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_E 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 0.000 176.632 176.600 0.053 0.000 1.382 352 E CA 0.000 56.432 56.400 0.053 0.000 0.976 352 E CB 0.000 29.746 29.700 0.077 0.000 0.812 353 D N 1.403 121.843 120.400 0.067 0.000 2.399 353 D HA 0.170 4.811 4.640 0.001 0.000 0.241 353 D C -0.422 175.846 176.300 -0.054 0.000 1.133 353 D CA 0.520 54.500 54.000 -0.032 0.000 0.890 353 D CB 0.605 41.353 40.800 -0.088 0.000 1.201 353 D HN 0.124 nan 8.370 nan 0.000 0.432 354 T N 1.465 115.902 114.554 -0.194 0.000 2.875 354 T HA 0.437 4.788 4.350 0.001 0.000 0.284 354 T C -0.445 174.043 174.700 -0.353 0.000 0.995 354 T CA -0.275 61.759 62.100 -0.110 0.000 1.060 354 T CB 0.336 69.182 68.868 -0.036 0.000 0.967 354 T HN 0.159 nan 8.240 nan 0.000 0.476 355 Y N 0.784 121.127 120.300 0.072 0.000 2.576 355 Y HA 0.592 5.142 4.550 0.000 0.000 0.346 355 Y C -0.477 175.511 175.900 0.147 0.000 1.018 355 Y CA -1.418 56.726 58.100 0.074 0.000 1.050 355 Y CB 1.593 40.051 38.460 -0.003 0.000 1.280 355 Y HN 0.741 nan 8.280 nan 0.000 0.474 356 Y N 0.695 121.099 120.300 0.174 0.000 2.570 356 Y HA 0.904 5.454 4.550 0.001 0.000 0.345 356 Y C -1.834 174.133 175.900 0.111 0.000 1.014 356 Y CA -1.826 56.345 58.100 0.119 0.000 1.063 356 Y CB 1.289 39.794 38.460 0.074 0.000 1.272 356 Y HN 0.443 nan 8.280 nan 0.000 0.477 357 L N 0.238 121.538 121.223 0.129 0.000 2.409 357 L HA 0.787 5.128 4.340 0.001 0.000 0.255 357 L C -1.138 175.846 176.870 0.190 0.000 1.027 357 L CA -1.416 53.440 54.840 0.028 0.000 0.834 357 L CB 1.734 43.795 42.059 0.002 0.000 1.426 357 L HN 0.856 nan 8.230 nan 0.000 0.411 358 Q N 0.281 120.168 119.800 0.144 0.000 2.351 358 Q HA 0.896 5.236 4.340 0.001 0.000 0.273 358 Q C -1.330 174.736 176.000 0.109 0.000 1.077 358 Q CA -1.029 54.861 55.803 0.145 0.000 0.843 358 Q CB 2.711 31.528 28.738 0.133 0.000 1.367 358 Q HN 0.758 nan 8.270 nan 0.000 0.449 359 V N -0.137 119.845 119.914 0.114 0.000 2.808 359 V HA 0.884 5.004 4.120 0.001 0.000 0.308 359 V C -1.325 174.817 176.094 0.079 0.000 1.099 359 V CA -0.093 62.272 62.300 0.109 0.000 0.920 359 V CB 1.853 33.779 31.823 0.170 0.000 1.014 359 V HN 1.094 nan 8.190 nan 0.000 0.425 360 R N 3.426 123.961 120.500 0.059 0.000 2.265 360 R HA 0.791 5.131 4.340 0.001 0.000 0.314 360 R C 0.586 176.917 176.300 0.052 0.000 1.053 360 R CA 0.185 56.310 56.100 0.041 0.000 0.931 360 R CB 0.537 30.854 30.300 0.029 0.000 1.024 360 R HN 2.716 nan 