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 1nay_1_C DATA FIRST_RESID 306 DATA SEQUENCE GPPGPPGPPG PPGPPGPPGP PGPPGPPGSG YIPEAPRDGQ AYVRKDGEWV DATA SEQUENCE LLSTFL 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 306 G HA2 0.000 nan 3.960 nan 0.000 0.244 306 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 306 G C 0.000 174.900 174.900 0.000 0.000 0.946 306 G CA 0.000 45.100 45.100 0.000 0.000 0.502 307 P HA 0.529 nan 4.420 nan 0.000 0.274 307 P C -2.490 174.810 177.300 0.000 0.000 1.231 307 P CA -0.659 62.441 63.100 0.000 0.000 0.790 307 P CB 0.125 31.825 31.700 0.000 0.000 0.951 308 P HA 0.234 nan 4.420 nan 0.000 0.270 308 P C 0.433 177.733 177.300 0.000 0.000 1.223 308 P CA -0.152 62.949 63.100 0.000 0.000 0.785 308 P CB 0.139 31.839 31.700 0.000 0.000 0.923 309 G N 1.799 110.599 108.800 0.000 0.000 2.636 309 G HA2 0.348 4.308 3.960 0.000 0.000 0.246 309 G HA3 0.348 4.308 3.960 0.000 0.000 0.246 309 G C -2.063 172.837 174.900 0.000 0.000 1.216 309 G CA -0.772 44.328 45.100 0.000 0.000 0.854 309 G HN 0.464 nan 8.290 nan 0.000 0.572 310 P HA 0.203 nan 4.420 nan 0.000 0.269 310 P C -2.266 175.034 177.300 0.000 0.000 1.215 310 P CA -0.815 62.285 63.100 0.000 0.000 0.780 310 P CB 0.102 31.802 31.700 0.000 0.000 0.898 311 P HA 0.119 nan 4.420 nan 0.000 0.271 311 P C 0.621 177.922 177.300 0.000 0.000 1.226 311 P CA 0.104 63.204 63.100 0.000 0.000 0.765 311 P CB 0.345 32.045 31.700 0.000 0.000 0.835 312 G N 5.111 113.911 108.800 0.000 0.000 2.825 312 G HA2 0.159 4.119 3.960 0.000 0.000 0.241 312 G HA3 0.159 4.119 3.960 0.000 0.000 0.241 312 G C -1.721 173.179 174.900 0.000 0.000 1.239 312 G CA -0.689 44.411 45.100 0.000 0.000 0.859 312 G HN 0.512 nan 8.290 nan 0.000 0.598 313 P HA 0.292 nan 4.420 nan 0.000 0.274 313 P C -2.231 175.069 177.300 0.000 0.000 1.256 313 P CA -0.922 62.178 63.100 0.000 0.000 0.795 313 P CB -0.297 31.403 31.700 0.000 0.000 1.038 314 P HA 0.191 nan 4.420 nan 0.000 0.272 314 P C 0.456 177.756 177.300 0.000 0.000 1.248 314 P CA -0.042 63.058 63.100 0.000 0.000 0.799 314 P CB -0.172 31.528 31.700 0.000 0.000 0.997 315 G N 0.044 108.844 108.800 0.000 0.000 2.537 315 G HA2 0.523 4.483 3.960 0.000 0.000 0.297 315 G HA3 0.523 4.483 3.960 0.000 0.000 0.297 315 G C -2.339 172.561 174.900 0.000 0.000 1.310 315 G CA -0.875 44.225 45.100 0.000 0.000 1.027 315 G HN 0.474 nan 8.290 nan 0.000 0.505 316 P HA 0.343 nan 4.420 nan 0.000 0.280 316 P C -2.399 174.901 177.300 0.000 0.000 1.244 316 P CA -0.863 62.237 63.100 0.000 0.000 0.784 316 P CB 0.679 32.379 31.700 0.000 0.000 0.913 317 P HA 0.093 nan 4.420 nan 0.000 0.271 317 P C 0.650 177.950 177.300 0.000 0.000 1.228 317 P CA 0.127 63.227 63.100 0.000 0.000 0.797 317 P CB 0.038 31.738 31.700 0.000 0.000 0.914 318 G N 0.505 109.305 108.800 0.000 0.000 2.599 318 G