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 2w2q_1_E DATA FIRST_RESID 286 DATA SEQUENCE LYFQGAMGTN EcLDNNGGcS HVcNDLKIGY EcLcPDGFQL VAQRRcE 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 286 L HA 0.000 nan 4.340 nan 0.000 0.249 286 L C 0.000 176.962 176.870 0.154 0.000 1.165 286 L CA 0.000 54.903 54.840 0.105 0.000 0.813 286 L CB 0.000 42.111 42.059 0.087 0.000 0.961 287 Y N 1.241 121.591 120.300 0.085 0.000 2.526 287 Y HA 0.157 4.710 4.550 0.004 0.000 0.330 287 Y C 0.056 176.070 175.900 0.190 0.000 1.156 287 Y CA 0.407 58.573 58.100 0.110 0.000 1.419 287 Y CB 0.729 39.233 38.460 0.074 0.000 1.250 287 Y HN 0.485 nan 8.280 nan 0.000 0.540 288 F N 3.327 122.916 119.950 -0.603 0.000 2.403 288 F HA 0.151 4.682 4.527 0.006 0.000 0.263 288 F C 1.417 176.926 175.800 -0.484 0.000 1.020 288 F CA 1.175 58.939 58.000 -0.394 0.000 1.091 288 F CB 0.023 38.881 39.000 -0.235 0.000 1.141 288 F HN 0.615 nan 8.300 nan 0.000 0.633 289 Q N -1.350 117.919 119.800 -0.885 0.000 2.527 289 Q HA 0.345 4.691 4.340 0.011 0.000 0.252 289 Q C 0.990 176.819 176.000 -0.285 0.000 0.827 289 Q CA 0.568 55.956 55.803 -0.692 0.000 0.979 289 Q CB 2.249 30.474 28.738 -0.855 0.000 1.248 289 Q HN 0.691 nan 8.270 nan 0.000 0.578 290 G N 0.080 108.741 108.800 -0.230 0.000 2.893 290 G HA2 0.114 4.080 3.960 0.011 0.000 0.160 290 G HA3 0.114 4.080 3.960 0.011 0.000 0.160 290 G C 0.224 175.135 174.900 0.019 0.000 2.432 290 G CA 0.270 45.401 45.100 0.052 0.000 1.388 290 G HN 0.644 nan 8.290 nan 0.000 0.415 291 A N -1.962 120.852 122.820 -0.010 0.000 3.545 291 A HA 0.640 4.966 4.320 0.011 0.000 0.088 291 A C 0.078 177.662 177.584 -0.000 0.000 1.304 291 A CA 1.193 53.228 52.037 -0.003 0.000 1.228 291 A CB -0.569 18.442 19.000 0.017 0.000 0.906 291 A HN 2.314 nan 8.150 nan 0.000 0.426 292 M N -1.947 117.659 119.600 0.010 0.000 2.451 292 M HA 0.371 4.858 4.480 0.011 0.000 0.124 292 M C 0.434 176.740 176.300 0.009 0.000 0.624 292 M CA 1.331 56.636 55.300 0.009 0.000 0.969 292 M CB -0.360 32.243 32.600 0.005 0.000 1.552 292 M HN 2.863 nan 8.290 nan 0.000 0.629 293 G N 1.910 110.715 108.800 0.008 0.000 2.225 293 G HA2 -0.204 3.762 3.960 0.011 0.000 0.254 293 G HA3 -0.204 3.762 3.960 0.011 0.000 0.254 293 G C -0.032 174.870 174.900 0.004 0.000 0.988 293 G CA 0.464 45.567 45.100 0.005 0.000 0.625 293 G HN 0.816 nan 8.290 nan 0.000 0.527 294 T N 1.531 116.089 114.554 0.008 0.000 2.733 294 T HA 0.485 4.841 4.350 0.011 0.000 0.294 294 T C -0.155 174.541 174.700 -0.007 0.000 0.956 294 T CA -0.279 61.823 62.100 0.004 0.000 0.987 294 T CB 1.230 70.110 68.868 0.019 0.000 0.920 294 T HN 0.301 nan 8.240 nan 0.000 0.470 295 