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_A DATA FIRST_RESID 352 DATA SEQUENCE EDTYYLQVRG RENFEILXKL KESLELXELV PQPLVDSYRQ QQ 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 0.000 176.610 176.600 0.017 0.000 1.382 352 E CA 0.000 56.421 56.400 0.035 0.000 0.976 352 E CB 0.000 29.715 29.700 0.024 0.000 0.812 353 D N 1.264 121.683 120.400 0.032 0.000 2.253 353 D HA 0.286 4.924 4.640 -0.003 0.000 0.249 353 D C -0.504 175.689 176.300 -0.178 0.000 1.049 353 D CA 0.270 54.206 54.000 -0.107 0.000 0.929 353 D CB 1.822 42.517 40.800 -0.175 0.000 1.176 353 D HN -0.111 nan 8.370 nan 0.000 0.437 354 T N 1.835 116.209 114.554 -0.301 0.000 2.771 354 T HA 0.396 4.744 4.350 -0.003 0.000 0.281 354 T C -0.580 173.900 174.700 -0.368 0.000 0.982 354 T CA -0.366 61.620 62.100 -0.189 0.000 0.978 354 T CB 0.215 69.045 68.868 -0.064 0.000 0.930 354 T HN 0.118 nan 8.240 nan 0.000 0.447 355 Y N 1.861 122.192 120.300 0.051 0.000 2.509 355 Y HA 0.609 5.159 4.550 0.001 0.000 0.341 355 Y C -0.170 175.788 175.900 0.096 0.000 1.038 355 Y CA -1.405 56.715 58.100 0.033 0.000 1.089 355 Y CB 1.346 39.787 38.460 -0.031 0.000 1.241 355 Y HN 0.720 nan 8.280 nan 0.000 0.468 356 Y N 1.520 121.922 120.300 0.170 0.000 2.524 356 Y HA 0.886 5.436 4.550 -0.001 0.000 0.344 356 Y C -1.527 174.435 175.900 0.104 0.000 1.012 356 Y CA -1.789 56.377 58.100 0.112 0.000 1.068 356 Y CB 1.453 39.956 38.460 0.071 0.000 1.249 356 Y HN 0.531 nan 8.280 nan 0.000 0.468 357 L N 0.763 122.118 121.223 0.221 0.000 2.424 357 L HA 0.615 4.954 4.340 -0.003 0.000 0.258 357 L C -1.186 175.816 176.870 0.219 0.000 0.995 357 L CA -1.196 53.717 54.840 0.120 0.000 0.821 357 L CB 2.382 44.466 42.059 0.042 0.000 1.383 357 L HN 0.873 nan 8.230 nan 0.000 0.410 358 Q N 1.317 121.219 119.800 0.170 0.000 2.259 358 Q HA 0.647 4.985 4.340 -0.003 0.000 0.246 358 Q C -1.626 174.440 176.000 0.111 0.000 0.920 358 Q CA -0.607 55.281 55.803 0.142 0.000 0.895 358 Q CB 2.153 30.959 28.738 0.114 0.000 1.220 358 Q HN 0.654 nan 8.270 nan 0.000 0.439 359 V N 2.412 122.390 119.914 0.107 0.000 2.577 359 V HA 0.354 4.473 4.120 -0.003 0.000 0.303 359 V C -0.456 175.677 176.094 0.066 0.000 1.042 359 V CA -0.871 61.496 62.300 0.112 0.000 0.872 359 V CB 1.720 33.674 31.823 0.218 0.000 0.998 359 V HN 0.675 nan 8.190 nan 0.000 0.423 360 R N 2.807 123.339 120.500 0.054 0.000 2.221 360 R HA 0.730 5.068 4.340 -0.003 0.000 0.327 360 R C 0.222 176.548 176.300 0.044 0.000 1.033 360 R CA 0.292 56.411 56.100 0.032 0.000 0.887 360 R CB 0.521 