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 2j10_5_A DATA FIRST_RESID 326 DATA SEQUENCE EYFFLKIRGR ERFEMFRELN EALELKDAQA G 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 326 E HA 0.000 4.078 4.350 -0.453 0.000 0.291 326 E C 0.000 176.064 176.600 -0.894 0.000 1.382 326 E CA 0.000 56.041 56.400 -0.598 0.000 0.976 326 E CB 0.000 29.290 29.700 -0.683 0.000 0.812 327 Y N 2.912 122.783 120.300 -0.713 0.000 2.594 327 Y HA 0.122 4.410 4.550 -0.437 0.000 0.342 327 Y C -0.701 174.640 175.900 -0.932 0.000 1.010 327 Y CA -0.807 56.891 58.100 -0.670 0.000 1.270 327 Y CB -0.034 38.093 38.460 -0.555 0.000 1.125 327 Y HN 0.310 8.381 8.280 -0.348 0.000 0.513 328 F N 3.475 123.247 119.950 -0.297 0.000 2.468 328 F HA -0.019 4.354 4.527 -0.257 0.000 0.356 328 F C 0.329 176.026 175.800 -0.172 0.000 1.167 328 F CA -0.086 57.771 58.000 -0.237 0.000 1.135 328 F CB -0.696 38.229 39.000 -0.125 0.000 1.197 328 F HN 0.291 8.446 8.300 -0.242 0.000 0.569 329 F N 4.966 125.030 119.950 0.189 0.000 2.545 329 F HA -0.095 4.525 4.527 0.155 0.000 0.348 329 F C 0.193 176.075 175.800 0.136 0.000 1.163 329 F CA 0.809 58.897 58.000 0.146 0.000 1.331 329 F CB 0.385 39.444 39.000 0.099 0.000 1.138 329 F HN 0.120 8.221 8.300 -0.332 0.000 0.602 330 L N 2.042 123.461 121.223 0.327 0.000 2.614 330 L HA 0.160 4.613 4.340 0.190 0.000 0.264 330 L C -1.723 175.271 176.870 0.207 0.000 0.940 330 L CA -0.328 54.640 54.840 0.213 0.000 0.903 330 L CB 2.080 44.228 42.059 0.148 0.000 1.306 330 L HN -0.041 8.413 8.230 0.374 0.000 0.410 331 K N 6.779 127.276 120.400 0.162 0.000 2.281 331 K HA 0.348 4.767 4.320 0.166 0.000 0.272 331 K C -0.884 175.800 176.600 0.140 0.000 1.048 331 K CA -0.569 55.802 56.287 0.141 0.000 0.898 331 K CB 0.195 32.750 32.500 0.091 0.000 1.128 331 K HN 0.168 8.503 8.250 0.142 0.000 0.460 332 I N 3.685 124.365 120.570 0.183 0.000 2.530 332 I HA 0.106 4.364 4.170 0.147 0.000 0.297 332 I C -0.050 176.144 176.117 0.129 0.000 1.011 332 I CA -0.662 60.748 61.300 0.185 0.000 1.107 332 I CB 2.084 40.263 38.000 0.298 0.000 1.285 332 I HN 0.189 8.532 8.210 0.221 0.000 0.436 333 R N 4.349 124.905 120.500 0.094 0.000 2.721 333 R HA 0.115 4.468 4.340 0.022 0.000 0.296 333 R C -0.252 176.077 176.300 0.048 0.000 1.174 333 R CA -0.273 55.856 56.100 0.048 0.000 1.129 333 R CB -0.097 30.224 30.300 0.035 0.000 1.316 333 R HN 0.176 8.506 8.270 0.100 0.000 0.571 334 G N -0.313 108.539 108.800 0.087 0.000 2.533 334 G HA2 0.242 4.260 3.960 0.097 0.000 0.310 334 G HA3 0.242 4.228 3.960 0.044 0.000 0.310 334 G C -0.870 174.072 174.900 0.070 0.000 1.266 334 G CA -1.055 44.089 45.100 0.075 0.000 0.967 334 G HN -0.205 8.066 8.290 0.134 0.100 0.493 335 R N 6.245 126.755 120.500 0.016 0.000 2.075 335 R HA -0.313 4.003 4.340 -0.039 0.000 0.232 335 R C 1.090 177.416 176.300 0.045 0.000 1.126 335 R CA 3.383 59.485 56.100 0.002 0.000 0.963 335 R CB 0.223 30.507 30.300 -0.026 0.000 0.858 335 R HN 0.550 8.823 8.270 0.005 0.000 0.435 336 E N -1.220 118.983 120.200 0.006 