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 1aie_1_A DATA FIRST_RESID 326 DATA SEQUENCE EYFTLQIRGR 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 nan 4.350 nan 0.000 0.291 326 E C 0.000 176.336 176.600 -0.440 0.000 1.382 326 E CA 0.000 56.227 56.400 -0.289 0.000 0.976 326 E CB 0.000 29.579 29.700 -0.201 0.000 0.812 327 Y N 2.740 122.769 120.300 -0.452 0.000 2.387 327 Y HA 0.611 5.161 4.550 0.001 0.000 0.330 327 Y C -0.416 175.090 175.900 -0.657 0.000 1.133 327 Y CA -0.208 57.687 58.100 -0.343 0.000 1.152 327 Y CB 1.003 39.365 38.460 -0.162 0.000 1.215 327 Y HN 0.360 nan 8.280 nan 0.000 0.466 328 F N -0.238 119.839 119.950 0.212 0.000 2.611 328 F HA 0.627 5.155 4.527 0.001 0.000 0.324 328 F C -0.124 175.724 175.800 0.080 0.000 1.061 328 F CA -0.946 57.115 58.000 0.102 0.000 0.954 328 F CB 2.077 41.111 39.000 0.057 0.000 1.301 328 F HN 0.132 nan 8.300 nan 0.000 0.482 329 T N 2.596 117.280 114.554 0.218 0.000 2.824 329 T HA 0.593 4.944 4.350 0.003 0.000 0.282 329 T C -1.682 173.072 174.700 0.089 0.000 0.993 329 T CA -0.409 61.761 62.100 0.115 0.000 0.967 329 T CB 1.411 70.311 68.868 0.053 0.000 0.960 329 T HN 0.381 nan 8.240 nan 0.000 0.441 330 L N 3.612 124.869 121.223 0.057 0.000 2.333 330 L HA 0.528 4.870 4.340 0.003 0.000 0.280 330 L C -0.227 176.646 176.870 0.006 0.000 1.004 330 L CA -0.450 54.395 54.840 0.008 0.000 0.820 330 L CB 1.801 43.828 42.059 -0.052 0.000 1.247 330 L HN 0.621 nan 8.230 nan 0.000 0.416 331 Q N 4.505 124.302 119.800 -0.006 0.000 2.296 331 Q HA 0.563 4.905 4.340 0.003 0.000 0.257 331 Q C -1.329 174.673 176.000 0.003 0.000 0.942 331 Q CA -0.227 55.572 55.803 -0.006 0.000 0.939 331 Q CB 0.851 29.582 28.738 -0.011 0.000 1.198 331 Q HN 0.702 nan 8.270 nan 0.000 0.429 332 I N 3.349 123.940 120.570 0.034 0.000 2.474 332 I HA 0.443 4.615 4.170 0.003 0.000 0.294 332 I C -0.237 175.930 176.117 0.082 0.000 1.005 332 I CA -0.819 60.539 61.300 0.095 0.000 1.113 332 I CB 1.955 40.101 38.000 0.243 0.000 1.289 332 I HN 0.495 nan 8.210 nan 0.000 0.436 333 R N 4.060 124.617 120.500 0.094 0.000 2.229 333 R HA 0.632 4.974 4.340 0.003 0.000 0.328 333 R C -0.418 175.939 176.300 0.096 0.000 1.009 333 R CA -0.117 56.025 56.100 0.069 0.000 0.864 333 R CB 1.185 31.517 30.300 0.052 0.000 1.085 333 R HN 0.948 nan 8.270 nan 0.000 0.453 334 G N 3.283 112.130 108.800 0.079 0.000 3.355 334 G HA2 -0.185 3.777 3.960 0.003 0.000 0.686 334 G HA3 -0.185 3.777 3.960 0.003 0.000 0.686 334 G C 0.149 175.132 174.900 0.138 0.000 1.097 334 G CA -0.072 45.081 45.100 0.089 0.000 0.881 334 G HN 0.804 nan 8.290 nan 0.000 0.550 335 R N 1.088 121.657 120.500 0.116 0.000 2.091 335 R HA -0.130 4.212 4.340 0.003 0.000 0.238 335 R C 2.167 178.573 176.300 0.177 0.000 1.136 335 R CA 2.284 58.485 56.100 0.169 0.000 0.959 335 R CB -0.156 30.209 30.300 0.109 0.000 0.856 335 R HN 0.618 nan 8.270 nan 0.000 0.437 336 E N 0.371 120.631 120.200 0.100 0.000 2.106 