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 2k3c_1_A DATA FIRST_RESID 337 DATA SEQUENCE KSYMAYLSAE LFHLSGIMAL IASGVVMRPK K 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 337 K HA 0.000 4.461 4.320 0.235 0.000 0.191 337 K C 0.000 176.422 176.600 -0.296 0.000 0.988 337 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 337 K CB 0.000 32.510 32.500 0.017 0.000 1.064 338 S N 0.146 115.258 115.700 -0.979 0.000 2.257 338 S HA 0.137 4.425 4.470 -0.303 0.000 0.191 338 S C -1.056 173.157 174.600 -0.646 0.000 1.386 338 S CA -0.695 57.100 58.200 -0.675 0.000 1.233 338 S CB -0.771 62.113 63.200 -0.525 0.000 1.138 338 S HN -0.276 6.992 8.310 -1.737 0.000 0.483 339 Y N -1.611 118.884 120.300 0.325 0.000 1.644 339 Y HA -0.060 4.786 4.550 0.493 0.000 0.071 339 Y C -0.733 175.230 175.900 0.105 0.000 1.582 339 Y CA -0.232 58.050 58.100 0.304 0.000 1.390 339 Y CB -1.234 37.305 38.460 0.131 0.000 3.535 339 Y HN -0.641 7.830 8.280 0.318 0.000 0.147 340 M N -0.270 119.546 119.600 0.361 0.000 2.706 340 M HA -0.045 4.408 4.480 -0.045 0.000 0.251 340 M C -0.141 176.215 176.300 0.094 0.000 1.070 340 M CA 2.677 58.012 55.300 0.058 0.000 1.073 340 M CB -1.068 31.487 32.600 -0.074 0.000 1.449 340 M HN 0.119 8.566 8.290 0.261 0.000 0.531 341 A N -1.413 121.583 122.820 0.292 0.000 1.997 341 A HA -0.060 4.342 4.320 0.136 0.000 0.212 341 A C 0.110 177.780 177.584 0.144 0.000 1.178 341 A CA 1.242 53.404 52.037 0.208 0.000 0.698 341 A CB -0.155 19.013 19.000 0.280 0.000 0.842 341 A HN 0.021 8.420 8.150 0.597 0.109 0.458 342 Y N -1.388 118.953 120.300 0.069 0.000 2.353 342 Y HA 0.064 4.620 4.550 0.010 0.000 0.294 342 Y C 1.468 177.358 175.900 -0.017 0.000 1.135 342 Y CA 0.785 58.891 58.100 0.010 0.000 1.176 342 Y CB 1.010 39.456 38.460 -0.024 0.000 1.124 342 Y HN -0.530 7.824 8.280 0.309 0.112 0.537 343 L N -1.182 119.025 121.223 -1.693 0.000 2.353 343 L HA -0.164 3.448 4.340 -1.212 0.000 0.220 343 L C 1.554 178.101 176.870 -0.537 0.000 1.133 343 L CA 2.861 56.957 54.840 -1.239 0.000 0.798 343 L CB -0.872 40.586 42.059 -1.003 0.000 0.922 343 L HN -0.029 7.101 8.230 -1.834 0.000 0.445 344 S N -1.877 113.615 115.700 -0.346 0.000 2.593 344 S HA -0.146 4.174 4.470 -0.251 0.000 0.217 344 S C 0.334 174.877 174.600 -0.094 0.000 0.966 344 S CA 0.545 58.628 58.200 -0.194 0.000 0.914 344 S CB -0.278 62.878 63.200 -0.073 0.000 0.776 344 S HN 0.077 8.140 8.310 -0.327 0.051 0.523 345 A N 0.449 123.215 122.820 -0.091 0.000 2.606 345 A HA 0.330 4.899 4.320 0.416 0.000 0.290 345 A C -1.472 176.133 177.584 0.035 0.000 1.174 345 A CA 0.072 52.186 52.037 0.128 0.000 0.958 345 A CB 0.628 19.705 19.000 0.128 0.000 1.194 345 A HN 0.009 7.823 8.150 -0.194 0.220 0.526 346 E N -3.745 116.276 120.200 -0.298 0.000 4.071 346 E HA 0.138 4.221 4.350 -0.444 0.000 0.230 346 E C -1.343 175.016 176.600 -0.402 0.000 1.138 346 E CA -0.014 56.097 56.400 -0.480 0.000 1.388 346 E CB -0.722 28.679 29.700 -0.498 0.000 1.220 346 E HN -0.642 7.395 8.360 -0.426 