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 2i3s_1_D DATA FIRST_RESID 315 DATA SEQUENCE KPERIVFNFN LIYPENDEEF NTEEILAMIK GLYKVQ 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 315 K HA 0.000 nan 4.320 nan 0.000 0.191 315 K C 0.000 176.598 176.600 -0.004 0.000 0.988 315 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 315 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 316 P HA 0.093 nan 4.420 nan 0.000 0.270 316 P C -1.267 176.029 177.300 -0.007 0.000 1.223 316 P CA 0.102 63.196 63.100 -0.011 0.000 0.785 316 P CB 0.675 32.367 31.700 -0.013 0.000 0.923 317 E N -0.126 120.068 120.200 -0.010 0.000 2.390 317 E HA 0.593 4.941 4.350 -0.003 0.000 0.277 317 E C -0.961 175.634 176.600 -0.009 0.000 0.939 317 E CA -1.347 55.051 56.400 -0.002 0.000 0.769 317 E CB 1.732 31.436 29.700 0.007 0.000 1.251 317 E HN 0.284 nan 8.360 nan 0.000 0.450 318 R N 2.221 122.724 120.500 0.004 0.000 2.393 318 R HA 0.440 4.778 4.340 -0.003 0.000 0.315 318 R C -1.445 174.879 176.300 0.040 0.000 0.952 318 R CA -0.477 55.626 56.100 0.005 0.000 0.842 318 R CB 0.724 31.029 30.300 0.009 0.000 1.163 318 R HN 0.684 nan 8.270 nan 0.000 0.450 319 I N 5.008 125.611 120.570 0.055 0.000 2.352 319 I HA 0.144 4.312 4.170 -0.003 0.000 0.290 319 I C 0.012 176.248 176.117 0.199 0.000 1.036 319 I CA -0.857 60.534 61.300 0.151 0.000 1.336 319 I CB 1.670 39.814 38.000 0.240 0.000 1.407 319 I HN 0.372 nan 8.210 nan 0.000 0.497 320 V N 8.209 128.237 119.914 0.191 0.000 2.157 320 V HA 0.119 4.238 4.120 -0.003 0.000 0.241 320 V C -0.355 175.888 176.094 0.248 0.000 1.349 320 V CA 0.405 62.801 62.300 0.160 0.000 1.319 320 V CB -1.600 30.276 31.823 0.088 0.000 1.421 320 V HN 0.429 nan 8.190 nan 0.000 0.501 321 F N 2.445 122.482 119.950 0.146 0.000 2.690 321 F HA 0.371 4.896 4.527 -0.004 0.000 0.311 321 F C -0.548 175.401 175.800 0.248 0.000 1.111 321 F CA -1.155 56.945 58.000 0.168 0.000 1.003 321 F CB 1.633 40.745 39.000 0.187 0.000 1.283 321 F HN 0.265 nan 8.300 nan 0.000 0.442 322 N N 4.027 123.009 118.700 0.471 0.000 2.469 322 N HA 0.177 4.915 4.740 -0.003 0.000 0.239 322 N C 0.493 176.321 175.510 0.531 0.000 1.053 322 N CA -0.102 53.185 53.050 0.394 0.000 0.937 322 N CB 0.091 38.692 38.487 0.188 0.000 1.163 322 N HN 0.446 nan 8.380 nan 0.000 0.509 323 F N 1.893 121.983 119.950 0.233 0.000 2.373 323 F HA -0.093 4.434 4.527 -0.001 0.000 0.300 323 F C 1.814 177.730 175.800 0.193 0.000 1.080 323 F CA 0.585 58.717 58.000 0.221 0.000 1.417 323 F CB -0.233 38.910 39.000 0.237 0.000 1.070 323 F HN 0.554 nan 8.300 nan 0.000 0.546 324 N N 0.146 119.034 118.700 0.313 0.000 2.244 324 N HA -0.111 4.627 4.740 -0.003 0.000 0.183 324 N C 1.989 177.593 175.510 0.157 0.000 1.016 324 N CA 0.980 54.153 53.050 0.204 0.000 0.866 324 N CB -0.326 38.249 38.487 0.148 0.000 0.980 324 N HN 0.315 nan 8.380 nan 0.000 0.430 325 L N 0.120 121.436 121.223 0.156 0.000 2.209 325 L HA 0.070 4.408 4.340 -0.003 0.000 0.207 325 L C 2.084 179.010 176.870 0.094 0.000 1.094 325 L CA 0.525 55.430 54.840 0.110 0.000 0.790 325 L CB -0.176 41.952 42.059 0.115 0.000 0.932 325 L HN 0.045 nan 8.230 nan 0.000 0.447 326 I N -1.172 119.388 120.570 -0.017 0.000 2.188 326 I HA -0.211 3.957 4.170 -0.003 0.000 0.237 326 I C 0.432 176.305 176.117 -0.405 0.000 1.073 326 I CA 1.167 62.244 61.300 -0.372 0.000 1.359 326 I CB 0.022 37.402 38.000 -1.033 0.000 1.083 326 I HN 0.083 nan 8.210 