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 1f2s_1_I DATA FIRST_RESID 301 DATA SEQUENCE RIcPRIWMEc KRDSDcMAEc IcVMGHcG 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 301 R HA 0.000 nan 4.340 nan 0.000 0.208 301 R C 0.000 176.300 176.300 -0.000 0.000 0.893 301 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 301 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 302 I N 1.446 122.015 120.570 -0.001 0.000 2.291 302 I HA 0.280 4.428 4.170 -0.037 0.000 0.292 302 I C -0.266 175.851 176.117 -0.000 0.000 1.064 302 I CA -0.664 60.636 61.300 0.000 0.000 1.269 302 I CB 1.184 39.184 38.000 0.000 0.000 1.418 302 I HN 0.513 nan 8.210 nan 0.000 0.485 303 c N 8.988 127.589 118.600 0.001 0.000 2.407 303 c HA 0.526 5.074 4.570 -0.037 0.000 0.328 303 c C -2.318 171.774 174.090 0.004 0.000 1.137 303 c CA -1.739 54.590 56.329 -0.000 0.000 1.390 303 c CB 0.573 43.082 42.510 -0.002 0.000 1.989 303 c HN 0.525 nan 8.230 nan 0.000 0.432 304 P HA 0.190 nan 4.420 nan 0.000 0.266 304 P C -0.104 177.206 177.300 0.016 0.000 1.195 304 P CA 0.252 63.359 63.100 0.011 0.000 0.768 304 P CB 0.383 32.089 31.700 0.010 0.000 0.838 305 R N 2.205 122.720 120.500 0.024 0.000 3.732 305 R HA 0.263 4.581 4.340 -0.037 0.000 0.258 305 R C 0.518 176.852 176.300 0.057 0.000 1.661 305 R CA -0.253 55.868 56.100 0.035 0.000 1.424 305 R CB -0.566 29.753 30.300 0.032 0.000 1.308 305 R HN 0.522 nan 8.270 nan 0.000 0.634 306 I N -0.147 120.457 120.570 0.057 0.000 2.440 306 I HA 0.157 4.305 4.170 -0.037 0.000 0.294 306 I C -0.378 175.813 176.117 0.125 0.000 0.995 306 I CA -0.888 60.467 61.300 0.091 0.000 1.306 306 I CB 0.961 39.001 38.000 0.066 0.000 1.407 306 I HN 0.232 nan 8.210 nan 0.000 0.501 307 W N 9.544 130.848 121.300 0.006 0.000 2.356 307 W HA 0.443 5.103 4.660 -0.000 0.000 0.311 307 W C -0.799 175.738 176.519 0.031 0.000 1.328 307 W CA -0.393 56.959 57.345 0.010 0.000 1.251 307 W CB 0.689 30.146 29.460 -0.005 0.000 1.280 307 W HN 0.415 nan 8.180 nan 0.000 0.524 308 M N 5.427 124.706 119.600 -0.535 0.000 2.322 308 M HA 0.228 4.686 4.480 -0.037 0.000 0.285 308 M C -0.925 174.984 176.300 -0.651 0.000 1.119 308 M CA -0.451 54.571 55.300 -0.464 0.000 0.953 308 M CB 1.735 34.229 32.600 -0.176 0.000 1.701 308 M HN 0.413 nan 8.290 nan 0.000 0.479 309 E N 2.160 122.012 120.200 -0.581 0.000 2.349 309 E HA 0.576 4.904 4.350 -0.037 0.000 0.262 309 E C -1.057 175.396 176.600 -0.245 0.000 1.088 309 E CA -0.327 55.827 56.400 -0.411 0.000 0.899 309 E CB 1.401 30.948 29.700 -0.255 0.000 1.044 309 E HN 0.793 nan 8.360 nan 0.000 0.420 310 c N 0.042 118.507 118.600 -0.225 0.000 3.239 310 c HA 0.485 5.033 4.570 -0.037 0.000 