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_A 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 4.204 4.350 -0.244 0.000 0.291 326 E C 0.000 176.435 176.600 -0.275 0.000 1.382 326 E CA 0.000 56.298 56.400 -0.170 0.000 0.976 326 E CB 0.000 29.708 29.700 0.014 0.000 0.812 327 S N 1.078 116.371 115.700 -0.679 0.000 2.535 327 S HA 0.630 4.954 4.470 -0.244 0.000 0.272 327 S C -1.957 172.067 174.600 -0.960 0.000 1.149 327 S CA -0.372 57.508 58.200 -0.534 0.000 0.888 327 S CB 0.925 63.965 63.200 -0.265 0.000 1.110 327 S HN 0.121 7.820 8.310 -1.020 0.000 0.463 328 F N 1.677 121.623 119.950 -0.007 0.000 2.619 328 F HA 0.158 4.682 4.527 -0.005 0.000 0.308 328 F C -0.534 175.266 175.800 0.001 0.000 1.097 328 F CA -0.304 57.692 58.000 -0.008 0.000 0.953 328 F CB 1.428 40.415 39.000 -0.022 0.000 1.287 328 F HN 0.037 8.371 8.300 0.056 0.000 0.446 329 G N 1.722 110.630 108.800 0.180 0.000 2.343 329 G HA2 0.358 4.378 3.960 0.100 0.000 0.319 329 G HA3 0.358 4.390 3.960 0.120 0.000 0.319 329 G C -1.134 173.838 174.900 0.120 0.000 1.126 329 G CA -0.441 44.735 45.100 0.126 0.000 0.889 329 G HN 0.215 8.618 8.290 0.189 0.000 0.457 330 L N 2.843 124.142 121.223 0.126 0.000 2.277 330 L HA 0.126 4.513 4.340 0.078 0.000 0.284 330 L C 0.243 177.230 176.870 0.194 0.000 1.028 330 L CA -0.462 54.449 54.840 0.119 0.000 0.835 330 L CB 0.682 42.783 42.059 0.071 0.000 1.215 330 L HN 0.353 8.668 8.230 0.141 0.000 0.425 331 G N 4.885 113.771 108.800 0.142 0.000 3.005 331 G HA2 0.256 4.274 3.960 0.096 0.000 0.342 331 G HA3 0.256 4.313 3.960 0.161 0.000 0.342 331 G C -0.939 174.043 174.900 0.137 0.000 1.101 331 G CA -0.391 44.791 45.100 0.136 0.000 1.225 331 G HN 0.291 8.643 8.290 0.103 0.000 0.462 332 I N 1.188 121.881 120.570 0.205 0.000 2.525 332 I HA 0.096 4.351 4.170 0.141 0.000 0.301 332 I C 0.315 176.505 176.117 0.121 0.000 0.992 332 I CA -0.701 60.713 61.300 0.190 0.000 1.162 332 I CB 1.909 40.093 38.000 0.307 0.000 1.332 332 I HN -0.500 7.885 8.210 0.293 0.000 0.458 333 R N 3.131 123.684 120.500 0.087 0.000 2.702 333 R HA 0.127 4.478 4.340 0.018 0.000 0.314 333 R C -0.675 175.650 176.300 0.042 0.000 1.152 333 R CA -0.350 55.776 56.100 0.042 0.000 1.097 333 R CB 0.218 30.537 30.300 0.031 0.000 1.343 333 R HN 0.264 8.590 8.270 0.094 0.000 0.575 334 G N -0.962 107.882 108.800 0.074 0.000 2.590 334 G HA2 0.357 4.363 3.960 0.076 0.000 0.310 334 G HA3 0.357 4.337 3.960 0.033 0.000 0.310 334 G C -0.344 174.594 174.900 0.064 0.000 1.347 334 G CA -0.626 44.511 45.100 0.062 0.000 0.963 334 G HN -0.425 7.839 8.290 0.117 0.096 0.494 335 R N 3.669 124.182 120.500 0.021 0.000 2.093 335 R HA -0.241 4.102 4.340 0.005 0.000 0.224 335 R C 1.181 177.501 176.300 0.034 0.000 1.101 335 R CA 1.853 57.963 56.100 0.015 0.000 0.979 335 R CB -0.833 29.459 30.300 -0.013 0.000 0.877 335 R HN 0.459 8.734 8.270 0.009 0.000 0.441 336 E N 0.604 120.804 120.200 -0.000 0.000 2.028 336 E HA -0.161 4.168 4.350 -0.035 0.000 0.190 