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_C 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 4.167 4.350 -0.305 0.000 0.291 326 E C 0.000 176.320 176.600 -0.467 0.000 1.382 326 E CA 0.000 56.224 56.400 -0.294 0.000 0.976 326 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 327 Y N -0.148 119.669 120.300 -0.806 0.000 2.511 327 Y HA -0.332 3.945 4.550 -0.456 0.000 0.022 327 Y C -1.534 173.700 175.900 -1.110 0.000 1.706 327 Y CA 0.396 58.092 58.100 -0.673 0.000 1.416 327 Y CB -0.046 38.270 38.460 -0.241 0.000 2.062 327 Y HN -0.069 7.663 8.280 -0.913 0.000 0.255 328 F N 0.072 120.120 119.950 0.164 0.000 3.228 328 F HA 0.190 4.837 4.527 0.200 0.000 0.385 328 F C -0.829 175.031 175.800 0.100 0.000 1.247 328 F CA -0.486 57.594 58.000 0.133 0.000 1.211 328 F CB 0.589 39.615 39.000 0.043 0.000 1.719 328 F HN -0.134 8.178 8.300 0.019 0.000 0.630 329 F N 4.259 124.315 119.950 0.176 0.000 2.529 329 F HA -0.075 4.530 4.527 0.132 0.000 0.365 329 F C -0.142 175.730 175.800 0.121 0.000 1.102 329 F CA 0.433 58.511 58.000 0.129 0.000 1.271 329 F CB 0.712 39.763 39.000 0.084 0.000 1.120 329 F HN -0.226 8.449 8.300 0.625 0.000 0.579 330 L N 5.400 126.757 121.223 0.224 0.000 2.471 330 L HA 0.177 4.616 4.340 0.164 0.000 0.263 330 L C -1.355 175.628 176.870 0.188 0.000 0.985 330 L CA 0.161 55.098 54.840 0.162 0.000 0.868 330 L CB 1.602 43.701 42.059 0.066 0.000 1.203 330 L HN 0.054 8.382 8.230 0.164 0.000 0.429 331 K N 5.860 126.373 120.400 0.187 0.000 2.245 331 K HA -0.074 4.372 4.320 0.210 0.000 0.281 331 K C -0.394 176.312 176.600 0.177 0.000 1.079 331 K CA 0.112 56.507 56.287 0.180 0.000 1.000 331 K CB -0.941 31.641 32.500 0.137 0.000 1.038 331 K HN 0.226 8.581 8.250 0.175 0.000 0.430 332 I N 3.693 124.409 120.570 0.242 0.000 2.322 332 I HA -0.047 4.269 4.170 0.243 0.000 0.292 332 I C 0.728 176.965 176.117 0.200 0.000 1.060 332 I CA -0.952 60.516 61.300 0.279 0.000 1.309 332 I CB -0.701 37.579 38.000 0.465 0.000 1.415 332 I HN 0.019 8.402 8.210 0.288 0.000 0.492 333 R N 8.846 129.434 120.500 0.147 0.000 4.031 333 R HA 0.186 4.568 4.340 0.070 0.000 0.269 333 R C -0.918 175.430 176.300 0.081 0.000 1.668 333 R CA -0.567 55.588 56.100 0.091 0.000 1.432 333 R CB -1.642 28.700 30.300 0.070 0.000 1.374 333 R HN 0.357 8.718 8.270 0.152 0.000 0.681 334 G N -0.003 108.856 108.800 0.099 0.000 2.668 334 G HA2 0.304 4.309 3.960 0.076 0.000 0.284 334 G HA3 0.304 4.288 3.960 0.041 0.000 0.284 334 G C -0.503 174.434 174.900 0.063 0.000 1.456 334 G CA -0.138 45.004 45.100 0.069 0.000 1.214 334 G HN -0.635 7.647 8.290 0.138 0.091 0.568 335 R N 5.085 125.594 120.500 0.014 0.000 2.091 335 R HA -0.411 3.906 4.340 -0.037 0.000 0.238 335 R C 0.847 177.167 176.300 0.033 0.000 1.136 335 R CA 2.908 59.007 56.100 -0.001 0.000 0.959 335 R CB -0.534 29.751 30.300 -0.026 0.000 0.856 335 R HN 0.366 8.638 8.270 0.004 0.000 0.437 336 E N 0.438 120.637 120.200 -0.003 0.000 2.033 336 E HA -0.148 4.186 4.350 -0.027 0.000 0.189 336 E C 2.295 