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 2wtt_1_I DATA FIRST_RESID 352 DATA SEQUENCE EDTYYLQVRG RENFEILXKL KESLELXELV PQPLVDSYRQ QQQL 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 352 E HA 0.000 nan 4.350 nan 0.000 0.291 352 E C 0.000 176.638 176.600 0.063 0.000 1.382 352 E CA 0.000 56.434 56.400 0.056 0.000 0.976 352 E CB 0.000 29.735 29.700 0.058 0.000 0.812 353 D N 1.016 121.471 120.400 0.092 0.000 2.363 353 D HA 0.209 4.850 4.640 0.001 0.000 0.240 353 D C -0.665 175.672 176.300 0.063 0.000 1.236 353 D CA 0.707 54.727 54.000 0.033 0.000 0.927 353 D CB 1.336 42.122 40.800 -0.025 0.000 1.150 353 D HN 0.036 nan 8.370 nan 0.000 0.458 354 T N 1.189 115.687 114.554 -0.092 0.000 2.812 354 T HA 0.421 4.772 4.350 0.001 0.000 0.282 354 T C -0.828 173.799 174.700 -0.122 0.000 0.990 354 T CA -0.415 61.687 62.100 0.004 0.000 0.960 354 T CB 0.336 69.213 68.868 0.015 0.000 0.948 354 T HN 0.125 nan 8.240 nan 0.000 0.438 355 Y N 1.929 122.264 120.300 0.058 0.000 2.562 355 Y HA 0.641 5.192 4.550 0.000 0.000 0.343 355 Y C -0.218 175.750 175.900 0.115 0.000 1.025 355 Y CA -1.425 56.707 58.100 0.054 0.000 1.082 355 Y CB 1.436 39.883 38.460 -0.023 0.000 1.264 355 Y HN 0.711 nan 8.280 nan 0.000 0.478 356 Y N 0.743 121.146 120.300 0.172 0.000 2.587 356 Y HA 0.889 5.439 4.550 0.001 0.000 0.337 356 Y C -1.647 174.318 175.900 0.108 0.000 1.065 356 Y CA -1.809 56.360 58.100 0.115 0.000 1.126 356 Y CB 1.205 39.709 38.460 0.073 0.000 1.279 356 Y HN 0.423 nan 8.280 nan 0.000 0.489 357 L N -0.058 121.273 121.223 0.179 0.000 2.415 357 L HA 0.601 4.941 4.340 0.001 0.000 0.256 357 L C -0.989 176.010 176.870 0.216 0.000 1.010 357 L CA -1.428 53.463 54.840 0.084 0.000 0.826 357 L CB 1.918 43.985 42.059 0.014 0.000 1.405 357 L HN 0.869 nan 8.230 nan 0.000 0.410 358 Q N 0.851 120.750 119.800 0.165 0.000 2.245 358 Q HA 0.795 5.135 4.340 0.001 0.000 0.256 358 Q C -1.675 174.393 176.000 0.114 0.000 0.942 358 Q CA -0.811 55.083 55.803 0.150 0.000 0.896 358 Q CB 2.472 31.289 28.738 0.132 0.000 1.272 358 Q HN 0.821 nan 8.270 nan 0.000 0.442 359 V N 2.646 122.632 119.914 0.120 0.000 2.656 359 V HA 0.552 4.673 4.120 0.001 0.000 0.307 359 V C -1.254 174.889 176.094 0.081 0.000 1.051 359 V CA -0.608 61.762 62.300 0.116 0.000 0.893 359 V CB 1.994 33.930 31.823 0.189 0.000 0.999 359 V HN 0.753 nan 8.190 nan 0.000 0.426 360 R N 4.187 124.725 120.500 0.062 0.000 2.202 360 R HA 0.710 5.051 4.340 0.001 0.000 0.334 360 R C 0.219 176.550 176.300 0.052 0.000 1.036 360 R CA 0.429 56.554 56.100 0.043 0.000 0.878 360 R CB 0.162 30.481 30.300 0.032 0.000 1.067 360 R HN 2.668 nan 8.270 nan 0.000 0.457 361 G N 3.052 111.879 