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_K DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILXKLK ESLELXELVP QPLVDSYRQQ 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.234 176.300 -0.110 0.000 2.045 353 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 353 D CB 0.000 40.648 40.800 -0.253 0.000 0.688 354 T N 0.984 115.391 114.554 -0.246 0.000 2.867 354 T HA 0.639 4.989 4.350 0.000 0.000 0.282 354 T C -1.097 173.406 174.700 -0.329 0.000 1.000 354 T CA -0.232 61.791 62.100 -0.129 0.000 1.042 354 T CB 0.346 69.186 68.868 -0.047 0.000 0.973 354 T HN 0.177 nan 8.240 nan 0.000 0.465 355 Y N 1.206 121.535 120.300 0.050 0.000 2.545 355 Y HA 0.573 5.124 4.550 0.000 0.000 0.348 355 Y C -0.425 175.534 175.900 0.099 0.000 1.002 355 Y CA -1.422 56.699 58.100 0.035 0.000 1.039 355 Y CB 1.568 40.015 38.460 -0.022 0.000 1.271 355 Y HN 0.739 nan 8.280 nan 0.000 0.467 356 Y N 1.360 121.764 120.300 0.174 0.000 2.524 356 Y HA 0.893 5.443 4.550 0.000 0.000 0.344 356 Y C -1.703 174.261 175.900 0.107 0.000 1.012 356 Y CA -1.714 56.455 58.100 0.115 0.000 1.068 356 Y CB 1.482 39.984 38.460 0.071 0.000 1.249 356 Y HN 0.470 nan 8.280 nan 0.000 0.468 357 L N 0.659 122.036 121.223 0.257 0.000 2.409 357 L HA 0.573 4.913 4.340 0.000 0.000 0.262 357 L C -0.996 176.035 176.870 0.269 0.000 0.992 357 L CA -1.283 53.647 54.840 0.151 0.000 0.817 357 L CB 2.161 44.255 42.059 0.060 0.000 1.350 357 L HN 0.873 nan 8.230 nan 0.000 0.411 358 Q N 1.390 121.317 119.800 0.212 0.000 2.235 358 Q HA 0.745 5.085 4.340 0.000 0.000 0.250 358 Q C -1.515 174.554 176.000 0.114 0.000 0.909 358 Q CA -0.675 55.225 55.803 0.161 0.000 0.910 358 Q CB 2.231 31.055 28.738 0.142 0.000 1.223 358 Q HN 0.869 nan 8.270 nan 0.000 0.432 359 V N 2.265 122.240 119.914 0.103 0.000 2.808 359 V HA 0.557 4.677 4.120 0.000 0.000 0.308 359 V C -1.533 174.604 176.094 0.071 0.000 1.099 359 V CA -0.663 61.699 62.300 0.103 0.000 0.920 359 V CB 2.117 34.040 31.823 0.167 0.000 1.014 359 V HN 0.720 nan 8.190 nan 0.000 0.425 360 R N 4.012 124.547 120.500 0.059 0.000 2.265 360 R HA 0.795 5.135 4.340 0.000 0.000 0.319 360 R C 0.201 176.532 176.300 0.052 0.000 1.006 360 R CA 0.464 56.588 56.100 0.039 0.000 0.880 360 R CB 0.405 30.722 30.300 0.029 0.000 1.077 360 R HN 2.843 nan 8.270 nan 0.000 0.454 361 G N 3.123 111.951 108.800 0.047 0.000 3.367 361 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 361 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 361 G C 0.305 175.265 174.900 0.100 0.000 1.146 361 G CA 0.023 45.158 45.100 0.058 0.000 0.913 361 G HN 0.763 nan 8.290 nan 0.000 0.554 362 R N 1.031 121.585 120.500 0.089 0.000 2.096 362 R HA -0.109 4.232 4.340 0.000 0.000 0.235 362 R C 2.179 178.582 176.300 0.172 0.000 1.127 362 R CA 2.456 58.641 56.100 0.141 0.000 0.968 362 R CB -0.076 30.280 30.300 0.093 0.000 0.861 362 R HN 0.634 nan 8.270 nan 0.000 0.440 363 E N 0.459 120.720 120.200 0.102 0.000 2.072 363 E HA -0.092 4.258 4.350 0.000 0.000 0.190 363 E C 1.628 178.265 176.600 0.062 0.000 0.982 363 E CA 1.080 57.521 56.400 0.069 0.000 0.803 363 E CB -0.374 29.352 29.700 0.043 0.000 0.755 363 E HN 0.345 nan 8.360 nan 0.000 0.453 364 N N 0.499 119.246 118.700 0.078 0.000 2.069 364 N HA -0.172 4.568 4.740 0.000 0.000 0.191 364 N C 1.567 177.137 175.510 0.100 0.000 1.031 364 N CA 1.112 54.206 53.050 