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_B 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 4.373 4.350 0.039 0.000 0.291 326 E C 0.000 176.405 176.600 -0.325 0.000 1.382 326 E CA 0.000 56.289 56.400 -0.186 0.000 0.976 326 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 327 Y N -0.586 119.444 120.300 -0.451 0.000 2.630 327 Y HA -0.333 4.084 4.550 -0.222 0.000 0.041 327 Y C -1.736 173.782 175.900 -0.637 0.000 1.819 327 Y CA 0.373 58.232 58.100 -0.402 0.000 1.325 327 Y CB -0.269 38.024 38.460 -0.277 0.000 1.976 327 Y HN 0.075 8.452 8.280 0.162 0.000 0.273 328 F N 2.277 122.120 119.950 -0.179 0.000 2.445 328 F HA 0.193 4.773 4.527 0.088 0.000 0.348 328 F C -0.604 175.094 175.800 -0.171 0.000 1.125 328 F CA -0.600 57.356 58.000 -0.075 0.000 0.983 328 F CB 0.491 39.460 39.000 -0.052 0.000 1.198 328 F HN -0.331 8.002 8.300 0.055 0.000 0.436 329 F N 3.501 123.532 119.950 0.136 0.000 2.382 329 F HA 0.151 4.727 4.527 0.082 0.000 0.331 329 F C -0.042 175.808 175.800 0.084 0.000 1.121 329 F CA -0.014 58.041 58.000 0.093 0.000 1.183 329 F CB 0.708 39.751 39.000 0.072 0.000 1.207 329 F HN 0.139 8.776 8.300 0.560 0.000 0.555 330 L N 1.755 123.124 121.223 0.242 0.000 2.513 330 L HA 0.186 4.614 4.340 0.148 0.000 0.261 330 L C -1.264 175.704 176.870 0.162 0.000 0.945 330 L CA -0.196 54.735 54.840 0.152 0.000 0.848 330 L CB 2.680 44.776 42.059 0.062 0.000 1.334 330 L HN -0.147 8.239 8.230 0.260 0.000 0.407 331 K N 5.410 125.891 120.400 0.136 0.000 2.296 331 K HA 0.234 4.645 4.320 0.152 0.000 0.257 331 K C -0.864 175.826 176.600 0.150 0.000 1.088 331 K CA -0.652 55.716 56.287 0.135 0.000 0.980 331 K CB -0.348 32.210 32.500 0.098 0.000 1.430 331 K HN 0.208 8.527 8.250 0.115 0.000 0.441 332 I N 4.396 125.096 120.570 0.215 0.000 2.406 332 I HA -0.158 4.170 4.170 0.264 0.000 0.293 332 I C 0.036 176.268 176.117 0.192 0.000 1.101 332 I CA -0.001 61.465 61.300 0.276 0.000 1.334 332 I CB 0.133 38.415 38.000 0.471 0.000 1.421 332 I HN 0.385 8.742 8.210 0.245 0.000 0.513 333 R N 8.936 129.524 120.500 0.147 0.000 3.235 333 R HA 0.112 4.495 4.340 0.071 0.000 0.232 333 R C -1.143 175.207 176.300 0.083 0.000 1.475 333 R CA -0.275 55.880 56.100 0.092 0.000 1.405 333 R CB -0.942 29.401 30.300 0.071 0.000 1.266 333 R HN 0.531 8.895 8.270 0.156 0.000 0.650 334 G N 1.739 110.587 108.800 0.079 0.000 2.402 334 G HA2 -0.048 3.947 3.960 0.058 0.000 0.301 334 G HA3 -0.048 3.932 3.960 0.032 0.000 0.301 334 G C -1.579 173.355 174.900 0.057 0.000 1.615 334 G CA -0.116 45.017 45.100 0.055 0.000 0.889 334 G HN -0.677 7.624 8.290 0.083 0.038 0.647 335 R N 0.614 121.128 120.500 0.023 0.000 2.052 335 R HA -0.197 4.152 4.340 0.016 0.000 0.226 335 R C 1.238 177.565 176.300 0.046 0.000 1.145 335 R CA 2.711 58.825 56.100 0.024 0.000 0.952 335 R CB 0.040 30.339 30.300 -0.001 0.000 0.847 335 R HN 0.503 8.780 8.270 0.012 0.000 0.431 336 E N -1.223 118.976 120.200 -0.002 0.000 2.110 336 E HA -0.321 4.010 4.350 -0.032 