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_G DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILXKLK ESLELXELVP QPLVDSYRQQ QQL 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.242 176.300 -0.096 0.000 2.045 353 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 353 D CB 0.000 40.706 40.800 -0.157 0.000 0.688 354 T N 0.866 115.264 114.554 -0.260 0.000 2.823 354 T HA 0.593 4.942 4.350 -0.000 0.000 0.279 354 T C -1.117 173.256 174.700 -0.544 0.000 0.998 354 T CA -0.387 61.540 62.100 -0.288 0.000 0.994 354 T CB 0.397 69.075 68.868 -0.317 0.000 0.960 354 T HN 0.176 nan 8.240 nan 0.000 0.448 355 Y N 0.899 121.000 120.300 -0.333 0.000 2.509 355 Y HA 0.579 5.129 4.550 -0.000 0.000 0.341 355 Y C -0.625 175.006 175.900 -0.448 0.000 1.038 355 Y CA -1.197 56.735 58.100 -0.281 0.000 1.089 355 Y CB 1.372 39.766 38.460 -0.110 0.000 1.241 355 Y HN 0.543 nan 8.280 nan 0.000 0.468 356 Y N 2.393 122.784 120.300 0.151 0.000 2.352 356 Y HA 0.575 5.125 4.550 -0.000 0.000 0.339 356 Y C -0.506 175.457 175.900 0.104 0.000 0.992 356 Y CA -0.918 57.243 58.100 0.102 0.000 1.100 356 Y CB 1.622 40.117 38.460 0.058 0.000 1.192 356 Y HN 0.433 nan 8.280 nan 0.000 0.458 357 L N 2.614 123.977 121.223 0.234 0.000 2.381 357 L HA 0.904 5.244 4.340 -0.000 0.000 0.268 357 L C -0.906 176.062 176.870 0.163 0.000 0.997 357 L CA -0.424 54.512 54.840 0.161 0.000 0.818 357 L CB 1.749 43.876 42.059 0.113 0.000 1.310 357 L HN 0.722 nan 8.230 nan 0.000 0.416 358 Q N 3.237 123.111 119.800 0.125 0.000 2.356 358 Q HA 0.725 5.065 4.340 -0.000 0.000 0.270 358 Q C -1.861 174.197 176.000 0.097 0.000 1.058 358 Q CA -0.353 55.514 55.803 0.107 0.000 0.802 358 Q CB 2.389 31.171 28.738 0.073 0.000 1.303 358 Q HN 0.692 nan 8.270 nan 0.000 0.444 359 V N 1.447 121.426 119.914 0.109 0.000 2.925 359 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 359 V C -0.856 175.285 176.094 0.078 0.000 1.104 359 V CA -0.875 61.487 62.300 0.103 0.000 0.954 359 V CB 2.195 34.107 31.823 0.149 0.000 1.022 359 V HN 1.058 nan 8.190 nan 0.000 0.427 360 R N 3.781 124.317 120.500 0.059 0.000 2.349 360 R HA 0.667 5.007 4.340 -0.000 0.000 0.299 360 R C -0.002 176.328 176.300 0.051 0.000 1.027 360 R CA 0.721 56.845 56.100 0.040 0.000 0.958 360 R CB 1.156 31.473 30.300 0.028 0.000 1.047 360 R HN 1.841 nan 8.270 nan 0.000 0.468 361 G N 3.235 112.060 108.800 0.040 0.000 3.322 361 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 361 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 361 G C 0.200 175.152 174.900 0.088 0.000 1.015 361 G CA -0.000 45.129 45.100 0.049 0.000 0.826 361 G HN 0.835 nan 8.290 nan 0.000 0.538 362 R N 1.328 121.871 120.500 0.071 0.000 2.096 362 R HA -0.105 4.235 4.340 -0.000 0.000 0.240 362 R C 2.812 179.215 176.300 0.172 0.000 1.139 362 R CA 3.037 59.208 56.100 0.118 0.000 0.952 362 R CB -0.401 29.939 30.300 0.067 0.000 0.854 362 R HN 1.056 nan 8.270 nan 0.000 0.436 363 E N 1.328 121.590 120.200 0.103 0.000 2.051 363 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 363 E C 1.695 178.341 176.600 0.077 0.000 0.991 363 E CA 1.604 58.051 56.400 0.078 0.000 0.799 363 E CB -0.889 28.839 29.700 0.048 0.000 0.748 363 E HN 0.528 nan 8.360 nan 0.000 0.449 364 N N -0.519 118.232 118.700 0.086 0.000 2.069 364 N HA -0.092 4.648 4.740 -0.000 0.000 0.191 364 N C 1.649 177.212 175.510 0.090 0.000 1.031 364 N CA 1.501 54.595 53.050 0.073 0.000 0.852 364 N CB -0.631 37.900 38.487 0.073 0.000 1.018 364 N HN 0.515 nan 8.380 nan 0.000 0.423 365 F N 2.391 