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 3gcw_1_E DATA FIRST_RESID 292 DATA SEQUENCE MGTNEcLDNN GGcSYVcNDL KIGYEcLcPD GFQLVAQRRc E 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 292 M HA 0.000 nan 4.480 nan 0.000 0.227 292 M C 0.000 176.315 176.300 0.024 0.000 1.140 292 M CA 0.000 55.316 55.300 0.026 0.000 0.988 292 M CB 0.000 32.612 32.600 0.020 0.000 1.302 293 G N 3.409 112.218 108.800 0.015 0.000 3.709 293 G HA2 0.405 4.366 3.960 0.001 0.000 0.272 293 G HA3 0.405 4.366 3.960 0.001 0.000 0.272 293 G C 0.031 174.936 174.900 0.007 0.000 1.259 293 G CA 0.697 45.804 45.100 0.012 0.000 1.512 293 G HN 0.520 nan 8.290 nan 0.000 0.625 294 T N -2.807 111.752 114.554 0.008 0.000 2.906 294 T HA 0.414 4.765 4.350 0.001 0.000 0.295 294 T C -0.664 174.030 174.700 -0.011 0.000 1.075 294 T CA -1.089 61.009 62.100 -0.004 0.000 1.005 294 T CB 2.219 71.083 68.868 -0.007 0.000 1.136 294 T HN -0.066 nan 8.240 nan 0.000 0.498 295 N N 0.865 119.547 118.700 -0.030 0.000 2.602 295 N HA 0.197 4.938 4.740 0.001 0.000 0.238 295 N C 0.500 175.950 175.510 -0.099 0.000 1.084 295 N CA -0.332 52.687 53.050 -0.051 0.000 0.952 295 N CB 0.728 39.187 38.487 -0.046 0.000 1.244 295 N HN 0.638 nan 8.380 nan 0.000 0.512 296 E N 0.850 120.961 120.200 -0.148 0.000 2.409 296 E HA -0.057 4.294 4.350 0.001 0.000 0.198 296 E C 1.345 177.711 176.600 -0.389 0.000 1.024 296 E CA 0.670 56.897 56.400 -0.289 0.000 0.861 296 E CB -0.072 29.366 29.700 -0.436 0.000 0.788 296 E HN 0.602 nan 8.360 nan 0.000 0.521 297 c N 0.254 118.676 118.600 -0.297 0.000 2.432 297 c HA 0.007 4.577 4.570 0.001 0.000 0.282 297 c C 2.188 176.184 174.090 -0.157 0.000 1.388 297 c CA 0.164 56.352 56.329 -0.235 0.000 1.777 297 c CB -0.941 41.481 42.510 -0.146 0.000 1.882 297 c HN 0.437 nan 8.230 nan 0.000 0.520 298 L N 0.490 121.635 121.223 -0.129 0.000 2.275 298 L HA -0.042 4.299 4.340 0.001 0.000 0.215 298 L C 0.671 177.488 176.870 -0.087 0.000 1.119 298 L CA 0.932 55.718 54.840 -0.090 0.000 0.790 298 L CB -0.493 41.524 42.059 -0.070 0.000 0.919 298 L HN 0.293 nan 8.230 nan 0.000 0.443 299 D N 0.941 121.274 120.400 -0.112 0.000 2.428 299 D HA 0.044 4.684 4.640 0.001 0.000 0.221 299 D C 0.463 176.704 176.300 -0.099 0.000 1.123 299 D CA -0.202 53.741 54.000 -0.094 0.000 0.869 299 D CB -0.160 40.585 40.800 -0.093 0.000 1.032 299 D HN 0.087 nan 8.370 nan 0.000 0.506 300 N N 4.353 123.011 118.700 -0.069 0.000 2.714 300 N HA -0.355 4.386 4.740 0.001 0.000 0.252 300 N C -0.385 175.087 175.510 -0.064 0.000 1.014 300 N CA 0.534 53.551 53.050 -0.054 0.000 0.735 300 N CB -0.748 37.718 38.487 -0.035 0.000 0.924 300 N HN 0.602 nan 8.380 nan 0.000 0.540 301 N N -0.771 117.878 118.700 -0.085 0.000 2.708 301 N HA -0.211 4.530 4.740 0.001 0.000 0.249 301 N C 0.849 176.291 175.510 -0.113 0.000 1.097 301 N CA 2.438 55.433 53.050 -0.092 0.000 0.710 301 N CB -1.418 37.033 38.487 -0.061 0.000 1.032 301 N HN 0.926 nan 8.380 nan 0.000 0.551 302 G N -2.006 106.667 108.800 -0.212 0.000 2.196 302 G HA2 -0.115 3.846 3.960 0.001 0.000 0.268 302 G HA3 -0.115 3.846 3.960 0.001 0.000 0.268 302 G C 1.571 176.459 174.900 -0.020 0.000 0.975 302 G CA 1.139 46.023 45.100 -0.360 0.000 0.648 302 G HN 1.773 nan 8.290 nan 0.000 0.538 303 G N -2.327 106.475 108.800 0.004 0.000 2.176 303 G HA2 -0.164 3.797 3.960 0.001 0.000 0.253 303 G HA3 -0.164 3.797 3.960 0.001 0.000 0.253 303 G C 0.675 175.620 174.900 0.075 0.000 0.979 303 G CA 0.572 45.705 45.100 0.054 0.000 0.641 303 G HN 1.614 nan 8.290 nan 0.000 0.530 304 c N 2.132 120.784 118.600 0.087 0.000 2.632 304 c HA 0.521 5.092 4.570 0.001 0.000 0.415 304 c C 2.312 176.437 174.090 0.058 0.000 1.332 304 c CA 0.409 56.791 56.329 0.089 0.000 1.874 304 c CB 0.767 43.336 42.510 0.098 0.000 2.596 304 c HN 0.863 nan 8.230 nan 0.000 0.590 305 S N 1.732 117.475 115.700 0.071 0.000 2.428 305 S HA -0.120 4.351 4.470 0.001 0.000 0.230 305 S C 1.062 175.731 174.600 0.115 0.000 1.014 305 S CA 0.977 59.217 58.200 0.066 0.000 0.957 305 S CB -0.211 63.018 63.200 0.048 0.000 0.784 305 S HN 0.917 nan 8.310 nan 0.000 0.499 306 Y N 0.548 120.834 120.300 -0.022 0.000 3.026 306 Y HA 0.584 5.135 4.550 0.001 0.000 0.160 306 Y C -0.071 175.823 175.900 -0.010 0.000 0.896 306 Y CA -0.526 57.555 58.100 -0.032 0.000 1.769 306 Y CB 0.395 38.822 38.460 -0.054 0.000 1.264 306 Y HN 0.040 nan 8.280 nan 0.000 0.400 307 V N 1.746 121.458 119.914 -0.337 0.000 2.435 307 V HA 0.262 4.383 4.120 0.001 0.000 0.290 307 V C -0.874 175.169 176.094 -0.086 0.000 1.030 307 V CA -0.967 61.109 62.300 -0.374 0.000 0.881 307 V CB 1.081 32.617 31.823 -0.479 0.000 0.983 307 V HN 0.561 nan 8.190 nan 0.000 0.445 308 c N 5.839 124.398 118.600 -0.069 0.000 2.295 308 c HA 0.601 5.171 4.570 0.001 0.000 0.331 308 c C 0.036 174.140 174.090 0.024 0.000 1.280 308 c CA -0.575 55.770 56.329 0.026 0.000 1.746 308 c CB 0.097 42.594 42.510 -0.021 0.000 2.328 308 c HN 0.916 nan 8.230 nan 0.000 0.521 309 N N 3.514 122.269 118.700 0.092 0.000 2.476 309 N HA 0.232 4.973 4.740 0.001 0.000 0.257 309 N C -0.952 174.620 175.510 0.103 0.000 0.970 309 N CA -0.116 52.974 53.050 0.067 0.000 0.938 309 N CB 1.020 39.539 38.487 0.053 0.000 1.144 309 N HN 0.767 nan 8.380 nan 0.000 0.500 310 D N 4.061 124.496 120.400 0.058 0.000 2.455 310 D HA 0.129 4.769 4.640 0.001 0.000 0.234 310 D C 0.007 176.341 176.300 0.057 0.000 1.224 310 D CA -0.069 53.967 54.000 0.060 0.000 0.999 310 D CB -0.142 40.664 40.800 0.011 0.000 1.072 310 D HN 0.473 nan 8.370 nan 0.000 0.514 311 L N 2.779 124.049 121.223 0.079 0.000 2.472 311 L HA 0.195 4.536 4.340 0.001 0.000 0.260 311 L C 2.062 178.959 176.870 0.046 0.000 1.209 311 L CA -0.478 54.393 54.840 0.052 0.000 0.817 311 L CB 0.550 42.636 42.059 0.046 0.000 1.106 311 L HN 0.285 nan 8.230 nan 0.000 0.479 