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 1icf_1_B DATA FIRST_RESID 179 DATA SEQUENCE NNKYWLVKNS WGEEWGMGGY VKMAKDRRNH CGIASAASYP TV 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 179 N HA 0.000 nan 4.740 nan 0.000 0.220 179 N C 0.000 175.519 175.510 0.014 0.000 1.280 179 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 179 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 180 N N 0.904 119.606 118.700 0.004 0.000 2.122 180 N HA -0.219 4.521 4.740 -0.001 0.000 0.199 180 N C -0.256 175.264 175.510 0.018 0.000 1.007 180 N CA 1.810 54.867 53.050 0.011 0.000 0.892 180 N CB -0.376 38.102 38.487 -0.015 0.000 1.050 180 N HN 0.441 nan 8.380 nan 0.000 0.468 181 K N -0.483 119.889 120.400 -0.046 0.000 2.118 181 K HA 0.359 4.678 4.320 -0.001 0.000 0.267 181 K C -0.898 175.649 176.600 -0.089 0.000 0.991 181 K CA -0.614 55.575 56.287 -0.163 0.000 0.916 181 K CB 1.002 33.357 32.500 -0.241 0.000 1.041 181 K HN 0.402 nan 8.250 nan 0.000 0.455 182 Y N -1.838 118.336 120.300 -0.210 0.000 2.597 182 Y HA 0.562 5.111 4.550 -0.001 0.000 0.340 182 Y C -1.752 174.022 175.900 -0.209 0.000 1.097 182 Y CA -1.697 56.316 58.100 -0.146 0.000 1.037 182 Y CB 0.753 39.196 38.460 -0.028 0.000 1.305 182 Y HN 0.508 nan 8.280 nan 0.000 0.463 183 W N 2.803 124.259 121.300 0.260 0.000 2.469 183 W HA 0.645 5.305 4.660 -0.000 0.000 0.320 183 W C -0.850 175.863 176.519 0.323 0.000 1.086 183 W CA -0.874 56.582 57.345 0.184 0.000 1.211 183 W CB 1.795 31.331 29.460 0.127 0.000 1.298 183 W HN 0.460 nan 8.180 nan 0.000 0.525 184 L N 4.327 125.875 121.223 0.541 0.000 2.260 184 L HA 0.439 4.778 4.340 -0.001 0.000 0.289 184 L C -0.629 176.460 176.870 0.365 0.000 1.057 184 L CA -0.529 54.562 54.840 0.419 0.000 0.811 184 L CB 0.373 42.626 42.059 0.323 0.000 1.184 184 L HN 0.153 nan 8.230 nan 0.000 0.429 185 V N 5.164 125.283 119.914 0.340 0.000 2.495 185 V HA 0.322 4.441 4.120 -0.001 0.000 0.298 185 V C 0.011 176.210 176.094 0.175 0.000 1.031 185 V CA -0.882 61.554 62.300 0.225 0.000 0.871 185 V CB 2.037 33.943 31.823 0.139 0.000 0.988 185 V HN 0.594 nan 8.190 nan 0.000 0.432 186 K N 3.819 124.215 120.400 -0.007 0.000 2.234 186 K HA 0.351 4.670 4.320 -0.001 0.000 0.277 186 K C -0.358 176.033 176.600 -0.348 0.000 1.038 186 K CA -0.416 55.625 56.287 -0.411 0.000 0.888 186 K CB 0.784 33.090 32.500 -0.323 0.000 1.091 186 K HN 0.711 nan 8.250 nan 0.000 0.467 187 N N 0.682 119.131 118.700 -0.419 0.000 2.491 187 N HA 0.192 4.931 4.740 -0.001 0.000 0.279 187 N C -0.634 174.595 175.510 -0.469 0.000 1.236 187 N CA -0.414 52.299 53.050 -0.561 0.000 0.982 187 N CB 1.364 39.322 38.487 -0.882 0.000 1.194 187 N HN 0.542 nan 8.380 nan 0.000 0.582 188 S N -0.348 115.017 115.700 -0.558 0.000 2.668 188 S HA 0.286 4.755 4.470 -0.001 0.000 0.244 188 S C -0.621 173.997 174.600 0.031 0.000 1.140 188 S CA -0.691 57.378 58.200 -0.218 0.000 1.134 188 S CB -0.527 62.597 63.200 -0.127 0.000 0.954 188 S HN 0.524 nan 8.310 nan 0.000 0.490 189 W N 2.093 123.289 121.300 -0.172 0.000 