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 2wqj_1_C DATA FIRST_RESID 349 DATA SEQUENCE GSDEDTYYLQ VRGRENFEIL MKLKESLELM ELV 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 349 G HA2 0.000 nan 3.960 nan 0.000 0.244 349 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 349 G C 0.000 174.718 174.900 -0.304 0.000 0.946 349 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 350 S N -0.226 115.289 115.700 -0.308 0.000 2.387 350 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 350 S C 1.925 176.459 174.600 -0.110 0.000 1.035 350 S CA 1.951 60.010 58.200 -0.236 0.000 1.014 350 S CB -0.192 62.981 63.200 -0.045 0.000 0.836 350 S HN 0.637 nan 8.310 nan 0.000 0.466 351 D N 1.154 121.508 120.400 -0.075 0.000 2.133 351 D HA -0.080 4.560 4.640 -0.000 0.000 0.195 351 D C 1.838 178.113 176.300 -0.042 0.000 0.997 351 D CA 1.213 55.188 54.000 -0.041 0.000 0.840 351 D CB -0.257 40.526 40.800 -0.028 0.000 0.947 351 D HN 0.412 nan 8.370 nan 0.000 0.452 352 E N -0.133 120.028 120.200 -0.064 0.000 2.463 352 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 352 E C 0.335 176.893 176.600 -0.069 0.000 1.041 352 E CA 0.388 56.758 56.400 -0.050 0.000 0.879 352 E CB -0.085 29.594 29.700 -0.034 0.000 0.997 352 E HN 0.310 nan 8.360 nan 0.000 0.478 353 D N 0.662 120.999 120.400 -0.104 0.000 2.981 353 D HA -0.162 4.478 4.640 -0.000 0.000 0.223 353 D C -0.277 175.942 176.300 -0.135 0.000 1.151 353 D CA 1.464 55.423 54.000 -0.069 0.000 0.827 353 D CB -1.563 39.247 40.800 0.018 0.000 1.101 353 D HN 0.586 nan 8.370 nan 0.000 0.426 354 T N -1.766 112.585 114.554 -0.338 0.000 2.829 354 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 354 T C -0.308 174.008 174.700 -0.639 0.000 0.999 354 T CA -0.715 61.178 62.100 -0.345 0.000 0.983 354 T CB 1.498 70.219 68.868 -0.246 0.000 0.968 354 T HN 0.097 nan 8.240 nan 0.000 0.446 355 Y N 0.734 120.859 120.300 -0.290 0.000 2.524 355 Y HA 0.603 5.153 4.550 -0.000 0.000 0.344 355 Y C -0.875 174.774 175.900 -0.418 0.000 1.012 355 Y CA -1.388 56.595 58.100 -0.195 0.000 1.068 355 Y CB 2.026 40.435 38.460 -0.085 0.000 1.249 355 Y HN 0.673 nan 8.280 nan 0.000 0.468 356 Y N 2.326 122.721 120.300 0.157 0.000 2.326 356 Y HA 0.448 4.998 4.550 -0.000 0.000 0.331 356 Y C -0.885 175.077 175.900 0.104 0.000 0.962 356 Y CA -0.861 57.302 58.100 0.105 0.000 1.167 356 Y CB 1.532 40.026 38.460 0.057 0.000 1.148 356 Y HN 0.402 nan 8.280 nan 0.000 0.463 357 L N 4.493 125.837 121.223 0.201 0.000 2.260 357 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 357 L C -0.006 176.956 176.870 0.154 0.000 1.057 357 L CA -0.226 54.705 54.840 0.151 0.000 0.811 357 L CB 0.979 43.105 42.059 0.112 0.000 1.184 357 L HN 0.647 nan 8.230 nan 0.000 0.429 358 Q N 3.505 123.374 119.800 0.116 0.000 2.313 358 Q HA 0.440 4.780 4.340 -0.000 0.000 0.266 358 Q C -1.491 174.557 176.000 0.080 0.000 0.989 358 Q CA -0.187 55.663 55.803 0.079 0.000 0.890 358 Q CB 0.846 29.615 28.738 0.051 0.000 1.200 358 Q HN 0.597 nan 8.270 nan 0.000 0.396 359 V N 5.173 125.130 119.914 0.071 0.000 2.569 359 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 359 V C -0.471 175.650 176.094 0.044 0.000 1.044 359 V CA -0.802 61.552 62.300 0.090 0.000 0.874 359 V CB 1.686 33.628 31.823 