312 K N 0.913 121.331 120.400 0.030 0.000 2.057 312 K HA -0.028 4.293 4.320 0.001 0.000 0.207 312 K C 0.266 176.883 176.600 0.028 0.000 1.049 312 K CA 1.167 57.468 56.287 0.024 0.000 0.931 312 K CB 0.086 32.596 32.500 0.016 0.000 0.714 312 K HN 0.366 nan 8.250 nan 0.000 0.440 313 I N 0.946 121.533 120.570 0.028 0.000 2.330 313 I HA 0.213 4.384 4.170 0.001 0.000 0.286 313 I C 0.495 176.636 176.117 0.041 0.000 1.025 313 I CA 0.252 61.570 61.300 0.029 0.000 1.197 313 I CB 1.144 39.154 38.000 0.016 0.000 1.358 313 I HN 0.487 nan 8.210 nan 0.000 0.467 314 G N 5.255 114.097 108.800 0.070 0.000 2.528 314 G HA2 -0.251 3.710 3.960 0.001 0.000 0.262 314 G HA3 -0.251 3.710 3.960 0.001 0.000 0.262 314 G C -0.740 174.290 174.900 0.217 0.000 1.200 314 G CA 0.491 45.665 45.100 0.124 0.000 0.951 314 G HN 1.009 nan 8.290 nan 0.000 0.566 315 Y N -0.721 119.579 120.300 -0.001 0.000 2.750 315 Y HA 0.752 5.303 4.550 0.001 0.000 0.335 315 Y C -0.818 175.082 175.900 0.001 0.000 1.252 315 Y CA -0.352 57.746 58.100 -0.002 0.000 1.064 315 Y CB 0.667 39.124 38.460 -0.006 0.000 1.321 315 Y HN 1.294 nan 8.280 nan 0.000 0.451 316 E N 0.448 120.639 120.200 -0.015 0.000 2.390 316 E HA 0.685 5.035 4.350 0.001 0.000 0.277 316 E C -1.757 174.884 176.600 0.069 0.000 0.939 316 E CA -1.041 55.296 56.400 -0.106 0.000 0.769 316 E CB 2.058 31.727 29.700 -0.051 0.000 1.251 316 E HN 0.745 nan 8.360 nan 0.000 0.450 317 c N 2.281 120.902 118.600 0.035 0.000 2.350 317 c HA 0.586 5.157 4.570 0.001 0.000 0.348 317 c C -0.065 174.075 174.090 0.083 0.000 1.260 317 c CA -0.477 55.908 56.329 0.093 0.000 1.966 317 c CB -0.711 41.856 42.510 0.095 0.000 2.380 317 c HN 0.515 nan 8.230 nan 0.000 0.535 318 L N 1.755 123.045 121.223 0.112 0.000 2.323 318 L HA 0.657 4.997 4.340 0.001 0.000 0.265 318 L C -0.315 176.720 176.870 0.275 0.000 1.012 318 L CA -0.340 54.590 54.840 0.150 0.000 0.820 318 L CB 1.377 43.514 42.059 0.130 0.000 1.334 318 L HN 0.634 nan 8.230 nan 0.000 0.427 319 c N 0.592 119.337 118.600 0.242 0.000 2.486 319 c HA 0.579 5.149 4.570 0.001 0.000 0.348 319 c C -2.195 171.956 174.090 0.101 0.000 1.203 319 c CA -1.209 55.229 56.329 0.182 0.000 1.911 319 c CB 1.656 44.245 42.510 0.131 0.000 2.340 319 c HN 0.493 nan 8.230 nan 0.000 0.511 320 P HA 0.172 nan 4.420 nan 0.000 0.269 320 P C -0.969 176.427 177.300 0.161 0.000 1.209 320 P CA 0.045 63.055 63.100 -0.150 0.000 0.776 320 P CB 0.223 31.701 31.700 -0.369 0.000 0.876 321 D N 0.843 121.319 120.400 0.126 0.000 2.488 321 D HA 0.291 4.931 4.640 0.001 0.000 0.238 321 D C 1.458 177.794 176.300 0.060 0.000 1.138 321 D CA 0.476 54.532 54.000 0.092 0.000 0.873 321 D CB -0.338 40.496 40.800 0.056 0.000 1.183 321 D HN 0.696 nan 8.370 nan 0.000 0.458 322 G N 0.323 109.099 108.800 -0.040 0.000 2.279 322 G HA2 -0.227 3.734 3.960 0.001 0.000 0.223 322 G HA3 -0.227 3.734 3.960 0.001 0.000 0.223 322 G C -0.003 174.656 