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 2wqi_1_A DATA FIRST_RESID 352 DATA SEQUENCE EDTYYLQVRG RENFEILMKL KESLELMELV PQPLVDSYRQ QQQLL 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 0.000 176.606 176.600 0.009 0.000 1.382 352 E CA 0.000 56.415 56.400 0.025 0.000 0.976 352 E CB 0.000 29.720 29.700 0.032 0.000 0.812 353 D N 0.799 121.212 120.400 0.021 0.000 2.329 353 D HA 0.366 5.003 4.640 -0.005 0.000 0.246 353 D C -0.231 175.968 176.300 -0.169 0.000 1.111 353 D CA 0.121 54.063 54.000 -0.096 0.000 0.941 353 D CB 0.831 41.528 40.800 -0.172 0.000 1.169 353 D HN 0.097 nan 8.370 nan 0.000 0.441 354 T N 1.297 115.667 114.554 -0.307 0.000 2.837 354 T HA 0.424 4.770 4.350 -0.005 0.000 0.285 354 T C -0.583 173.765 174.700 -0.587 0.000 0.984 354 T CA -0.259 61.643 62.100 -0.331 0.000 1.049 354 T CB 0.268 68.984 68.868 -0.254 0.000 0.947 354 T HN 0.127 nan 8.240 nan 0.000 0.472 355 Y N 0.861 120.956 120.300 -0.342 0.000 2.570 355 Y HA 0.594 5.140 4.550 -0.007 0.000 0.345 355 Y C -0.828 174.777 175.900 -0.491 0.000 1.014 355 Y CA -1.203 56.749 58.100 -0.248 0.000 1.063 355 Y CB 1.720 40.123 38.460 -0.096 0.000 1.272 355 Y HN 0.572 nan 8.280 nan 0.000 0.477 356 Y N 2.373 122.781 120.300 0.181 0.000 2.425 356 Y HA 0.658 5.205 4.550 -0.004 0.000 0.344 356 Y C -0.976 174.987 175.900 0.105 0.000 0.969 356 Y CA -1.288 56.880 58.100 0.113 0.000 1.052 356 Y CB 1.728 40.230 38.460 0.070 0.000 1.215 356 Y HN 0.379 nan 8.280 nan 0.000 0.451 357 L N -0.002 121.353 121.223 0.220 0.000 2.393 357 L HA 0.718 5.055 4.340 -0.005 0.000 0.260 357 L C -1.133 175.828 176.870 0.151 0.000 1.002 357 L CA -1.631 53.302 54.840 0.156 0.000 0.818 357 L CB 1.845 43.966 42.059 0.104 0.000 1.369 357 L HN 0.574 nan 8.230 nan 0.000 0.412 358 Q N 1.253 121.120 119.800 0.112 0.000 2.266 358 Q HA 0.824 5.160 4.340 -0.005 0.000 0.261 358 Q C -0.866 175.186 176.000 0.087 0.000 0.985 358 Q CA -1.098 54.758 55.803 0.089 0.000 0.873 358 Q CB 3.067 31.837 28.738 0.054 0.000 1.306 358 Q HN 0.761 nan 8.270 nan 0.000 0.447 359 V N -2.381 117.587 119.914 0.090 0.000 2.709 359 V HA 0.907 5.024 4.120 -0.005 0.000 0.308 359 V C -0.774 175.355 176.094 0.058 0.000 1.062 359 V CA -0.824 61.537 62.300 0.102 0.000 0.901 359 V CB 1.425 33.365 31.823 0.196 0.000 1.003 359 V HN 0.844 nan 8.190 nan 0.000 0.425 360 R N 2.402 122.931 120.500 0.048 0.000 2.229 360 R HA 0.872 5.209 4.340 -0.005 0.000 0.328 360 R C 0.622 176.947 176.300 0.042 0.000 1.009 360 R CA 0.020 56.136 56.100 0.028 0.000 0.864 360 R