30.836 30.300 0.024 0.000 1.057 360 R HN 2.357 nan 8.270 nan 0.000 0.455 361 G N 3.191 112.010 108.800 0.032 0.000 3.233 361 G HA2 -0.141 3.818 3.960 -0.003 0.000 0.686 361 G HA3 -0.141 3.818 3.960 -0.003 0.000 0.686 361 G C 0.363 175.311 174.900 0.081 0.000 1.153 361 G CA 0.032 45.158 45.100 0.044 0.000 0.853 361 G HN 0.779 nan 8.290 nan 0.000 0.582 362 R N 0.974 121.512 120.500 0.064 0.000 2.094 362 R HA -0.136 4.202 4.340 -0.003 0.000 0.239 362 R C 2.226 178.620 176.300 0.157 0.000 1.137 362 R CA 2.441 58.607 56.100 0.110 0.000 0.943 362 R CB -0.212 30.129 30.300 0.068 0.000 0.850 362 R HN 0.761 nan 8.270 nan 0.000 0.433 363 E N -0.212 120.046 120.200 0.097 0.000 2.106 363 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 363 E C 1.823 178.471 176.600 0.080 0.000 0.984 363 E CA 0.941 57.388 56.400 0.078 0.000 0.806 363 E CB -0.080 29.648 29.700 0.047 0.000 0.750 363 E HN 0.441 nan 8.360 nan 0.000 0.458 364 N N 0.660 119.415 118.700 0.091 0.000 2.166 364 N HA -0.165 4.573 4.740 -0.003 0.000 0.186 364 N C 1.650 177.233 175.510 0.121 0.000 1.019 364 N CA 0.839 53.940 53.050 0.085 0.000 0.856 364 N CB -0.365 38.171 38.487 0.081 0.000 0.993 364 N HN 0.136 nan 8.380 nan 0.000 0.426 365 F N 2.718 122.674 119.950 0.011 0.000 2.102 365 F HA -0.099 4.427 4.527 -0.003 0.000 0.298 365 F C 2.221 178.027 175.800 0.011 0.000 1.105 365 F CA 1.292 59.300 58.000 0.013 0.000 1.239 365 F CB -0.098 38.911 39.000 0.014 0.000 0.991 365 F HN -0.091 nan 8.300 nan 0.000 0.474 366 E N 0.346 120.536 120.200 -0.017 0.000 2.058 366 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 366 E C 2.614 179.130 176.600 -0.141 0.000 0.997 366 E CA 1.803 58.129 56.400 -0.124 0.000 0.801 366 E CB -0.929 28.774 29.700 0.005 0.000 0.746 366 E HN 0.395 nan 8.360 nan 0.000 0.450 367 I N 1.401 121.929 120.570 -0.070 0.000 2.142 367 I HA -0.171 3.998 4.170 -0.003 0.000 0.240 367 I C 2.006 178.067 176.117 -0.092 0.000 1.078 367 I CA 0.608 61.872 61.300 -0.060 0.000 1.343 367 I CB -0.850 37.136 38.000 -0.023 0.000 1.046 367 I HN 0.073 nan 8.210 nan 0.000 0.405 371 L N 1.958 123.136 121.223 -0.075 0.000 2.131 371 L HA 0.214 4.552 4.340 -0.003 0.000 0.206 371 L C 2.722 179.562 176.870 -0.050 0.000 1.087 371 L CA 1.971 56.779 54.840 -0.054 0.000 0.767 371 L CB -0.441 41.591 42.059 -0.044 0.000 0.917 371 L HN 0.343 nan 8.230 nan 0.000 0.441 372 K N 1.249 121.614 120.400 -0.059 0.000 2.032 372 K HA -0.282 4.036 4.320 -0.003 0.000 0.209 372 K C 1.984 178.562 176.600 -0.036 0.000 1.048 372 K CA 