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 2g6q_1_A DATA FIRST_RESID 212 DATA SEQUENCE EPTYCLCNQV SYGEMIGCDN EQCPIEWFHF SCVSLTYKPK GKWYCPKCRG DATA SEQUENCE DN 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 212 E HA 0.000 nan 4.350 nan 0.000 0.291 212 E C 0.000 176.578 176.600 -0.037 0.000 1.382 212 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 212 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 213 P HA 0.243 nan 4.420 nan 0.000 0.268 213 P C -0.865 176.252 177.300 -0.306 0.000 1.204 213 P CA 0.223 63.202 63.100 -0.202 0.000 0.768 213 P CB 1.182 32.784 31.700 -0.165 0.000 0.842 214 T N -0.354 113.926 114.554 -0.456 0.000 2.940 214 T HA 0.722 5.071 4.350 -0.001 0.000 0.288 214 T C -0.694 173.620 174.700 -0.644 0.000 1.033 214 T CA -0.567 61.339 62.100 -0.324 0.000 1.033 214 T CB 0.988 69.786 68.868 -0.117 0.000 1.079 214 T HN 0.266 nan 8.240 nan 0.000 0.496 215 Y N -0.955 119.333 120.300 -0.020 0.000 2.889 215 Y HA 0.651 5.200 4.550 -0.001 0.000 0.317 215 Y C 0.927 176.740 175.900 -0.144 0.000 1.414 215 Y CA -1.022 57.014 58.100 -0.106 0.000 1.091 215 Y CB 0.505 38.877 38.460 -0.148 0.000 1.358 215 Y HN 1.259 nan 8.280 nan 0.000 0.487 216 C N -0.352 118.837 119.300 -0.185 0.000 0.168 216 C HA -0.278 4.181 4.460 -0.001 0.000 0.017 216 C C 1.602 176.556 174.990 -0.058 0.000 0.171 216 C CA 0.322 59.159 59.018 -0.302 0.000 0.499 216 C CB -1.238 26.538 27.740 0.060 0.000 3.212 216 C HN 0.820 nan 8.230 nan 0.000 1.118 217 L N 1.252 122.583 121.223 0.180 0.000 2.270 217 L HA 0.040 4.379 4.340 -0.001 0.000 0.210 217 L C 2.377 179.344 176.870 0.162 0.000 1.104 217 L CA 1.661 56.628 54.840 0.211 0.000 0.804 217 L CB -0.755 41.478 42.059 0.290 0.000 0.937 217 L HN 0.933 nan 8.230 nan 0.000 0.450 218 C N -2.106 117.308 119.300 0.191 0.000 2.481 218 C HA 0.170 4.629 4.460 -0.001 0.000 0.275 218 C C 1.249 176.318 174.990 0.132 0.000 1.419 218 C CA -0.710 58.405 59.018 0.162 0.000 1.773 218 C CB -1.120 26.734 27.740 0.190 0.000 1.862 218 C HN 0.701 nan 8.230 nan 0.000 0.530 219 N N 1.335 120.111 118.700 0.126 0.000 2.738 219 N HA -0.120 4.619 4.740 -0.001 0.000 0.249 219 N C -0.732 174.840 175.510 0.103 0.000 1.047 219 N CA 1.092 54.189 53.050 0.079 0.000 0.707 219 N CB -0.698 37.815 38.487 0.043 0.000 0.937 219 N HN 0.724 nan 8.380 nan 0.000 0.545 220 Q N -0.473 119.446 119.800 0.198 0.000 2.306 220 Q HA 0.530 4.869 4.340 -0.001 0.000 0.269 220 Q C 0.946 177.116 176.000 0.283 0.000 1.053 220 Q CA -0.715 55.218 55.803 0.216 0.000 0.879 220 Q CB 1.570 30.454 28.738 0.243 0.000 1.344 220 Q HN 0.160 nan 8.270 nan 0.000 0.464 221 V N -1.171 118.896 119.914 0.254 0.000 3.376 221 V HA 0.262 4.381 4.120 -0.001 0.000 0.303 221 V C 0.581 176.922 176.094 0.411 0.000 1.100 221 V CA -0.678 61.783 62.300 0.269 0.000 1.126 221 V CB 0.643 32.576 31.823 0.183 0.000 1.085 221 V HN 0.724 nan 8.190 nan 0.000 0.480 222 S N 1.984 117.872 115.700 