178.817 176.600 -0.130 0.000 0.979 336 E CA 2.642 59.018 56.400 -0.040 0.000 0.802 336 E CB -0.445 29.231 29.700 -0.040 0.000 0.763 336 E HN 0.390 8.748 8.360 -0.004 0.000 0.449 337 R N -1.700 118.704 120.500 -0.159 0.000 2.091 337 R HA -0.328 3.695 4.340 -0.529 0.000 0.238 337 R C 2.434 178.234 176.300 -0.833 0.000 1.136 337 R CA 3.321 59.156 56.100 -0.442 0.000 0.959 337 R CB -0.438 29.780 30.300 -0.137 0.000 0.856 337 R HN 0.016 8.245 8.270 -0.068 0.000 0.437 338 F N 0.788 120.501 119.950 -0.394 0.000 2.102 338 F HA -0.410 4.061 4.527 -0.095 0.000 0.298 338 F C 1.373 177.032 175.800 -0.236 0.000 1.105 338 F CA 3.514 61.387 58.000 -0.213 0.000 1.239 338 F CB 0.017 38.998 39.000 -0.030 0.000 0.991 338 F HN 0.380 8.598 8.300 0.060 0.118 0.474 339 E N -0.941 119.301 120.200 0.070 0.000 2.171 339 E HA -0.525 3.882 4.350 0.095 0.000 0.197 339 E C 2.405 178.889 176.600 -0.193 0.000 0.997 339 E CA 3.122 59.522 56.400 -0.001 0.000 0.810 339 E CB -0.405 29.318 29.700 0.038 0.000 0.738 339 E HN -0.571 7.888 8.360 0.164 0.000 0.467 340 M N 0.467 119.854 119.600 -0.354 0.000 2.064 340 M HA -0.345 4.028 4.480 -0.180 0.000 0.260 340 M C 1.963 178.128 176.300 -0.225 0.000 1.073 340 M CA 4.279 59.381 55.300 -0.330 0.000 1.124 340 M CB 0.358 32.683 32.600 -0.458 0.000 1.326 340 M HN -0.514 7.390 8.290 -0.440 0.122 0.410 341 F N -2.841 117.020 119.950 -0.149 0.000 2.216 341 F HA -0.470 3.980 4.527 -0.128 0.000 0.300 341 F C 2.344 177.988 175.800 -0.262 0.000 1.085 341 F CA 2.419 60.306 58.000 -0.188 0.000 1.326 341 F CB -0.644 38.237 39.000 -0.199 0.000 1.027 341 F HN -0.424 7.129 8.300 -1.244 0.000 0.497 342 R N -0.899 119.431 120.500 -0.283 0.000 2.092 342 R HA -0.305 3.853 4.340 -0.303 0.000 0.231 342 R C 2.337 178.561 176.300 -0.127 0.000 1.119 342 R CA 3.312 59.227 56.100 -0.309 0.000 0.970 342 R CB -0.626 29.406 30.300 -0.447 0.000 0.864 342 R HN 0.513 8.329 8.270 -0.413 0.206 0.440 343 E N -0.487 119.656 120.200 -0.095 0.000 2.158 343 E HA -0.187 4.140 4.350 -0.037 0.000 0.191 343 E C 2.501 179.085 176.600 -0.027 0.000 0.982 343 E CA 2.631 59.002 56.400 -0.047 0.000 0.823 343 E CB -0.034 29.641 29.700 -0.042 0.000 0.766 343 E HN -0.369 7.819 8.360 -0.127 0.096 0.468 344 L N -1.102 120.113 121.223 -0.013 0.000 2.179 344 L HA -0.291 4.052 4.340 0.004 0.000 0.208 344 L C 1.829 178.697 176.870 -0.003 0.000 1.096 344 L CA 3.134 57.980 54.840 0.010 0.000 0.779 344 L CB -0.021 42.072 42.059 0.057 0.000 0.922 344 L HN 0.359 8.494 8.230 -0.017 0.085 0.443 345 N N -0.962 117.728 118.700 -0.016 0.000 2.171 345 N HA -0.283 4.442 4.740 -0.024 0.000 0.184 345 N C 1.901 177.395 175.510 -0.026 0.000 1.021 345 N CA 3.438 56.471 53.050 -0.028 0.000 0.854 345 N CB 0.114 38.572 38.487 -0.049 0.000 0.994 345 N HN 0.125 8.372 8.380 -0.023 0.119 0.426 346 E N -0.110 120.074 120.200 -0.027 0.000 2.152 346 E HA -0.241 4.100 4.350 -0.015 0.000 0.192 346 E C 1.648 178.241 176.600 -0.013 0.000 0.983 346 E CA 2.614 59.004 56.400 -0.017 0.000 0.818 