336 E HA -0.220 4.132 4.350 0.003 0.000 0.192 336 E C 2.033 178.654 176.600 0.035 0.000 0.984 336 E CA 1.077 57.507 56.400 0.051 0.000 0.806 336 E CB -0.290 29.423 29.700 0.022 0.000 0.750 336 E HN 0.431 nan 8.360 nan 0.000 0.458 337 R N 0.034 120.581 120.500 0.078 0.000 2.075 337 R HA -0.125 4.217 4.340 0.003 0.000 0.232 337 R C 2.304 178.704 176.300 0.166 0.000 1.126 337 R CA 0.972 57.113 56.100 0.068 0.000 0.963 337 R CB -0.333 30.061 30.300 0.157 0.000 0.858 337 R HN 0.118 nan 8.270 nan 0.000 0.435 338 F N 2.233 122.255 119.950 0.120 0.000 2.134 338 F HA -0.145 4.386 4.527 0.006 0.000 0.299 338 F C 1.914 177.779 175.800 0.108 0.000 1.097 338 F CA 1.542 59.634 58.000 0.153 0.000 1.264 338 F CB -0.157 38.901 39.000 0.096 0.000 1.001 338 F HN 0.020 nan 8.300 nan 0.000 0.479 339 E N 0.408 120.518 120.200 -0.150 0.000 2.085 339 E HA -0.299 4.053 4.350 0.003 0.000 0.194 339 E C 2.371 178.833 176.600 -0.231 0.000 0.994 339 E CA 1.710 57.961 56.400 -0.248 0.000 0.801 339 E CB -0.827 28.827 29.700 -0.076 0.000 0.743 339 E HN 0.566 nan 8.360 nan 0.000 0.453 340 M N -0.084 119.401 119.600 -0.191 0.000 2.086 340 M HA -0.167 4.315 4.480 0.003 0.000 0.261 340 M C 1.965 178.115 176.300 -0.250 0.000 1.067 340 M CA 1.582 56.734 55.300 -0.246 0.000 1.116 340 M CB -0.129 32.266 32.600 -0.342 0.000 1.348 340 M HN -0.046 nan 8.290 nan 0.000 0.407 341 F N 0.337 120.217 119.950 -0.117 0.000 2.234 341 F HA -0.098 4.430 4.527 0.001 0.000 0.299 341 F C 2.755 178.463 175.800 -0.153 0.000 1.087 341 F CA 1.277 59.220 58.000 -0.095 0.000 1.340 341 F CB -0.853 38.128 39.000 -0.032 0.000 1.031 341 F HN 0.222 nan 8.300 nan 0.000 0.500 342 R N 0.896 121.303 120.500 -0.155 0.000 2.081 342 R HA -0.178 4.164 4.340 0.003 0.000 0.235 342 R C 2.125 178.354 176.300 -0.118 0.000 1.131 342 R CA 1.732 57.688 56.100 -0.241 0.000 0.960 342 R CB -0.532 29.415 30.300 -0.589 0.000 0.856 342 R HN 0.363 nan 8.270 nan 0.000 0.436 343 E N 0.329 120.456 120.200 -0.121 0.000 2.072 343 E HA -0.153 4.199 4.350 0.003 0.000 0.191 343 E C 2.228 178.807 176.600 -0.035 0.000 0.985 343 E CA 0.957 57.312 56.400 -0.074 0.000 0.801 343 E CB -0.024 29.627 29.700 -0.081 0.000 0.750 343 E HN 0.332 nan 8.360 nan 0.000 0.452 344 L N 1.060 122.271 121.223 -0.021 0.000 2.083 344 L HA -0.194 4.148 4.340 0.003 0.000 0.209 344 L C 2.624 179.519 176.870 0.041 0.000 1.083 344 L CA 1.092 55.942 54.840 0.016 0.000 0.752 344 L CB -0.565 41.523 42.059 0.047 0.000 0.899 344 L HN 0.293 nan 8.230 nan 0.000 0.433 345 N N 0.113 118.846 118.700 0.056 0.000 2.188 345 N HA -0.193 4.549 4.740 0.003 0.000 0.184 345 N C 1.678 177.214 175.510 0.044 0.000 1.018 345 N CA 1.087 54.174 53.050 0.062 0.000 0.858 345 N CB 0.180 38.712 38.487 0.076 0.000 0.989 345 N HN 0.425 nan 8.380 nan 0.000 0.426 346 E N 0.325 120.539 120.200 0.023 0.000 2.106 346 E HA -0.101 4.251 4.350 0.003 0.000 0.192 346 E C 1.986 178.596 176.600 0.017 0.000 0.984 