HA2 0.458 4.418 3.960 0.000 0.000 0.264 318 G HA3 0.458 4.418 3.960 0.000 0.000 0.264 318 G C -2.324 172.576 174.900 0.000 0.000 1.200 318 G CA -0.824 44.277 45.100 0.000 0.000 0.896 318 G HN 0.364 nan 8.290 nan 0.000 0.536 319 P HA 0.271 nan 4.420 nan 0.000 0.275 319 P C -2.002 175.298 177.300 0.000 0.000 1.228 319 P CA -0.855 62.245 63.100 0.000 0.000 0.786 319 P CB 0.274 31.975 31.700 0.000 0.000 0.927 320 P HA 0.088 nan 4.420 nan 0.000 0.265 320 P C 0.422 177.722 177.300 0.000 0.000 1.193 320 P CA 0.017 63.117 63.100 0.000 0.000 0.765 320 P CB 0.520 32.220 31.700 0.000 0.000 0.823 321 G N 4.005 112.805 108.800 0.000 0.000 2.744 321 G HA2 0.242 4.202 3.960 0.000 0.000 0.257 321 G HA3 0.242 4.202 3.960 0.000 0.000 0.257 321 G C -2.124 172.777 174.900 0.001 0.000 1.244 321 G CA -0.730 44.370 45.100 0.001 0.000 0.916 321 G HN 0.401 nan 8.290 nan 0.000 0.564 322 P HA 0.261 nan 4.420 nan 0.000 0.272 322 P C -1.915 175.386 177.300 0.001 0.000 1.230 322 P CA -0.720 62.380 63.100 0.001 0.000 0.788 322 P CB -0.122 31.578 31.700 0.001 0.000 0.949 323 P HA 0.168 nan 4.420 nan 0.000 0.272 323 P C 0.339 177.639 177.300 0.001 0.000 1.248 323 P CA -0.145 62.956 63.100 0.001 0.000 0.799 323 P CB 0.111 31.811 31.700 0.001 0.000 0.997 324 G N 0.103 108.904 108.800 0.001 0.000 2.588 324 G HA2 0.451 4.411 3.960 0.000 0.000 0.281 324 G HA3 0.451 4.411 3.960 0.000 0.000 0.281 324 G C -2.182 172.719 174.900 0.001 0.000 1.236 324 G CA -0.781 44.319 45.100 0.001 0.000 0.969 324 G HN 0.459 nan 8.290 nan 0.000 0.504 325 P HA 0.322 nan 4.420 nan 0.000 0.274 325 P C -2.592 174.709 177.300 0.002 0.000 1.237 325 P CA -0.983 62.117 63.100 0.002 0.000 0.793 325 P CB 0.166 31.867 31.700 0.001 0.000 0.977 326 P HA 0.161 nan 4.420 nan 0.000 0.264 326 P C 0.622 177.924 177.300 0.002 0.000 1.193 326 P CA 0.223 63.325 63.100 0.002 0.000 0.763 326 P CB 0.032 31.734 31.700 0.003 0.000 0.810 327 G N 4.333 113.135 108.800 0.002 0.000 2.690 327 G HA2 0.257 4.217 3.960 0.000 0.000 0.239 327 G HA3 0.257 4.217 3.960 0.000 0.000 0.239 327 G C -2.003 172.898 174.900 0.003 0.000 1.233 327 G CA -0.769 44.333 45.100 0.002 0.000 0.847 327 G HN 0.436 nan 8.290 nan 0.000 0.588 328 P HA 0.212 nan 4.420 nan 0.000 0.272 328 P C -2.022 175.280 177.300 0.004 0.000 1.223 328 P CA -0.817 62.285 63.100 0.003 0.000 0.784 328 P CB 0.185 31.886 31.700 0.002 0.000 0.923 329 P HA 0.125 nan 4.420 nan 0.000 0.270 329 P C 0.432 177.736 177.300 0.006 0.000 1.223 329 P CA 0.019 63.123 63.100 0.007 0.000 0.785 329 P CB 0.346 32.051 31.700 0.008 0.000 0.923 330 G N 1.686 110.491 108.800 0.008 0.000 2.616 330 G HA2 0.401 4.361 3.960 0.000 0.000 0.268 330 G HA3 0.401 4.361 3.960 0.000 0.000 0.268 330 G C -1.947 172.957 174.900 0.006 0.000 1.213 330 G CA -0.868 44.236 45.100 0.006 0.000 0.926 330 G HN 0.535 nan 