0.313 0.000 2.549 222 S HA 0.533 5.002 4.470 -0.001 0.000 0.279 222 S C -0.715 173.998 174.600 0.188 0.000 1.321 222 S CA -0.102 58.168 58.200 0.116 0.000 1.054 222 S CB -0.468 62.662 63.200 -0.117 0.000 0.899 222 S HN 1.424 nan 8.310 nan 0.000 0.497 223 Y N 1.284 121.679 120.300 0.158 0.000 2.565 223 Y HA 0.622 5.171 4.550 -0.002 0.000 0.330 223 Y C 0.163 176.088 175.900 0.042 0.000 1.150 223 Y CA -0.726 57.411 58.100 0.061 0.000 1.055 223 Y CB 0.297 38.771 38.460 0.023 0.000 1.337 223 Y HN 1.100 nan 8.280 nan 0.000 0.457 224 G N 1.964 110.870 108.800 0.177 0.000 2.578 224 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.275 224 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.275 224 G C -0.728 174.062 174.900 -0.184 0.000 1.271 224 G CA 0.228 45.341 45.100 0.022 0.000 0.941 224 G HN 0.995 nan 8.290 nan 0.000 0.564 225 E N 0.122 120.098 120.200 -0.374 0.000 2.283 225 E HA 0.566 4.915 4.350 -0.001 0.000 0.278 225 E C 0.278 176.511 176.600 -0.612 0.000 1.027 225 E CA -0.034 55.956 56.400 -0.683 0.000 0.843 225 E CB 1.080 29.972 29.700 -1.346 0.000 1.062 225 E HN 0.434 nan 8.360 nan 0.000 0.401 226 M N 2.623 122.024 119.600 -0.333 0.000 2.591 226 M HA 0.500 4.979 4.480 -0.001 0.000 0.306 226 M C -0.736 175.765 176.300 0.334 0.000 1.190 226 M CA -0.864 54.436 55.300 -0.000 0.000 0.889 226 M CB 2.365 34.863 32.600 -0.170 0.000 1.728 226 M HN 0.487 nan 8.290 nan 0.000 0.458 227 I N 0.488 121.270 120.570 0.353 0.000 2.530 227 I HA 0.748 4.917 4.170 -0.001 0.000 0.297 227 I C -0.348 175.776 176.117 0.011 0.000 1.011 227 I CA -0.384 60.973 61.300 0.096 0.000 1.107 227 I CB 1.792 39.456 38.000 -0.560 0.000 1.285 227 I HN 0.764 nan 8.210 nan 0.000 0.436 228 G N 5.700 114.321 108.800 -0.300 0.000 2.372 228 G HA2 0.343 4.302 3.960 -0.001 0.000 0.323 228 G HA3 0.343 4.302 3.960 -0.001 0.000 0.323 228 G C -0.843 174.019 174.900 -0.063 0.000 1.152 228 G CA -0.402 44.292 45.100 -0.677 0.000 0.906 228 G HN 0.768 nan 8.290 nan 0.000 0.460 229 C N 2.466 121.866 119.300 0.166 0.000 2.634 229 C HA 0.121 4.581 4.460 -0.001 0.000 0.418 229 C C 1.231 176.229 174.990 0.013 0.000 1.373 229 C CA -0.329 58.806 59.018 0.195 0.000 1.756 229 C CB -0.208 27.645 27.740 0.189 0.000 2.589 229 C HN 0.777 nan 8.230 nan 0.000 0.602 230 D N 2.666 123.025 120.400 -0.067 0.000 2.363 230 D HA -0.006 4.633 4.640 -0.001 0.000 0.226 230 D C 0.363 176.758 176.300 0.158 0.000 1.020 230 D CA 0.698 54.664 54.000 -0.056 0.000 0.892 230 D CB -0.221 40.400 40.800 -0.298 0.000 0.900 230 D HN 0.636 nan 8.370 nan 0.000 0.531 231 N N 1.326 120.145 118.700 0.198 0.000 2.406 231 N HA -0.016 4.724 4.740 -0.001 0.000 0.251 231 N C 0.827 176.376 175.510 0.064 0.000 1.069 231 N CA 0.056 53.190 53.050 0.140 0.000 0.947 231 N CB 0.730 39.273 38.487 0.092 0.000 1.111 231 N HN -0.058 nan 8.380 nan 0.000 0.497 232 E N 1.591 121.819 120.200 0.047 0.000 2.219 232 E HA -0.184 4.165 4.350 -0.001 0.000 