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_2 DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMEL 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 0.000 176.222 176.300 -0.129 0.000 2.045 353 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 353 D CB 0.000 40.751 40.800 -0.083 0.000 0.688 354 T N 1.402 115.757 114.554 -0.333 0.000 2.807 354 T HA 0.658 5.009 4.350 0.001 0.000 0.279 354 T C -0.975 173.378 174.700 -0.578 0.000 0.993 354 T CA -0.374 61.539 62.100 -0.312 0.000 0.970 354 T CB 0.518 69.247 68.868 -0.231 0.000 0.950 354 T HN 0.133 nan 8.240 nan 0.000 0.441 355 Y N 0.826 120.965 120.300 -0.268 0.000 2.570 355 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 355 Y C -0.861 174.780 175.900 -0.432 0.000 1.014 355 Y CA -1.333 56.645 58.100 -0.202 0.000 1.063 355 Y CB 1.486 39.897 38.460 -0.081 0.000 1.272 355 Y HN 0.564 nan 8.280 nan 0.000 0.477 356 Y N 2.022 122.424 120.300 0.170 0.000 2.326 356 Y HA 0.450 5.001 4.550 0.001 0.000 0.331 356 Y C -0.813 175.151 175.900 0.106 0.000 0.962 356 Y CA -0.858 57.308 58.100 0.110 0.000 1.167 356 Y CB 1.505 40.003 38.460 0.063 0.000 1.148 356 Y HN 0.385 nan 8.280 nan 0.000 0.463 357 L N 4.681 126.022 121.223 0.196 0.000 2.260 357 L HA 0.369 4.710 4.340 0.001 0.000 0.289 357 L C -0.096 176.860 176.870 0.143 0.000 1.057 357 L CA -0.340 54.585 54.840 0.141 0.000 0.811 357 L CB 1.087 43.205 42.059 0.098 0.000 1.184 357 L HN 0.674 nan 8.230 nan 0.000 0.429 358 Q N 4.023 123.888 119.800 0.109 0.000 2.296 358 Q HA 0.482 4.823 4.340 0.001 0.000 0.262 358 Q C -1.571 174.474 176.000 0.075 0.000 0.981 358 Q CA -0.426 55.424 55.803 0.079 0.000 0.905 358 Q CB 0.970 29.741 28.738 0.054 0.000 1.186 358 Q HN 0.619 nan 8.270 nan 0.000 0.399 359 V N 3.163 123.121 119.914 0.074 0.000 2.483 359 V HA 0.579 4.700 4.120 0.001 0.000 0.297 359 V C 0.073 176.196 176.094 0.049 0.000 1.027 359 V CA -0.657 61.697 62.300 0.089 0.000 0.855 359 V CB 1.196 33.131 31.823 0.187 0.000 0.995 359 V HN 0.866 nan 8.190 nan 0.000 0.424 360 R N 2.394 122.919 120.500 0.042 0.000 2.265 360 R HA 0.775 5.116 4.340 0.001 0.000 0.314 360 R C 0.636 176.959 176.300 0.040 0.000 1.053 360 R CA 0.125 56.240 56.100 0.025 0.000 0.931 360 R CB 0.732 31.044 30.300 0.018 0.000 1.024 360 R HN 2.391 nan 8.270 nan 0.000 0.457 361 G N 1.204 110.023 108.800 0.032 0.000 3.225 361 G HA2 -0.129 3.831 3.960 0.001 0.000 0.686 361 G HA3 -0.129 3.831 3.960 0.001 0.000 0.686 361 G C 0.490 175.442 174.900 0.086 0.000 1.105 361 G CA 0.113 45.241 45.100 0.047 0.000 0.831 361 G HN 0.918 nan 8.290 nan 0.000 0.578 362 R N 0.771 121.318 120.500 0.079 0.000 2.096 362 R HA -0.072 4.269 4.340 0.001 0.000 0.235 362 R C 2.248 178.644 176.300 0.161 0.000 1.127 362 R CA 1.914 58.094 56.100 0.133 0.000 0.968 362 R CB -0.142 30.212 30.300 0.089 0.000 0.861 362 R HN 0.754 nan 8.270 nan 0.000 0.440 363 E N 0.221 120.480 120.200 0.097 0.000 2.031 363 E HA -0.203 4.147 4.350 0.001 0.000 0.193 363 E C 1.347 177.988 176.600 0.069 0.000 0.994 363 E CA 1.372 57.814 56.400 0.069 0.000 0.800 363 E CB -0.005 29.721 29.700 0.044 0.000 0.752 363 E HN 0.352 nan 8.360 nan 0.000 0.447 364 N N 0.345 119.094 118.700 0.082 0.000 2.166 364 N HA -0.164 4.577 4.740 0.001 0.000 0.186 364 N C 1.602 177.173 175.510 0.101 0.000 1.019 364 N CA 0.952 54.046 53.050 0.074 0.000 0.856 364 N CB -0.651 37.880 38.487 0.073 0.000 0.993 364 N HN 0.219 nan 8.380 nan 0.000 0.426 365 F N 2.052 122.009 119.950 0.011 0.000 2.102 365 F HA -0.115 4.413 4.527 0.001 0.000 0.298 365 F C 2.047 177.854 175.800 0.012 0.000 1.105 365 F CA 1.454 59.463 58.000 0.014 0.000 1.239 365 F CB -0.269 38.741 39.000 0.017 0.000 0.991 365 F HN 0.041 nan 8.300 nan 0.000 0.474 366 E N 0.327 120.450 120.200 -0.129 0.000 2.150 366 E HA -0.162 4.189 4.350 0.001 0.000 0.193 366 E C 2.355 178.843 176.600 -0.186 0.000 0.985 366 E CA 1.398 57.660 56.400 -0.231 0.000 0.814 366 E CB -0.188 29.485 29.700 -0.045 0.000 0.752 366 E HN 0.494 nan 8.360 nan 0.000 0.466 367 I N 0.919 121.428 120.570 -0.102 0.000 2.113 367 I HA -0.310 3.860 4.170 0.001 0.000 0.238 367 I C 2.284 178.338 176.117 -0.105 0.000 1.070 367 I CA 1.107 62.361 61.300 -0.077 0.000 1.332 367 I CB -0.268 37.711 38.000 -0.034 0.000 1.044 367 I HN 0.119 nan 8.210 nan 0.000 0.402 368 L N -0.467 120.690 121.223 -0.111 0.000 2.013 368 L HA -0.283 4.058 4.340 0.001 0.000 0.212 368 L C 2.753 179.519 176.870 -0.173 0.000 1.073 368 L CA 1.283 56.058 54.840 -0.109 0.000 0.753 368 L CB -0.637 41.385 42.059 -0.062 0.000 0.890 368 L HN 0.328 nan 8.230 nan 0.000 0.432 369 M N -0.261 119.139 119.600 -0.333 0.000 2.080 369 M HA -0.188 4.293 4.480 0.001 0.000 0.260 369 M C 2.400 178.583 176.300 -0.195 0.000 1.068 369 M CA 1.776 56.866 55.300 -0.351 0.000 1.109 369 M CB -0.753 31.472 32.600 -0.626 0.000 1.342 369 M HN 0.179 nan 8.290 nan 0.000 0.405 370 K N 0.196 120.496 120.400 -0.168 0.000 2.063 370 K HA -0.153 4.168 4.320 0.001 0.000 0.208 370 K C 2.011 178.565 176.600 -0.077 0.000 1.048 370 K CA 1.123 57.350 56.287 -0.101 0.000 0.928 370 K CB -1.237 31.215 32.500 -0.080 0.000 0.713 370 K HN 0.277 nan 8.250 nan 0.000 0.442 371 L N 1.867 123.044 121.223 -0.077 0.000 2.017 371 L HA -0.160 4.180 4.340 0.001 0.000 0.208 371 L C 2.456 179.296 176.870 -0.051 0.000 1.073 371 