2.044 58.306 56.287 -0.041 0.000 0.927 372 K CB -0.136 32.340 32.500 -0.042 0.000 0.712 372 K HN 0.353 nan 8.250 nan 0.000 0.441 373 E N 0.909 121.080 120.200 -0.049 0.000 2.033 373 E HA -0.251 4.097 4.350 -0.003 0.000 0.199 373 E C 1.984 178.562 176.600 -0.038 0.000 1.011 373 E CA 2.357 58.732 56.400 -0.041 0.000 0.815 373 E CB -0.266 29.404 29.700 -0.049 0.000 0.755 373 E HN 0.496 nan 8.360 nan 0.000 0.451 374 S N 0.489 116.163 115.700 -0.043 0.000 2.383 374 S HA -0.188 4.280 4.470 -0.003 0.000 0.229 374 S C 2.152 176.726 174.600 -0.043 0.000 1.030 374 S CA 1.418 59.591 58.200 -0.046 0.000 1.002 374 S CB -0.658 62.514 63.200 -0.048 0.000 0.829 374 S HN 0.371 nan 8.310 nan 0.000 0.467 375 L N 0.943 122.146 121.223 -0.035 0.000 2.056 375 L HA -0.007 4.331 4.340 -0.003 0.000 0.207 375 L C 2.975 179.833 176.870 -0.020 0.000 1.078 375 L CA 1.673 56.497 54.840 -0.027 0.000 0.749 375 L CB -0.495 41.551 42.059 -0.020 0.000 0.901 375 L HN 0.374 nan 8.230 nan 0.000 0.433 376 E N -0.284 119.907 120.200 -0.015 0.000 2.152 376 E HA -0.033 4.315 4.350 -0.003 0.000 0.192 376 E C 0.968 177.559 176.600 -0.015 0.000 0.983 376 E CA 0.125 56.520 56.400 -0.008 0.000 0.818 376 E CB 0.168 29.867 29.700 -0.001 0.000 0.758 376 E HN 0.321 nan 8.360 nan 0.000 0.467 380 L N 0.812 122.025 121.223 -0.017 0.000 2.616 380 L HA 0.252 4.590 4.340 -0.003 0.000 0.229 380 L C 0.626 177.486 176.870 -0.017 0.000 1.110 380 L CA 0.221 55.052 54.840 -0.015 0.000 0.884 380 L CB 0.674 42.723 42.059 -0.015 0.000 1.115 380 L HN -0.167 nan 8.230 nan 0.000 0.481 381 V N 2.109 122.008 119.914 -0.024 0.000 2.427 381 V HA 0.180 4.298 4.120 -0.003 0.000 0.268 381 V C -1.877 174.208 176.094 -0.015 0.000 1.046 381 V CA -1.405 60.879 62.300 -0.027 0.000 0.970 381 V CB 0.283 32.078 31.823 -0.047 0.000 1.001 381 V HN 0.071 nan 8.190 nan 0.000 0.476 382 P HA 0.071 nan 4.420 nan 0.000 0.266 382 P C 0.579 177.882 177.300 0.004 0.000 1.195 382 P CA -0.124 62.975 63.100 -0.001 0.000 0.768 382 P CB 0.657 32.358 31.700 0.001 0.000 0.838 383 Q N 4.971 124.775 119.800 0.007 0.000 2.135 383 Q HA -0.142 4.196 4.340 -0.003 0.000 0.204 383 Q C -0.850 175.162 176.000 0.020 0.000 0.981 383 Q CA 2.416 58.226 55.803 0.013 0.000 0.856 383 Q CB -1.875 26.870 28.738 0.012 0.000 0.902 383 Q HN 0.395 nan 8.270 nan 0.000 0.425 384 P HA -0.160 nan 4.420 nan 0.000 0.216 384 P C 0.808 178.127 177.300 0.032 0.000 1.153 384 P CA 1.266 64.379 63.100 0.022 0.000 0.858 384 P CB -0.089 31.620 31.700 0.016 0.000 0.789 385 L N -1.876 