.131 0.000 0.867 13 R HN 0.488 8.682 8.270 0.094 0.132 0.465 14 S N -2.067 113.759 115.700 0.209 0.000 2.368 14 S HA -0.178 4.289 4.470 -0.006 0.000 0.224 14 S C 2.379 176.985 174.600 0.010 0.000 1.029 14 S CA 2.940 61.144 58.200 0.006 0.000 0.988 14 S CB -0.108 62.976 63.200 -0.194 0.000 0.838 14 S HN -0.629 7.633 8.310 0.244 0.194 0.462 15 W N 0.435 121.799 121.300 0.106 0.000 2.378 15 W HA -0.223 4.437 4.660 -0.000 0.000 0.313 15 W C 1.790 178.313 176.519 0.006 0.000 1.197 15 W CA 2.802 60.151 57.345 0.007 0.000 1.304 15 W CB -0.590 28.819 29.460 -0.086 0.000 1.148 15 W HN -0.378 8.062 8.180 0.587 0.093 0.494 16 H N -4.413 114.795 119.070 0.231 0.000 2.539 16 H HA -0.383 4.242 4.556 0.115 0.000 0.295 16 H C 0.772 176.146 175.328 0.075 0.000 1.092 16 H CA 2.648 58.768 56.048 0.120 0.000 1.185 16 H CB -1.904 27.909 29.762 0.085 0.000 1.343 16 H HN -0.475 8.159 8.280 0.589 0.000 0.577 17 L N -2.048 119.276 121.223 0.167 0.000 2.239 17 L HA -0.324 4.053 4.340 0.062 0.000 0.242 17 L C -1.206 175.708 176.870 0.074 0.000 1.130 17 L CA 3.542 58.431 54.840 0.080 0.000 0.852 17 L CB -1.551 40.529 42.059 0.035 0.000 0.959 17 L HN -0.643 7.426 8.230 0.179 0.269 0.447 18 P HA 0.042 4.488 4.420 0.043 0.000 0.273 18 P C -0.951 176.389 177.300 0.067 0.000 1.319 18 P CA -0.095 63.037 63.100 0.054 0.000 0.885 18 P CB -0.461 31.265 31.700 0.042 0.000 1.015 19 S N 3.366 119.102 115.700 0.060 0.000 2.561 19 S HA -0.189 4.333 4.470 0.087 0.000 0.225 19 S C 0.176 174.803 174.600 0.045 0.000 0.977 19 S CA 0.956 59.193 58.200 0.061 0.000 0.926 19 S CB 0.105 63.332 63.200 0.046 0.000 0.769 19 S HN -0.047 8.292 8.310 0.048 0.000 0.533 20 V N 0.000 119.936 119.914 0.037 0.000 0.000 20 V HA 0.000 4.134 4.120 0.023 0.000 0.000 20 V CA 0.000 62.316 62.300 0.027 0.000 0.000 20 V CB 0.000 31.837 31.823 0.023 0.000 0.000 20 V HN 0.000 8.148 8.190 0.037 0.064 0.000