0.067 0.404 347 L N -4.780 116.051 121.223 -0.653 0.000 3.039 347 L HA 0.370 4.626 4.340 -0.140 0.000 0.269 347 L C -1.524 175.157 176.870 -0.316 0.000 1.169 347 L CA 0.634 55.196 54.840 -0.463 0.000 0.986 347 L CB 1.281 42.981 42.059 -0.599 0.000 1.377 347 L HN -0.497 6.898 8.230 -1.391 0.000 0.575 348 F N -6.073 113.998 119.950 0.202 0.000 2.817 348 F HA 0.440 5.004 4.527 0.061 0.000 0.333 348 F C 0.673 176.545 175.800 0.119 0.000 1.085 348 F CA -1.979 56.087 58.000 0.110 0.000 1.170 348 F CB -1.010 38.029 39.000 0.064 0.000 1.066 348 F HN -0.514 7.433 8.300 -0.588 0.000 0.564 349 H N -0.336 118.978 119.070 0.406 0.000 2.543 349 H HA -0.133 4.564 4.556 0.235 0.000 0.286 349 H C -0.159 175.245 175.328 0.128 0.000 1.037 349 H CA 2.068 58.260 56.048 0.240 0.000 1.250 349 H CB -0.694 29.180 29.762 0.187 0.000 1.373 349 H HN -0.024 8.807 8.280 0.919 0.000 0.580 350 L N -1.584 119.441 121.223 -0.329 0.000 3.186 350 L HA 0.227 4.439 4.340 -0.213 0.000 0.292 350 L C -1.020 175.788 176.870 -0.103 0.000 1.303 350 L CA -1.728 52.932 54.840 -0.300 0.000 0.940 350 L CB -0.061 41.705 42.059 -0.488 0.000 1.358 350 L HN -0.608 7.432 8.230 -0.183 0.080 0.581 351 S N 0.705 116.402 115.700 -0.006 0.000 3.205 351 S HA -0.337 4.158 4.470 0.042 0.000 0.381 351 S C 0.422 175.020 174.600 -0.003 0.000 1.122 351 S CA 2.049 60.264 58.200 0.025 0.000 1.485 351 S CB -0.160 63.069 63.200 0.049 0.000 1.058 351 S HN -0.399 7.930 8.310 0.033 0.000 0.570 352 G N 6.421 115.215 108.800 -0.010 0.000 3.514 352 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.197 352 G HA3 -0.264 3.686 3.960 -0.016 0.000 0.197 352 G C -0.978 173.910 174.900 -0.021 0.000 1.098 352 G CA -0.071 45.021 45.100 -0.013 0.000 0.884 352 G HN -0.284 8.001 8.290 -0.008 0.000 0.433 353 I N 2.112 122.658 120.570 -0.039 0.000 2.927 353 I HA 0.108 4.262 4.170 -0.027 0.000 0.268 353 I C 0.959 177.054 176.117 -0.037 0.000 1.153 353 I CA 2.202 63.478 61.300 -0.040 0.000 1.459 353 I CB 1.080 39.047 38.000 -0.056 0.000 1.149 353 I HN 0.279 8.456 8.210 -0.055 0.000 0.443 354 M N -0.761 118.809 119.600 -0.051 0.000 2.319 354 M HA -0.180 4.283 4.480 -0.028 0.000 0.265 354 M C 1.074 177.363 176.300 -0.018 0.000 1.068 354 M CA 2.808 58.087 55.300 -0.035 0.000 1.118 354 M CB -1.001 31.574 32.600 -0.041 0.000 1.395 354 M HN -0.645 7.603 8.290 -0.070 0.000 0.435 355 A N -3.051 119.763 122.820 -0.010 0.000 2.167 355 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 355 A C 0.145 177.726 177.584 -0.005 0.000 1.151 355 A CA 1.275 53.311 52.037 -0.002 0.000 0.735 355 A CB -0.196 18.808 19.000 0.007 0.000 0.802 355 A HN 0.295 8.406 8.150 -0.013 0.031 0.467 356 L N -8.042 113.176 121.223 -0.009 0.000 2.840 356 L HA 0.277 4.614 4.340 -0.005 0.000 0.249 356 L C 1.236 178.101 176.870 -0.008 0.000 1.119 356 L CA -0.320 54.516 54.840 -0.007 0.000 0.930 356 L CB 0.684 42.739 42.059 -0.007 0.000 1.295 356 L HN -0.796 7.240 8.230 -0.013 0.187 0.534 357 I N 0.959 121.522 120.570 -0.011 0.000 