2.862 189 W HA 0.625 5.284 4.660 -0.002 0.000 0.426 189 W C 1.070 177.582 176.519 -0.013 0.000 0.950 189 W CA -0.611 56.648 57.345 -0.143 0.000 2.150 189 W CB -0.508 28.766 29.460 -0.310 0.000 1.161 189 W HN 0.756 nan 8.180 nan 0.000 0.696 190 G N 0.990 109.901 108.800 0.185 0.000 2.781 190 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.683 190 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.683 190 G C 0.446 175.455 174.900 0.183 0.000 1.390 190 G CA -0.307 44.884 45.100 0.152 0.000 0.850 190 G HN 0.220 nan 8.290 nan 0.000 0.557 191 E N 0.145 120.431 120.200 0.143 0.000 2.482 191 E HA 0.042 4.391 4.350 -0.001 0.000 0.196 191 E C 2.136 178.829 176.600 0.155 0.000 1.047 191 E CA 1.130 57.617 56.400 0.145 0.000 0.869 191 E CB 0.075 29.841 29.700 0.110 0.000 0.836 191 E HN 0.709 nan 8.360 nan 0.000 0.520 192 E N -0.218 120.087 120.200 0.175 0.000 2.216 192 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 192 E C 0.324 177.042 176.600 0.197 0.000 0.988 192 E CA 0.147 56.639 56.400 0.155 0.000 0.834 192 E CB 0.024 29.807 29.700 0.138 0.000 0.772 192 E HN 0.212 nan 8.360 nan 0.000 0.479 193 W N 1.875 123.239 121.300 0.107 0.000 2.251 193 W HA 0.325 4.985 4.660 0.000 0.000 0.329 193 W C 1.153 177.730 176.519 0.097 0.000 1.234 193 W CA 1.042 58.469 57.345 0.136 0.000 1.228 193 W CB 0.509 30.126 29.460 0.261 0.000 1.135 193 W HN 0.266 nan 8.180 nan 0.000 0.576 194 G N 4.206 112.340 108.800 -1.110 0.000 2.582 194 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.288 194 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.288 194 G C -0.186 174.489 174.900 -0.376 0.000 1.247 194 G CA 0.581 45.046 45.100 -1.057 0.000 0.972 194 G HN 0.697 nan 8.290 nan 0.000 0.557 195 M N 2.106 121.575 119.600 -0.218 0.000 2.852 195 M HA 0.436 4.916 4.480 -0.001 0.000 0.321 195 M C 1.278 177.624 176.300 0.077 0.000 1.337 195 M CA 0.859 56.122 55.300 -0.061 0.000 1.406 195 M CB 0.328 32.898 32.600 -0.050 0.000 1.152 195 M HN 2.074 nan 8.290 nan 0.000 0.508 196 G N 1.111 109.957 108.800 0.077 0.000 2.249 196 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.273 196 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.273 196 G C 0.754 175.799 174.900 0.241 0.000 1.036 196 G CA 0.468 45.661 45.100 0.156 0.000 0.824 196 G HN 1.156 nan 8.290 nan 0.000 0.504 197 G N -2.858 106.073 108.800 0.219 0.000 2.175 197 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 197 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 197 G C 0.265 175.228 174.900 0.106 0.000 0.982 197 G CA 0.765 45.997 45.100 0.219 0.000 0.641 197 G HN 1.275 nan 8.290 nan 0.000 0.527 198 Y N -1.167 119.230 120.300 0.161 0.000 2.567 198 Y HA 0.754 5.304 4.550 -0.000 0.000 0.333 198 Y C 0.333 176.283 175.900 0.083 0.000 1.106 198 Y CA -0.584 57.597 58.100 0.134 0.000 1.157 198 Y CB 2.334 40.829 38.460 0.057 0.000 1.277 198 Y HN 0.388 nan 8.280 nan 0.000 0.490 199 V N 1.912 121.998 119.914 0.287 0.000 2.888 199 V HA 0.457 4.576 4.120 -0.001 0.000 0.309 199 V C -1.577 