0.000 2.028 336 E HA -0.222 4.117 4.350 -0.019 0.000 0.190 336 E C 2.125 178.653 176.600 -0.120 0.000 0.984 336 E CA 2.854 59.235 56.400 -0.032 0.000 0.800 336 E CB -0.439 29.241 29.700 -0.034 0.000 0.758 336 E HN 0.324 8.686 8.360 0.003 0.000 0.448 337 R N -1.871 118.538 120.500 -0.151 0.000 2.105 337 R HA -0.324 3.702 4.340 -0.523 0.000 0.239 337 R C 2.243 178.043 176.300 -0.832 0.000 1.135 337 R CA 3.218 59.054 56.100 -0.439 0.000 0.967 337 R CB -0.361 29.859 30.300 -0.133 0.000 0.861 337 R HN 0.084 8.317 8.270 -0.062 0.000 0.442 338 F N -0.050 119.669 119.950 -0.384 0.000 2.102 338 F HA -0.342 4.142 4.527 -0.071 0.000 0.298 338 F C 1.401 177.070 175.800 -0.218 0.000 1.105 338 F CA 3.408 61.291 58.000 -0.196 0.000 1.239 338 F CB 0.010 39.001 39.000 -0.016 0.000 0.991 338 F HN -0.208 8.019 8.300 0.069 0.114 0.474 339 E N -0.555 119.679 120.200 0.058 0.000 2.171 339 E HA -0.490 3.907 4.350 0.079 0.000 0.197 339 E C 2.316 178.799 176.600 -0.194 0.000 0.997 339 E CA 3.351 59.745 56.400 -0.009 0.000 0.810 339 E CB -0.425 29.299 29.700 0.040 0.000 0.738 339 E HN -0.561 7.895 8.360 0.161 0.000 0.467 340 M N 0.166 119.556 119.600 -0.349 0.000 2.064 340 M HA -0.373 4.004 4.480 -0.171 0.000 0.260 340 M C 1.906 178.080 176.300 -0.210 0.000 1.073 340 M CA 4.424 59.533 55.300 -0.319 0.000 1.124 340 M CB 0.319 32.655 32.600 -0.441 0.000 1.326 340 M HN -0.615 7.297 8.290 -0.436 0.117 0.410 341 F N -3.139 116.730 119.950 -0.135 0.000 2.216 341 F HA -0.480 3.981 4.527 -0.110 0.000 0.300 341 F C 2.246 177.904 175.800 -0.237 0.000 1.085 341 F CA 2.331 60.231 58.000 -0.167 0.000 1.326 341 F CB -0.632 38.267 39.000 -0.170 0.000 1.027 341 F HN -0.450 7.117 8.300 -1.222 0.000 0.497 342 R N -0.341 120.000 120.500 -0.266 0.000 2.092 342 R HA -0.361 3.813 4.340 -0.277 0.000 0.231 342 R C 2.068 178.303 176.300 -0.108 0.000 1.119 342 R CA 3.818 59.742 56.100 -0.293 0.000 0.970 342 R CB -0.357 29.672 30.300 -0.450 0.000 0.864 342 R HN 0.518 8.338 8.270 -0.402 0.209 0.440 343 E N -0.538 119.613 120.200 -0.082 0.000 2.158 343 E HA -0.227 4.110 4.350 -0.023 0.000 0.191 343 E C 2.661 179.253 176.600 -0.012 0.000 0.982 343 E CA 2.723 59.102 56.400 -0.034 0.000 0.823 343 E CB -0.011 29.670 29.700 -0.031 0.000 0.766 343 E HN -0.415 7.785 8.360 -0.116 0.091 0.468 344 L N -0.964 120.260 121.223 0.002 0.000 2.156 344 L HA -0.268 4.082 4.340 0.016 0.000 0.208 344 L C 1.617 178.496 176.870 0.014 0.000 1.095 344 L CA 2.917 57.772 54.840 0.024 0.000 0.770 344 L CB 0.139 42.240 42.059 0.070 0.000 0.914 344 L HN 0.356 8.500 8.230 -0.002 0.085 0.439 345 N N -0.890 117.814 118.700 0.008 0.000 2.171 345 N HA -0.323 4.419 4.740 0.002 0.000 0.184 345 N C 1.862 177.375 175.510 0.005 0.000 1.021 345 N CA 3.727 56.779 53.050 0.003 0.000 0.854 345 N CB 0.193 38.679 38.487 -0.001 0.000 0.994 345 N HN 0.060 8.232 8.380 0.001 0.209 0.426 346 E N -0.182 120.020 120.200 0.004 0.000 2.152 346 E HA -0.231 4.130 4.350 0.017 0.000 0.192 346 E C 1.619 178.224 176.600 0.008 0.000 