nan 0.000 0.412 327 Y N 1.455 121.714 120.300 -0.070 0.000 2.921 327 Y HA 0.373 4.921 4.550 -0.003 0.000 0.346 327 Y C -2.313 173.617 175.900 0.049 0.000 1.182 327 Y CA -3.087 54.989 58.100 -0.039 0.000 1.319 327 Y CB -0.887 37.542 38.460 -0.050 0.000 1.403 327 Y HN 0.024 nan 8.280 nan 0.000 0.554 328 P HA -0.068 nan 4.420 nan 0.000 0.269 328 P C 0.967 178.352 177.300 0.142 0.000 1.217 328 P CA 0.215 63.418 63.100 0.171 0.000 0.783 328 P CB 0.846 32.667 31.700 0.201 0.000 0.898 329 E N 2.041 122.309 120.200 0.114 0.000 2.950 329 E HA -0.422 3.926 4.350 -0.003 0.000 0.208 329 E C 0.248 176.895 176.600 0.079 0.000 0.906 329 E CA 2.339 58.791 56.400 0.087 0.000 1.607 329 E CB -1.295 28.448 29.700 0.071 0.000 1.582 329 E HN 0.530 nan 8.360 nan 0.000 0.440 330 N N 1.330 120.073 118.700 0.072 0.000 2.393 330 N HA 0.059 4.797 4.740 -0.003 0.000 0.256 330 N C -0.775 174.761 175.510 0.044 0.000 1.449 330 N CA 0.222 53.304 53.050 0.053 0.000 0.887 330 N CB 0.339 38.847 38.487 0.035 0.000 1.374 330 N HN 0.239 nan 8.380 nan 0.000 0.503 331 D N 0.953 121.390 120.400 0.061 0.000 2.249 331 D HA 0.038 4.676 4.640 -0.003 0.000 0.269 331 D C 0.570 176.845 176.300 -0.041 0.000 1.220 331 D CA 0.278 54.309 54.000 0.052 0.000 1.016 331 D CB 0.848 41.736 40.800 0.147 0.000 1.133 331 D HN 0.325 nan 8.370 nan 0.000 0.533 332 E N -0.363 119.732 120.200 -0.175 0.000 2.602 332 E HA 0.233 4.581 4.350 -0.003 0.000 0.255 332 E C -0.271 175.988 176.600 -0.567 0.000 1.268 332 E CA -0.739 55.452 56.400 -0.348 0.000 1.007 332 E CB 0.709 30.155 29.700 -0.424 0.000 1.208 332 E HN 0.313 nan 8.360 nan 0.000 0.584 333 E N 0.165 120.031 120.200 -0.557 0.000 2.216 333 E HA 0.289 4.637 4.350 -0.003 0.000 0.279 333 E C -1.558 174.610 176.600 -0.720 0.000 0.997 333 E CA -0.600 55.489 56.400 -0.520 0.000 0.817 333 E CB 0.649 30.191 29.700 -0.264 0.000 1.096 333 E HN 0.307 nan 8.360 nan 0.000 0.393 334 F N 3.180 122.980 119.950 -0.250 0.000 2.546 334 F HA 0.307 4.831 4.527 -0.005 0.000 0.320 334 F C 0.661 176.314 175.800 -0.245 0.000 1.076 334 F CA -0.968 56.905 58.000 -0.212 0.000 0.928 334 F CB 1.276 40.143 39.000 -0.221 0.000 1.189 334 F HN 0.471 nan 8.300 nan 0.000 0.465 335 N N -0.625 118.098 118.700 0.039 0.000 2.604 335 N HA 0.273 5.011 4.740 -0.003 0.000 0.297 335 N C 0.570 176.133 175.510 0.088 0.000 1.266 335 N CA -0.452 52.590 53.050 -0.014 0.000 0.961 335 N CB 0.048 38.523 38.487 -0.020 0.000 1.166 335 N HN 0.500 nan 8.380 nan 0.000 0.601 336 T N 0.428 115.079 114.554 0.161 0.000 2.635 336 T HA -0.152 4.197 4.350 -0.003 0.000 0.267 336 T C 1.102 175.841 174.700 0.065 0.000 1.040 336 T CA 2.051 64.261 62.100 0.183 0.000 1.156 336 T CB -0.309 68.669 68.868 0.183 0.000 0.863 336 T HN 0.576 nan 8.240 nan 0.000 0.430 337 E N 0.909 121.141 120.200 0.054 0.000 2.150 337 E HA -0.051 4.297 4.350 -0.003 0.000 0.193 337 E C 2.272 178.889 176.600 0.029 0.000 0.985 337 E CA 0.790 57.212 56.400 0.038 0.000 0.814 337 E CB -0.197 29.532 29.700 0.049 0.000 0.752 337 E HN 0.581 nan 8.360 nan 0.000 0.466 338 E N 0.075 120.291 120.200 0.027 0.000 2.106 338 E HA -0.129 4.220 4.350 -0.003 0.000 0.192 338 E C 2.023 178.471 176.600 -0.252 0.000 0.984 338 E CA 0.757 57.123 56.400 -0.056 0.000 0.806 338 E CB -0.117 29.573 29.700 -0.016 0.000 0.750 338 E HN 0.291 nan 8.360 nan 0.000 0.458 339 I N 0.794 121.265 120.570 -0.166 0.000 2.286 339 I HA -0.245 3.923 