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 1icl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKYEYTVXSY TFRGPGcPTV KPXISLRcE 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 S HA 0.000 4.519 4.470 0.082 0.000 0.327 1 S C 0.000 174.652 174.600 0.086 0.000 1.055 1 S CA 0.000 58.251 58.200 0.084 0.000 1.107 1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 2 K N 1.792 122.240 120.400 0.079 0.000 2.723 2 K HA 0.382 4.683 4.320 -0.032 0.000 0.229 2 K C -1.567 175.050 176.600 0.029 0.000 1.022 2 K CA -0.269 56.024 56.287 0.010 0.000 1.045 2 K CB 1.649 34.135 32.500 -0.023 0.000 1.227 2 K HN -0.691 7.617 8.250 0.096 0.000 0.516 3 Y N -0.104 120.229 120.300 0.055 0.000 2.307 3 Y HA 0.194 4.885 4.550 0.080 -0.093 0.324 3 Y C -1.626 174.318 175.900 0.073 0.000 1.238 3 Y CA -1.928 56.224 58.100 0.085 0.000 1.280 3 Y CB 2.378 40.919 38.460 0.135 0.000 1.248 3 Y HN -0.433 7.847 8.280 0.001 0.000 0.508 4 E N 4.099 124.406 120.200 0.178 0.000 2.244 4 E HA 0.306 4.783 4.350 -0.010 -0.133 0.260 4 E C -1.937 174.851 176.600 0.313 0.000 0.884 4 E CA -1.944 54.526 56.400 0.117 0.000 0.777 4 E CB 2.774 32.502 29.700 0.047 0.000 1.197 4 E HN 0.093 8.618 8.360 0.275 0.000 0.416 5 Y N 2.857 123.333 120.300 0.293 0.000 2.327 5 Y HA 0.523 5.186 4.550 0.188 0.000 0.325 5 Y C -1.564 174.521 175.900 0.308 0.000 0.999 5 Y CA -2.411 55.849 58.100 0.267 0.000 1.195 5 Y CB 1.337 39.941 38.460 0.240 0.000 1.132 5 Y HN 0.153 8.432 8.280 0.181 0.109 0.455 6 T N 9.438 124.213 114.554 0.369 0.000 2.891 6 T HA 0.170 4.837 4.350 0.255 -0.164 0.315 6 T C -0.345 174.541 174.700 0.310 0.000 1.054 6 T CA 0.225 62.487 62.100 0.269 0.000 0.958 6 T CB -0.010 68.942 68.868 0.140 0.000 1.008 6 T HN 0.261 8.680 8.240 0.298 0.000 0.521 10 Y N 2.782 123.027 120.300 -0.091 0.000 2.400 10 Y HA 0.040 4.402 4.550 -0.313 0.000 0.335 10 Y C -1.843 173.835 175.900 -0.370 0.000 1.066 10 Y CA 0.426 58.341 58.100 -0.307 0.000 1.285 10 Y CB 2.251 40.496 38.460 -0.358 0.000 1.103 10 Y HN -0.460 7.904 8.280 0.141 0.000 0.490 11 T N 7.845 122.190 114.554 -0.348 0.000 2.739 11 T HA 0.076 4.413 4.350 -0.021 0.000 0.298 11 T C -0.964 173.552 174.700 -0.306 0.000 0.929 11 T CA 0.800 62.783 62.100 -0.194 0.000 1.014 11 T CB -0.164 68.614 68.868 -0.150 0.000 0.914 11 T HN 0.219 8.206 8.240 -0.422 0.000 0.509 12 F N 8.845 128.688 119.950 -0.178 0.000 2.406 12 F HA 0.084 4.497 4.527 -0.190 0.000 0.358 12 F C -1.121 174.449 175.800 -0.383 0.000 1.161 12 F CA -0.692 57.097 58.000 -0.351 0.000 1.185 12 F CB -0.594 37.908 39.000 -0.829 0.000 1.421 12 F HN 0.842 9.101 8.300 0.125 0.115 0.576 13 R N 3.716 124.089 120.500 -0.211 0.000 2.346 13 R HA 0.780 5.083 4.340 -0.410 -0.209 0.311 13 R C 0.198 176.260 176.300 -0.396 0.000 0.983 13 R CA -1.006 54.900 56.100 -0.324 0.000 0.880 13 R CB 1.984 32.159 30.300 -0.208 0.000 1.100 13 R HN -0.300 7.856 8.270 -0.190 0.000 0.453 14 G N 3.362 111.747 108.800 -0.692 0.000 2.489 14 G HA2 0.259 4.070 3.960 -0.249 0.000 0.291 14 G HA3 0.259 4.030 3.960 -0.316 0.000 0.291 14 G C -3.555 171.081 174.900 -0.440 0.000 1.487 14 G CA -0.228 44.593 45.100 -0.465 0.000 0.795 14 G HN -0.034 7.673 8.290 -0.970 0.000 0.513 15 P HA 0.087 4.660 4.420 0.031 -0.134 0.282 15 P C -0.125 177.320 177.300 0.242 0.000 1.249 15 P CA -0.946 62.187 63.100 0.054 0.000 0.806 15 P CB 0.752 32.470 31.700 0.031 0.000 0.984 16 G N 1.946 110.911 108.800 0.275 0.000 3.421 16 G HA2 -0.414 3.634 3.960 0.148 0.000 0.656 16 G HA3 -0.414 3.643 3.960 0.161 0.000 0.656 16 G C -0.348 174.682 174.900 0.218 0.000 1.007 16 G CA -0.294 44.936 45.100 0.217 0.000 0.811 16 G HN -0.440 7.871 8.290 0.218 0.110 0.433 17 c N 4.254 122.906 118.600 0.088 0.000 2.610 17 c HA 0.152 4.364 4.570 -0.597 0.000 0.382 17 c C 0.579 174.532 174.090 -0.227 0.000 1.287 17 c CA -2.183 54.036 56.329 -0.183 0.000 1.640 17 c CB -2.566 39.915 42.510 -0.049 0.000 2.335 17 c HN 0.491 8.796 8.230 0.126 0.000 0.577 18 P HA 0.028 4.386 4.420 -0.104 0.000 0.209 18 P C -0.917 176.282 177.300 -0.167 0.000 1.185 18 P CA 0.338 63.339 63.100 -0.166 0.000 0.902 18 P CB 0.556 32.191 31.700 -0.109 0.000 0.750 19 T N -0.930 113.493 114.554 -0.219 0.000 2.837 19 T HA 0.048 4.300 4.350 -0.164 0.000 0.285 19 T C -0.480 174.059 174.700 -0.268 0.000 0.984 19 T CA -0.355 61.610 62.100 -0.224 0.000 1.049 19 T CB 1.402 70.119 68.868 -0.251 0.000 0.947 19 T HN -0.058 8.039 8.240 -0.238 0.000 0.472 20 V N 1.913 121.711 119.914 -0.194 0.000 2.502 20 V HA 0.054 4.053 4.120 -0.202 0.000 0.261 20 V C -0.382 175.632 176.094 -0.134 0.000 0.996 20 V CA -0.811 61.391 62.300 -0.165 0.000 1.095 20 V CB 1.059 32.815 31.823 -0.112 0.000 1.325 20 V HN -0.012 8.080 8.190 -0.162 0.000 0.574 21 K N 3.804 124.106 120.400 -0.164 0.000 2.219 21 K HA 0.221 4.480 4.320 -0.102 0.000 0.258 21 K C -0.958 175.585 176.600 -0.095 0.000 1.008 21 K CA -1.629 54.582 56.287 -0.127 0.000 0.928 21 K CB -0.510 31.903 32.500 -0.145 0.000 0.983 21 K HN -0.203 7.826 8.250 -0.219 0.090 0.484 25 S N 6.504 122.231 115.700 0.045 0.000 3.729 25 S HA 0.105 4.599 4.470 0.039 0.000 0.235 25 S C -0.276 174.374 174.600 0.084 0.000 1.367 25 S CA -0.530 57.702 58.200 0.054 0.000 0.907 25 S CB -0.235 62.998 63.200 0.055 0.000 1.471 25 S HN 0.248 8.595 8.310 0.062 0.000 0.476 26 L N 4.613 125.881 121.223 0.075 0.000 2.350 26 L HA 0.140 4.584 4.340 0.174 0.000 0.275 26 L C 0.265 177.203 176.870 0.114 0.000 1.099 26 L CA 0.196 55.104 54.840 0.114 0.000 0.808 26 L CB 1.122 43.222 42.059 0.068 0.000 1.149 26 L HN -0.413 7.809 8.230 0.046 0.036 0.442 27 R N 3.553 124.147 120.500 0.156 0.000 3.135 27 R HA 0.132 4.526 4.340 0.090 0.000 0.343 27 R C 0.577 176.962 176.300 0.141 0.000 1.227 27 R CA -0.488 55.685 56.100 0.121 0.000 1.227 27 R CB -0.367 29.992 30.300 0.098 0.000 1.436 27 R HN 0.409 8.814 8.270 0.225 0.000 0.595 28 c N 0.271 118.956 118.600 0.142 0.000 2.432 28 c HA -0.204 4.503 4.570 0.229 0.000 0.277 28 c C -0.425 173.728 174.090 0.104 0.000 1.249 28 c CA 1.721 58.138 56.329 0.147 0.000 1.725 28 c CB -0.223 42.349 42.510 0.103 0.000 2.028 28 c HN 0.348 8.566 8.230 0.134 0.093 0.477 29 E N 0.000 120.242 120.200 0.070 0.000 0.000 29 E HA 0.000 4.381 4.350 0.052 0.000 0.000 29 E CA 0.000 56.431 56.400 0.051 0.000 0.000 29 E CB 0.000 29.724 29.700 0.041 0.000 0.000 29 E HN 0.000 8.400 8.360 0.066 0.000 0.000