174.610 176.094 0.154 0.000 1.114 199 V CA -1.157 61.237 62.300 0.157 0.000 0.940 199 V CB 2.013 34.005 31.823 0.282 0.000 1.021 199 V HN 0.725 nan 8.190 nan 0.000 0.426 200 K N 7.161 127.588 120.400 0.044 0.000 2.268 200 K HA 0.538 4.858 4.320 -0.001 0.000 0.276 200 K C -0.488 176.204 176.600 0.152 0.000 1.080 200 K CA -0.351 55.952 56.287 0.027 0.000 0.910 200 K CB 0.990 33.291 32.500 -0.332 0.000 1.163 200 K HN 0.600 nan 8.250 nan 0.000 0.465 201 M N 2.015 121.791 119.600 0.293 0.000 2.277 201 M HA 0.251 4.730 4.480 -0.001 0.000 0.350 201 M C 0.361 176.870 176.300 0.349 0.000 1.180 201 M CA -0.653 54.842 55.300 0.325 0.000 1.103 201 M CB 1.320 34.140 32.600 0.367 0.000 1.577 201 M HN 0.581 nan 8.290 nan 0.000 0.459 202 A N 3.489 126.468 122.820 0.265 0.000 2.566 202 A HA 0.091 4.410 4.320 -0.001 0.000 0.245 202 A C 0.142 177.857 177.584 0.218 0.000 1.056 202 A CA 0.335 52.459 52.037 0.145 0.000 0.757 202 A CB -0.176 18.782 19.000 -0.070 0.000 0.979 202 A HN 0.821 nan 8.150 nan 0.000 0.508 203 K N 2.126 122.544 120.400 0.030 0.000 2.156 203 K HA 0.365 4.684 4.320 -0.001 0.000 0.254 203 K C -0.676 175.882 176.600 -0.069 0.000 0.950 203 K CA -0.491 55.706 56.287 -0.151 0.000 0.849 203 K CB 0.676 32.706 32.500 -0.784 0.000 1.100 203 K HN 0.701 nan 8.250 nan 0.000 0.434 204 D N 2.328 122.746 120.400 0.031 0.000 2.772 204 D HA -0.151 4.488 4.640 -0.001 0.000 0.233 204 D C -0.518 175.806 176.300 0.041 0.000 1.143 204 D CA 0.574 54.593 54.000 0.032 0.000 0.700 204 D CB -0.272 40.499 40.800 -0.048 0.000 1.076 204 D HN 0.548 nan 8.370 nan 0.000 0.430 205 R N 0.250 120.800 120.500 0.083 0.000 2.791 205 R HA 0.212 4.551 4.340 -0.001 0.000 0.357 205 R C 0.407 176.769 176.300 0.103 0.000 1.173 205 R CA -0.531 55.603 56.100 0.058 0.000 1.060 205 R CB 0.027 30.326 30.300 -0.003 0.000 1.406 205 R HN 0.247 nan 8.270 nan 0.000 0.580 206 R N 1.287 121.848 120.500 0.103 0.000 3.201 206 R HA -0.209 4.130 4.340 -0.001 0.000 0.254 206 R C -0.381 175.996 176.300 0.128 0.000 0.978 206 R CA 0.499 56.660 56.100 0.101 0.000 0.661 206 R CB -1.612 28.734 30.300 0.076 0.000 1.170 206 R HN 0.395 nan 8.270 nan 0.000 0.430 207 N N 0.342 119.135 118.700 0.155 0.000 2.738 207 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 207 N C -0.484 175.119 175.510 0.154 0.000 1.047 207 N CA 1.415 54.551 53.050 0.143 0.000 0.707 207 N CB -0.747 37.790 38.487 0.083 0.000 0.937 207 N HN 0.600 nan 8.380 nan 0.000 0.545 208 H N 0.257 119.389 119.070 0.103 0.000 3.070 208 H HA 0.176 4.731 4.556 -0.001 0.000 0.313 208 H C 1.151 176.524 175.328 0.075 0.000 0.997 208 H CA 1.396 57.499 56.048 0.091 0.000 1.438 208 H CB 0.036 29.867 29.762 0.116 0.000 1.455 208 H HN 0.426 nan 8.280 nan 0.000 0.575 209 C N 3.237 122.312 119.300 -0.375 0.000 4.326 209 C HA -0.164 4.295 4.460 -0.001 0.000 0.284 209 C C 1.687 176.612 174.990 -0.108 0.000 1.419 209 C CA 1.100 59.961 59.018 -0.262 0.000 1.920 209 C CB -2.346 25.234 27.740 -0.265 0.000 1.306 209 C HN 1.460 nan 8.230 nan 0.000 0.786 210 G