CB 0.552 30.864 30.300 0.019 0.000 1.085 360 R HN 2.899 nan 8.270 nan 0.000 0.453 361 G N 1.304 110.125 108.800 0.035 0.000 3.226 361 G HA2 -0.034 3.923 3.960 -0.005 0.000 0.685 361 G HA3 -0.034 3.923 3.960 -0.005 0.000 0.685 361 G C 0.282 175.236 174.900 0.090 0.000 1.207 361 G CA 0.104 45.234 45.100 0.049 0.000 0.877 361 G HN 0.948 nan 8.290 nan 0.000 0.585 362 R N 1.362 121.909 120.500 0.078 0.000 2.075 362 R HA 0.106 4.442 4.340 -0.005 0.000 0.232 362 R C 2.833 179.227 176.300 0.155 0.000 1.126 362 R CA 3.195 59.372 56.100 0.129 0.000 0.963 362 R CB -0.529 29.820 30.300 0.081 0.000 0.858 362 R HN 1.109 nan 8.270 nan 0.000 0.435 363 E N 0.911 121.167 120.200 0.092 0.000 2.058 363 E HA -0.209 4.138 4.350 -0.005 0.000 0.194 363 E C 1.750 178.391 176.600 0.068 0.000 0.997 363 E CA 1.718 58.158 56.400 0.067 0.000 0.801 363 E CB -0.976 28.749 29.700 0.042 0.000 0.746 363 E HN 0.528 nan 8.360 nan 0.000 0.450 364 N N -0.559 118.190 118.700 0.082 0.000 2.084 364 N HA -0.080 4.657 4.740 -0.005 0.000 0.190 364 N C 1.640 177.213 175.510 0.105 0.000 1.030 364 N CA 1.470 54.566 53.050 0.077 0.000 0.849 364 N CB -0.624 37.910 38.487 0.079 0.000 1.012 364 N HN 0.489 nan 8.380 nan 0.000 0.423 365 F N 2.376 122.330 119.950 0.008 0.000 2.126 365 F HA -0.144 4.381 4.527 -0.004 0.000 0.299 365 F C 2.084 177.888 175.800 0.007 0.000 1.096 365 F CA 1.479 59.485 58.000 0.009 0.000 1.255 365 F CB -0.236 38.771 39.000 0.012 0.000 0.997 365 F HN 0.081 nan 8.300 nan 0.000 0.479 366 E N 0.311 120.480 120.200 -0.052 0.000 2.110 366 E HA -0.204 4.143 4.350 -0.005 0.000 0.193 366 E C 2.374 178.878 176.600 -0.159 0.000 0.988 366 E CA 1.683 57.991 56.400 -0.154 0.000 0.804 366 E CB -0.316 29.378 29.700 -0.010 0.000 0.745 366 E HN 0.487 nan 8.360 nan 0.000 0.458 367 I N 1.132 121.650 120.570 -0.087 0.000 2.142 367 I HA -0.290 3.877 4.170 -0.005 0.000 0.240 367 I C 2.406 178.460 176.117 -0.104 0.000 1.078 367 I CA 1.092 62.348 61.300 -0.072 0.000 1.343 367 I CB -0.231 37.749 38.000 -0.033 0.000 1.046 367 I HN 0.075 nan 8.210 nan 0.000 0.405 368 L N -0.703 120.449 121.223 -0.118 0.000 2.083 368 L HA -0.240 4.097 4.340 -0.005 0.000 0.209 368 L C 2.601 179.357 176.870 -0.190 0.000 1.083 368 L CA 1.102 55.870 54.840 -0.121 0.000 0.752 368 L CB -0.433 41.583 42.059 -0.072 0.000 0.899 368 L HN 0.298 nan 8.230 nan 0.000 0.433 369 M N 0.090 119.484 119.600 -0.344 0.000 2.117 369 M HA -0.205 4.272 4.480 -0.005 0.000 0.262 369 M C 2.556 178.739 176.300 -0.194 0.000 1.065 369 M CA 1.763 56.853 