346 E CA 0.844 57.255 56.400 0.019 0.000 0.806 346 E CB -0.055 29.646 29.700 0.002 0.000 0.750 346 E HN 0.413 nan 8.360 nan 0.000 0.458 347 A N 1.164 123.991 122.820 0.011 0.000 1.902 347 A HA -0.159 4.163 4.320 0.003 0.000 0.217 347 A C 2.167 179.760 177.584 0.015 0.000 1.181 347 A CA 1.033 53.075 52.037 0.009 0.000 0.623 347 A CB -0.605 18.396 19.000 0.002 0.000 0.818 347 A HN 0.134 nan 8.150 nan 0.000 0.443 348 L N -0.753 120.484 121.223 0.023 0.000 2.093 348 L HA -0.190 4.152 4.340 0.003 0.000 0.208 348 L C 2.579 179.464 176.870 0.025 0.000 1.085 348 L CA 1.515 56.369 54.840 0.025 0.000 0.755 348 L CB -0.563 41.515 42.059 0.032 0.000 0.904 348 L HN 0.480 nan 8.230 nan 0.000 0.435 349 E N -0.026 120.193 120.200 0.032 0.000 2.106 349 E HA -0.235 4.117 4.350 0.003 0.000 0.192 349 E C 2.110 178.725 176.600 0.024 0.000 0.984 349 E CA 0.949 57.369 56.400 0.033 0.000 0.806 349 E CB -0.099 29.630 29.700 0.049 0.000 0.750 349 E HN 0.281 nan 8.360 nan 0.000 0.458 350 L N 1.760 122.996 121.223 0.020 0.000 2.056 350 L HA -0.160 4.182 4.340 0.003 0.000 0.207 350 L C 2.214 179.091 176.870 0.012 0.000 1.078 350 L CA 1.831 56.680 54.840 0.015 0.000 0.749 350 L CB -0.233 41.833 42.059 0.011 0.000 0.901 350 L HN -0.114 nan 8.230 nan 0.000 0.433 351 K N -0.682 119.724 120.400 0.011 0.000 2.057 351 K HA -0.204 4.118 4.320 0.003 0.000 0.207 351 K C 1.715 178.320 176.600 0.008 0.000 1.049 351 K CA 1.872 58.164 56.287 0.009 0.000 0.931 351 K CB -0.152 32.353 32.500 0.009 0.000 0.714 351 K HN 0.393 nan 8.250 nan 0.000 0.440 352 D N 0.300 120.706 120.400 0.010 0.000 2.117 352 D HA -0.115 4.527 4.640 0.003 0.000 0.198 352 D C 1.741 178.045 176.300 0.007 0.000 0.982 352 D CA 1.273 55.278 54.000 0.007 0.000 0.828 352 D CB -0.258 40.547 40.800 0.007 0.000 0.967 352 D HN 0.340 nan 8.370 nan 0.000 0.464 353 A N 0.550 123.376 122.820 0.010 0.000 2.076 353 A HA -0.229 4.093 4.320 0.003 0.000 0.220 353 A C 1.988 179.577 177.584 0.007 0.000 1.160 353 A CA 1.483 53.526 52.037 0.009 0.000 0.653 353 A CB -0.307 18.701 19.000 0.013 0.000 0.801 353 A HN 0.293 nan 8.150 nan 0.000 0.455 354 Q N -2.342 117.461 119.800 0.006 0.000 2.387 354 Q HA 0.461 4.803 4.340 0.003 0.000 0.212 354 Q C 0.377 176.379 176.000 0.004 0.000 0.925 354 Q CA 0.444 56.249 55.803 0.005 0.000 0.901 354 Q CB 0.150 28.891 28.738 0.005 0.000 1.020 354 Q HN 1.082 nan 8.270 nan 0.000 0.545 355 A N 0.472 123.294 122.820 0.004 0.000 2.385 355 A HA 0.269 4.591 4.320 0.003 0.000 0.266 355 A C 0.168 177.753 177.584 0.002 0.000 1.293 355 A CA 0.218 52.257 52.037 0.003 0.000 0.687 355 A CB -1.493 17.508 19.000 0.002 0.000 1.272 355 A HN 0.619 nan 8.150 nan 0.000 0.310 356 G N 0.000 108.802 108.800 0.003 0.000 5.446 356 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 356 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 356 G CA 0.000 45.101 45.100 0.002 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925