0.074 0.000 0.852 364 N CB -0.522 38.012 38.487 0.079 0.000 1.018 364 N HN 0.237 nan 8.380 nan 0.000 0.423 365 F N 1.909 121.867 119.950 0.013 0.000 2.234 365 F HA -0.038 4.489 4.527 0.000 0.000 0.299 365 F C 2.017 177.824 175.800 0.013 0.000 1.087 365 F CA 1.165 59.174 58.000 0.015 0.000 1.340 365 F CB -0.127 38.883 39.000 0.017 0.000 1.031 365 F HN 0.027 nan 8.300 nan 0.000 0.500 366 E N 0.259 120.385 120.200 -0.122 0.000 2.106 366 E HA -0.164 4.186 4.350 0.000 0.000 0.192 366 E C 2.319 178.802 176.600 -0.195 0.000 0.984 366 E CA 1.210 57.480 56.400 -0.218 0.000 0.806 366 E CB -0.074 29.604 29.700 -0.036 0.000 0.750 366 E HN 0.388 nan 8.360 nan 0.000 0.458 367 I N 1.175 121.680 120.570 -0.109 0.000 2.252 367 I HA -0.133 4.037 4.170 0.000 0.000 0.245 367 I C 1.548 177.596 176.117 -0.114 0.000 1.102 367 I CA 0.833 62.083 61.300 -0.084 0.000 1.385 367 I CB -0.813 37.163 38.000 -0.040 0.000 1.064 367 I HN 0.073 nan 8.210 nan 0.000 0.414 371 L N 2.472 123.653 121.223 -0.070 0.000 2.093 371 L HA -0.027 4.313 4.340 0.000 0.000 0.208 371 L C 2.561 179.404 176.870 -0.045 0.000 1.085 371 L CA 1.341 56.151 54.840 -0.051 0.000 0.755 371 L CB -0.408 41.624 42.059 -0.044 0.000 0.904 371 L HN 0.225 nan 8.230 nan 0.000 0.435 372 K N 1.018 121.387 120.400 -0.052 0.000 2.009 372 K HA -0.281 4.039 4.320 0.000 0.000 0.210 372 K C 2.011 178.593 176.600 -0.029 0.000 1.049 372 K CA 2.011 58.278 56.287 -0.033 0.000 0.929 372 K CB -0.141 32.340 32.500 -0.030 0.000 0.714 372 K HN 0.274 nan 8.250 nan 0.000 0.440 373 E N 0.498 120.674 120.200 -0.041 0.000 2.070 373 E HA -0.227 4.124 4.350 0.000 0.000 0.197 373 E C 1.953 178.534 176.600 -0.031 0.000 1.004 373 E CA 2.030 58.410 56.400 -0.033 0.000 0.805 373 E CB -0.130 29.546 29.700 -0.040 0.000 0.744 373 E HN 0.512 nan 8.360 nan 0.000 0.451 374 S N 0.083 115.761 115.700 -0.037 0.000 2.383 374 S HA -0.106 4.364 4.470 0.000 0.000 0.227 374 S C 2.097 176.674 174.600 -0.039 0.000 1.026 374 S CA 0.836 59.012 58.200 -0.040 0.000 0.981 374 S CB -0.450 62.724 63.200 -0.043 0.000 0.818 374 S HN 0.312 nan 8.310 nan 0.000 0.472 375 L N 0.955 122.159 121.223 -0.032 0.000 2.093 375 L HA 0.015 4.355 4.340 0.000 0.000 0.208 375 L C 2.910 179.768 176.870 -0.020 0.000 1.085 375 L CA 1.472 56.296 54.840 -0.027 0.000 0.755 375 L CB -0.443 41.603 42.059 -0.021 0.000 0.904 375 L HN 0.392 nan 8.230 nan 0.000 0.435 376 E N -0.189 120.002 120.200 -0.014 0.000 2.051 376 E HA -0.021 4.329 4.350 0.000 0.000 0.189 376 E C 1.033 177.625 176.600 -0.013 0.000 0.979 376 E CA 0.101 56.497 56.400 -0.006 0.000 0.803 376 E CB 0.089 29.791 29.700 0.002 0.000 0.761 376 E HN 0.284 nan 8.360 nan 0.000 0.451 380 L N 1.393 122.605 121.223 -0.019 0.000 2.313 380 L HA 0.115 4.456 4.340 0.000 0.000 0.214 380 L C 0.777 177.636 176.870 -0.019 0.000 1.119 380 L CA 0.465 55.296 54.840 -0.016 0.000 0.809 380 L CB 0.170 42.220 42.059 -0.016 0.000 0.933 380 L HN -0.114 nan 8.230 nan 0.000 0.449 381 V N 1.432 121.330 119.914 -0.028 0.000 2.521 381 V HA 0.087 4.207 4.120 0.000 0.000 0.286 381 V C -1.831 174.252 176.094 -0.018 0.000 1.034 381 V CA -1.308 60.975 62.300 -0.029 0.000 1.045 381 V CB 0.005 31.798 31.823 -0.051 0.000 0.974 381 V HN 0.069 nan 8.190 nan 0.000 0.480 382 P HA 0.087 nan 4.420 nan 0.000 0.266 382 P C 0.528 177.828 177.300 0.001 0.000 1.195 382 P CA -0.112 