346 E CB 0.079 29.770 29.700 -0.015 0.000 0.758 346 E HN -0.545 7.794 8.360 -0.034 0.000 0.467 347 A N -0.309 122.504 122.820 -0.013 0.000 1.968 347 A HA -0.124 4.191 4.320 -0.008 0.000 0.217 347 A C 2.233 179.811 177.584 -0.010 0.000 1.169 347 A CA 2.886 54.917 52.037 -0.009 0.000 0.638 347 A CB -0.616 18.380 19.000 -0.008 0.000 0.812 347 A HN -0.333 7.789 8.150 -0.015 0.020 0.446 348 L N -2.132 119.084 121.223 -0.012 0.000 2.109 348 L HA -0.270 4.063 4.340 -0.012 0.000 0.207 348 L C 2.033 178.894 176.870 -0.014 0.000 1.086 348 L CA 2.628 57.460 54.840 -0.014 0.000 0.760 348 L CB -1.208 40.841 42.059 -0.017 0.000 0.910 348 L HN -0.391 7.719 8.230 -0.013 0.112 0.437 349 E N -0.618 119.573 120.200 -0.015 0.000 2.150 349 E HA -0.304 4.036 4.350 -0.016 0.000 0.193 349 E C 2.746 179.340 176.600 -0.010 0.000 0.985 349 E CA 2.875 59.267 56.400 -0.014 0.000 0.814 349 E CB 0.008 29.700 29.700 -0.013 0.000 0.752 349 E HN -0.676 7.675 8.360 -0.016 0.000 0.466 350 L N -0.890 120.327 121.223 -0.008 0.000 2.056 350 L HA -0.240 4.097 4.340 -0.005 0.000 0.207 350 L C 2.115 178.981 176.870 -0.006 0.000 1.078 350 L CA 2.647 57.484 54.840 -0.006 0.000 0.749 350 L CB -0.479 41.577 42.059 -0.005 0.000 0.901 350 L HN -0.635 7.476 8.230 -0.009 0.113 0.433 351 K N -0.797 119.599 120.400 -0.008 0.000 2.147 351 K HA -0.379 3.937 4.320 -0.006 0.000 0.205 351 K C 2.111 178.706 176.600 -0.008 0.000 1.049 351 K CA 3.393 59.675 56.287 -0.008 0.000 0.936 351 K CB -0.482 32.013 32.500 -0.008 0.000 0.722 351 K HN -0.638 7.607 8.250 -0.008 0.000 0.446 352 D N -0.854 119.541 120.400 -0.009 0.000 2.144 352 D HA -0.229 4.404 4.640 -0.010 0.000 0.199 352 D C 1.941 178.237 176.300 -0.008 0.000 0.984 352 D CA 3.452 57.446 54.000 -0.010 0.000 0.834 352 D CB -0.566 40.226 40.800 -0.012 0.000 0.955 352 D HN -0.483 7.761 8.370 -0.010 0.120 0.465 353 A N -1.829 120.987 122.820 -0.006 0.000 1.969 353 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 353 A C 1.615 179.196 177.584 -0.004 0.000 1.169 353 A CA 2.372 54.406 52.037 -0.005 0.000 0.635 353 A CB -0.464 18.534 19.000 -0.003 0.000 0.810 353 A HN -0.609 7.429 8.150 -0.007 0.108 0.445 354 Q N -2.367 117.430 119.800 -0.005 0.000 2.096 354 Q HA -0.160 4.178 4.340 -0.003 0.000 0.197 354 Q C 2.076 178.073 176.000 -0.004 0.000 0.964 354 Q CA 2.043 57.843 55.803 -0.004 0.000 0.838 354 Q CB 0.469 29.204 28.738 -0.004 0.000 0.906 354 Q HN -0.620 7.521 8.270 -0.005 0.126 0.444 355 A N -2.226 120.591 122.820 -0.005 0.000 1.873 355 A HA -0.132 4.185 4.320 -0.005 0.000 0.215 355 A C 0.178 177.759 177.584 -0.005 0.000 1.186 355 A CA 1.030 53.064 52.037 -0.006 0.000 0.616 355 A CB 0.826 19.822 19.000 -0.007 0.000 0.823 355 A HN 0.062 8.209 8.150 -0.006 0.000 0.442 356 G N 0.000 108.797 108.800 -0.006 0.000 5.446 356 G HA2 0.000 nan 3.960 nan 0.000 0.244 356 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 356 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 356 G HN 0.000 8.179 8.290 -0.006 0.107 0.925