0.198 0.000 1.002 359 V HN 0.772 nan 8.190 nan 0.000 0.424 360 R N 3.174 123.698 120.500 0.040 0.000 2.221 360 R HA 0.636 4.976 4.340 -0.000 0.000 0.327 360 R C 0.214 176.537 176.300 0.039 0.000 1.033 360 R CA 0.737 56.849 56.100 0.021 0.000 0.887 360 R CB 1.089 31.398 30.300 0.016 0.000 1.057 360 R HN 1.280 nan 8.270 nan 0.000 0.455 361 G N 3.570 112.389 108.800 0.031 0.000 3.225 361 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 361 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 361 G C 0.191 175.150 174.900 0.098 0.000 1.105 361 G CA -0.178 44.952 45.100 0.051 0.000 0.831 361 G HN 0.767 nan 8.290 nan 0.000 0.578 362 R N 1.037 121.592 120.500 0.091 0.000 2.105 362 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 362 R C 2.228 178.628 176.300 0.167 0.000 1.135 362 R CA 2.141 58.335 56.100 0.157 0.000 0.967 362 R CB -0.172 30.192 30.300 0.106 0.000 0.861 362 R HN 0.802 nan 8.270 nan 0.000 0.442 363 E N 0.312 120.572 120.200 0.100 0.000 2.023 363 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 363 E C 1.466 178.107 176.600 0.069 0.000 1.003 363 E CA 1.636 58.077 56.400 0.069 0.000 0.809 363 E CB -0.114 29.613 29.700 0.045 0.000 0.755 363 E HN 0.332 nan 8.360 nan 0.000 0.449 364 N N 0.131 118.880 118.700 0.082 0.000 2.166 364 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 364 N C 1.590 177.163 175.510 0.105 0.000 1.019 364 N CA 1.006 54.101 53.050 0.075 0.000 0.856 364 N CB -0.650 37.881 38.487 0.074 0.000 0.993 364 N HN 0.231 nan 8.380 nan 0.000 0.426 365 F N 2.216 122.174 119.950 0.013 0.000 2.095 365 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 365 F C 2.056 177.865 175.800 0.014 0.000 1.104 365 F CA 1.532 59.542 58.000 0.017 0.000 1.232 365 F CB -0.299 38.712 39.000 0.019 0.000 0.987 365 F HN 0.070 nan 8.300 nan 0.000 0.475 366 E N 0.258 120.386 120.200 -0.121 0.000 2.106 366 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 366 E C 2.398 178.894 176.600 -0.173 0.000 0.984 366 E CA 1.531 57.799 56.400 -0.220 0.000 0.806 366 E CB -0.269 29.399 29.700 -0.054 0.000 0.750 366 E HN 0.487 nan 8.360 nan 0.000 0.458 367 I N 1.030 121.547 120.570 -0.089 0.000 2.179 367 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 367 I C 2.331 178.394 176.117 -0.090 0.000 1.088 367 I CA 1.123 62.383 61.300 -0.066 0.000 1.357 367 I CB -0.191 37.793 38.000 -0.027 0.000 1.051 367 I HN 0.094 nan 8.210 nan 0.000 0.409 368 L N -0.501 120.662 121.223 -0.101 0.000 2.141 368 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 368 L C 2.601 179.383 176.870 -0.147 0.000 1.094 368 L CA 1.146 55.931 54.840 -0.091 0.000 0.763 368 L CB -0.365 41.673 42.059 -0.035 0.000 0.908 368 L HN 0.283 nan 8.230 nan 0.000 0.437 369 M N -0.784 118.651 119.600 -0.275 0.000 2.117 369 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 369 M C 2.288 178.498 176.300 -0.151 0.000 1.065 369 M CA 1.520 56.662 55.300 -0.263 0.000 1.114 369 M CB -0.189 32.164 32.600 -0.411 0.000 1.361 369 M HN 0.088 nan 8.290 nan 0.000 0.408 370 K N 0.640 120.961 120.400 -0.131 0.000 2.026 370 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 370 K C 1.876 178.438 176.600 -0.063 0.000 1.048 370 K CA 1.323 57.561 56.287 -0.082 0.000 0.929 370 K CB -0.824 31.635 32.500 -0.067 