L CA 1.908 56.715 54.840 -0.055 0.000 0.745 371 L CB -0.421 41.608 42.059 -0.050 0.000 0.894 371 L HN 0.100 nan 8.230 nan 0.000 0.432 372 K N -0.926 119.438 120.400 -0.061 0.000 2.057 372 K HA -0.176 4.145 4.320 0.001 0.000 0.207 372 K C 1.983 178.559 176.600 -0.041 0.000 1.049 372 K CA 1.466 57.724 56.287 -0.048 0.000 0.931 372 K CB -0.069 32.400 32.500 -0.052 0.000 0.714 372 K HN 0.354 nan 8.250 nan 0.000 0.440 373 E N 0.470 120.640 120.200 -0.050 0.000 2.077 373 E HA -0.141 4.210 4.350 0.001 0.000 0.193 373 E C 2.134 178.716 176.600 -0.029 0.000 0.989 373 E CA 1.126 57.504 56.400 -0.037 0.000 0.800 373 E CB -0.219 29.456 29.700 -0.043 0.000 0.746 373 E HN 0.251 nan 8.360 nan 0.000 0.452 374 S N 1.287 116.968 115.700 -0.032 0.000 2.359 374 S HA -0.135 4.336 4.470 0.001 0.000 0.224 374 S C 2.161 176.748 174.600 -0.021 0.000 1.035 374 S CA 0.846 59.031 58.200 -0.025 0.000 1.018 374 S CB -0.306 62.878 63.200 -0.027 0.000 0.876 374 S HN 0.180 nan 8.310 nan 0.000 0.448 375 L N 1.121 122.331 121.223 -0.022 0.000 2.012 375 L HA -0.188 4.153 4.340 0.001 0.000 0.210 375 L C 2.598 179.459 176.870 -0.015 0.000 1.073 375 L CA 1.474 56.303 54.840 -0.018 0.000 0.748 375 L CB -0.543 41.504 42.059 -0.020 0.000 0.891 375 L HN 0.363 nan 8.230 nan 0.000 0.431 376 E N -0.330 119.860 120.200 -0.016 0.000 2.051 376 E HA -0.243 4.108 4.350 0.001 0.000 0.192 376 E C 1.225 177.819 176.600 -0.010 0.000 0.991 376 E CA 0.822 57.215 56.400 -0.012 0.000 0.799 376 E CB -0.140 29.553 29.700 -0.011 0.000 0.748 376 E HN 0.133 nan 8.360 nan 0.000 0.449 377 L N 0.723 121.939 121.223 -0.011 0.000 2.974 377 L HA 0.098 4.439 4.340 0.001 0.000 0.250 377 L C 0.519 177.384 176.870 -0.009 0.000 1.376 377 L CA 1.017 55.852 54.840 -0.010 0.000 1.170 377 L CB -0.300 41.753 42.059 -0.011 0.000 1.577 377 L HN 0.162 nan 8.230 nan 0.000 0.429 378 M N -1.976 117.618 119.600 -0.009 0.000 2.749 378 M HA 0.039 4.519 4.480 0.001 0.000 0.479 378 M C 0.344 176.640 176.300 -0.007 0.000 1.231 378 M CA 0.111 55.407 55.300 -0.008 0.000 0.974 378 M CB 0.382 32.976 32.600 -0.010 0.000 2.119 378 M HN 0.225 nan 8.290 nan 0.000 0.717 379 E N 0.010 120.206 120.200 -0.007 0.000 3.303 379 E HA -0.182 4.169 4.350 0.001 0.000 0.309 379 E C -0.213 176.383 176.600 -0.006 0.000 1.470 379 E CA 2.516 58.913 56.400 -0.005 0.000 1.869 379 E CB -0.965 28.732 29.700 -0.004 0.000 1.914 379 E HN 0.850 nan 8.360 nan 0.000 0.498 380 L N 0.000 121.220 121.223 -0.005 0.000 2.949 380 L HA 0.000 4.341 4.340 0.001 0.000 0.249 380 L CA 0.000 nan 54.840 nan 0.000 0.813 380 L CB 0.000 nan 42.059 nan 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502