0.198 232 E C 0.358 176.973 176.600 0.025 0.000 0.998 232 E CA 1.025 57.441 56.400 0.027 0.000 0.818 232 E CB 0.243 29.958 29.700 0.026 0.000 0.741 232 E HN 0.661 nan 8.360 nan 0.000 0.477 233 Q N -0.143 119.672 119.800 0.025 0.000 2.246 233 Q HA 0.058 4.397 4.340 -0.001 0.000 0.202 233 Q C 0.079 176.098 176.000 0.032 0.000 0.883 233 Q CA -0.045 55.772 55.803 0.023 0.000 0.952 233 Q CB -0.048 28.698 28.738 0.013 0.000 1.078 233 Q HN 0.197 nan 8.270 nan 0.000 0.493 234 C N 2.521 121.848 119.300 0.045 0.000 2.634 234 C HA 0.089 4.549 4.460 -0.001 0.000 0.418 234 C C -0.805 174.227 174.990 0.069 0.000 1.373 234 C CA -1.112 57.949 59.018 0.071 0.000 1.756 234 C CB 0.264 28.071 27.740 0.111 0.000 2.589 234 C HN 0.299 nan 8.230 nan 0.000 0.602 235 P HA -0.007 nan 4.420 nan 0.000 0.219 235 P C 1.105 178.437 177.300 0.053 0.000 1.150 235 P CA 1.404 64.537 63.100 0.056 0.000 0.814 235 P CB 0.143 31.874 31.700 0.052 0.000 0.787 236 I N -2.041 118.567 120.570 0.064 0.000 2.685 236 I HA -0.033 4.136 4.170 -0.001 0.000 0.251 236 I C 1.901 178.001 176.117 -0.029 0.000 1.102 236 I CA 0.644 61.925 61.300 -0.033 0.000 1.442 236 I CB -0.122 37.765 38.000 -0.189 0.000 1.194 236 I HN -0.013 nan 8.210 nan 0.000 0.448 237 E N 0.098 120.324 120.200 0.043 0.000 4.308 237 E HA -0.297 4.053 4.350 -0.001 0.000 0.178 237 E C -0.399 176.129 176.600 -0.119 0.000 1.202 237 E CA 1.394 57.774 56.400 -0.033 0.000 2.440 237 E CB -1.211 28.372 29.700 -0.194 0.000 1.767 237 E HN 0.363 nan 8.360 nan 0.000 0.455 238 W N 0.337 121.585 121.300 -0.088 0.000 2.417 238 W HA 0.650 5.309 4.660 -0.001 0.000 0.317 238 W C -0.376 175.859 176.519 -0.474 0.000 1.121 238 W CA -0.616 56.624 57.345 -0.175 0.000 1.208 238 W CB 0.694 29.899 29.460 -0.424 0.000 1.253 238 W HN 0.061 nan 8.180 nan 0.000 0.533 239 F N 0.563 120.584 119.950 0.118 0.000 2.576 239 F HA 0.321 4.847 4.527 -0.002 0.000 0.313 239 F C -0.020 175.712 175.800 -0.114 0.000 1.078 239 F CA -1.558 56.451 58.000 0.015 0.000 0.921 239 F CB 1.153 40.249 39.000 0.161 0.000 1.232 239 F HN 0.222 nan 8.300 nan 0.000 0.459 240 H N 1.874 121.041 119.070 0.162 0.000 2.652 240 H HA 0.174 4.729 4.556 -0.002 0.000 0.349 240 H C 0.814 176.273 175.328 0.218 0.000 1.099 240 H CA 0.075 56.132 56.048 0.016 0.000 1.417 240 H CB 0.682 30.310 29.762 -0.223 0.000 1.457 240 H HN 0.660 nan 8.280 nan 0.000 0.568 241 F N 0.847 120.820 119.950 0.038 0.000 2.091 241 F HA -0.339 4.188 4.527 -0.001 0.000 0.299 241 F C 2.632 178.463 175.800 0.051 0.000 1.103 241 F CA 1.151 59.144 58.000 -0.013 0.000 1.228 241 F CB -0.107 38.865 39.000 -0.046 0.000 0.984 241 F HN 0.631 nan 8.300 nan 0.000 0.477 242 S N -0.809 115.077 115.700 0.308 0.000 2.383 242 S HA -0.242 4.227 4.470 -0.001 0.000 0.229 242 S C 1.829 176.547 174.600 0.198 0.000 1.030 242 S CA 1.431 59.760 58.200 0.215 0.000 1.002 242 S CB -1.388 61.939 63.200 0.212 0.000 0.829 242 S HN 0.438 nan 8.310 nan 