108.800 0.045 0.000 3.233 361 G HA2 -0.147 3.814 3.960 0.001 0.000 0.686 361 G HA3 -0.147 3.814 3.960 0.001 0.000 0.686 361 G C 0.159 175.112 174.900 0.088 0.000 1.153 361 G CA -0.054 45.077 45.100 0.052 0.000 0.853 361 G HN 0.701 nan 8.290 nan 0.000 0.582 362 R N 1.068 121.611 120.500 0.072 0.000 2.096 362 R HA -0.070 4.271 4.340 0.001 0.000 0.235 362 R C 2.228 178.616 176.300 0.148 0.000 1.127 362 R CA 2.635 58.804 56.100 0.114 0.000 0.968 362 R CB -0.347 29.993 30.300 0.066 0.000 0.861 362 R HN 0.771 nan 8.270 nan 0.000 0.440 363 E N -0.307 119.948 120.200 0.091 0.000 2.051 363 E HA -0.207 4.144 4.350 0.001 0.000 0.192 363 E C 1.351 177.995 176.600 0.072 0.000 0.991 363 E CA 1.417 57.859 56.400 0.070 0.000 0.799 363 E CB -0.098 29.628 29.700 0.043 0.000 0.748 363 E HN 0.375 nan 8.360 nan 0.000 0.449 364 N N 0.251 119.000 118.700 0.081 0.000 2.104 364 N HA -0.190 4.550 4.740 0.001 0.000 0.190 364 N C 1.663 177.233 175.510 0.099 0.000 1.024 364 N CA 1.122 54.217 53.050 0.075 0.000 0.853 364 N CB -0.597 37.934 38.487 0.075 0.000 1.008 364 N HN 0.221 nan 8.380 nan 0.000 0.424 365 F N 2.030 121.986 119.950 0.010 0.000 2.134 365 F HA -0.115 4.412 4.527 0.001 0.000 0.299 365 F C 2.184 177.990 175.800 0.010 0.000 1.097 365 F CA 1.397 59.404 58.000 0.013 0.000 1.264 365 F CB -0.186 38.822 39.000 0.015 0.000 1.001 365 F HN 0.029 nan 8.300 nan 0.000 0.479 366 E N -0.101 120.094 120.200 -0.009 0.000 2.072 366 E HA -0.174 4.176 4.350 0.001 0.000 0.191 366 E C 2.423 178.939 176.600 -0.140 0.000 0.985 366 E CA 1.783 58.116 56.400 -0.112 0.000 0.801 366 E CB -0.269 29.447 29.700 0.026 0.000 0.750 366 E HN 0.328 nan 8.360 nan 0.000 0.452 367 I N 1.266 121.790 120.570 -0.076 0.000 2.099 367 I HA -0.189 3.982 4.170 0.001 0.000 0.239 367 I C 1.697 177.749 176.117 -0.107 0.000 1.066 367 I CA 0.767 62.026 61.300 -0.069 0.000 1.324 367 I CB -0.919 37.063 38.000 -0.031 0.000 1.037 367 I HN 0.128 nan 8.210 nan 0.000 0.401 371 L N 1.595 122.770 121.223 -0.080 0.000 2.109 371 L HA 0.038 4.379 4.340 0.001 0.000 0.207 371 L C 2.768 179.603 176.870 -0.058 0.000 1.086 371 L CA 1.970 56.774 54.840 -0.061 0.000 0.760 371 L CB -0.057 41.969 42.059 -0.055 0.000 0.910 371 L HN 0.555 nan 8.230 nan 0.000 0.437 372 K N 0.957 121.316 120.400 -0.068 0.000 2.026 372 K HA -0.283 4.038 4.320 0.001 0.000 0.208 372 K C 2.007 178.581 176.600 -0.044 0.000 1.048 372 K CA 2.006 58.262 56.287 -0.052 0.000 0.929 372 K CB -0.170 32.298 32.500 -0.054 0.000 0.713 372 K HN 0.326 nan 8.250 nan 0.000 0.439 373 E N 0.792 120.959 120.200 -0.054 0.000 2.049 373 E HA -0.253 4.097 4.350 0.001 0.000 0.198 373 E C 1.997 178.573 176.600 -0.039 0.000 1.007 