8.290 nan 0.000 0.523 331 P HA 0.273 nan 4.420 nan 0.000 0.272 331 P C -2.422 174.878 177.300 -0.001 0.000 1.230 331 P CA -0.786 62.312 63.100 -0.003 0.000 0.788 331 P CB -0.216 31.477 31.700 -0.011 0.000 0.949 332 P HA 0.115 nan 4.420 nan 0.000 0.269 332 P C 1.336 178.618 177.300 -0.029 0.000 1.215 332 P CA -0.049 63.049 63.100 -0.003 0.000 0.780 332 P CB 0.135 31.827 31.700 -0.014 0.000 0.898 333 G N 1.501 110.306 108.800 0.008 0.000 2.433 333 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 333 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 333 G C 0.331 174.960 174.900 -0.452 0.000 1.186 333 G CA 0.776 45.847 45.100 -0.048 0.000 0.779 333 G HN 0.934 nan 8.290 nan 0.000 0.543 334 S N -1.690 113.672 115.700 -0.564 0.000 3.330 334 S HA 0.086 4.556 4.470 0.000 0.000 0.664 334 S C 1.476 175.612 174.600 -0.774 0.000 2.590 334 S CA 1.041 58.892 58.200 -0.581 0.000 2.745 334 S CB -1.201 61.851 63.200 -0.247 0.000 0.320 334 S HN 2.451 nan 8.310 nan 0.000 1.682 335 G N -1.407 107.152 108.800 -0.402 0.000 2.166 335 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 335 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 335 G C -0.007 174.786 174.900 -0.179 0.000 0.986 335 G CA 0.739 45.687 45.100 -0.254 0.000 0.683 335 G HN 1.441 nan 8.290 nan 0.000 0.527 336 Y N 0.345 120.647 120.300 0.003 0.000 2.480 336 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 336 Y C 1.449 177.359 175.900 0.017 0.000 1.220 336 Y CA -0.472 57.637 58.100 0.014 0.000 1.430 336 Y CB 0.368 38.841 38.460 0.021 0.000 1.311 336 Y HN 0.453 nan 8.280 nan 0.000 0.575 337 I N 1.577 122.272 120.570 0.209 0.000 2.797 337 I HA 0.662 4.832 4.170 0.000 0.000 0.307 337 I C -2.261 173.965 176.117 0.180 0.000 1.033 337 I CA -2.490 58.893 61.300 0.138 0.000 1.071 337 I CB 1.526 39.560 38.000 0.055 0.000 1.255 337 I HN 0.390 nan 8.210 nan 0.000 0.445 338 P HA 0.113 nan 4.420 nan 0.000 0.269 338 P C -0.617 176.850 177.300 0.280 0.000 1.215 338 P CA -0.137 63.072 63.100 0.182 0.000 0.780 338 P CB 0.831 32.617 31.700 0.142 0.000 0.898 339 E N 1.043 121.315 120.200 0.120 0.000 2.415 339 E HA 0.306 4.656 4.350 0.000 0.000 0.262 339 E C -0.134 176.374 176.600 -0.155 0.000 1.038 339 E CA -0.156 56.237 56.400 -0.012 0.000 0.921 339 E CB 0.317 29.973 29.700 -0.074 0.000 0.950 339 E HN 0.550 nan 8.360 nan 0.000 0.438 340 A N 4.878 127.292 122.820 -0.676 0.000 2.280 340 A HA 0.501 4.821 4.320 0.000 0.000 0.268 340 A C -2.145 175.022 177.584 -0.696 0.000 1.111 340 A CA -1.173 50.139 52.037 -1.209 0.000 0.814 340 A CB -0.369 17.327 19.000 -2.173 0.000 1.093 340 A HN 0.674 nan 8.150 nan 0.000 0.498 341 P HA 0.255 nan 4.420 nan 0.000 0.270 341 P C -0.736 176.348 177.300 -0.359 0.000 1.223 341 P CA 0.102 62.915 63.100 -0.478 0.000 0.785 341 P CB 0.376 31.788 31.700 -0.480 0.000 0.923 