N N 2.825 121.509 118.700 -0.027 0.000 2.589 295 N HA 0.154 4.900 4.740 0.011 0.000 0.232 295 N C 0.644 176.089 175.510 -0.108 0.000 1.015 295 N CA -0.446 52.575 53.050 -0.049 0.000 0.931 295 N CB 1.106 39.570 38.487 -0.039 0.000 1.150 295 N HN 0.433 nan 8.380 nan 0.000 0.512 296 E N 1.117 121.207 120.200 -0.184 0.000 2.347 296 E HA -0.023 4.333 4.350 0.011 0.000 0.196 296 E C 1.283 177.626 176.600 -0.430 0.000 1.008 296 E CA 0.673 56.849 56.400 -0.372 0.000 0.852 296 E CB -0.024 29.256 29.700 -0.700 0.000 0.783 296 E HN 0.622 nan 8.360 nan 0.000 0.505 297 c N 0.202 118.625 118.600 -0.294 0.000 2.448 297 c HA 0.013 4.590 4.570 0.011 0.000 0.280 297 c C 2.172 176.183 174.090 -0.132 0.000 1.398 297 c CA 0.161 56.372 56.329 -0.196 0.000 1.774 297 c CB -0.907 41.544 42.510 -0.098 0.000 1.888 297 c HN 0.430 nan 8.230 nan 0.000 0.519 298 L N 0.463 121.616 121.223 -0.116 0.000 2.362 298 L HA -0.035 4.311 4.340 0.011 0.000 0.219 298 L C 0.680 177.502 176.870 -0.081 0.000 1.134 298 L CA 0.941 55.733 54.840 -0.080 0.000 0.807 298 L CB -0.446 41.575 42.059 -0.063 0.000 0.927 298 L HN 0.284 nan 8.230 nan 0.000 0.447 299 D N 0.681 121.016 120.400 -0.109 0.000 2.479 299 D HA 0.072 4.718 4.640 0.011 0.000 0.218 299 D C 0.143 176.388 176.300 -0.091 0.000 1.131 299 D CA -0.383 53.561 54.000 -0.093 0.000 0.916 299 D CB -0.075 40.666 40.800 -0.098 0.000 1.022 299 D HN 0.015 nan 8.370 nan 0.000 0.515 300 N N 3.874 122.535 118.700 -0.066 0.000 2.714 300 N HA -0.302 4.444 4.740 0.011 0.000 0.253 300 N C -0.435 175.042 175.510 -0.055 0.000 1.024 300 N CA 0.906 53.925 53.050 -0.052 0.000 0.726 300 N CB -1.495 36.967 38.487 -0.040 0.000 0.908 300 N HN 0.557 nan 8.380 nan 0.000 0.542 301 N N -0.314 118.348 118.700 -0.063 0.000 2.701 301 N HA -0.211 4.535 4.740 0.011 0.000 0.250 301 N C 1.097 176.571 175.510 -0.060 0.000 1.046 301 N CA 2.574 55.589 53.050 -0.058 0.000 0.733 301 N CB -1.302 37.164 38.487 -0.035 0.000 0.973 301 N HN 1.301 nan 8.380 nan 0.000 0.541 302 G N -2.236 106.478 108.800 -0.143 0.000 2.184 302 G HA2 -0.138 3.829 3.960 0.011 0.000 0.264 302 G HA3 -0.138 3.829 3.960 0.011 0.000 0.264 302 G C 1.433 176.365 174.900 0.053 0.000 0.975 302 G CA 0.976 45.948 45.100 -0.214 0.000 0.642 302 G HN 1.720 nan 8.290 nan 0.000 0.536 303 G N -2.009 106.806 108.800 0.026 0.000 2.162 303 G HA2 -0.173 3.793 3.960 0.011 0.000 0.260 303 G HA3 -0.173 3.793 3.960 0.011 0.000 0.260 303 G C 0.658 175.599 174.900 0.068 0.000 0.976 303 G CA 0.753 45.883 45.100 0.049 0.000 0.655 303 G HN 1.629 nan 8.290 nan 0.000 0.533 304 c N 1.438 120.089 118.600 0.085 0.000 2.601 304 c HA 0.561 5.137 4.570 0.011 0.000 