119.365 121.223 0.030 0.000 2.240 385 L HA -0.073 4.265 4.340 -0.003 0.000 0.211 385 L C 2.296 179.209 176.870 0.071 0.000 1.106 385 L CA 0.780 55.646 54.840 0.043 0.000 0.793 385 L CB -0.758 41.316 42.059 0.024 0.000 0.927 385 L HN -0.131 nan 8.230 nan 0.000 0.446 386 V N -0.150 119.796 119.914 0.053 0.000 2.307 386 V HA -0.252 3.866 4.120 -0.003 0.000 0.245 386 V C 2.084 178.256 176.094 0.130 0.000 1.045 386 V CA 1.810 64.157 62.300 0.077 0.000 1.024 386 V CB -0.410 31.433 31.823 0.034 0.000 0.651 386 V HN 0.406 nan 8.190 nan 0.000 0.449 387 D N -0.259 120.188 120.400 0.078 0.000 2.117 387 D HA -0.158 4.480 4.640 -0.003 0.000 0.197 387 D C 2.383 178.721 176.300 0.064 0.000 0.987 387 D CA 1.781 55.818 54.000 0.062 0.000 0.829 387 D CB -0.358 40.464 40.800 0.037 0.000 0.961 387 D HN 0.399 nan 8.370 nan 0.000 0.460 388 S N -0.798 114.944 115.700 0.070 0.000 2.399 388 S HA -0.210 4.258 4.470 -0.003 0.000 0.231 388 S C 1.970 176.617 174.600 0.079 0.000 1.022 388 S CA 0.764 59.000 58.200 0.060 0.000 0.983 388 S CB -0.321 62.913 63.200 0.057 0.000 0.803 388 S HN 0.366 nan 8.310 nan 0.000 0.480 389 Y N 1.888 122.187 120.300 -0.002 0.000 2.184 389 Y HA 0.090 4.635 4.550 -0.007 0.000 0.290 389 Y C 2.218 178.117 175.900 -0.002 0.000 1.129 389 Y CA 1.522 59.620 58.100 -0.002 0.000 1.144 389 Y CB -0.303 38.156 38.460 -0.003 0.000 0.995 389 Y HN 0.156 nan 8.280 nan 0.000 0.513 390 R N -0.189 120.308 120.500 -0.006 0.000 2.237 390 R HA -0.141 4.197 4.340 -0.003 0.000 0.219 390 R C 2.056 178.280 176.300 -0.126 0.000 1.080 390 R CA 1.033 57.067 56.100 -0.110 0.000 0.995 390 R CB -0.159 30.166 30.300 0.041 0.000 0.875 390 R HN 0.349 nan 8.270 nan 0.000 0.462 391 Q N 1.252 121.004 119.800 -0.081 0.000 1.994 391 Q HA -0.116 4.223 4.340 -0.003 0.000 0.198 391 Q C 1.712 177.654 176.000 -0.096 0.000 0.976 391 Q CA 1.673 57.438 55.803 -0.064 0.000 0.828 391 Q CB 0.034 28.756 28.738 -0.026 0.000 0.894 391 Q HN 0.300 nan 8.270 nan 0.000 0.432 392 Q N -0.154 119.578 119.800 -0.114 0.000 2.439 392 Q HA -0.103 4.235 4.340 -0.003 0.000 0.211 392 Q C 0.279 176.183 176.000 -0.161 0.000 0.978 392 Q CA 0.488 56.223 55.803 -0.113 0.000 0.897 392 Q CB 0.077 28.763 28.738 -0.087 0.000 0.956 392 Q HN 0.370 nan 8.270 nan 0.000 0.483 393 Q N 0.000 119.656 119.800 -0.240 0.000 2.315 393 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 393 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 393 Q CB 0.000 28.523 28.738 -0.359 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481