0.000 0.713 370 K HN 0.402 nan 8.250 nan 0.000 0.439 371 L N 1.031 122.217 121.223 -0.061 0.000 2.046 371 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 371 L C 2.724 179.568 176.870 -0.043 0.000 1.077 371 L CA 1.245 56.059 54.840 -0.044 0.000 0.747 371 L CB -0.467 41.570 42.059 -0.038 0.000 0.896 371 L HN 0.214 nan 8.230 nan 0.000 0.432 372 K N 0.762 121.131 120.400 -0.052 0.000 2.026 372 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 372 K C 1.918 178.495 176.600 -0.039 0.000 1.048 372 K CA 1.722 57.983 56.287 -0.044 0.000 0.929 372 K CB 0.024 32.494 32.500 -0.049 0.000 0.713 372 K HN 0.323 nan 8.250 nan 0.000 0.439 373 E N 0.012 120.185 120.200 -0.045 0.000 2.110 373 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 373 E C 2.067 178.650 176.600 -0.029 0.000 0.988 373 E CA 1.424 57.803 56.400 -0.036 0.000 0.804 373 E CB 0.043 29.719 29.700 -0.040 0.000 0.745 373 E HN 0.226 nan 8.360 nan 0.000 0.458 374 S N 0.873 116.555 115.700 -0.030 0.000 2.356 374 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 374 S C 1.970 176.557 174.600 -0.021 0.000 1.032 374 S CA 0.771 58.956 58.200 -0.024 0.000 1.005 374 S CB -0.204 62.982 63.200 -0.025 0.000 0.867 374 S HN 0.191 nan 8.310 nan 0.000 0.449 375 L N 1.131 122.340 121.223 -0.023 0.000 2.012 375 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 375 L C 2.593 179.452 176.870 -0.018 0.000 1.073 375 L CA 1.488 56.315 54.840 -0.021 0.000 0.748 375 L CB -0.496 41.548 42.059 -0.023 0.000 0.891 375 L HN 0.370 nan 8.230 nan 0.000 0.431 376 E N -0.219 119.970 120.200 -0.019 0.000 2.077 376 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 376 E C 2.315 178.907 176.600 -0.013 0.000 0.989 376 E CA 0.990 57.380 56.400 -0.015 0.000 0.800 376 E CB -0.070 29.620 29.700 -0.015 0.000 0.746 376 E HN 0.434 nan 8.360 nan 0.000 0.452 377 L N 0.180 121.395 121.223 -0.014 0.000 2.046 377 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 377 L C 2.543 179.407 176.870 -0.011 0.000 1.077 377 L CA 1.087 55.919 54.840 -0.012 0.000 0.747 377 L CB -0.310 41.741 42.059 -0.013 0.000 0.896 377 L HN 0.231 nan 8.230 nan 0.000 0.432 378 M N -0.831 118.761 119.600 -0.013 0.000 2.213 378 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 378 M C 1.870 178.164 176.300 -0.011 0.000 1.062 378 M CA 1.660 56.953 55.300 -0.012 0.000 1.105 378 M CB -0.322 32.271 32.600 -0.013 0.000 1.385 378 M HN 0.206 nan 8.290 nan 0.000 0.417 379 E N 0.225 120.418 120.200 -0.011 0.000 2.435 379 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 379 E C -0.005 176.590 176.600 -0.008 0.000 1.029 379 E CA 0.070 56.465 56.400 -0.010 0.000 0.865 379 E CB 0.073 29.767 29.700 -0.011 0.000 0.833 379 E HN 0.440 nan 8.360 nan 0.000 0.510 380 L N 1.691 122.909 121.223 -0.008 0.000 2.407 380 L HA 0.325 4.665 4.340 -0.000 0.000 0.282 380 L C 0.123 176.990 176.870 -0.006 0.000 1.110 380 L CA -0.111 54.726 54.840 -0.006 0.000 0.863 380 L CB 0.084 42.140 42.059 -0.006 0.000 1.207 380 L HN -0.027 nan 8.230 nan 0.000 0.454 381 V N 0.000 119.911 119.914 -0.005 0.000 2.409 381 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 381 V CA 0.000 nan 62.300 nan 0.000 1.235 381 V CB 0.000 nan 31.823 nan 0.000 1.184 381 V HN 0.000 nan 8.190 nan 0.000 0.556