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 2j11_17_B DATA FIRST_RESID 326 DATA SEQUENCE ESFGLGIRGR 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 4.200 4.350 -0.250 0.000 0.291 326 E C 0.000 176.448 176.600 -0.253 0.000 1.382 326 E CA 0.000 56.288 56.400 -0.186 0.000 0.976 326 E CB 0.000 29.637 29.700 -0.105 0.000 0.812 327 S N 1.956 117.486 115.700 -0.284 0.000 2.565 327 S HA 0.295 4.808 4.470 0.070 0.000 0.290 327 S C -0.348 174.035 174.600 -0.361 0.000 1.150 327 S CA -0.386 57.725 58.200 -0.149 0.000 1.058 327 S CB 0.627 63.806 63.200 -0.035 0.000 1.032 327 S HN -0.189 7.971 8.310 -0.250 0.000 0.510 328 F N 2.368 122.317 119.950 -0.002 0.000 2.482 328 F HA 0.255 4.780 4.527 -0.004 0.000 0.331 328 F C 0.081 175.882 175.800 0.002 0.000 1.115 328 F CA -0.370 57.627 58.000 -0.005 0.000 0.955 328 F CB 1.690 40.679 39.000 -0.017 0.000 1.136 328 F HN 0.024 8.597 8.300 0.455 0.000 0.452 329 G N 2.161 111.052 108.800 0.151 0.000 2.322 329 G HA2 0.214 4.220 3.960 0.076 0.000 0.309 329 G HA3 0.214 4.242 3.960 0.113 0.000 0.309 329 G C -1.342 173.618 174.900 0.100 0.000 1.121 329 G CA -0.565 44.599 45.100 0.107 0.000 0.886 329 G HN 0.142 8.504 8.290 0.120 0.000 0.447 330 L N 2.048 123.329 121.223 0.096 0.000 2.322 330 L HA 0.226 4.595 4.340 0.050 0.000 0.281 330 L C 0.254 177.184 176.870 0.100 0.000 1.014 330 L CA -0.418 54.464 54.840 0.070 0.000 0.815 330 L CB 1.694 43.768 42.059 0.024 0.000 1.247 330 L HN 0.251 8.549 8.230 0.113 0.000 0.421 331 G N 4.811 113.658 108.800 0.078 0.000 2.741 331 G HA2 0.252 4.251 3.960 0.064 0.000 0.336 331 G HA3 0.252 4.270 3.960 0.096 0.000 0.336 331 G C -0.989 173.974 174.900 0.106 0.000 1.022 331 G CA -0.470 44.682 45.100 0.086 0.000 1.193 331 G HN 0.256 8.579 8.290 0.055 0.000 0.455 332 I N 2.548 123.216 120.570 0.163 0.000 2.378 332 I HA 0.085 4.354 4.170 0.166 0.000 0.291 332 I C 0.260 176.464 176.117 0.145 0.000 0.992 332 I CA -0.482 60.938 61.300 0.201 0.000 1.154 332 I CB 1.592 39.813 38.000 0.368 0.000 1.315 332 I HN -0.215 8.107 8.210 0.186 0.000 0.448 333 R N 7.930 128.493 120.500 0.105 0.000 3.436 333 R HA 0.225 4.591 4.340 0.043 0.000 0.247 333 R C -0.802 175.533 176.300 0.059 0.000 1.434 333 R CA -0.561 55.576 56.100 0.061 0.000 1.543 333 R CB -1.001 29.325 30.300 0.043 0.000 1.289 333 R HN 0.709 9.045 8.270 0.109 0.000 0.664 334 G N -1.142 107.698 108.800 0.067 0.000 2.716 334 G HA2 0.063 4.058 3.960 0.058 0.000 0.299 334 G HA3 0.063 4.039 3.960 0.027 0.000 0.299 334 G C -1.221 173.713 174.900 0.056 0.000 1.450 334 G CA 0.154 45.285 45.100 0.051 0.000 0.968 334 G HN -0.696 7.597 8.290 0.080 0.045 0.566 335 R N 1.260 121.774 120.500 0.023 0.000 2.093 335 R HA -0.163 4.194 4.340 0.030 0.000 0.224 335 R C 1.444 177.770 176.300 0.043 0.000 1.101 335 R CA 2.443 58.560 56.100 0.028 0.000 0.979 335 R CB 0.291 30.591 30.300 -0.000 0.000 0.877 335 R HN 0.543 8.819 8.270 0.010 0.000 0.441 336 E N -0.252 119.949 120.200 0.001 0.000 2.046 336 E HA -0.123 4.205 4.350 -0.036 