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_Y DATA FIRST_RESID 352 DATA SEQUENCE EDTYYLQVRG RENFEILMKL KESLEL 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 0.000 176.625 176.600 0.042 0.000 1.382 352 E CA 0.000 56.422 56.400 0.036 0.000 0.976 352 E CB 0.000 29.714 29.700 0.023 0.000 0.812 353 D N 1.338 121.782 120.400 0.072 0.000 2.382 353 D HA 0.379 5.019 4.640 0.000 0.000 0.240 353 D C -0.111 176.210 176.300 0.034 0.000 1.146 353 D CA 0.614 54.631 54.000 0.028 0.000 0.897 353 D CB 1.458 42.264 40.800 0.011 0.000 1.197 353 D HN 0.240 nan 8.370 nan 0.000 0.432 354 T N 1.849 116.338 114.554 -0.108 0.000 2.795 354 T HA 0.376 4.726 4.350 0.000 0.000 0.282 354 T C -0.476 174.042 174.700 -0.305 0.000 0.980 354 T CA -0.341 61.684 62.100 -0.126 0.000 1.012 354 T CB 0.328 69.124 68.868 -0.119 0.000 0.936 354 T HN 0.118 nan 8.240 nan 0.000 0.457 355 Y N 0.993 121.144 120.300 -0.248 0.000 2.562 355 Y HA 0.561 5.111 4.550 0.000 0.000 0.343 355 Y C -0.712 174.913 175.900 -0.459 0.000 1.025 355 Y CA -1.269 56.713 58.100 -0.197 0.000 1.082 355 Y CB 1.515 39.921 38.460 -0.090 0.000 1.264 355 Y HN 0.567 nan 8.280 nan 0.000 0.478 356 Y N 2.159 122.563 120.300 0.174 0.000 2.331 356 Y HA 0.455 5.005 4.550 0.000 0.000 0.334 356 Y C -0.860 175.115 175.900 0.125 0.000 0.960 356 Y CA -0.910 57.264 58.100 0.124 0.000 1.130 356 Y CB 1.564 40.067 38.460 0.072 0.000 1.164 356 Y HN 0.376 nan 8.280 nan 0.000 0.458 357 L N 4.588 125.942 121.223 0.219 0.000 2.255 357 L HA 0.387 4.727 4.340 0.000 0.000 0.289 357 L C -0.123 176.849 176.870 0.169 0.000 1.046 357 L CA -0.362 54.575 54.840 0.161 0.000 0.816 357 L CB 1.018 43.143 42.059 0.110 0.000 1.197 357 L HN 0.676 nan 8.230 nan 0.000 0.427 358 Q N 3.643 123.522 119.800 0.131 0.000 2.297 358 Q HA 0.464 4.804 4.340 0.000 0.000 0.267 358 Q C -1.470 174.585 176.000 0.091 0.000 1.006 358 Q CA -0.238 55.623 55.803 0.097 0.000 0.896 358 Q CB 0.844 29.622 28.738 0.065 0.000 1.186 358 Q HN 0.620 nan 8.270 nan 0.000 0.392 359 V N 5.233 125.202 119.914 0.091 0.000 2.531 359 V HA 0.395 4.515 4.120 0.000 0.000 0.301 359 V C -0.438 175.691 176.094 0.060 0.000 1.034 359 V CA -0.809 61.555 62.300 0.106 0.000 0.865 359 V CB 1.689 33.642 31.823 0.218 0.000 0.995 359 V HN 0.776 nan 8.190 nan 0.000 0.424 360 R N 3.343 123.874 120.500 0.051 0.000 2.202 360 R HA 0.612 4.952 4.340 0.000 0.000 0.334 360 R C 0.202 176.528 176.300 0.044 0.000 1.036 360 R CA 0.720 56.839 56.100 0.031 0.000 0.878 360 R CB 0.773 31.088 30.300 0.024 0.000 1.067 360 R HN 1.248 nan 8.270 nan 0.000 0.457 361 G N 3.327 112.147 108.800 0.034 0.000 3.225 361 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 361 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 361 G C -0.079 174.874 174.900 0.089 0.000 1.105 361 G CA -0.160 44.968 45.100 0.048 0.000 0.831 361 G HN 0.708 nan 8.290 nan 0.000 0.578 362 R N 1.284 121.830 120.500 0.077 0.000 2.081 362 R HA -0.044 4.296 4.340 0.000 0.000 0.235 362 R C 2.126 178.524 176.300 0.163 0.000 1.131 362 R CA 2.661 58.839 56.100 0.131 0.000 0.960 362 R CB -0.455 29.893 30.300 0.081 0.000 0.856 362 R HN 0.747 nan 8.270 nan 0.000 0.436 363 E N -0.291 119.968 120.200 0.098 0.000 2.058 363 E HA -0.190 4.160 4.350 0.000 0.000 0.194 363 E C 1.476 178.120 176.600 0.074 0.000 0.997 363 E CA 1.492 57.935 56.400 0.072 0.000 0.801 363 E CB -0.084 29.644 29.700 0.046 0.000 0.746 363 E HN 0.374 nan 8.360 nan 0.000 0.450 364 N N 0.120 118.871 118.700 0.086 0.000 2.120 364 N HA -0.182 4.558 4.740 0.000 0.000 0.188 364 N C 1.573 177.153 175.510 0.116 0.000 1.024 364 N CA 0.902 54.002 53.050 0.083 0.000 0.852 364 N CB -0.557 37.979 38.487 0.081 0.000 1.003 364 N HN 0.164 nan 8.380 