4.170 -0.003 0.000 0.248 339 I C 2.410 178.442 176.117 -0.141 0.000 1.115 339 I CA 0.464 61.649 61.300 -0.192 0.000 1.392 339 I CB -0.076 37.879 38.000 -0.076 0.000 1.065 339 I HN 0.135 nan 8.210 nan 0.000 0.418 340 L N 1.074 122.250 121.223 -0.078 0.000 2.093 340 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 340 L C 2.535 179.381 176.870 -0.040 0.000 1.085 340 L CA 2.001 56.810 54.840 -0.053 0.000 0.755 340 L CB -0.779 41.264 42.059 -0.026 0.000 0.904 340 L HN 0.175 nan 8.230 nan 0.000 0.435 341 A N -0.691 122.116 122.820 -0.021 0.000 1.877 341 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 341 A C 2.291 179.881 177.584 0.011 0.000 1.186 341 A CA 2.166 54.227 52.037 0.040 0.000 0.620 341 A CB -0.550 18.554 19.000 0.173 0.000 0.822 341 A HN 0.511 nan 8.150 nan 0.000 0.443 342 M N -0.732 118.804 119.600 -0.106 0.000 2.159 342 M HA -0.079 4.399 4.480 -0.003 0.000 0.263 342 M C 2.036 178.282 176.300 -0.090 0.000 1.063 342 M CA 1.410 56.628 55.300 -0.137 0.000 1.110 342 M CB -0.464 31.930 32.600 -0.344 0.000 1.374 342 M HN 0.397 nan 8.290 nan 0.000 0.411 343 I N -0.089 120.426 120.570 -0.091 0.000 2.315 343 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 343 I C 1.874 177.968 176.117 -0.038 0.000 1.117 343 I CA 1.347 62.609 61.300 -0.065 0.000 1.404 343 I CB -0.323 37.639 38.000 -0.064 0.000 1.071 343 I HN 0.240 nan 8.210 nan 0.000 0.419 344 K N 0.780 121.165 120.400 -0.026 0.000 2.487 344 K HA 0.115 4.433 4.320 -0.003 0.000 0.192 344 K C 1.069 177.669 176.600 -0.001 0.000 1.027 344 K CA 0.538 56.818 56.287 -0.011 0.000 1.054 344 K CB 0.143 32.641 32.500 -0.003 0.000 0.824 344 K HN 0.435 nan 8.250 nan 0.000 0.510 345 G N 1.435 110.235 108.800 0.001 0.000 2.249 345 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.273 345 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.273 345 G C 0.189 175.106 174.900 0.027 0.000 1.036 345 G CA -0.006 45.101 45.100 0.012 0.000 0.824 345 G HN 0.192 nan 8.290 nan 0.000 0.504 346 L N -1.286 119.964 121.223 0.046 0.000 3.122 346 L HA 0.403 4.741 4.340 -0.003 0.000 0.274 346 L C 1.562 178.484 176.870 0.087 0.000 1.222 346 L CA -0.475 54.394 54.840 0.047 0.000 1.028 346 L CB -0.416 41.663 42.059 0.032 0.000 1.386 346 L HN 0.323 nan 8.230 nan 0.000 0.578 347 Y N 0.848 121.127 120.300 -0.035 0.000 2.176 347 Y HA 0.049 4.599 4.550 0.001 0.000 0.291 347 Y C 1.429 177.319 175.900 -0.017 0.000 1.122 347 Y CA 0.830 58.909 58.100 -0.034 0.000 1.128 347 Y CB 0.243 38.660 38.460 -0.072 0.000 1.005 347 Y HN 0.005 nan 8.280 nan 0.000 0.509 348 K N 1.439 121.831 120.400 -0.014 0.000 2.416 348 K HA 0.218 4.537 4.320 -0.003 0.000 0.283 348 K C -0.896 175.650 176.600 -0.091 0.000 1.037 348 K CA -0.177 56.052 56.287 -0.095 0.000 0.995 348 K CB 0.442 32.939 32.500 -0.005 0.000 0.938 348 K HN -0.002 nan 8.250 nan 0.000 0.475 349 V N 6.353 126.195 119.914 -0.120 0.000 2.508 349 V HA 0.067 4.186 4.120 -0.003 0.000 0.281 349 V C 0.082 176.147 176.094 -0.047 0.000 1.041 349 V CA 0.059 62.311 62.300 -0.080 0.000 1.016 349 V CB 0.361 32.132 31.823 -0.087 0.000 0.984 349 V HN 1.058 nan 8.190 nan 0.000 0.478 350 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 350 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 350 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 350 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 350 Q HN 0.000 nan 8.270 nan 0.000 0.481