N -0.356 108.407 108.800 -0.062 0.000 2.198 210 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 210 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 210 G C 0.570 175.434 174.900 -0.061 0.000 1.025 210 G CA 0.586 45.660 45.100 -0.043 0.000 0.769 210 G HN 1.052 nan 8.290 nan 0.000 0.507 211 I N -0.159 120.369 120.570 -0.070 0.000 2.315 211 I HA 0.018 4.187 4.170 -0.001 0.000 0.251 211 I C 2.465 178.464 176.117 -0.197 0.000 1.125 211 I CA 2.538 63.743 61.300 -0.157 0.000 1.392 211 I CB 0.063 37.926 38.000 -0.229 0.000 1.065 211 I HN 0.445 nan 8.210 nan 0.000 0.424 212 A N -1.446 121.301 122.820 -0.123 0.000 2.387 212 A HA 0.184 4.503 4.320 -0.001 0.000 0.234 212 A C 2.041 179.591 177.584 -0.056 0.000 1.253 212 A CA 0.438 52.413 52.037 -0.103 0.000 0.894 212 A CB -0.252 18.722 19.000 -0.043 0.000 0.963 212 A HN 0.366 nan 8.150 nan 0.000 0.508 213 S N -0.010 115.660 115.700 -0.050 0.000 2.436 213 S HA 0.233 4.703 4.470 -0.001 0.000 0.228 213 S C 1.111 175.688 174.600 -0.038 0.000 1.014 213 S CA 0.940 59.120 58.200 -0.034 0.000 0.950 213 S CB 0.125 63.308 63.200 -0.029 0.000 0.784 213 S HN 0.874 nan 8.310 nan 0.000 0.504 214 A N 0.890 123.680 122.820 -0.052 0.000 3.410 214 A HA 0.744 5.063 4.320 -0.001 0.000 0.276 214 A C -0.134 177.417 177.584 -0.055 0.000 0.995 214 A CA -0.461 51.548 52.037 -0.048 0.000 0.934 214 A CB 0.106 19.079 19.000 -0.044 0.000 1.191 214 A HN 0.315 nan 8.150 nan 0.000 0.511 215 A N 1.029 123.817 122.820 -0.054 0.000 2.301 215 A HA 0.878 5.198 4.320 -0.001 0.000 0.312 215 A C 0.391 177.965 177.584 -0.017 0.000 1.182 215 A CA 0.309 52.318 52.037 -0.048 0.000 0.826 215 A CB 0.478 19.438 19.000 -0.067 0.000 1.134 215 A HN 1.805 nan 8.150 nan 0.000 0.501 216 S N 0.526 116.229 115.700 0.005 0.000 2.611 216 S HA 0.820 5.289 4.470 -0.001 0.000 0.268 216 S C -0.976 173.672 174.600 0.080 0.000 1.156 216 S CA -0.513 57.678 58.200 -0.014 0.000 0.817 216 S CB 0.932 64.079 63.200 -0.089 0.000 1.122 216 S HN 1.828 nan 8.310 nan 0.000 0.466 217 Y N -1.328 118.957 120.300 -0.024 0.000 2.638 217 Y HA 0.909 5.458 4.550 -0.001 0.000 0.335 217 Y C -3.112 172.780 175.900 -0.013 0.000 1.155 217 Y CA -1.893 56.196 58.100 -0.018 0.000 1.046 217 Y CB 0.041 38.493 38.460 -0.013 0.000 1.303 217 Y HN 0.730 nan 8.280 nan 0.000 0.460 218 P HA 0.427 nan 4.420 nan 0.000 0.287 218 P C -1.153 176.223 177.300 0.128 0.000 1.279 218 P CA -0.582 62.538 63.100 0.033 0.000 0.867 218 P CB 1.946 33.671 31.700 0.042 0.000 1.127 219 T N -1.416 113.166 114.554 0.047 0.000 2.795 219 T HA 0.595 4.944 4.350 -0.001 0.000 0.282 219 T C 0.380 175.113 174.700 0.056 0.000 0.980 219 T CA -0.574 61.576 62.100 0.083 0.000 1.012 219 T CB 0.961 69.857 68.868 0.045 0.000 0.936 219 T HN 0.413 nan 8.240 nan 0.000 0.457 220 V N 0.000 119.951 119.914 0.062 0.000 2.409 220 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 220 V CA 0.000 62.325 62.300 0.041 0.000 1.235 220 V CB 0.000 31.848 31.823 0.042 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556