0.000 0.193 336 E C 2.480 179.001 176.600 -0.132 0.000 0.988 336 E CA 3.090 59.463 56.400 -0.045 0.000 0.804 336 E CB -0.539 29.132 29.700 -0.048 0.000 0.745 336 E HN 0.448 8.806 8.360 -0.004 0.000 0.458 337 R N -0.583 119.836 120.500 -0.135 0.000 2.070 337 R HA -0.258 3.788 4.340 -0.490 0.000 0.233 337 R C 1.887 177.842 176.300 -0.575 0.000 1.137 337 R CA 3.034 58.928 56.100 -0.343 0.000 0.945 337 R CB -0.536 29.718 30.300 -0.078 0.000 0.845 337 R HN -0.033 8.193 8.270 -0.054 0.011 0.430 338 F N -0.183 119.614 119.950 -0.255 0.000 2.134 338 F HA -0.343 4.210 4.527 0.044 0.000 0.299 338 F C 1.643 177.348 175.800 -0.158 0.000 1.097 338 F CA 3.285 61.223 58.000 -0.103 0.000 1.264 338 F CB 0.242 39.249 39.000 0.012 0.000 1.001 338 F HN -0.596 7.788 8.300 0.140 0.000 0.479 339 E N -1.078 119.163 120.200 0.068 0.000 2.160 339 E HA -0.504 3.870 4.350 0.039 0.000 0.195 339 E C 2.338 178.811 176.600 -0.213 0.000 0.991 339 E CA 3.101 59.488 56.400 -0.022 0.000 0.810 339 E CB -0.371 29.350 29.700 0.036 0.000 0.742 339 E HN -0.014 8.452 8.360 0.176 0.000 0.466 340 M N 0.451 119.832 119.600 -0.365 0.000 2.062 340 M HA -0.351 3.993 4.480 -0.226 0.000 0.259 340 M C 1.856 177.973 176.300 -0.304 0.000 1.076 340 M CA 3.728 58.796 55.300 -0.388 0.000 1.122 340 M CB 0.062 32.319 32.600 -0.571 0.000 1.312 340 M HN -0.305 7.595 8.290 -0.423 0.136 0.412 341 F N -2.723 117.128 119.950 -0.166 0.000 2.250 341 F HA -0.464 3.976 4.527 -0.145 0.000 0.301 341 F C 2.267 177.897 175.800 -0.282 0.000 1.077 341 F CA 2.256 60.134 58.000 -0.202 0.000 1.348 341 F CB -0.652 38.227 39.000 -0.202 0.000 1.040 341 F HN -0.487 7.044 8.300 -1.282 0.000 0.509 342 R N -1.319 118.995 120.500 -0.310 0.000 2.115 342 R HA -0.297 3.837 4.340 -0.343 0.000 0.230 342 R C 2.065 178.270 176.300 -0.159 0.000 1.111 342 R CA 2.709 58.599 56.100 -0.351 0.000 0.976 342 R CB -0.829 29.156 30.300 -0.526 0.000 0.870 342 R HN 0.456 8.258 8.270 -0.430 0.210 0.445 343 E N -0.581 119.544 120.200 -0.124 0.000 2.170 343 E HA -0.181 4.133 4.350 -0.060 0.000 0.191 343 E C 2.254 178.825 176.600 -0.049 0.000 0.981 343 E CA 2.691 59.049 56.400 -0.071 0.000 0.830 343 E CB 0.001 29.663 29.700 -0.065 0.000 0.775 343 E HN -0.517 7.624 8.360 -0.156 0.126 0.470 344 L N -0.928 120.274 121.223 -0.035 0.000 2.240 344 L HA -0.289 4.042 4.340 -0.015 0.000 0.211 344 L C 1.946 178.801 176.870 -0.025 0.000 1.106 344 L CA 3.258 58.092 54.840 -0.011 0.000 0.793 344 L CB -0.105 41.976 42.059 0.037 0.000 0.927 344 L HN 0.145 8.261 8.230 -0.041 0.089 0.446 345 N N -0.793 117.883 118.700 -0.040 0.000 2.207 345 N HA -0.232 4.476 4.740 -0.054 0.000 0.182 345 N C 2.142 177.622 175.510 -0.050 0.000 1.020 345 N CA 3.225 56.242 53.050 -0.056 0.000 0.858 345 N CB -0.072 38.368 38.487 -0.078 0.000 0.991 345 N HN 0.179 8.412 8.380 -0.047 0.119 0.427 346 E N -0.106 120.064 120.200 -0.049 0.000 2.152 346 E HA -0.218 4.112 4.350 -0.034 0.000 0.192 346 E C 1.849 178.431 176.600 -0.028 