55.300 -0.351 0.000 1.114 369 M CB -0.296 31.963 32.600 -0.568 0.000 1.361 369 M HN -0.018 nan 8.290 nan 0.000 0.408 370 K N -0.165 120.138 120.400 -0.161 0.000 2.057 370 K HA -0.074 4.243 4.320 -0.005 0.000 0.207 370 K C 1.880 178.430 176.600 -0.083 0.000 1.049 370 K CA 1.522 57.748 56.287 -0.103 0.000 0.931 370 K CB -1.000 31.451 32.500 -0.081 0.000 0.714 370 K HN 0.648 nan 8.250 nan 0.000 0.440 371 L N 0.786 121.960 121.223 -0.083 0.000 2.109 371 L HA 0.002 4.339 4.340 -0.005 0.000 0.207 371 L C 2.913 179.744 176.870 -0.065 0.000 1.086 371 L CA 1.933 56.734 54.840 -0.065 0.000 0.760 371 L CB -0.556 41.469 42.059 -0.056 0.000 0.910 371 L HN 0.347 nan 8.230 nan 0.000 0.437 372 K N 0.979 121.332 120.400 -0.078 0.000 2.057 372 K HA -0.272 4.045 4.320 -0.005 0.000 0.207 372 K C 1.975 178.539 176.600 -0.061 0.000 1.049 372 K CA 1.917 58.164 56.287 -0.067 0.000 0.931 372 K CB -0.090 32.364 32.500 -0.076 0.000 0.714 372 K HN 0.312 nan 8.250 nan 0.000 0.440 373 E N 0.655 120.814 120.200 -0.069 0.000 2.058 373 E HA -0.202 4.145 4.350 -0.005 0.000 0.194 373 E C 1.997 178.566 176.600 -0.052 0.000 0.997 373 E CA 1.947 58.313 56.400 -0.057 0.000 0.801 373 E CB -0.092 29.572 29.700 -0.060 0.000 0.746 373 E HN 0.527 nan 8.360 nan 0.000 0.450 374 S N 0.421 116.088 115.700 -0.056 0.000 2.368 374 S HA -0.150 4.317 4.470 -0.005 0.000 0.225 374 S C 2.119 176.685 174.600 -0.056 0.000 1.030 374 S CA 1.017 59.183 58.200 -0.057 0.000 0.999 374 S CB -0.594 62.572 63.200 -0.057 0.000 0.844 374 S HN 0.305 nan 8.310 nan 0.000 0.459 375 L N 1.142 122.334 121.223 -0.051 0.000 2.093 375 L HA -0.043 4.294 4.340 -0.005 0.000 0.208 375 L C 2.933 179.778 176.870 -0.041 0.000 1.085 375 L CA 1.590 56.402 54.840 -0.046 0.000 0.755 375 L CB -0.498 41.536 42.059 -0.042 0.000 0.904 375 L HN 0.422 nan 8.230 nan 0.000 0.435 376 E N -0.090 120.087 120.200 -0.040 0.000 2.076 376 E HA -0.117 4.230 4.350 -0.005 0.000 0.190 376 E C 2.329 178.908 176.600 -0.035 0.000 0.979 376 E CA 0.719 57.099 56.400 -0.033 0.000 0.807 376 E CB -0.008 29.674 29.700 -0.031 0.000 0.761 376 E HN 0.434 nan 8.360 nan 0.000 0.454 377 L N 1.361 122.560 121.223 -0.040 0.000 2.201 377 L HA -0.114 4.223 4.340 -0.005 0.000 0.212 377 L C 2.742 179.583 176.870 -0.048 0.000 1.105 377 L CA 0.714 55.530 54.840 -0.041 0.000 0.775 377 L CB -0.453 41.580 42.059 -0.043 0.000 0.913 377 L HN 0.291 nan 8.230 nan 0.000 0.440 378 M N -1.405 118.160 119.600 -0.058 0.000 2.358 378 M HA -0.140 4.337 4.480 -0.005 0.000 0.264 378 M C 1.595 177.863 