373 E CA 2.296 58.670 56.400 -0.043 0.000 0.809 373 E CB -0.222 29.449 29.700 -0.049 0.000 0.749 373 E HN 0.511 nan 8.360 nan 0.000 0.450 374 S N 0.458 116.132 115.700 -0.044 0.000 2.368 374 S HA -0.155 4.315 4.470 0.001 0.000 0.225 374 S C 2.198 176.772 174.600 -0.043 0.000 1.030 374 S CA 1.190 59.363 58.200 -0.045 0.000 0.999 374 S CB -0.671 62.501 63.200 -0.047 0.000 0.844 374 S HN 0.366 nan 8.310 nan 0.000 0.459 375 L N 1.079 122.279 121.223 -0.038 0.000 2.042 375 L HA -0.101 4.239 4.340 0.001 0.000 0.210 375 L C 2.965 179.819 176.870 -0.026 0.000 1.076 375 L CA 1.885 56.706 54.840 -0.033 0.000 0.749 375 L CB -0.514 41.527 42.059 -0.031 0.000 0.893 375 L HN 0.451 nan 8.230 nan 0.000 0.432 376 E N -0.540 119.647 120.200 -0.022 0.000 2.122 376 E HA 0.016 4.367 4.350 0.001 0.000 0.190 376 E C 1.054 177.644 176.600 -0.017 0.000 0.977 376 E CA -0.054 56.338 56.400 -0.013 0.000 0.820 376 E CB 0.196 29.893 29.700 -0.005 0.000 0.770 376 E HN 0.318 nan 8.360 nan 0.000 0.462 380 L N 1.097 122.308 121.223 -0.020 0.000 2.592 380 L HA 0.227 4.568 4.340 0.001 0.000 0.227 380 L C 0.611 177.469 176.870 -0.021 0.000 1.127 380 L CA 0.188 55.018 54.840 -0.017 0.000 0.884 380 L CB 0.422 42.471 42.059 -0.016 0.000 1.065 380 L HN -0.177 nan 8.230 nan 0.000 0.457 381 V N 1.702 121.599 119.914 -0.028 0.000 2.455 381 V HA 0.181 4.302 4.120 0.001 0.000 0.273 381 V C -1.800 174.282 176.094 -0.020 0.000 1.045 381 V CA -1.433 60.847 62.300 -0.033 0.000 0.976 381 V CB 0.445 32.235 31.823 -0.055 0.000 0.993 381 V HN 0.074 nan 8.190 nan 0.000 0.475 382 P HA 0.036 nan 4.420 nan 0.000 0.265 382 P C 0.542 177.841 177.300 -0.001 0.000 1.187 382 P CA 0.030 63.127 63.100 -0.005 0.000 0.766 382 P CB 0.615 32.313 31.700 -0.003 0.000 0.820 383 Q N 5.214 125.016 119.800 0.003 0.000 2.124 383 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 383 Q C -0.855 175.155 176.000 0.016 0.000 0.977 383 Q CA 2.250 58.058 55.803 0.009 0.000 0.850 383 Q CB -1.708 27.035 28.738 0.009 0.000 0.901 383 Q HN 0.381 nan 8.270 nan 0.000 0.429 384 P HA -0.150 nan 4.420 nan 0.000 0.216 384 P C 0.740 178.057 177.300 0.028 0.000 1.150 384 P CA 1.208 64.319 63.100 0.019 0.000 0.837 384 P CB -0.056 31.652 31.700 0.014 0.000 0.786 385 L N -1.779 119.458 121.223 0.024 0.000 2.156 385 L HA -0.086 4.255 4.340 0.001 0.000 0.208 385 L C 2.290 179.192 176.870 0.054 0.000 1.095 385 L CA 0.879 55.739 54.840 0.033 0.000 0.770 385 L CB -0.846 41.220 42.059 0.012 0.000 0.914 385 L HN -0.129 nan 8.230 nan 0.000 0.439 386 V N -0.140 119.796 119.914 0.037 0.000 2.307 386 V HA -0.269 3.852 4.120 0.001 0.000 0.245 386 V C 2.066 178.229 176.094 0.115 0.000 1.045 386 