0.000 0.983 346 E CA 2.630 59.008 56.400 -0.036 0.000 0.818 346 E CB 0.029 29.709 29.700 -0.032 0.000 0.758 346 E HN -0.519 7.807 8.360 -0.058 0.000 0.467 347 A N -0.271 122.532 122.820 -0.029 0.000 1.970 347 A HA -0.097 4.211 4.320 -0.020 0.000 0.216 347 A C 2.007 179.577 177.584 -0.023 0.000 1.170 347 A CA 2.852 54.876 52.037 -0.023 0.000 0.645 347 A CB -0.526 18.461 19.000 -0.022 0.000 0.816 347 A HN -0.331 7.780 8.150 -0.033 0.019 0.447 348 L N -2.207 118.999 121.223 -0.028 0.000 2.156 348 L HA -0.221 4.104 4.340 -0.025 0.000 0.208 348 L C 2.043 178.897 176.870 -0.027 0.000 1.095 348 L CA 2.752 57.574 54.840 -0.029 0.000 0.770 348 L CB -0.943 41.094 42.059 -0.037 0.000 0.914 348 L HN -0.440 7.681 8.230 -0.031 0.090 0.439 349 E N -0.367 119.816 120.200 -0.029 0.000 2.150 349 E HA -0.273 4.062 4.350 -0.026 0.000 0.193 349 E C 2.799 179.388 176.600 -0.018 0.000 0.985 349 E CA 2.768 59.153 56.400 -0.025 0.000 0.814 349 E CB -0.058 29.626 29.700 -0.027 0.000 0.752 349 E HN -0.675 7.667 8.360 -0.031 0.000 0.466 350 L N -1.202 120.011 121.223 -0.017 0.000 2.093 350 L HA -0.325 4.009 4.340 -0.011 0.000 0.208 350 L C 1.937 178.800 176.870 -0.012 0.000 1.085 350 L CA 2.655 57.487 54.840 -0.013 0.000 0.755 350 L CB -0.064 41.987 42.059 -0.013 0.000 0.904 350 L HN -0.672 7.526 8.230 -0.020 0.021 0.435 351 K N -1.147 119.245 120.400 -0.014 0.000 2.097 351 K HA -0.427 3.887 4.320 -0.011 0.000 0.206 351 K C 1.995 178.588 176.600 -0.011 0.000 1.049 351 K CA 3.578 59.858 56.287 -0.013 0.000 0.933 351 K CB -0.433 32.058 32.500 -0.015 0.000 0.717 351 K HN -0.753 7.487 8.250 -0.016 0.000 0.442 352 D N -1.675 118.717 120.400 -0.013 0.000 2.182 352 D HA -0.245 4.389 4.640 -0.010 0.000 0.201 352 D C 1.652 177.948 176.300 -0.008 0.000 0.986 352 D CA 3.286 57.280 54.000 -0.011 0.000 0.847 352 D CB -0.174 40.619 40.800 -0.012 0.000 0.942 352 D HN -0.496 7.853 8.370 -0.015 0.013 0.467 353 A N -2.967 119.849 122.820 -0.008 0.000 1.969 353 A HA -0.197 4.120 4.320 -0.004 0.000 0.218 353 A C 1.616 179.197 177.584 -0.005 0.000 1.169 353 A CA 2.417 54.451 52.037 -0.005 0.000 0.635 353 A CB -0.367 18.630 19.000 -0.005 0.000 0.810 353 A HN -0.595 7.421 8.150 -0.009 0.128 0.445 354 Q N -1.984 117.813 119.800 -0.006 0.000 2.134 354 Q HA -0.131 4.207 4.340 -0.004 0.000 0.195 354 Q C 2.174 178.171 176.000 -0.005 0.000 0.958 354 Q CA 1.735 57.535 55.803 -0.005 0.000 0.840 354 Q CB 0.532 29.266 28.738 -0.006 0.000 0.918 354 Q HN -0.538 7.594 8.270 -0.007 0.134 0.467 355 A N -2.197 120.620 122.820 -0.006 0.000 1.972 355 A HA -0.180 4.137 4.320 -0.005 0.000 0.219 355 A C 0.190 177.771 177.584 -0.004 0.000 1.169 355 A CA 0.988 53.022 52.037 -0.006 0.000 0.635 355 A CB 0.542 19.538 19.000 -0.007 0.000 0.810 355 A HN 0.161 8.200 8.150 -0.007 0.107 0.446 356 G N 0.000 108.798 108.800 -0.004 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 45.099 45.100 -0.002 0.000 0.502 356 G HN 0.000 8.268 8.290 -0.005 0.020 0.925