0.000 0.190 336 E C 2.240 178.763 176.600 -0.129 0.000 0.982 336 E CA 3.123 59.496 56.400 -0.044 0.000 0.800 336 E CB -0.418 29.257 29.700 -0.042 0.000 0.756 336 E HN 0.295 8.656 8.360 0.002 0.000 0.449 337 R N -1.962 118.458 120.500 -0.135 0.000 2.080 337 R HA -0.337 3.709 4.340 -0.490 0.000 0.236 337 R C 2.198 178.104 176.300 -0.657 0.000 1.137 337 R CA 3.377 59.261 56.100 -0.361 0.000 0.943 337 R CB -0.416 29.847 30.300 -0.062 0.000 0.846 337 R HN 0.035 8.275 8.270 -0.050 0.000 0.431 338 F N -0.183 119.597 119.950 -0.282 0.000 2.202 338 F HA -0.325 4.229 4.527 0.045 0.000 0.301 338 F C 1.517 177.209 175.800 -0.179 0.000 1.082 338 F CA 3.182 61.111 58.000 -0.119 0.000 1.313 338 F CB 0.117 39.124 39.000 0.013 0.000 1.024 338 F HN -0.494 7.882 8.300 0.128 0.000 0.495 339 E N -0.711 119.471 120.200 -0.030 0.000 2.110 339 E HA -0.472 3.896 4.350 0.029 0.000 0.193 339 E C 2.265 178.730 176.600 -0.225 0.000 0.988 339 E CA 3.333 59.692 56.400 -0.068 0.000 0.804 339 E CB -0.462 29.224 29.700 -0.023 0.000 0.745 339 E HN -0.510 7.758 8.360 0.029 0.109 0.458 340 M N 0.441 119.806 119.600 -0.391 0.000 2.064 340 M HA -0.356 3.998 4.480 -0.211 0.000 0.260 340 M C 2.082 178.219 176.300 -0.271 0.000 1.073 340 M CA 4.311 59.388 55.300 -0.372 0.000 1.124 340 M CB 0.086 32.380 32.600 -0.510 0.000 1.326 340 M HN -0.532 7.366 8.290 -0.477 0.106 0.410 341 F N -3.298 116.551 119.950 -0.168 0.000 2.269 341 F HA -0.299 4.139 4.527 -0.148 0.000 0.301 341 F C 2.606 178.224 175.800 -0.302 0.000 1.082 341 F CA 1.929 59.799 58.000 -0.216 0.000 1.360 341 F CB -1.456 37.407 39.000 -0.228 0.000 1.041 341 F HN -0.435 7.090 8.300 -1.292 0.000 0.512 342 R N -0.524 119.777 120.500 -0.332 0.000 2.075 342 R HA -0.242 3.898 4.340 -0.333 0.000 0.226 342 R C 2.012 178.228 176.300 -0.140 0.000 1.114 342 R CA 2.967 58.858 56.100 -0.348 0.000 0.972 342 R CB -0.253 29.750 30.300 -0.495 0.000 0.869 342 R HN 0.365 8.159 8.270 -0.434 0.215 0.437 343 E N 0.304 120.436 120.200 -0.113 0.000 2.152 343 E HA -0.165 4.160 4.350 -0.042 0.000 0.192 343 E C 2.615 179.191 176.600 -0.040 0.000 0.983 343 E CA 2.823 59.187 56.400 -0.059 0.000 0.818 343 E CB -0.262 29.405 29.700 -0.056 0.000 0.758 343 E HN 0.103 8.255 8.360 -0.153 0.117 0.467 344 L N -1.254 119.947 121.223 -0.036 0.000 2.156 344 L HA -0.328 4.006 4.340 -0.009 0.000 0.208 344 L C 1.972 178.836 176.870 -0.010 0.000 1.095 344 L CA 3.005 57.840 54.840 -0.008 0.000 0.770 344 L CB -0.139 41.937 42.059 0.030 0.000 0.914 344 L HN 0.545 8.619 8.230 -0.052 0.125 0.439 345 N N -0.928 117.759 118.700 -0.021 0.000 2.171 345 N HA -0.278 4.453 4.740 -0.016 0.000 0.184 345 N C 2.272 177.773 175.510 -0.015 0.000 1.021 345 N CA 3.205 56.243 53.050 -0.021 0.000 0.854 345 N CB -0.250 38.217 38.487 -0.034 0.000 0.994 345 N HN -0.504 7.749 8.380 -0.034 0.106 0.426 346 E N 0.060 120.249 120.200 -0.017 0.000 2.152 346 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 346 E C 1.809 178.406 176.600 -0.006 0.000 0.983 346 E CA 2.658 