342 R N 2.001 122.395 120.500 -0.176 0.000 2.396 342 R HA 0.234 4.574 4.340 0.000 0.000 0.292 342 R C -0.794 175.486 176.300 -0.034 0.000 1.240 342 R CA -0.148 55.890 56.100 -0.103 0.000 1.270 342 R CB 0.139 30.382 30.300 -0.096 0.000 1.108 342 R HN 0.505 nan 8.270 nan 0.000 0.573 343 D N 0.419 120.832 120.400 0.022 0.000 2.865 343 D HA 0.129 4.769 4.640 0.000 0.000 0.347 343 D C 0.856 177.186 176.300 0.049 0.000 1.498 343 D CA -0.291 53.734 54.000 0.042 0.000 0.787 343 D CB 0.877 41.718 40.800 0.069 0.000 1.190 343 D HN 0.432 nan 8.370 nan 0.000 0.445 344 G N 0.209 109.029 108.800 0.034 0.000 2.180 344 G HA2 -0.313 3.647 3.960 0.000 0.000 0.263 344 G HA3 -0.313 3.647 3.960 0.000 0.000 0.263 344 G C 0.004 174.916 174.900 0.021 0.000 0.989 344 G CA 0.320 45.432 45.100 0.021 0.000 0.692 344 G HN 0.432 nan 8.290 nan 0.000 0.526 345 Q N -0.533 119.300 119.800 0.056 0.000 2.345 345 Q HA 0.726 5.066 4.340 0.000 0.000 0.268 345 Q C 0.092 176.090 176.000 -0.003 0.000 1.054 345 Q CA 0.010 55.804 55.803 -0.015 0.000 0.835 345 Q CB 2.172 30.873 28.738 -0.061 0.000 1.339 345 Q HN 0.681 nan 8.270 nan 0.000 0.447 346 A N 1.934 124.680 122.820 -0.125 0.000 2.303 346 A HA 0.718 5.038 4.320 0.000 0.000 0.317 346 A C -1.369 176.088 177.584 -0.211 0.000 1.149 346 A CA -0.220 51.789 52.037 -0.047 0.000 0.822 346 A CB 0.514 19.505 19.000 -0.016 0.000 1.131 346 A HN 0.593 nan 8.150 nan 0.000 0.493 347 Y N -0.180 120.141 120.300 0.036 0.000 2.512 347 Y HA 0.519 5.069 4.550 0.000 0.000 0.348 347 Y C 0.300 176.407 175.900 0.345 0.000 0.990 347 Y CA -0.745 57.457 58.100 0.170 0.000 1.033 347 Y CB 2.298 40.822 38.460 0.106 0.000 1.259 347 Y HN 0.724 nan 8.280 nan 0.000 0.461 348 V N -0.195 120.066 119.914 0.578 0.000 3.019 348 V HA 0.771 4.891 4.120 0.000 0.000 0.317 348 V C -0.818 175.515 176.094 0.399 0.000 1.094 348 V CA -1.272 61.303 62.300 0.459 0.000 1.000 348 V CB 1.945 33.919 31.823 0.252 0.000 1.060 348 V HN 0.685 nan 8.190 nan 0.000 0.443 349 R N 2.166 122.710 120.500 0.073 0.000 2.207 349 R HA 0.618 4.958 4.340 0.000 0.000 0.334 349 R C -0.609 175.607 176.300 -0.140 0.000 1.013 349 R CA -0.171 55.760 56.100 -0.281 0.000 0.858 349 R CB 0.441 30.453 30.300 -0.480 0.000 1.094 349 R HN 1.001 nan 8.270 nan 0.000 0.457 350 K N 2.706 123.043 120.400 -0.105 0.000 2.498 350 K HA 0.245 4.565 4.320 0.000 0.000 0.254 350 K C -1.073 175.497 176.600 -0.050 0.000 0.933 350 K CA -0.556 55.704 56.287 -0.045 0.000 0.806 350 K CB 1.202 33.738 32.500 0.060 0.000 1.301 350 K HN 0.616 nan 8.250 nan 0.000 0.432 351 D N 2.883 123.256 120.400 -0.045 0.000 2.704 351 D HA -0.191 4.449 4.640 0.000 0.000 0.232 351 D C 0.481 176.745 176.300 -0.060 0.000 1.183 351 D CA 1.857 55.835 54.000 -0.037 0.000 0.647 351 D CB -1.266 39.533 40.800 -0.001 0.000 1.013 351 D HN 1.068 nan 8.370 nan 