0.409 304 c C 2.290 176.402 174.090 0.037 0.000 1.293 304 c CA 0.342 56.722 56.329 0.085 0.000 2.101 304 c CB 1.102 43.678 42.510 0.111 0.000 2.639 304 c HN 0.866 nan 8.230 nan 0.000 0.592 305 S N 0.916 116.649 115.700 0.056 0.000 2.461 305 S HA -0.071 4.405 4.470 0.011 0.000 0.228 305 S C 0.809 175.277 174.600 -0.219 0.000 1.005 305 S CA 1.128 59.313 58.200 -0.024 0.000 0.942 305 S CB -0.197 63.053 63.200 0.083 0.000 0.776 305 S HN 0.924 nan 8.310 nan 0.000 0.514 306 H N -0.001 119.032 119.070 -0.061 0.000 4.643 306 H HA 0.552 5.114 4.556 0.010 0.000 0.109 306 H C -0.446 174.850 175.328 -0.053 0.000 1.249 306 H CA 0.065 56.060 56.048 -0.088 0.000 0.820 306 H CB 0.067 29.733 29.762 -0.159 0.000 1.474 306 H HN 0.116 nan 8.280 nan 0.000 0.233 307 V N 1.284 121.265 119.914 0.113 0.000 2.439 307 V HA 0.223 4.349 4.120 0.011 0.000 0.282 307 V C -0.337 175.797 176.094 0.066 0.000 1.039 307 V CA -0.644 61.690 62.300 0.058 0.000 0.913 307 V CB 1.369 33.214 31.823 0.037 0.000 0.983 307 V HN 0.584 nan 8.190 nan 0.000 0.460 308 c N 6.069 124.706 118.600 0.062 0.000 2.303 308 c HA 0.455 5.031 4.570 0.011 0.000 0.326 308 c C 0.261 174.404 174.090 0.089 0.000 1.285 308 c CA -0.653 55.736 56.329 0.101 0.000 1.675 308 c CB -0.449 42.101 42.510 0.067 0.000 2.289 308 c HN 1.007 nan 8.230 nan 0.000 0.512 309 N N 3.687 122.462 118.700 0.124 0.000 2.469 309 N HA 0.178 4.924 4.740 0.011 0.000 0.253 309 N C -1.181 174.406 175.510 0.129 0.000 0.970 309 N CA -0.263 52.842 53.050 0.092 0.000 0.940 309 N CB 0.505 39.029 38.487 0.063 0.000 1.128 309 N HN 0.772 nan 8.380 nan 0.000 0.503 310 D N 4.556 125.007 120.400 0.084 0.000 2.359 310 D HA 0.141 4.787 4.640 0.011 0.000 0.250 310 D C -0.052 176.290 176.300 0.069 0.000 1.264 310 D CA -0.056 53.992 54.000 0.080 0.000 0.911 310 D CB 0.414 41.231 40.800 0.028 0.000 1.056 310 D HN 0.431 nan 8.370 nan 0.000 0.499 311 L N 3.663 124.941 121.223 0.092 0.000 2.456 311 L HA 0.208 4.555 4.340 0.011 0.000 0.257 311 L C 2.083 178.977 176.870 0.041 0.000 1.162 311 L CA -0.888 53.986 54.840 0.056 0.000 0.808 311 L CB 0.646 42.734 42.059 0.048 0.000 1.136 311 L HN 0.310 nan 8.230 nan 0.000 0.466 312 K N 1.107 121.520 120.400 0.022 0.000 2.032 312 K HA -0.107 4.219 4.320 0.011 0.000 0.218 312 K C 0.387 176.993 176.600 0.011 0.000 1.054 312 K CA 1.666 57.961 56.287 0.013 0.000 0.941 312 K CB -0.119 32.384 32.500 0.005 0.000 0.720 312 K HN 0.418 nan 8.250 nan 0.000 0.449 313 I N 0.041 120.614 120.570 0.004 0.000 2.389 313 I HA 0.176 4.352 4.170 0.011 0.000 0.288 313 I C 0.677 176.805 176.117 0.019 0.000 0.999 313 I CA -0.276 61.019 61.300 -0.008 0.000 1.129 313 I CB 1.681 