8.270 nan 0.000 0.457 361 G N 1.345 110.172 108.800 0.046 0.000 3.367 361 G HA2 -0.116 3.844 3.960 0.001 0.000 0.686 361 G HA3 -0.116 3.844 3.960 0.001 0.000 0.686 361 G C 0.533 175.488 174.900 0.093 0.000 1.146 361 G CA 0.145 45.278 45.100 0.054 0.000 0.913 361 G HN 0.954 nan 8.290 nan 0.000 0.554 362 R N 0.982 121.527 120.500 0.076 0.000 2.094 362 R HA -0.147 4.194 4.340 0.001 0.000 0.239 362 R C 2.248 178.637 176.300 0.149 0.000 1.137 362 R CA 2.483 58.653 56.100 0.117 0.000 0.943 362 R CB -0.224 30.119 30.300 0.072 0.000 0.850 362 R HN 0.770 nan 8.270 nan 0.000 0.433 363 E N -0.199 120.055 120.200 0.090 0.000 2.106 363 E HA -0.154 4.197 4.350 0.001 0.000 0.192 363 E C 1.847 178.486 176.600 0.066 0.000 0.984 363 E CA 1.036 57.476 56.400 0.067 0.000 0.806 363 E CB -0.107 29.617 29.700 0.041 0.000 0.750 363 E HN 0.451 nan 8.360 nan 0.000 0.458 364 N N 0.780 119.527 118.700 0.078 0.000 2.120 364 N HA -0.172 4.569 4.740 0.001 0.000 0.188 364 N C 1.679 177.245 175.510 0.093 0.000 1.024 364 N CA 0.903 53.995 53.050 0.071 0.000 0.852 364 N CB -0.468 38.062 38.487 0.072 0.000 1.003 364 N HN 0.138 nan 8.380 nan 0.000 0.424 365 F N 2.346 122.302 119.950 0.010 0.000 2.102 365 F HA -0.112 4.415 4.527 0.000 0.000 0.298 365 F C 2.101 177.908 175.800 0.010 0.000 1.105 365 F CA 1.370 59.378 58.000 0.012 0.000 1.239 365 F CB -0.204 38.805 39.000 0.015 0.000 0.991 365 F HN 0.024 nan 8.300 nan 0.000 0.474 366 E N 0.475 120.662 120.200 -0.021 0.000 2.118 366 E HA -0.241 4.109 4.350 0.001 0.000 0.195 366 E C 2.351 178.856 176.600 -0.159 0.000 0.992 366 E CA 1.842 58.173 56.400 -0.116 0.000 0.804 366 E CB -0.336 29.371 29.700 0.011 0.000 0.741 366 E HN 0.505 nan 8.360 nan 0.000 0.458 367 I N 1.025 121.537 120.570 -0.096 0.000 2.202 367 I HA -0.169 4.002 4.170 0.001 0.000 0.242 367 I C 1.409 177.459 176.117 -0.112 0.000 1.091 367 I CA 0.432 61.685 61.300 -0.079 0.000 1.368 367 I CB -0.031 37.948 38.000 -0.035 0.000 1.058 367 I HN 0.009 nan 8.210 nan 0.000 0.410 371 L N 1.965 123.138 121.223 -0.084 0.000 2.093 371 L HA 0.025 4.365 4.340 0.001 0.000 0.208 371 L C 2.429 179.264 176.870 -0.059 0.000 1.085 371 L CA 1.721 56.522 54.840 -0.064 0.000 0.755 371 L CB -0.404 41.620 42.059 -0.057 0.000 0.904 371 L HN 0.257 nan 8.230 nan 0.000 0.435 372 K N 0.929 121.288 120.400 -0.069 0.000 2.057 372 K HA -0.251 4.070 4.320 0.001 0.000 0.206 372 K C 1.960 178.534 176.600 -0.042 0.000 1.050 372 K CA 1.708 57.965 56.287 -0.050 0.000 0.935 372 K CB -0.057 32.412 32.500 -0.052 0.000 0.715 372 K HN 0.267 nan 8.250 nan 0.000 0.439 373 E N 0.570 120.738 120.200 -0.054 0.000 2.070 373 E HA -0.204 4.146 4.350 0.001 0.000 0.197 373 E C 1.956 178.532 176.600 -0.039 0.000 1.004 373 E CA 1.961 58.335 56.400 -0.043 0.000 0.805 373 E CB -0.046 29.625 29.700 -0.048 0.000 0.744 373 E HN 0.523 nan 8.360 nan 0.000 0.451 374 S N -0.071 115.602 115.700 -0.046 0.000 2.395 374 S HA -0.064 4.407 4.470 0.001 0.000 0.225 374 S C 2.086 176.659 174.600 -0.046 0.000 1.027 374 S CA 0.470 58.641 58.200 -0.048 0.000 0.965 374 S CB -0.405 62.763 63.200 -0.054 0.000 0.812 374 S HN 0.264 nan 8.310 nan 0.000 0.482 375 L N 1.146 122.345 121.223 -0.040 0.000 2.083 375 L HA -0.070 4.270 4.340 0.001 0.000 0.209 375 L C 2.914 179.769 176.870 -0.025 0.000 1.083 375 L CA 1.734 56.554 54.840 -0.034 0.000 0.752 375 L CB -0.476 41.565 42.059 -0.030 0.000 0.899 375 L HN 0.410 nan 8.230 nan 0.000 0.433 376 E N -0.390 119.798 120.200 -0.020 0.000 2.076 376 E HA -0.026 4.325 4.350 0.001 0.000 0.190 376 E C 1.011 177.603 176.600 -0.014 0.000 0.979 376 E CA 0.113 56.507 56.400 -0.010 0.000 0.807 376 E CB 0.111 29.810 29.700 -0.002 0.000 0.761 376 E HN 0.302 nan 8.360 nan 0.000 0.454 380 L N 1.811 123.026 121.223 -0.013 0.000 2.591 380 L HA 0.331 4.671 4.340 0.001 0.000 0.228 380 L C 0.392 177.254 176.870 -0.013 0.000 1.133 380 L CA -0.048 54.786 54.840 -0.011 0.000 0.880 380 L CB 0.644 42.696 42.059 -0.011 0.000 1.033 380 L HN -0.015 nan 8.230 nan 0.000 0.450 381 V N 1.681 121.584 119.914 -0.019 0.000 2.385 381 V HA 0.215 4.335 4.120 0.001 0.000 0.269 381 V C -1.854 174.234 176.094 -0.011 0.000 1.043 381 V CA -1.496 60.792 62.300 -0.020 0.000 0.906 381 V CB 0.714 32.515 31.823 -0.037 0.000 0.995 381 V HN 0.061 nan 8.190 nan 0.000 0.467 382 P HA 0.009 nan 4.420 nan 0.000 0.261 382 P C 0.651 177.955 177.300 0.007 0.000 1.183 382 P CA 0.170 63.271 63.100 0.002 0.000 0.761 382 P CB 0.556 32.258 31.700 0.003 0.000 0.785 383 Q N 6.564 126.369 119.800 0.009 0.000 2.133 383 Q HA -0.186 4.154 4.340 0.001 0.000 0.208 383 Q C -0.841 175.173 176.000 0.024 0.000 0.991 383 Q CA 2.564 58.377 55.803 0.016 0.000 0.867 383 Q CB -1.729 27.017 28.738 0.014 0.000 0.911 383 Q HN 0.400 nan 8.270 nan 0.000 0.417 384 P HA -0.140 nan 4.420 nan 0.000 0.216 384 P C 0.869 178.190 177.300 0.034 0.000 1.150 384 P CA 1.187 64.301 63.100 0.023 0.000 0.837 384 P CB -0.105 31.605 31.700 0.017 0.000 0.786 385 L N -1.457 119.786 121.223 