122.347 119.950 0.010 0.000 2.095 365 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 365 F C 2.122 177.928 175.800 0.010 0.000 1.104 365 F CA 1.519 59.526 58.000 0.012 0.000 1.232 365 F CB -0.172 38.837 39.000 0.014 0.000 0.987 365 F HN 0.069 nan 8.300 nan 0.000 0.475 366 E N 0.640 120.828 120.200 -0.020 0.000 2.031 366 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 366 E C 2.380 178.882 176.600 -0.164 0.000 0.994 366 E CA 1.896 58.225 56.400 -0.118 0.000 0.800 366 E CB -0.523 29.196 29.700 0.031 0.000 0.752 366 E HN 0.481 nan 8.360 nan 0.000 0.447 367 I N 1.658 122.179 120.570 -0.082 0.000 2.113 367 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 367 I C 1.680 177.729 176.117 -0.114 0.000 1.064 367 I CA 0.988 62.244 61.300 -0.073 0.000 1.320 367 I CB -0.405 37.575 38.000 -0.033 0.000 1.028 367 I HN 0.014 nan 8.210 nan 0.000 0.406 371 L N 2.639 123.810 121.223 -0.086 0.000 2.027 371 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 371 L C 2.604 179.435 176.870 -0.066 0.000 1.074 371 L CA 1.564 56.364 54.840 -0.067 0.000 0.745 371 L CB -0.411 41.612 42.059 -0.060 0.000 0.898 371 L HN 0.247 nan 8.230 nan 0.000 0.433 372 K N 0.784 121.136 120.400 -0.080 0.000 2.044 372 K HA -0.297 4.023 4.320 -0.000 0.000 0.210 372 K C 1.994 178.559 176.600 -0.058 0.000 1.049 372 K CA 2.123 58.369 56.287 -0.068 0.000 0.927 372 K CB -0.176 32.277 32.500 -0.078 0.000 0.713 372 K HN 0.315 nan 8.250 nan 0.000 0.443 373 E N 0.514 120.675 120.200 -0.064 0.000 2.058 373 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 373 E C 1.977 178.549 176.600 -0.047 0.000 0.997 373 E CA 1.819 58.188 56.400 -0.052 0.000 0.801 373 E CB -0.103 29.565 29.700 -0.054 0.000 0.746 373 E HN 0.537 nan 8.360 nan 0.000 0.450 374 S N 0.400 116.069 115.700 -0.051 0.000 2.383 374 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 374 S C 2.141 176.711 174.600 -0.049 0.000 1.026 374 S CA 0.807 58.976 58.200 -0.050 0.000 0.981 374 S CB -0.531 62.639 63.200 -0.050 0.000 0.818 374 S HN 0.302 nan 8.310 nan 0.000 0.472 375 L N 0.946 122.141 121.223 -0.046 0.000 2.141 375 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 375 L C 2.918 179.766 176.870 -0.038 0.000 1.094 375 L CA 1.504 56.319 54.840 -0.042 0.000 0.763 375 L CB -0.396 41.638 42.059 -0.041 0.000 0.908 375 L HN 0.405 nan 8.230 nan 0.000 0.437 376 E N -0.449 119.729 120.200 -0.036 0.000 2.060 376 E HA 0.002 4.352 4.350 -0.000 0.000 0.189 376 E C 0.998 177.579 176.600 -0.030 0.000 0.974 376 E CA 0.047 56.429 56.400 -0.030 0.000 0.808 376 E CB 0.177 29.861 29.700 -0.026 0.000 0.768 376 E HN 0.279 nan 8.360 nan 0.000 0.453 380 L N 1.309 122.517 121.223 -0.026 0.000 2.341 380 L HA 0.127 4.467 4.340 -0.000 0.000 0.214 380 L C 0.875 177.731 176.870 -0.024 0.000 1.115 380 L CA 0.453 55.280 54.840 -0.022 0.000 0.820 380 L CB 0.114 42.159 42.059 -0.022 0.000 0.944 380 L HN -0.101 nan 8.230 nan 0.000 0.452 381 V N 1.930 121.824 119.914 -0.032 0.000 2.540 381 V HA 0.042 4.162 4.120 -0.000 0.000 0.297 381 V C -1.817 174.263 176.094 -0.022 0.000 1.024 381 V CA -1.187 61.093 62.300 -0.034 0.000 1.105 381 V CB -0.184 31.605 31.823 -0.056 0.000 0.938 381 V HN 0.087 nan 8.190 nan 0.000 0.482 382 P HA 0.032 nan 4.420 nan 0.000 0.264 382 P C 0.579 177.877 177.300 -0.002 0.000 1.183 382 P CA 0.004 63.100 63.100 -0.007 0.000 0.763 382 P CB 0.543 32.241 31.700 -0.004 0.000 0.807 383 Q N 5.612 125.413 119.800 0.002 0.000 2.133 383 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 383 Q C -0.784 