39.650 38.000 -0.053 0.000 1.288 313 I HN 0.447 nan 8.210 nan 0.000 0.444 314 G N 5.554 114.395 108.800 0.067 0.000 2.539 314 G HA2 -0.270 3.697 3.960 0.011 0.000 0.256 314 G HA3 -0.270 3.697 3.960 0.011 0.000 0.256 314 G C -1.007 174.048 174.900 0.257 0.000 1.233 314 G CA 0.595 45.793 45.100 0.164 0.000 0.936 314 G HN 1.052 nan 8.290 nan 0.000 0.571 315 Y N -1.069 119.234 120.300 0.004 0.000 2.788 315 Y HA 0.764 5.320 4.550 0.010 0.000 0.335 315 Y C -0.759 175.140 175.900 -0.001 0.000 1.287 315 Y CA -0.369 57.731 58.100 0.001 0.000 1.068 315 Y CB 0.589 39.050 38.460 0.002 0.000 1.340 315 Y HN 1.335 nan 8.280 nan 0.000 0.449 316 E N 0.369 120.510 120.200 -0.099 0.000 2.413 316 E HA 0.693 5.049 4.350 0.011 0.000 0.277 316 E C -1.761 174.832 176.600 -0.011 0.000 0.958 316 E CA -1.055 55.230 56.400 -0.192 0.000 0.779 316 E CB 2.144 31.786 29.700 -0.097 0.000 1.278 316 E HN 0.735 nan 8.360 nan 0.000 0.456 317 c N 1.634 120.213 118.600 -0.035 0.000 2.341 317 c HA 0.646 5.222 4.570 0.011 0.000 0.338 317 c C -0.546 173.555 174.090 0.019 0.000 1.257 317 c CA -0.514 55.839 56.329 0.041 0.000 1.883 317 c CB -0.038 42.500 42.510 0.046 0.000 2.334 317 c HN 0.522 nan 8.230 nan 0.000 0.524 318 L N 1.842 123.084 121.223 0.031 0.000 2.301 318 L HA 0.709 5.055 4.340 0.011 0.000 0.264 318 L C -0.171 176.689 176.870 -0.017 0.000 1.016 318 L CA -0.245 54.600 54.840 0.008 0.000 0.821 318 L CB 1.505 43.571 42.059 0.011 0.000 1.346 318 L HN 0.770 nan 8.230 nan 0.000 0.429 319 c N 1.196 119.765 118.600 -0.051 0.000 2.707 319 c HA 0.749 5.325 4.570 0.011 0.000 0.313 319 c C -1.997 172.015 174.090 -0.130 0.000 1.209 319 c CA -0.949 55.288 56.329 -0.153 0.000 1.635 319 c CB 1.717 44.169 42.510 -0.096 0.000 2.206 319 c HN 0.677 nan 8.230 nan 0.000 0.485 320 P HA 0.204 nan 4.420 nan 0.000 0.274 320 P C -0.867 176.476 177.300 0.072 0.000 1.256 320 P CA -0.084 62.960 63.100 -0.094 0.000 0.795 320 P CB 0.445 32.044 31.700 -0.169 0.000 1.038 321 D N -0.194 120.261 120.400 0.092 0.000 2.488 321 D HA 0.222 4.868 4.640 0.011 0.000 0.238 321 D C 1.430 177.841 176.300 0.186 0.000 1.138 321 D CA 1.705 55.770 54.000 0.109 0.000 0.873 321 D CB 0.007 40.846 40.800 0.064 0.000 1.183 321 D HN 0.743 nan 8.370 nan 0.000 0.458 322 G N 1.262 110.122 108.800 0.099 0.000 2.132 322 G HA2 -0.243 3.723 3.960 0.011 0.000 0.234 322 G HA3 -0.243 3.723 3.960 0.011 0.000 0.234 322 G C -0.158 174.615 174.900 -0.212 0.000 0.989 322 G CA -0.365 44.713 45.100 -0.036 0.000 0.676 322 G HN 0.382 nan 8.290 nan 0.000 0.522 323 F N 0.061 119.971 119.950 -0.067 0.000 2.576 323 F HA 0.645 5.178 4.527 0.011 0.000 0.313 323 F C 0.305 176.065 