0.034 0.000 2.093 385 L HA -0.118 4.222 4.340 0.001 0.000 0.208 385 L C 2.343 179.263 176.870 0.083 0.000 1.085 385 L CA 1.158 56.026 54.840 0.047 0.000 0.755 385 L CB -1.172 40.904 42.059 0.028 0.000 0.904 385 L HN -0.130 nan 8.230 nan 0.000 0.435 386 V N 0.029 119.982 119.914 0.066 0.000 2.287 386 V HA -0.312 3.808 4.120 0.001 0.000 0.248 386 V C 2.154 178.333 176.094 0.142 0.000 1.053 386 V CA 2.037 64.397 62.300 0.100 0.000 1.027 386 V CB -0.546 31.309 31.823 0.052 0.000 0.646 386 V HN 0.450 nan 8.190 nan 0.000 0.447 387 D N -0.315 120.134 120.400 0.082 0.000 2.117 387 D HA -0.132 4.508 4.640 0.001 0.000 0.198 387 D C 2.405 178.736 176.300 0.051 0.000 0.982 387 D CA 1.699 55.734 54.000 0.058 0.000 0.828 387 D CB -0.325 40.496 40.800 0.034 0.000 0.967 387 D HN 0.457 nan 8.370 nan 0.000 0.464 388 S N -0.346 115.389 115.700 0.058 0.000 2.383 388 S HA -0.244 4.227 4.470 0.001 0.000 0.229 388 S C 2.083 176.716 174.600 0.055 0.000 1.030 388 S CA 0.897 59.125 58.200 0.046 0.000 1.002 388 S CB -0.432 62.798 63.200 0.051 0.000 0.829 388 S HN 0.337 nan 8.310 nan 0.000 0.467 389 Y N 2.039 122.337 120.300 -0.003 0.000 2.200 389 Y HA 0.032 4.582 4.550 0.001 0.000 0.290 389 Y C 2.375 178.273 175.900 -0.004 0.000 1.137 389 Y CA 1.743 59.841 58.100 -0.003 0.000 1.163 389 Y CB -0.309 38.148 38.460 -0.004 0.000 0.988 389 Y HN 0.207 nan 8.280 nan 0.000 0.518 390 R N -0.177 120.300 120.500 -0.039 0.000 2.115 390 R HA -0.178 4.162 4.340 0.001 0.000 0.230 390 R C 2.318 178.528 176.300 -0.150 0.000 1.111 390 R CA 1.499 57.532 56.100 -0.112 0.000 0.976 390 R CB -0.374 29.943 30.300 0.028 0.000 0.870 390 R HN 0.468 nan 8.270 nan 0.000 0.445 391 Q N 1.220 120.962 119.800 -0.097 0.000 2.119 391 Q HA -0.168 4.172 4.340 0.001 0.000 0.201 391 Q C 1.825 177.759 176.000 -0.111 0.000 0.972 391 Q CA 1.421 57.176 55.803 -0.080 0.000 0.847 391 Q CB 0.188 28.901 28.738 -0.042 0.000 0.903 391 Q HN 0.365 nan 8.270 nan 0.000 0.433 392 Q N -0.315 119.395 119.800 -0.150 0.000 2.291 392 Q HA -0.091 4.250 4.340 0.001 0.000 0.205 392 Q C 0.471 176.351 176.000 -0.200 0.000 0.970 392 Q CA 0.371 56.083 55.803 -0.152 0.000 0.876 392 Q CB 0.225 28.880 28.738 -0.138 0.000 0.935 392 Q HN 0.337 nan 8.270 nan 0.000 0.455 393 Q N 0.000 119.624 119.800 -0.293 0.000 2.315 393 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 393 Q CA 0.000 55.643 55.803 -0.266 0.000 1.022 393 Q CB 0.000 28.512 28.738 -0.378 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481