336 E C 2.438 178.966 176.600 -0.120 0.000 0.984 336 E CA 2.689 59.064 56.400 -0.042 0.000 0.800 336 E CB -0.629 29.047 29.700 -0.040 0.000 0.758 336 E HN 0.356 8.716 8.360 0.001 0.000 0.448 337 R N -1.450 118.976 120.500 -0.122 0.000 2.080 337 R HA -0.317 3.741 4.340 -0.470 0.000 0.236 337 R C 2.226 178.162 176.300 -0.606 0.000 1.137 337 R CA 3.434 59.334 56.100 -0.333 0.000 0.943 337 R CB -0.443 29.832 30.300 -0.042 0.000 0.846 337 R HN 0.103 8.348 8.270 -0.042 0.000 0.431 338 F N -0.570 119.233 119.950 -0.245 0.000 2.216 338 F HA -0.276 4.317 4.527 0.111 0.000 0.300 338 F C 1.584 177.293 175.800 -0.152 0.000 1.085 338 F CA 2.938 60.890 58.000 -0.080 0.000 1.326 338 F CB 0.099 39.121 39.000 0.036 0.000 1.027 338 F HN -0.511 7.881 8.300 0.154 0.000 0.497 339 E N -0.627 119.611 120.200 0.063 0.000 2.110 339 E HA -0.445 3.997 4.350 0.153 0.000 0.193 339 E C 2.186 178.694 176.600 -0.153 0.000 0.988 339 E CA 3.201 59.611 56.400 0.018 0.000 0.804 339 E CB -0.429 29.276 29.700 0.008 0.000 0.745 339 E HN -0.509 7.767 8.360 0.059 0.120 0.458 340 M N 0.519 119.911 119.600 -0.348 0.000 2.064 340 M HA -0.342 4.022 4.480 -0.192 0.000 0.260 340 M C 1.788 177.933 176.300 -0.258 0.000 1.073 340 M CA 4.371 59.460 55.300 -0.353 0.000 1.124 340 M CB 0.141 32.435 32.600 -0.510 0.000 1.326 340 M HN -0.515 7.402 8.290 -0.441 0.108 0.410 341 F N -3.582 116.282 119.950 -0.144 0.000 2.269 341 F HA -0.322 4.122 4.527 -0.138 0.000 0.301 341 F C 2.439 178.081 175.800 -0.263 0.000 1.082 341 F CA 1.964 59.842 58.000 -0.204 0.000 1.360 341 F CB -1.554 37.291 39.000 -0.259 0.000 1.041 341 F HN -0.478 7.049 8.300 -1.288 0.000 0.512 342 R N -0.157 120.212 120.500 -0.218 0.000 2.073 342 R HA -0.309 3.894 4.340 -0.229 0.000 0.229 342 R C 1.865 178.131 176.300 -0.057 0.000 1.120 342 R CA 3.557 59.544 56.100 -0.189 0.000 0.967 342 R CB -0.216 30.013 30.300 -0.118 0.000 0.862 342 R HN 0.066 8.031 8.270 -0.291 0.131 0.436 343 E N -0.152 120.021 120.200 -0.045 0.000 2.152 343 E HA -0.211 4.136 4.350 -0.005 0.000 0.192 343 E C 2.494 179.089 176.600 -0.008 0.000 0.983 343 E CA 2.752 59.142 56.400 -0.018 0.000 0.818 343 E CB -0.017 29.669 29.700 -0.023 0.000 0.758 343 E HN -0.401 7.836 8.360 -0.073 0.079 0.467 344 L N -0.846 120.376 121.223 -0.002 0.000 2.156 344 L HA -0.314 4.034 4.340 0.012 0.000 0.208 344 L C 2.180 179.057 176.870 0.011 0.000 1.095 344 L CA 3.127 57.977 54.840 0.017 0.000 0.770 344 L CB -0.122 41.969 42.059 0.053 0.000 0.914 344 L HN 0.201 8.406 8.230 -0.010 0.019 0.439 345 N N -1.063 117.639 118.700 0.002 0.000 2.142 345 N HA -0.333 4.409 4.740 0.003 0.000 0.186 345 N C 1.638 177.151 175.510 0.005 0.000 1.023 345 N CA 3.309 56.358 53.050 -0.001 0.000 0.852 345 N CB -0.026 38.451 38.487 -0.016 0.000 0.998 345 N HN -0.331 7.935 8.380 -0.006 0.111 0.424 346 E N 0.253 120.456 120.200 0.005 0.000 2.106 346 E HA -0.257 4.100 4.350 0.013 0.000 0.192 346 E C 1.923 178.528 176.600 0.009 0.000 0.984 346 