V CA 1.870 64.204 62.300 0.057 0.000 1.024 386 V CB -0.447 31.392 31.823 0.027 0.000 0.651 386 V HN 0.415 nan 8.190 nan 0.000 0.449 387 D N -0.344 120.100 120.400 0.073 0.000 2.178 387 D HA -0.133 4.507 4.640 0.001 0.000 0.201 387 D C 2.379 178.718 176.300 0.064 0.000 0.980 387 D CA 1.703 55.740 54.000 0.061 0.000 0.842 387 D CB -0.202 40.619 40.800 0.036 0.000 0.948 387 D HN 0.451 nan 8.370 nan 0.000 0.472 388 S N -0.677 115.067 115.700 0.074 0.000 2.371 388 S HA -0.182 4.289 4.470 0.001 0.000 0.224 388 S C 2.075 176.723 174.600 0.081 0.000 1.029 388 S CA 0.481 58.718 58.200 0.062 0.000 0.978 388 S CB -0.389 62.845 63.200 0.057 0.000 0.833 388 S HN 0.345 nan 8.310 nan 0.000 0.466 389 Y N 1.728 122.026 120.300 -0.003 0.000 2.224 389 Y HA 0.039 4.589 4.550 0.001 0.000 0.289 389 Y C 2.371 178.269 175.900 -0.004 0.000 1.146 389 Y CA 1.757 59.855 58.100 -0.003 0.000 1.182 389 Y CB -0.261 38.197 38.460 -0.004 0.000 0.983 389 Y HN 0.175 nan 8.280 nan 0.000 0.524 390 R N -0.110 120.421 120.500 0.053 0.000 2.115 390 R HA -0.168 4.172 4.340 0.001 0.000 0.226 390 R C 2.364 178.612 176.300 -0.086 0.000 1.100 390 R CA 1.361 57.436 56.100 -0.043 0.000 0.980 390 R CB -0.220 30.116 30.300 0.061 0.000 0.875 390 R HN 0.452 nan 8.270 nan 0.000 0.445 391 Q N 0.662 120.433 119.800 -0.048 0.000 2.002 391 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 391 Q C 1.944 177.896 176.000 -0.081 0.000 0.988 391 Q CA 1.842 57.618 55.803 -0.045 0.000 0.843 391 Q CB 0.091 28.817 28.738 -0.020 0.000 0.908 391 Q HN 0.331 nan 8.270 nan 0.000 0.420 392 Q N -0.763 118.970 119.800 -0.112 0.000 1.967 392 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 392 Q C 2.269 178.163 176.000 -0.175 0.000 0.985 392 Q CA 1.361 57.087 55.803 -0.129 0.000 0.839 392 Q CB -0.184 28.480 28.738 -0.123 0.000 0.906 392 Q HN 0.404 nan 8.270 nan 0.000 0.423 393 Q N 0.057 119.672 119.800 -0.310 0.000 2.124 393 Q HA -0.334 4.006 4.340 0.001 0.000 0.215 393 Q C 2.314 178.219 176.000 -0.157 0.000 1.015 393 Q CA 2.729 58.356 55.803 -0.294 0.000 0.890 393 Q CB -1.092 27.379 28.738 -0.445 0.000 0.966 393 Q HN 0.624 nan 8.270 nan 0.000 0.412 394 Q N 0.730 120.454 119.800 -0.127 0.000 2.133 394 Q HA -0.091 4.249 4.340 0.001 0.000 0.208 394 Q C 1.660 177.623 176.000 -0.061 0.000 0.991 394 Q CA 1.708 57.465 55.803 -0.076 0.000 0.867 394 Q CB -0.907 27.797 28.738 -0.057 0.000 0.911 394 Q HN 0.494 nan 8.270 nan 0.000 0.417 395 L N 0.000 121.184 121.223 -0.065 0.000 0.000 395 L HA 0.000 4.341 4.340 0.001 0.000 0.000 395 L CA 0.000 54.810 54.840 -0.050 0.000 0.000 395 L CB 0.000 42.033 42.059 -0.044 0.000 0.000 395 L HN 0.000 nan 8.230 nan 0.000 0.000