175.225 176.000 0.016 0.000 0.991 383 Q CA 2.614 58.422 55.803 0.008 0.000 0.867 383 Q CB -1.911 26.832 28.738 0.008 0.000 0.911 383 Q HN 0.430 nan 8.270 nan 0.000 0.417 384 P HA -0.141 nan 4.420 nan 0.000 0.216 384 P C 0.891 178.207 177.300 0.026 0.000 1.150 384 P CA 1.191 64.301 63.100 0.018 0.000 0.837 384 P CB -0.108 31.600 31.700 0.012 0.000 0.786 385 L N -1.697 119.538 121.223 0.021 0.000 2.156 385 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 385 L C 2.302 179.204 176.870 0.054 0.000 1.095 385 L CA 0.949 55.807 54.840 0.029 0.000 0.770 385 L CB -0.893 41.171 42.059 0.007 0.000 0.914 385 L HN -0.127 nan 8.230 nan 0.000 0.439 386 V N -0.220 119.719 119.914 0.043 0.000 2.307 386 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 386 V C 2.107 178.279 176.094 0.130 0.000 1.045 386 V CA 1.797 64.142 62.300 0.075 0.000 1.024 386 V CB -0.445 31.401 31.823 0.039 0.000 0.651 386 V HN 0.405 nan 8.190 nan 0.000 0.449 387 D N 0.201 120.647 120.400 0.077 0.000 2.097 387 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 387 D C 2.440 178.776 176.300 0.061 0.000 0.989 387 D CA 1.695 55.732 54.000 0.061 0.000 0.827 387 D CB -0.394 40.426 40.800 0.034 0.000 0.966 387 D HN 0.352 nan 8.370 nan 0.000 0.456 388 S N 0.044 115.783 115.700 0.065 0.000 2.365 388 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 388 S C 1.878 176.521 174.600 0.071 0.000 1.039 388 S CA 1.155 59.389 58.200 0.056 0.000 1.033 388 S CB -0.569 62.667 63.200 0.059 0.000 0.887 388 S HN 0.401 nan 8.310 nan 0.000 0.447 389 Y N 2.042 122.339 120.300 -0.005 0.000 2.224 389 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 389 Y C 2.350 178.247 175.900 -0.005 0.000 1.146 389 Y CA 1.483 59.580 58.100 -0.005 0.000 1.182 389 Y CB -0.142 38.315 38.460 -0.006 0.000 0.983 389 Y HN 0.055 nan 8.280 nan 0.000 0.524 390 R N -0.215 120.270 120.500 -0.025 0.000 2.055 390 R HA -0.106 4.234 4.340 -0.000 0.000 0.226 390 R C 2.401 178.633 176.300 -0.112 0.000 1.135 390 R CA 1.489 57.530 56.100 -0.098 0.000 0.959 390 R CB -0.344 29.979 30.300 0.039 0.000 0.854 390 R HN 0.441 nan 8.270 nan 0.000 0.431 391 Q N 0.539 120.307 119.800 -0.055 0.000 2.082 391 Q HA -0.320 4.020 4.340 -0.000 0.000 0.211 391 Q C 2.156 178.108 176.000 -0.080 0.000 1.002 391 Q CA 1.947 57.720 55.803 -0.050 0.000 0.868 391 Q CB -0.222 28.501 28.738 -0.025 0.000 0.931 391 Q HN 0.398 nan 8.270 nan 0.000 0.414 392 Q N -0.252 119.487 119.800 -0.102 0.000 2.291 392 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 392 Q C 1.886 177.785 176.000 -0.169 0.000 0.970 392 Q CA 0.735 56.471 55.803 -0.113 0.000 0.876 392 Q CB 0.304 28.986 28.738 -0.093 0.000 0.935 392 Q HN 0.383 nan 8.270 nan 0.000 0.455 393 Q N -0.541 119.102 119.800 -0.262 0.000 2.331 393 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 393 Q C 1.794 177.702 176.000 -0.152 0.000 0.944 393 Q CA 0.561 56.200 55.803 -0.274 0.000 0.892 393 Q CB 0.282 28.743 28.738 -0.462 0.000 0.983 393 Q HN 0.435 nan 8.270 nan 0.000 0.482 394 Q N 0.206 119.937 119.800 -0.115 0.000 2.172 394 Q HA 0.037 4.377 4.340 -0.000 0.000 0.200 394 Q C 1.207 177.172 176.000 -0.058 0.000 0.964 394 Q CA 0.503 56.263 55.803 -0.072 0.000 0.855 394 Q CB 0.098 28.804 28.738 -0.053 0.000 0.918 394 Q HN 0.350 nan 8.270 nan 0.000 0.444 395 L N 0.000 121.186 121.223 -0.062 0.000 2.949 395 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 395 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 395 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502