E CA 2.888 59.294 56.400 0.010 0.000 0.806 346 E CB 0.073 29.780 29.700 0.013 0.000 0.750 346 E HN -0.541 7.818 8.360 -0.000 0.000 0.458 347 A N -0.408 122.416 122.820 0.007 0.000 1.968 347 A HA -0.142 4.182 4.320 0.006 0.000 0.217 347 A C 2.163 179.751 177.584 0.007 0.000 1.169 347 A CA 2.877 54.918 52.037 0.006 0.000 0.638 347 A CB -0.635 18.368 19.000 0.005 0.000 0.812 347 A HN -0.236 7.917 8.150 0.005 0.000 0.446 348 L N -1.775 119.452 121.223 0.007 0.000 2.109 348 L HA -0.247 4.096 4.340 0.006 0.000 0.207 348 L C 2.247 179.122 176.870 0.008 0.000 1.086 348 L CA 2.751 57.596 54.840 0.007 0.000 0.760 348 L CB -1.034 41.029 42.059 0.007 0.000 0.910 348 L HN -0.181 7.937 8.230 0.007 0.117 0.437 349 E N -0.546 119.659 120.200 0.009 0.000 2.150 349 E HA -0.267 4.090 4.350 0.010 0.000 0.193 349 E C 2.767 179.372 176.600 0.008 0.000 0.985 349 E CA 3.005 59.411 56.400 0.010 0.000 0.814 349 E CB -0.255 29.452 29.700 0.012 0.000 0.752 349 E HN -0.570 7.796 8.360 0.009 0.000 0.466 350 L N -1.339 119.889 121.223 0.008 0.000 2.044 350 L HA -0.202 4.142 4.340 0.007 0.000 0.205 350 L C 1.708 178.581 176.870 0.006 0.000 1.075 350 L CA 2.629 57.473 54.840 0.007 0.000 0.747 350 L CB -0.309 41.754 42.059 0.007 0.000 0.903 350 L HN -0.641 7.477 8.230 0.008 0.116 0.435 351 K N -3.216 117.187 120.400 0.006 0.000 2.211 351 K HA -0.278 4.044 4.320 0.004 0.000 0.203 351 K C 2.028 178.631 176.600 0.005 0.000 1.050 351 K CA 2.849 59.139 56.287 0.005 0.000 0.945 351 K CB -0.777 31.726 32.500 0.004 0.000 0.732 351 K HN -0.526 7.727 8.250 0.006 0.000 0.451 352 D N -0.105 120.298 120.400 0.006 0.000 2.183 352 D HA -0.174 4.469 4.640 0.006 0.000 0.203 352 D C 0.695 176.999 176.300 0.006 0.000 0.969 352 D CA 2.320 56.323 54.000 0.006 0.000 0.842 352 D CB 0.261 41.066 40.800 0.008 0.000 0.957 352 D HN -0.392 7.958 8.370 0.006 0.024 0.484 353 A N -2.048 120.776 122.820 0.006 0.000 1.968 353 A HA -0.191 4.132 4.320 0.005 0.000 0.217 353 A C 1.983 179.570 177.584 0.004 0.000 1.169 353 A CA 2.076 54.116 52.037 0.005 0.000 0.638 353 A CB -0.192 18.812 19.000 0.006 0.000 0.812 353 A HN -0.651 7.384 8.150 0.006 0.119 0.446 354 Q N -1.941 117.861 119.800 0.004 0.000 2.083 354 Q HA -0.204 4.138 4.340 0.003 0.000 0.198 354 Q C 0.446 176.448 176.000 0.003 0.000 0.969 354 Q CA 1.686 57.491 55.803 0.004 0.000 0.838 354 Q CB 0.755 29.495 28.738 0.003 0.000 0.900 354 Q HN -0.377 7.780 8.270 0.005 0.115 0.436 355 A N -0.678 122.144 122.820 0.003 0.000 2.391 355 A HA 0.133 4.454 4.320 0.003 0.000 0.316 355 A C -1.312 176.274 177.584 0.003 0.000 1.381 355 A CA 0.002 52.041 52.037 0.003 0.000 0.998 355 A CB -0.353 18.649 19.000 0.003 0.000 1.147 355 A HN -0.771 7.381 8.150 0.004 0.000 0.545 356 G N 0.000 108.802 108.800 0.003 0.000 5.446 356 G HA2 0.000 nan 3.960 nan 0.000 0.244 356 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 356 G CA 0.000 45.102 45.100 0.003 0.000 0.502 356 G HN 0.000 8.292 8.290 0.003 0.000 0.925