176.300 -0.054 0.000 1.064 378 M CA 1.517 56.774 55.300 -0.071 0.000 1.093 378 M CB -0.579 31.968 32.600 -0.087 0.000 1.401 378 M HN -0.073 nan 8.290 nan 0.000 0.440 379 E N 1.478 121.654 120.200 -0.040 0.000 2.338 379 E HA 0.029 4.375 4.350 -0.005 0.000 0.197 379 E C 1.954 178.539 176.600 -0.025 0.000 1.007 379 E CA 1.016 57.399 56.400 -0.028 0.000 0.849 379 E CB -0.603 29.084 29.700 -0.022 0.000 0.774 379 E HN 0.759 nan 8.360 nan 0.000 0.506 380 L N -0.037 121.168 121.223 -0.029 0.000 2.567 380 L HA 0.167 4.504 4.340 -0.005 0.000 0.225 380 L C 0.611 177.465 176.870 -0.026 0.000 1.119 380 L CA -0.071 54.755 54.840 -0.024 0.000 0.871 380 L CB 0.266 42.311 42.059 -0.024 0.000 1.036 380 L HN 0.068 nan 8.230 nan 0.000 0.459 381 V N 1.750 121.644 119.914 -0.034 0.000 2.508 381 V HA 0.125 4.242 4.120 -0.005 0.000 0.281 381 V C -1.816 174.266 176.094 -0.021 0.000 1.041 381 V CA -1.345 60.935 62.300 -0.034 0.000 1.016 381 V CB 0.220 32.010 31.823 -0.054 0.000 0.984 381 V HN 0.057 nan 8.190 nan 0.000 0.478 382 P HA 0.019 nan 4.420 nan 0.000 0.264 382 P C 0.570 177.869 177.300 -0.000 0.000 1.183 382 P CA 0.060 63.157 63.100 -0.005 0.000 0.763 382 P CB 0.553 32.252 31.700 -0.002 0.000 0.807 383 Q N 5.739 125.540 119.800 0.002 0.000 2.135 383 Q HA -0.151 4.186 4.340 -0.005 0.000 0.204 383 Q C -0.842 175.168 176.000 0.017 0.000 0.981 383 Q CA 2.484 58.292 55.803 0.008 0.000 0.856 383 Q CB -1.832 26.911 28.738 0.008 0.000 0.902 383 Q HN 0.396 nan 8.270 nan 0.000 0.425 384 P HA -0.132 nan 4.420 nan 0.000 0.218 384 P C 0.776 178.093 177.300 0.029 0.000 1.148 384 P CA 1.152 64.264 63.100 0.019 0.000 0.822 384 P CB -0.069 31.639 31.700 0.014 0.000 0.784 385 L N -1.699 119.540 121.223 0.027 0.000 2.109 385 L HA -0.086 4.251 4.340 -0.005 0.000 0.207 385 L C 2.305 179.216 176.870 0.068 0.000 1.086 385 L CA 0.975 55.838 54.840 0.040 0.000 0.760 385 L CB -0.998 41.074 42.059 0.021 0.000 0.910 385 L HN -0.136 nan 8.230 nan 0.000 0.437 386 V N 0.041 119.984 119.914 0.049 0.000 2.295 386 V HA -0.286 3.831 4.120 -0.005 0.000 0.246 386 V C 2.156 178.327 176.094 0.128 0.000 1.049 386 V CA 1.916 64.261 62.300 0.074 0.000 1.024 386 V CB -0.521 31.320 31.823 0.030 0.000 0.648 386 V HN 0.422 nan 8.190 nan 0.000 0.447 387 D N 0.153 120.599 120.400 0.076 0.000 2.104 387 D HA -0.140 4.497 4.640 -0.005 0.000 0.194 387 D C 2.445 178.781 176.300 0.061 0.000 0.994 387 D CA 1.810 55.846 54.000 0.061 0.000 0.830 387 D CB -0.371 40.450 40.800 0.035 0.000 0.959 387 D HN 0.378 nan 8.370 nan 