2.191 357 I HA -0.620 3.546 4.170 -0.007 0.000 0.248 357 I C 1.242 177.355 176.117 -0.006 0.000 1.061 357 I CA 3.571 64.866 61.300 -0.008 0.000 1.329 357 I CB 0.088 38.084 38.000 -0.008 0.000 1.024 357 I HN 0.368 8.371 8.210 -0.014 0.198 0.423 358 A N -3.289 119.526 122.820 -0.007 0.000 1.997 358 A HA -0.140 4.177 4.320 -0.005 0.000 0.212 358 A C 0.994 178.575 177.584 -0.005 0.000 1.178 358 A CA 2.055 54.089 52.037 -0.006 0.000 0.698 358 A CB -0.088 18.906 19.000 -0.009 0.000 0.842 358 A HN 0.216 8.350 8.150 -0.009 0.010 0.458 359 S N -2.836 112.861 115.700 -0.005 0.000 2.603 359 S HA -0.064 4.404 4.470 -0.003 0.000 0.220 359 S C 0.802 175.400 174.600 -0.003 0.000 0.967 359 S CA 0.872 59.070 58.200 -0.004 0.000 0.920 359 S CB -0.203 62.995 63.200 -0.003 0.000 0.773 359 S HN -0.117 8.081 8.310 -0.006 0.108 0.529 360 G N -0.468 108.330 108.800 -0.003 0.000 4.885 360 G HA2 0.251 4.210 3.960 -0.002 0.000 0.263 360 G HA3 0.251 4.209 3.960 -0.003 0.000 0.263 360 G C -1.636 173.263 174.900 -0.002 0.000 1.168 360 G CA 0.124 45.222 45.100 -0.003 0.000 0.906 360 G HN 0.118 8.321 8.290 -0.004 0.085 0.575 361 V N -0.602 119.311 119.914 -0.001 0.000 4.370 361 V HA 0.049 4.169 4.120 0.000 0.000 0.404 361 V C -1.504 174.590 176.094 -0.000 0.000 1.779 361 V CA -0.001 62.299 62.300 -0.000 0.000 1.757 361 V CB 1.046 32.869 31.823 0.001 0.000 1.041 361 V HN -0.504 7.685 8.190 -0.002 0.000 0.433 362 V N 0.866 120.780 119.914 -0.001 0.000 2.546 362 V HA 0.070 4.190 4.120 -0.000 0.000 0.284 362 V C -1.179 174.915 176.094 -0.000 0.000 1.050 362 V CA 0.609 62.909 62.300 -0.001 0.000 0.981 362 V CB 0.486 32.309 31.823 -0.001 0.000 0.990 362 V HN -0.236 7.954 8.190 -0.001 0.000 0.474 363 M N 5.188 124.788 119.600 0.000 0.000 1.867 363 M HA 0.302 4.782 4.480 0.000 0.000 0.510 363 M C -0.718 175.582 176.300 0.000 0.000 2.192 363 M CA -0.295 55.005 55.300 0.000 0.000 0.956 363 M CB 1.675 34.275 32.600 0.001 0.000 3.846 363 M HN -0.139 8.151 8.290 0.000 0.000 0.864 364 R N 0.427 120.927 120.500 0.000 0.000 2.647 364 R HA 0.228 4.568 4.340 0.000 0.000 0.295 364 R C -2.058 174.243 176.300 0.001 0.000 1.267 364 R CA -0.976 55.124 56.100 0.000 0.000 1.386 364 R CB 0.040 30.340 30.300 0.000 0.000 1.309 364 R HN 0.128 8.398 8.270 0.001 0.000 0.692 365 P HA -0.103 4.318 4.420 0.002 0.000 0.214 365 P C -0.977 176.324 177.300 0.001 0.000 1.162 365 P CA 1.161 64.262 63.100 0.001 0.000 0.874 365 P CB 0.299 32.001 31.700 0.002 0.000 0.784 366 K N -3.702 116.699 120.400 0.001 0.000 3.495 366 K HA -0.256 4.065 4.320 0.001 0.000 0.315 366 K C -0.385 176.216 176.600 0.001 0.000 1.301 366 K CA 1.710 57.998 56.287 0.001 0.000 0.985 366 K CB -1.482 31.018 32.500 0.001 0.000 1.244 366 K HN 0.215 8.465 8.250 0.001 0.000 0.433 367 K N 0.000 120.401 120.400 0.002 0.000 2.780 367 K HA 0.000 4.322 4.320 0.003 0.000 0.191 367 K CA 0.000 56.288 56.287 0.002 0.000 0.838 367 K CB 0.000 32.502 32.500 0.002 0.000 1.064 367 K HN 0.000 8.132 8.250 0.002 0.119 0.543