0.983 346 E CA 2.641 59.047 56.400 0.010 0.000 0.818 346 E CB 0.005 29.712 29.700 0.011 0.000 0.758 346 E HN -0.544 7.812 8.360 -0.005 0.000 0.467 347 A N -0.289 122.533 122.820 0.005 0.000 1.970 347 A HA -0.089 4.234 4.320 0.005 0.000 0.216 347 A C 2.133 179.719 177.584 0.002 0.000 1.170 347 A CA 2.840 54.880 52.037 0.004 0.000 0.645 347 A CB -0.512 18.490 19.000 0.003 0.000 0.816 347 A HN -0.291 7.841 8.150 0.003 0.020 0.447 348 L N -2.460 118.764 121.223 0.001 0.000 2.179 348 L HA -0.230 4.107 4.340 -0.004 0.000 0.208 348 L C 2.406 179.273 176.870 -0.004 0.000 1.096 348 L CA 2.904 57.742 54.840 -0.004 0.000 0.779 348 L CB -0.811 41.243 42.059 -0.008 0.000 0.922 348 L HN -0.221 7.922 8.230 0.002 0.089 0.443 349 E N -1.063 119.137 120.200 0.000 0.000 2.158 349 E HA -0.259 4.090 4.350 -0.003 0.000 0.191 349 E C 2.499 179.102 176.600 0.005 0.000 0.982 349 E CA 2.876 59.278 56.400 0.003 0.000 0.823 349 E CB 0.056 29.764 29.700 0.012 0.000 0.766 349 E HN -0.517 7.825 8.360 0.003 0.020 0.468 350 L N -1.975 119.252 121.223 0.006 0.000 2.131 350 L HA -0.128 4.217 4.340 0.008 0.000 0.206 350 L C 1.982 178.854 176.870 0.003 0.000 1.087 350 L CA 2.512 57.355 54.840 0.006 0.000 0.767 350 L CB -0.353 41.711 42.059 0.007 0.000 0.917 350 L HN -0.513 7.720 8.230 0.006 0.000 0.441 351 K N -1.451 118.949 120.400 0.001 0.000 2.228 351 K HA -0.219 4.101 4.320 0.000 0.000 0.202 351 K C 2.110 178.709 176.600 -0.002 0.000 1.051 351 K CA 2.567 58.853 56.287 -0.001 0.000 0.960 351 K CB -0.696 31.803 32.500 -0.002 0.000 0.743 351 K HN -0.272 7.978 8.250 0.001 0.000 0.458 352 D N -0.511 119.887 120.400 -0.004 0.000 2.194 352 D HA -0.115 4.521 4.640 -0.007 0.000 0.204 352 D C 1.381 177.679 176.300 -0.004 0.000 0.964 352 D CA 2.292 56.289 54.000 -0.006 0.000 0.846 352 D CB 0.038 40.831 40.800 -0.010 0.000 0.962 352 D HN -0.448 7.898 8.370 -0.003 0.022 0.490 353 A N -1.367 121.453 122.820 -0.001 0.000 1.970 353 A HA -0.032 4.288 4.320 0.001 0.000 0.216 353 A C 2.211 179.796 177.584 0.002 0.000 1.170 353 A CA 2.610 54.648 52.037 0.002 0.000 0.645 353 A CB -0.376 18.627 19.000 0.005 0.000 0.816 353 A HN -0.592 7.558 8.150 0.000 0.000 0.447 354 Q N -2.410 117.391 119.800 0.001 0.000 2.187 354 Q HA -0.196 4.145 4.340 0.002 0.000 0.199 354 Q C 1.703 177.703 176.000 -0.000 0.000 0.957 354 Q CA 2.051 57.855 55.803 0.001 0.000 0.857 354 Q CB 0.087 28.826 28.738 0.002 0.000 0.929 354 Q HN -0.453 7.818 8.270 0.001 0.000 0.453 355 A N -2.420 120.399 122.820 -0.001 0.000 1.898 355 A HA -0.006 4.313 4.320 -0.002 0.000 0.214 355 A C -0.181 177.401 177.584 -0.003 0.000 1.183 355 A CA 0.582 52.618 52.037 -0.002 0.000 0.622 355 A CB 0.980 19.978 19.000 -0.004 0.000 0.824 355 A HN -0.440 7.709 8.150 -0.002 0.000 0.444 356 G N 0.000 108.798 108.800 -0.003 0.000 5.446 356 G HA2 0.000 nan 3.960 nan 0.000 0.244 356 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 356 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 356 G HN 0.000 8.288 8.290 -0.003 0.000 0.925