0.000 0.452 388 S N -0.179 115.559 115.700 0.064 0.000 2.368 388 S HA -0.192 4.275 4.470 -0.005 0.000 0.225 388 S C 1.847 176.485 174.600 0.063 0.000 1.030 388 S CA 0.796 59.026 58.200 0.051 0.000 0.999 388 S CB -0.469 62.760 63.200 0.050 0.000 0.844 388 S HN 0.378 nan 8.310 nan 0.000 0.459 389 Y N 2.639 122.936 120.300 -0.004 0.000 2.128 389 Y HA -0.180 4.370 4.550 -0.001 0.000 0.284 389 Y C 2.272 178.169 175.900 -0.005 0.000 1.154 389 Y CA 1.599 59.697 58.100 -0.005 0.000 1.149 389 Y CB -0.229 38.228 38.460 -0.005 0.000 0.976 389 Y HN 0.075 nan 8.280 nan 0.000 0.505 390 R N -0.018 120.478 120.500 -0.005 0.000 2.092 390 R HA -0.192 4.145 4.340 -0.005 0.000 0.231 390 R C 2.398 178.616 176.300 -0.138 0.000 1.119 390 R CA 1.490 57.529 56.100 -0.102 0.000 0.970 390 R CB -0.451 29.882 30.300 0.054 0.000 0.864 390 R HN 0.531 nan 8.270 nan 0.000 0.440 391 Q N 1.157 120.909 119.800 -0.079 0.000 2.061 391 Q HA -0.218 4.119 4.340 -0.005 0.000 0.204 391 Q C 2.024 177.963 176.000 -0.102 0.000 0.984 391 Q CA 1.614 57.377 55.803 -0.067 0.000 0.846 391 Q CB 0.130 28.849 28.738 -0.033 0.000 0.902 391 Q HN 0.418 nan 8.270 nan 0.000 0.421 392 Q N -0.602 119.114 119.800 -0.140 0.000 2.079 392 Q HA -0.174 4.163 4.340 -0.005 0.000 0.200 392 Q C 2.193 178.077 176.000 -0.194 0.000 0.974 392 Q CA 1.004 56.719 55.803 -0.147 0.000 0.840 392 Q CB 0.004 28.658 28.738 -0.140 0.000 0.898 392 Q HN 0.417 nan 8.270 nan 0.000 0.430 393 Q N 0.264 119.870 119.800 -0.324 0.000 2.170 393 Q HA -0.148 4.189 4.340 -0.005 0.000 0.203 393 Q C 2.146 178.050 176.000 -0.159 0.000 0.976 393 Q CA 1.120 56.745 55.803 -0.296 0.000 0.858 393 Q CB -0.300 28.170 28.738 -0.446 0.000 0.907 393 Q HN 0.362 nan 8.270 nan 0.000 0.433 394 Q N 0.258 119.979 119.800 -0.131 0.000 2.124 394 Q HA -0.063 4.274 4.340 -0.005 0.000 0.202 394 Q C 2.396 178.357 176.000 -0.064 0.000 0.977 394 Q CA 1.008 56.764 55.803 -0.079 0.000 0.850 394 Q CB -0.417 28.284 28.738 -0.062 0.000 0.901 394 Q HN 0.516 nan 8.270 nan 0.000 0.429 395 L N -0.744 120.438 121.223 -0.069 0.000 2.179 395 L HA 0.103 4.440 4.340 -0.005 0.000 0.208 395 L C 1.328 178.169 176.870 -0.050 0.000 1.096 395 L CA 0.402 55.211 54.840 -0.052 0.000 0.779 395 L CB -0.280 41.750 42.059 -0.048 0.000 0.922 395 L HN 0.207 nan 8.230 nan 0.000 0.443 396 L N 0.000 121.184 121.223 -0.065 0.000 2.949 396 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 396 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 396 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502