0.329 310 c C 0.161 174.169 174.090 -0.137 0.000 1.252 310 c CA -0.858 55.379 56.329 -0.152 0.000 1.323 310 c CB 1.349 43.777 42.510 -0.136 0.000 1.663 310 c HN 0.689 nan 8.230 nan 0.000 0.487 311 K N 0.210 120.554 120.400 -0.094 0.000 2.399 311 K HA 0.295 4.593 4.320 -0.037 0.000 0.196 311 K C 0.731 177.293 176.600 -0.063 0.000 1.103 311 K CA 0.600 56.841 56.287 -0.077 0.000 0.986 311 K CB 0.292 32.758 32.500 -0.056 0.000 0.952 311 K HN 0.844 nan 8.250 nan 0.000 0.541 312 R N -0.946 119.518 120.500 -0.059 0.000 2.739 312 R HA 0.329 4.647 4.340 -0.037 0.000 0.271 312 R C -0.651 175.620 176.300 -0.047 0.000 1.010 312 R CA -0.637 55.435 56.100 -0.047 0.000 0.897 312 R CB 0.677 30.956 30.300 -0.036 0.000 1.236 312 R HN -0.293 nan 8.270 nan 0.000 0.466 313 D N 1.055 121.432 120.400 -0.039 0.000 2.172 313 D HA -0.188 4.430 4.640 -0.037 0.000 0.196 313 D C 1.622 177.902 176.300 -0.033 0.000 0.999 313 D CA 2.562 56.541 54.000 -0.035 0.000 0.856 313 D CB -0.075 40.709 40.800 -0.027 0.000 0.934 313 D HN 0.668 nan 8.370 nan 0.000 0.453 314 S N 0.129 115.811 115.700 -0.029 0.000 2.507 314 S HA -0.121 4.327 4.470 -0.037 0.000 0.235 314 S C 1.241 175.824 174.600 -0.029 0.000 0.988 314 S CA 0.703 58.888 58.200 -0.025 0.000 0.944 314 S CB 0.018 63.205 63.200 -0.021 0.000 0.762 314 S HN 0.076 nan 8.310 nan 0.000 0.526 315 D N 0.958 121.335 120.400 -0.037 0.000 2.317 315 D HA 0.134 4.751 4.640 -0.037 0.000 0.211 315 D C 0.624 176.897 176.300 -0.045 0.000 0.966 315 D CA 0.163 54.138 54.000 -0.042 0.000 0.876 315 D CB -0.328 40.439 40.800 -0.055 0.000 0.927 315 D HN 0.417 nan 8.370 nan 0.000 0.519 316 c N 0.709 119.282 118.600 -0.045 0.000 2.500 316 c HA 0.392 4.940 4.570 -0.037 0.000 0.367 316 c C 0.973 175.045 174.090 -0.029 0.000 1.283 316 c CA -0.789 55.514 56.329 -0.044 0.000 2.456 316 c CB 0.593 43.075 42.510 -0.047 0.000 2.457 316 c HN 0.171 nan 8.230 nan 0.000 0.632 317 M N 1.279 120.864 119.600 -0.025 0.000 2.291 317 M HA 0.435 4.893 4.480 -0.037 0.000 0.324 317 M C 1.075 177.368 176.300 -0.012 0.000 1.148 317 M CA 0.439 55.730 55.300 -0.015 0.000 1.104 317 M CB 0.841 33.436 32.600 -0.009 0.000 1.483 317 M HN 1.043 nan 8.290 nan 0.000 0.467 318 A N 1.819 124.634 122.820 -0.008 0.000 5.328 318 A HA -0.294 4.004 4.320 -0.037 0.000 0.346 318 A C 0.770 178.349 177.584 -0.008 0.000 1.675 318 A CA 2.133 54.166 52.037 -0.006 0.000 0.717 318 A CB -1.123 17.875 19.000 -0.003 0.000 1.467 318 A HN 0.891 nan 8.150 nan 0.000 0.409 319 E N -0.863 119.333 120.200 -0.007 0.000 2.437 319 E HA 0.303 4.631 4.350 -0.037 0.000 0.195 319 E C -0.321 176.273 176.600 -0.010 0.000 1.029 319 E CA -0.259 56.137 56.400 -0.008 0.000 0.948 319 E CB -0.044 29.653 29.700 -0.005 0.000 1.082 319 E HN 0.543 nan 8.360 nan 0.000 0.456 320 c N 1.656 120.248 118.600 -0.013 0.000 2.604 320 c HA 0.363 4.911 4.570 -0.037 0.000 0.396 320 c C 0.702 174.779 174.090 -0.021 0.000 1.282 320 c CA -0.716 55.603 56.329 -0.017 0.000 2.292 320 c CB -0.522 41.975 42.510 -0.022 0.000 2.633 320 c HN 0.402 nan 8.230 nan 0.000 0.620 321 I N 0.243 120.800 120.570 -0.022 0.000 2.846 321 I HA 0.471 4.619 4.170 -0.037 0.000 0.307 321 I C -0.347 175.749 176.117 -0.035 0.000 1.053 321 I CA -0.558 60.726 61.300 -0.026 0.000 1.050 321 I CB 1.208 39.196 38.000 -0.019 0.000 1.239 321 I HN 0.543 nan 8.210 nan 0.000 0.439 322 c N 5.433 124.007 118.600 -0.043 0.000 2.311 322 c HA 0.445 4.993 4.570 -0.037 0.000 0.357 322 c C 0.390 174.451 174.090 -0.049 0.000 1.086 322 c CA -0.266 56.027 56.329 -0.059 0.000 1.486 322 c CB -1.558 40.909 42.510 -0.071 0.000 1.974 322 c HN 0.501 nan 8.230 nan 0.000 0.508 323 V N 9.007 128.901 119.914 -0.032 0.000 2.372 323 V HA 0.207 4.304 4.120 -0.037 0.000 0.261 323 V C 0.768 176.852 176.094 -0.016 0.000 1.055 323 V CA -0.132 62.160 62.300 -0.014 0.000 0.930 323 V CB 0.619 32.447 31.823 0.008 0.000 1.031 323 V HN 0.902 nan 8.190 nan 0.000 0.479 324 M N 4.255 123.833 119.600 -0.036 0.000 2.212 324 M HA -0.226 4.232 4.480 -0.037 0.000 0.193 324 M C 1.277 177.487 176.300 -0.150 0.000 0.493 324 M CA 1.200 56.468 55.300 -0.052 0.000 0.427 324 M CB -1.804 30.795 32.600 -0.002 0.000 1.120 324 M HN 1.359 nan 8.290 nan 0.000 0.929 325 G N -0.406 108.266 108.800 -0.214 0.000 2.176 325 G HA2 -0.236 3.702 3.960 -0.037 0.000 0.253 325 G HA3 -0.236 3.702 3.960 -0.037 0.000 0.253 325 G C -0.078 174.431 174.900 -0.652 0.000 0.979 325 G CA 0.549 45.406 45.100 -0.406 0.000 0.641 325 G HN 0.796 nan 8.290 nan 0.000 0.530 326 H N -0.723 118.259 119.070 -0.147 0.000 2.679 326 H HA 0.455 4.989 4.556 -0.037 0.000 0.360 326 H C 0.077 175.290 175.328 -0.190 0.000 1.105 326 H CA -0.432 55.471 56.048 -0.243 0.000 1.196 326 H CB 1.189 30.820 29.762 -0.218 0.000 1.636 326 H HN 0.234 nan 8.280 nan 0.000 0.531 327 c N 2.453 120.985 118.600 -0.113 0.000 2.653 327 c HA 0.570 5.118 4.570 -0.037 0.000 0.421 327 c C 1.311 175.371 174.090 -0.049 0.000 1.334 327 c CA 0.377 56.656 56.329 -0.084 0.000 1.885 327 c CB -0.406 42.043 42.510 -0.101 0.000 2.645 327 c HN 0.959 nan 8.230 nan 0.000 0.601 328 G N 0.000 108.784 108.800 -0.027 0.000 5.446 328 G HA2 0.000 3.938 3.960 -0.037 0.000 0.244 328 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 328 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 328 G HN 0.000 nan 8.290 nan 0.000 0.925