174.900 -0.401 0.000 1.015 322 G CA -0.265 44.686 45.100 -0.248 0.000 0.621 322 G HN 0.453 nan 8.290 nan 0.000 0.506 323 F N 2.118 122.041 119.950 -0.045 0.000 2.458 323 F HA 0.704 5.232 4.527 0.001 0.000 0.330 323 F C 0.645 176.431 175.800 -0.023 0.000 1.082 323 F CA -0.381 57.592 58.000 -0.044 0.000 0.995 323 F CB 1.666 40.620 39.000 -0.077 0.000 1.170 323 F HN 0.403 nan 8.300 nan 0.000 0.478 324 Q N 1.054 120.952 119.800 0.165 0.000 2.496 324 Q HA 0.722 5.062 4.340 0.001 0.000 0.286 324 Q C -1.645 174.412 176.000 0.094 0.000 1.103 324 Q CA -1.280 54.582 55.803 0.099 0.000 0.813 324 Q CB 1.967 30.735 28.738 0.050 0.000 1.444 324 Q HN 0.476 nan 8.270 nan 0.000 0.443 325 L N 1.122 122.385 121.223 0.067 0.000 2.410 325 L HA 0.291 4.632 4.340 0.001 0.000 0.273 325 L C -0.683 176.213 176.870 0.043 0.000 1.152 325 L CA 0.015 54.889 54.840 0.055 0.000 0.855 325 L CB 1.160 43.243 42.059 0.041 0.000 1.129 325 L HN 0.424 nan 8.230 nan 0.000 0.463 326 V N 3.403 123.342 119.914 0.042 0.000 2.487 326 V HA 0.577 4.698 4.120 0.001 0.000 0.298 326 V C 0.676 176.786 176.094 0.027 0.000 1.028 326 V CA -0.298 62.021 62.300 0.033 0.000 0.860 326 V CB 1.331 33.176 31.823 0.036 0.000 0.991 326 V HN 0.926 nan 8.190 nan 0.000 0.427 327 A N 3.948 126.780 122.820 0.020 0.000 2.790 327 A HA -0.305 4.016 4.320 0.001 0.000 0.277 327 A C 1.123 178.716 177.584 0.015 0.000 1.435 327 A CA 1.635 53.681 52.037 0.016 0.000 0.877 327 A CB -2.103 16.908 19.000 0.018 0.000 1.007 327 A HN 1.356 nan 8.150 nan 0.000 0.613 328 Q N -4.227 115.582 119.800 0.014 0.000 2.348 328 Q HA -0.333 4.008 4.340 0.001 0.000 0.221 328 Q C 1.096 177.108 176.000 0.021 0.000 0.735 328 Q CA 1.965 57.772 55.803 0.006 0.000 1.351 328 Q CB -0.970 27.757 28.738 -0.019 0.000 1.640 328 Q HN 0.927 nan 8.270 nan 0.000 0.667 329 R N -0.804 119.719 120.500 0.038 0.000 2.646 329 R HA 0.177 4.518 4.340 0.001 0.000 0.226 329 R C 0.153 176.489 176.300 0.059 0.000 0.928 329 R CA 0.168 56.303 56.100 0.058 0.000 1.010 329 R CB 0.759 31.096 30.300 0.062 0.000 1.516 329 R HN 0.139 nan 8.270 nan 0.000 0.621 330 R N -0.022 120.506 120.500 0.047 0.000 2.828 330 R HA 0.619 4.959 4.340 0.001 0.000 0.264 330 R C -0.780 175.545 176.300 0.042 0.000 1.022 330 R CA -0.745 55.378 56.100 0.039 0.000 1.021 330 R CB 1.324 31.640 30.300 0.027 0.000 1.163 330 R HN -0.136 nan 8.270 nan 0.000 0.494 331 c N 0.854 119.467 118.600 0.021 0.000 2.456 331 c HA 0.456 5.027 4.570 0.001 0.000 0.325 331 c C 0.074 174.218 174.090 0.091 0.000 1.217 331 c CA -0.514 55.840 56.329 0.040 0.000 1.687 331 c CB 1.042 43.514 42.510 -0.063 0.000 2.270 331 c HN 0.985 nan 8.230 nan 0.000 0.499 332 E N 0.000 120.319 120.200 0.198 0.000 0.000 332 E HA 0.000 4.351 4.350 0.001 0.000 0.000 332 E CA 0.000 56.535 56.400 0.225 0.000 0.000 332 E CB 0.000 29.765 29.700 0.108 0.000 0.000 332 E HN 0.000 nan 8.360 nan 0.000 0.000