0.000 0.467 243 C N 1.667 121.120 119.300 0.254 0.000 2.437 243 C HA 0.173 4.632 4.460 -0.001 0.000 0.283 243 C C 2.089 177.212 174.990 0.222 0.000 1.424 243 C CA 0.454 59.624 59.018 0.253 0.000 1.782 243 C CB -1.286 26.662 27.740 0.347 0.000 1.833 243 C HN 0.702 nan 8.230 nan 0.000 0.532 244 V N -3.160 116.867 119.914 0.188 0.000 3.085 244 V HA 0.366 4.485 4.120 -0.001 0.000 0.345 244 V C 0.579 176.724 176.094 0.086 0.000 1.397 244 V CA 0.065 62.454 62.300 0.149 0.000 1.165 244 V CB -1.052 30.880 31.823 0.183 0.000 1.153 244 V HN 0.319 nan 8.190 nan 0.000 0.495 245 S N 0.875 116.623 115.700 0.080 0.000 3.628 245 S HA -0.151 4.318 4.470 -0.001 0.000 0.373 245 S C -0.148 174.452 174.600 -0.000 0.000 0.968 245 S CA 0.888 59.119 58.200 0.053 0.000 1.215 245 S CB -1.600 61.634 63.200 0.056 0.000 0.912 245 S HN 0.702 nan 8.310 nan 0.000 0.495 246 L N 0.314 121.499 121.223 -0.063 0.000 2.354 246 L HA 0.633 4.972 4.340 -0.001 0.000 0.269 246 L C 1.348 178.161 176.870 -0.096 0.000 1.005 246 L CA -0.191 54.520 54.840 -0.216 0.000 0.819 246 L CB 2.056 43.709 42.059 -0.676 0.000 1.311 246 L HN 0.440 nan 8.230 nan 0.000 0.423 247 T N -2.874 111.641 114.554 -0.066 0.000 2.964 247 T HA 0.248 4.598 4.350 -0.001 0.000 0.250 247 T C -0.048 174.530 174.700 -0.203 0.000 0.982 247 T CA 0.066 62.130 62.100 -0.061 0.000 0.959 247 T CB 0.153 68.959 68.868 -0.104 0.000 1.141 247 T HN 0.269 nan 8.240 nan 0.000 0.494 248 Y N 1.097 121.421 120.300 0.041 0.000 2.536 248 Y HA 0.550 5.098 4.550 -0.002 0.000 0.347 248 Y C 0.046 175.916 175.900 -0.050 0.000 1.000 248 Y CA -1.749 56.406 58.100 0.091 0.000 1.051 248 Y CB 1.665 40.147 38.460 0.037 0.000 1.259 248 Y HN -0.102 nan 8.280 nan 0.000 0.468 249 K N 3.812 124.364 120.400 0.252 0.000 2.430 249 K HA 0.133 4.452 4.320 -0.001 0.000 0.280 249 K C -2.446 174.154 176.600 0.001 0.000 1.063 249 K CA -1.032 55.318 56.287 0.106 0.000 1.071 249 K CB 0.137 32.745 32.500 0.180 0.000 0.899 249 K HN 0.366 nan 8.250 nan 0.000 0.473 250 P HA 0.032 nan 4.420 nan 0.000 0.270 250 P C -1.224 176.070 177.300 -0.011 0.000 1.223 250 P CA -0.294 62.771 63.100 -0.059 0.000 0.785 250 P CB 0.512 32.167 31.700 -0.076 0.000 0.923 251 K N 1.224 121.627 120.400 0.005 0.000 2.185 251 K HA 0.605 4.924 4.320 -0.001 0.000 0.269 251 K C 0.348 176.954 176.600 0.010 0.000 0.987 251 K CA 0.469 56.761 56.287 0.008 0.000 0.865 251 K CB 0.406 32.909 32.500 0.005 0.000 1.090 251 K HN 0.723 nan 8.250 nan 0.000 0.450 252 G N 2.804 111.608 108.800 0.006 0.000 2.615 252 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.218 252 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.218 252 G C -1.193 173.696 174.900 -0.019 0.000 1.339 252 G CA -0.695 44.406 45.100 0.001 0.000 0.884 252 G HN 0.573 nan 8.290 nan 0.000 0.559 253 K N -0.837 119.532 120.400 -0.051 0.000 2.295 253 K HA 0.444 4.763 4.320 -0.001 0.000 0.270 253 K C -0.638 175.814 176.600 -0.248 0.000 1.011 