nan 0.000 0.424 365 F N 2.317 122.275 119.950 0.013 0.000 2.095 365 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 365 F C 2.063 177.871 175.800 0.013 0.000 1.104 365 F CA 1.552 59.562 58.000 0.016 0.000 1.232 365 F CB -0.261 38.751 39.000 0.019 0.000 0.987 365 F HN 0.096 nan 8.300 nan 0.000 0.475 366 E N 0.282 120.461 120.200 -0.035 0.000 2.072 366 E HA -0.196 4.154 4.350 0.000 0.000 0.191 366 E C 2.403 178.923 176.600 -0.134 0.000 0.985 366 E CA 1.655 57.972 56.400 -0.139 0.000 0.801 366 E CB -0.341 29.357 29.700 -0.004 0.000 0.750 366 E HN 0.482 nan 8.360 nan 0.000 0.452 367 I N 1.180 121.711 120.570 -0.065 0.000 2.179 367 I HA -0.293 3.877 4.170 0.000 0.000 0.242 367 I C 2.406 178.473 176.117 -0.082 0.000 1.088 367 I CA 1.126 62.393 61.300 -0.055 0.000 1.357 367 I CB -0.204 37.784 38.000 -0.020 0.000 1.051 367 I HN 0.069 nan 8.210 nan 0.000 0.409 368 L N -0.702 120.465 121.223 -0.093 0.000 2.131 368 L HA -0.229 4.111 4.340 0.000 0.000 0.210 368 L C 2.574 179.347 176.870 -0.162 0.000 1.092 368 L CA 1.020 55.801 54.840 -0.099 0.000 0.759 368 L CB -0.402 41.625 42.059 -0.053 0.000 0.903 368 L HN 0.302 nan 8.230 nan 0.000 0.435 369 M N 0.187 119.615 119.600 -0.287 0.000 2.065 369 M HA -0.233 4.247 4.480 0.000 0.000 0.259 369 M C 2.189 178.390 176.300 -0.165 0.000 1.069 369 M CA 1.948 57.070 55.300 -0.297 0.000 1.110 369 M CB -0.144 32.189 32.600 -0.445 0.000 1.328 369 M HN -0.051 nan 8.290 nan 0.000 0.405 370 K N -0.404 119.916 120.400 -0.134 0.000 2.097 370 K HA -0.109 4.211 4.320 0.000 0.000 0.206 370 K C 1.894 178.453 176.600 -0.068 0.000 1.049 370 K CA 1.437 57.673 56.287 -0.085 0.000 0.933 370 K CB -0.398 32.062 32.500 -0.066 0.000 0.717 370 K HN 0.366 nan 8.250 nan 0.000 0.442 371 L N 1.103 122.285 121.223 -0.069 0.000 2.093 371 L HA -0.173 4.167 4.340 0.000 0.000 0.208 371 L C 2.585 179.422 176.870 -0.054 0.000 1.085 371 L CA 1.186 55.995 54.840 -0.053 0.000 0.755 371 L CB -0.316 41.715 42.059 -0.047 0.000 0.904 371 L HN 0.164 nan 8.230 nan 0.000 0.435 372 K N 0.557 120.917 120.400 -0.067 0.000 2.063 372 K HA -0.238 4.082 4.320 0.000 0.000 0.208 372 K C 1.892 178.461 176.600 -0.052 0.000 1.048 372 K CA 1.714 57.964 56.287 -0.061 0.000 0.928 372 K CB 0.006 32.463 32.500 -0.073 0.000 0.713 372 K HN 0.304 nan 8.250 nan 0.000 0.442 373 E N 0.122 120.288 120.200 -0.056 0.000 2.038 373 E HA -0.174 4.176 4.350 0.000 0.000 0.195 373 E C 2.094 178.673 176.600 -0.035 0.000 1.000 373 E CA 1.842 58.216 56.400 -0.044 0.000 0.803 373 E CB -0.033 29.640 29.700 -0.046 0.000 0.750 373 E HN 0.270 nan 8.360 nan 0.000 0.448 374 S N 0.981 116.659 115.700 -0.036 0.000 2.359 374 S HA -0.167 4.303 4.470 0.000 0.000 0.224 374 S C 2.018 176.601 174.600 -0.028 0.000 1.035 374 S CA 0.910 59.093 58.200 -0.029 0.000 1.018 374 S CB -0.296 62.887 63.200 -0.028 0.000 0.876 374 S HN 0.198 nan 8.310 nan 0.000 0.448 375 L N 1.585 122.789 121.223 -0.032 0.000 2.127 375 L HA -0.126 4.214 4.340 0.000 0.000 0.211 375 L C 2.418 179.271 176.870 -0.027 0.000 1.089 375 L CA 0.997 55.819 54.840 -0.030 0.000 0.757 375 L CB -0.602 41.435 42.059 -0.036 0.000 0.899 375 L HN 0.258 nan 8.230 nan 0.000 0.434 376 E N 0.324 120.508 120.200 -0.027 0.000 2.331 376 E HA -0.094 4.256 4.350 0.000 0.000 0.199 376 E C 0.761 177.350 176.600 -0.019 0.000 1.008 376 E CA 0.755 57.141 56.400 -0.023 0.000 0.843 376 E CB -0.185 29.501 29.700 -0.023 0.000 0.761 376 E HN 0.469 nan 8.360 nan 0.000 0.507 377 L N 0.000 121.212 121.223 -0.019 0.000 2.949 377 L HA 0.000 4.340 4.340 0.000 0.000 0.249 377 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 377 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 377 L HN 0.000 nan 8.230 nan 0.000 0.502