175.800 -0.068 0.000 1.078 323 F CA -0.771 57.178 58.000 -0.084 0.000 0.921 323 F CB 1.909 40.813 39.000 -0.161 0.000 1.232 323 F HN 0.010 nan 8.300 nan 0.000 0.459 324 Q N 2.184 122.053 119.800 0.115 0.000 2.312 324 Q HA 0.456 4.803 4.340 0.011 0.000 0.263 324 Q C -1.351 174.693 176.000 0.073 0.000 0.995 324 Q CA -1.297 54.544 55.803 0.063 0.000 0.853 324 Q CB 3.067 31.818 28.738 0.022 0.000 1.300 324 Q HN 0.496 nan 8.270 nan 0.000 0.448 325 L N 3.221 124.470 121.223 0.044 0.000 2.361 325 L HA 0.219 4.565 4.340 0.011 0.000 0.278 325 L C -1.064 175.824 176.870 0.030 0.000 1.113 325 L CA 0.069 54.931 54.840 0.036 0.000 0.849 325 L CB 0.866 42.935 42.059 0.016 0.000 1.155 325 L HN 0.337 nan 8.230 nan 0.000 0.452 326 V N 5.755 125.692 119.914 0.038 0.000 2.435 326 V HA 0.619 4.745 4.120 0.011 0.000 0.290 326 V C 0.894 177.002 176.094 0.023 0.000 1.030 326 V CA -0.296 62.022 62.300 0.029 0.000 0.881 326 V CB 1.007 32.852 31.823 0.037 0.000 0.983 326 V HN 1.012 nan 8.190 nan 0.000 0.445 327 A N 3.804 126.631 122.820 0.012 0.000 2.832 327 A HA -0.280 4.046 4.320 0.011 0.000 0.280 327 A C 1.140 178.723 177.584 -0.001 0.000 1.464 327 A CA 1.491 53.531 52.037 0.005 0.000 0.804 327 A CB -2.102 16.904 19.000 0.010 0.000 1.020 327 A HN 1.335 nan 8.150 nan 0.000 0.563 328 Q N -4.034 115.761 119.800 -0.008 0.000 2.305 328 Q HA -0.344 4.003 4.340 0.011 0.000 0.203 328 Q C 1.309 177.300 176.000 -0.015 0.000 0.663 328 Q CA 1.792 57.579 55.803 -0.026 0.000 1.389 328 Q CB -0.759 27.946 28.738 -0.054 0.000 1.566 328 Q HN 0.856 nan 8.270 nan 0.000 0.755 329 R N -0.428 120.081 120.500 0.015 0.000 2.444 329 R HA 0.255 4.601 4.340 0.011 0.000 0.201 329 R C 0.253 176.590 176.300 0.062 0.000 0.861 329 R CA 0.429 56.553 56.100 0.039 0.000 1.034 329 R CB 0.589 30.913 30.300 0.040 0.000 1.347 329 R HN 0.092 nan 8.270 nan 0.000 0.659 330 R N 0.598 121.136 120.500 0.063 0.000 2.387 330 R HA 0.429 4.775 4.340 0.011 0.000 0.314 330 R C -0.660 175.704 176.300 0.107 0.000 0.958 330 R CA -0.456 55.700 56.100 0.094 0.000 0.846 330 R CB 1.814 32.163 30.300 0.081 0.000 1.147 330 R HN -0.020 nan 8.270 nan 0.000 0.447 331 c N 2.353 121.036 118.600 0.138 0.000 2.536 331 c HA 0.343 4.920 4.570 0.011 0.000 0.396 331 c C 0.576 174.840 174.090 0.291 0.000 1.279 331 c CA -0.421 55.981 56.329 0.122 0.000 2.148 331 c CB -0.078 42.288 42.510 -0.240 0.000 2.584 331 c HN 0.768 nan 8.230 nan 0.000 0.579 332 E N 0.000 120.398 120.200 0.330 0.000 0.000 332 E HA 0.000 4.356 4.350 0.011 0.000 0.000 332 E CA 0.000 56.533 56.400 0.222 0.000 0.000 332 E CB 0.000 29.760 29.700 0.101 0.000 0.000 332 E HN 0.000 nan 8.360 nan 0.000 0.000