253 K CA -0.040 56.134 56.287 -0.189 0.000 0.953 253 K CB 1.395 33.773 32.500 -0.203 0.000 0.956 253 K HN 0.670 nan 8.250 nan 0.000 0.477 254 W N 2.916 123.826 121.300 -0.650 0.000 2.957 254 W HA 0.339 4.999 4.660 -0.000 0.000 0.336 254 W C -1.636 174.416 176.519 -0.779 0.000 1.087 254 W CA -0.581 56.437 57.345 -0.545 0.000 1.235 254 W CB 1.003 30.271 29.460 -0.319 0.000 1.399 254 W HN 0.461 nan 8.180 nan 0.000 0.480 255 Y N 5.589 125.246 120.300 -1.071 0.000 2.425 255 Y HA 0.410 4.959 4.550 -0.001 0.000 0.344 255 Y C 0.978 175.859 175.900 -1.699 0.000 0.969 255 Y CA -1.262 56.230 58.100 -1.012 0.000 1.052 255 Y CB 1.003 39.144 38.460 -0.533 0.000 1.215 255 Y HN 0.643 nan 8.280 nan 0.000 0.451 256 C N 1.901 120.407 119.300 -1.323 0.000 2.745 256 C HA 0.169 4.628 4.460 -0.001 0.000 0.387 256 C C -1.250 173.360 174.990 -0.632 0.000 1.312 256 C CA -1.198 57.079 59.018 -1.235 0.000 2.204 256 C CB 0.797 27.920 27.740 -1.028 0.000 2.686 256 C HN 0.708 nan 8.230 nan 0.000 0.705 257 P HA -0.160 nan 4.420 nan 0.000 0.216 257 P C 1.683 178.898 177.300 -0.142 0.000 1.153 257 P CA 2.095 65.072 63.100 -0.205 0.000 0.858 257 P CB -0.049 31.595 31.700 -0.094 0.000 0.789 258 K N -0.380 119.960 120.400 -0.100 0.000 2.002 258 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 258 K C 1.883 178.437 176.600 -0.078 0.000 1.048 258 K CA 1.895 58.157 56.287 -0.041 0.000 0.930 258 K CB -1.278 31.244 32.500 0.037 0.000 0.714 258 K HN 0.081 nan 8.250 nan 0.000 0.438 259 C N 1.252 120.485 119.300 -0.111 0.000 2.450 259 C HA 0.030 4.490 4.460 -0.001 0.000 0.279 259 C C 2.325 177.202 174.990 -0.189 0.000 1.335 259 C CA 0.918 59.858 59.018 -0.130 0.000 1.749 259 C CB -0.991 26.687 27.740 -0.104 0.000 1.963 259 C HN 0.573 nan 8.230 nan 0.000 0.501 260 R N 1.192 121.568 120.500 -0.207 0.000 2.299 260 R HA 0.239 4.578 4.340 -0.001 0.000 0.197 260 R C 1.175 177.384 176.300 -0.152 0.000 0.971 260 R CA 1.038 57.016 56.100 -0.203 0.000 1.030 260 R CB -0.333 29.844 30.300 -0.205 0.000 0.932 260 R HN 0.431 nan 8.270 nan 0.000 0.477 261 G N 1.100 109.825 108.800 -0.125 0.000 2.164 261 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.212 261 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.212 261 G C -0.930 173.929 174.900 -0.068 0.000 1.031 261 G CA -0.090 44.956 45.100 -0.089 0.000 0.730 261 G HN 0.411 nan 8.290 nan 0.000 0.501 262 D N -0.493 119.867 120.400 -0.068 0.000 2.326 262 D HA 0.531 5.170 4.640 -0.001 0.000 0.251 262 D C 0.522 176.807 176.300 -0.025 0.000 1.023 262 D CA -0.400 53.573 54.000 -0.045 0.000 0.966 262 D CB 1.387 42.158 40.800 -0.048 0.000 1.156 262 D HN 0.214 nan 8.370 nan 0.000 0.494 263 N N 0.000 118.693 118.700 -0.012 0.000 1.763 263 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 263 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 263 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 263 N HN 0.000 nan 8.380 nan 0.000 0.667