0.000 0.415 352 G N 0.431 109.167 108.800 -0.106 0.000 2.283 352 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 352 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 352 G C 0.132 174.945 174.900 -0.144 0.000 1.029 352 G CA 1.231 46.254 45.100 -0.129 0.000 0.840 352 G HN 0.795 nan 8.290 nan 0.000 0.505 353 E N -2.400 117.690 120.200 -0.183 0.000 2.437 353 E HA 0.524 4.874 4.350 0.000 0.000 0.280 353 E C -1.166 175.331 176.600 -0.171 0.000 1.044 353 E CA -1.592 54.724 56.400 -0.140 0.000 0.826 353 E CB 0.769 30.471 29.700 0.002 0.000 1.358 353 E HN 0.186 nan 8.360 nan 0.000 0.459 354 W N 1.360 122.704 121.300 0.074 0.000 2.316 354 W HA 0.500 5.160 4.660 -0.000 0.000 0.308 354 W C -0.721 175.964 176.519 0.276 0.000 1.106 354 W CA -0.570 56.858 57.345 0.139 0.000 1.262 354 W CB 1.603 31.055 29.460 -0.012 0.000 1.233 354 W HN 0.185 nan 8.180 nan 0.000 0.447 355 V N 5.145 125.390 119.914 0.550 0.000 2.581 355 V HA 0.308 4.428 4.120 0.000 0.000 0.303 355 V C 0.361 176.658 176.094 0.338 0.000 1.041 355 V CA -1.330 61.218 62.300 0.413 0.000 0.907 355 V CB 1.604 33.619 31.823 0.319 0.000 0.994 355 V HN 0.325 nan 8.190 nan 0.000 0.442 356 L N 3.823 125.068 121.223 0.037 0.000 2.601 356 L HA -0.041 4.299 4.340 0.000 0.000 0.277 356 L C 1.465 178.264 176.870 -0.118 0.000 1.219 356 L CA 0.033 54.682 54.840 -0.319 0.000 0.915 356 L CB 0.324 42.199 42.059 -0.308 0.000 1.160 356 L HN 0.692 nan 8.230 nan 0.000 0.494 357 L N 3.198 124.374 121.223 -0.079 0.000 2.131 357 L HA -0.180 4.160 4.340 0.000 0.000 0.210 357 L C 2.509 179.413 176.870 0.056 0.000 1.092 357 L CA 2.089 57.000 54.840 0.117 0.000 0.759 357 L CB -0.457 41.650 42.059 0.081 0.000 0.903 357 L HN 0.846 nan 8.230 nan 0.000 0.435 358 S N -2.244 113.406 115.700 -0.083 0.000 2.400 358 S HA -0.217 4.253 4.470 0.000 0.000 0.232 358 S C 1.832 176.336 174.600 -0.159 0.000 1.025 358 S CA 1.497 59.642 58.200 -0.092 0.000 0.993 358 S CB -1.490 61.642 63.200 -0.114 0.000 0.808 358 S HN 0.572 nan 8.310 nan 0.000 0.478 359 T N 1.637 115.993 114.554 -0.329 0.000 2.760 359 T HA -0.075 4.275 4.350 0.000 0.000 0.269 359 T C 0.748 175.080 174.700 -0.614 0.000 1.047 359 T CA 1.632 63.373 62.100 -0.597 0.000 1.139 359 T CB -0.520 67.717 68.868 -1.052 0.000 0.855 359 T HN 0.629 nan 8.240 nan 0.000 0.471 360 F N -0.057 119.888 119.950 -0.008 0.000 2.678 360 F HA 0.455 4.982 4.527 0.000 0.000 0.305 360 F C 0.784 176.581 175.800 -0.004 0.000 1.090 360 F CA -0.523 57.476 58.000 -0.002 0.000 1.272 360 F CB -0.166 38.837 39.000 0.005 0.000 1.060 360 F HN 0.041 nan 8.300 nan 0.000 0.576 361 L N 0.000 121.287 121.223 0.107 0.000 0.000 361 L HA 0.000 4.340 4.340 0.000 0.000 0.000 361 L CA 0.000 54.881 54.840 0.069 0.000 0.000 361 L CB 0.000 42.086 42.059 0.044 0.000 0.000 361 L HN 0.000 nan 8.230 nan 0.000 0.000