59.054 56.400 -0.008 0.000 0.818 346 E CB -0.100 29.597 29.700 -0.005 0.000 0.758 346 E HN -0.519 7.824 8.360 -0.028 0.000 0.467 347 A N -1.187 121.627 122.820 -0.009 0.000 1.970 347 A HA -0.070 4.247 4.320 -0.005 0.000 0.216 347 A C 2.195 179.776 177.584 -0.006 0.000 1.170 347 A CA 2.601 54.634 52.037 -0.007 0.000 0.645 347 A CB -0.434 18.561 19.000 -0.009 0.000 0.816 347 A HN -0.287 7.855 8.150 -0.013 0.000 0.447 348 L N -2.606 118.613 121.223 -0.007 0.000 2.179 348 L HA -0.289 4.048 4.340 -0.006 0.000 0.208 348 L C 2.153 179.020 176.870 -0.005 0.000 1.096 348 L CA 2.583 57.419 54.840 -0.007 0.000 0.779 348 L CB -0.053 42.000 42.059 -0.009 0.000 0.922 348 L HN -0.178 7.842 8.230 -0.008 0.205 0.443 349 E N -1.226 118.972 120.200 -0.003 0.000 2.152 349 E HA -0.259 4.091 4.350 0.000 0.000 0.192 349 E C 2.595 179.196 176.600 0.001 0.000 0.983 349 E CA 2.712 59.112 56.400 0.000 0.000 0.818 349 E CB -0.261 29.441 29.700 0.003 0.000 0.758 349 E HN -0.622 7.715 8.360 -0.004 0.021 0.467 350 L N -0.939 120.284 121.223 -0.000 0.000 2.141 350 L HA -0.298 4.043 4.340 0.002 0.000 0.209 350 L C 1.814 178.684 176.870 -0.000 0.000 1.094 350 L CA 2.707 57.547 54.840 0.000 0.000 0.763 350 L CB -0.227 41.832 42.059 -0.000 0.000 0.908 350 L HN -0.666 7.543 8.230 -0.001 0.021 0.437 351 K N -0.476 119.924 120.400 -0.002 0.000 2.147 351 K HA -0.354 3.965 4.320 -0.002 0.000 0.205 351 K C 1.693 178.292 176.600 -0.001 0.000 1.049 351 K CA 3.367 59.653 56.287 -0.002 0.000 0.936 351 K CB -0.747 31.751 32.500 -0.003 0.000 0.722 351 K HN -0.541 7.598 8.250 -0.002 0.109 0.446 352 D N -2.567 117.832 120.400 -0.001 0.000 2.117 352 D HA -0.279 4.361 4.640 -0.001 0.000 0.197 352 D C 1.494 177.795 176.300 0.001 0.000 0.987 352 D CA 3.869 57.869 54.000 0.000 0.000 0.829 352 D CB -0.436 40.365 40.800 0.001 0.000 0.961 352 D HN -0.543 7.713 8.370 -0.001 0.113 0.460 353 A N -2.253 120.568 122.820 0.002 0.000 1.873 353 A HA -0.158 4.164 4.320 0.002 0.000 0.215 353 A C 1.833 179.417 177.584 0.001 0.000 1.186 353 A CA 2.471 54.509 52.037 0.002 0.000 0.616 353 A CB -0.554 18.447 19.000 0.002 0.000 0.823 353 A HN -0.739 7.326 8.150 0.001 0.086 0.442 354 Q N -2.870 116.930 119.800 0.001 0.000 2.172 354 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 354 Q C 0.791 176.791 176.000 -0.000 0.000 0.964 354 Q CA 1.786 57.589 55.803 0.000 0.000 0.855 354 Q CB 1.024 29.762 28.738 -0.000 0.000 0.918 354 Q HN -0.613 7.657 8.270 0.000 0.000 0.444 355 A N -0.472 122.348 122.820 -0.000 0.000 2.838 355 A HA 0.261 4.581 4.320 -0.001 0.000 0.337 355 A C -1.846 175.737 177.584 -0.000 0.000 1.383 355 A CA -0.839 51.197 52.037 -0.001 0.000 0.985 355 A CB -0.317 18.682 19.000 -0.002 0.000 1.157 355 A HN 0.120 8.064 8.150 -0.000 0.206 0.497 356 G N 0.000 108.800 108.800 0.000 0.000 5.446 356 G HA2 0.000 nan 3.960 nan 0.000 0.244 356 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 356 G CA 0.000 45.100 45.100 0.001 0.000 0.502 356 G HN 0.000 8.290 8.290 0.000 0.000 0.925