62.986 63.100 -0.003 0.000 0.768 382 P CB 0.617 32.317 31.700 -0.000 0.000 0.838 383 Q N 5.275 125.078 119.800 0.004 0.000 2.096 383 Q HA -0.154 4.187 4.340 0.000 0.000 0.204 383 Q C -0.810 175.200 176.000 0.018 0.000 0.982 383 Q CA 2.539 58.348 55.803 0.010 0.000 0.850 383 Q CB -1.889 26.855 28.738 0.010 0.000 0.901 383 Q HN 0.396 nan 8.270 nan 0.000 0.422 384 P HA -0.173 nan 4.420 nan 0.000 0.216 384 P C 0.828 178.147 177.300 0.031 0.000 1.150 384 P CA 1.266 64.378 63.100 0.021 0.000 0.843 384 P CB -0.131 31.578 31.700 0.016 0.000 0.787 385 L N -1.742 119.497 121.223 0.028 0.000 2.141 385 L HA -0.106 4.234 4.340 0.000 0.000 0.209 385 L C 2.329 179.238 176.870 0.065 0.000 1.094 385 L CA 1.087 55.951 54.840 0.039 0.000 0.763 385 L CB -0.981 41.089 42.059 0.018 0.000 0.908 385 L HN -0.110 nan 8.230 nan 0.000 0.437 386 V N -0.037 119.904 119.914 0.045 0.000 2.358 386 V HA -0.242 3.878 4.120 0.000 0.000 0.246 386 V C 2.081 178.249 176.094 0.123 0.000 1.047 386 V CA 1.830 64.169 62.300 0.064 0.000 1.035 386 V CB -0.415 31.422 31.823 0.023 0.000 0.658 386 V HN 0.401 nan 8.190 nan 0.000 0.452 387 D N -0.343 120.104 120.400 0.078 0.000 2.097 387 D HA -0.144 4.496 4.640 0.000 0.000 0.197 387 D C 2.384 178.724 176.300 0.067 0.000 0.984 387 D CA 1.697 55.736 54.000 0.065 0.000 0.826 387 D CB -0.509 40.313 40.800 0.038 0.000 0.973 387 D HN 0.374 nan 8.370 nan 0.000 0.460 388 S N -0.529 115.212 115.700 0.068 0.000 2.365 388 S HA -0.268 4.202 4.470 0.000 0.000 0.225 388 S C 2.086 176.729 174.600 0.073 0.000 1.039 388 S CA 1.261 59.495 58.200 0.057 0.000 1.033 388 S CB -0.566 62.668 63.200 0.057 0.000 0.887 388 S HN 0.419 nan 8.310 nan 0.000 0.447 389 Y N 1.581 121.880 120.300 -0.002 0.000 2.242 389 Y HA -0.021 4.529 4.550 0.000 0.000 0.291 389 Y C 2.350 178.248 175.900 -0.003 0.000 1.137 389 Y CA 1.744 59.842 58.100 -0.003 0.000 1.181 389 Y CB -0.277 38.182 38.460 -0.003 0.000 0.989 389 Y HN 0.186 nan 8.280 nan 0.000 0.527 390 R N 0.120 120.652 120.500 0.052 0.000 2.062 390 R HA -0.207 4.133 4.340 0.000 0.000 0.231 390 R C 2.514 178.747 176.300 -0.111 0.000 1.136 390 R CA 1.821 57.895 56.100 -0.043 0.000 0.948 390 R CB -0.505 29.838 30.300 0.073 0.000 0.845 390 R HN 0.500 nan 8.270 nan 0.000 0.430 391 Q N 0.951 120.715 119.800 -0.059 0.000 2.096 391 Q HA -0.279 4.062 4.340 0.000 0.000 0.204 391 Q C 1.977 177.923 176.000 -0.092 0.000 0.982 391 Q CA 1.762 57.530 55.803 -0.058 0.000 0.850 391 Q CB 0.028 28.749 28.738 -0.028 0.000 0.901 391 Q HN 0.313 nan 8.270 nan 0.000 0.422 392 Q N -0.446 119.284 119.800 -0.118 0.000 2.197 392 Q HA -0.217 4.123 4.340 0.000 0.000 0.207 392 Q C 2.150 178.042 176.000 -0.180 0.000 0.984 392 Q CA 1.776 57.497 55.803 -0.136 0.000 0.869 392 Q CB 0.118 28.771 28.738 -0.141 0.000 0.906 392 Q HN 0.420 nan 8.270 nan 0.000 0.426 393 Q N -0.241 119.404 119.800 -0.258 0.000 2.079 393 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 393 Q C 0.629 176.555 176.000 -0.125 0.000 0.974 393 Q CA 0.952 56.618 55.803 -0.228 0.000 0.840 393 Q CB -0.071 28.506 28.738 -0.269 0.000 0.898 393 Q HN 0.384 nan 8.270 nan 0.000 0.430 394 Q N 0.000 119.740 119.800 -0.099 0.000 2.315 394 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 394 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 394 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481