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 1saf_1_A DATA FIRST_RESID 319 DATA SEQUENCE KKKPLDGEYF TLQIRGRERF EMFRELNEAL ELKDAQAGKE PG 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 319 K HA 0.000 4.327 4.320 0.012 0.000 0.191 319 K C 0.000 176.610 176.600 0.017 0.000 0.988 319 K CA 0.000 56.295 56.287 0.014 0.000 0.838 319 K CB 0.000 32.509 32.500 0.015 0.000 1.064 320 K N 0.463 120.872 120.400 0.015 0.000 1.550 320 K HA -0.354 3.974 4.320 0.013 0.000 0.655 320 K C -1.837 174.775 176.600 0.020 0.000 1.846 320 K CA 1.020 57.316 56.287 0.015 0.000 1.076 320 K CB -0.120 32.389 32.500 0.015 0.000 1.876 320 K HN -0.007 8.250 8.250 0.013 0.000 0.594 321 K N -3.868 116.544 120.400 0.020 0.000 5.230 321 K HA -0.209 4.123 4.320 0.020 0.000 0.331 321 K C -1.471 175.146 176.600 0.028 0.000 0.863 321 K CA 0.373 56.675 56.287 0.025 0.000 1.030 321 K CB -1.835 30.687 32.500 0.036 0.000 1.845 321 K HN 0.160 8.420 8.250 0.016 0.000 0.404 322 P HA -0.120 4.312 4.420 0.020 0.000 0.202 322 P C -0.691 176.626 177.300 0.028 0.000 1.189 322 P CA 0.564 63.677 63.100 0.021 0.000 0.921 322 P CB 0.353 32.062 31.700 0.016 0.000 0.756 323 L N 0.376 121.614 121.223 0.027 0.000 2.319 323 L HA -0.046 4.315 4.340 0.035 0.000 0.280 323 L C -0.495 176.404 176.870 0.049 0.000 1.099 323 L CA -0.382 54.479 54.840 0.034 0.000 0.828 323 L CB 0.151 42.225 42.059 0.025 0.000 1.150 323 L HN -0.421 7.822 8.230 0.021 0.000 0.442 324 D N 3.180 123.630 120.400 0.084 0.000 2.348 324 D HA 0.070 4.780 4.640 0.117 0.000 0.253 324 D C 0.313 176.672 176.300 0.098 0.000 1.161 324 D CA -0.123 53.968 54.000 0.152 0.000 0.876 324 D CB 0.654 41.638 40.800 0.307 0.000 1.160 324 D HN 0.113 8.530 8.370 0.079 0.000 0.459 325 G N 1.233 110.006 108.800 -0.045 0.000 2.636 325 G HA2 -0.089 3.851 3.960 -0.034 0.000 0.246 325 G HA3 -0.089 3.779 3.960 -0.154 0.000 0.246 325 G C -0.656 174.138 174.900 -0.176 0.000 1.216 325 G CA -0.433 44.600 45.100 -0.110 0.000 0.854 325 G HN -0.136 8.102 8.290 -0.086 0.000 0.572 326 E N -0.493 119.643 120.200 -0.107 0.000 2.465 326 E HA -0.224 4.091 4.350 -0.058 0.000 0.260 326 E C -1.200 175.133 176.600 -0.446 0.000 0.980 326 E CA 1.356 57.641 56.400 -0.191 0.000 0.927 326 E CB 0.281 29.866 29.700 -0.192 0.000 0.934 326 E HN 0.073 8.408 8.360 -0.041 0.000 0.459 327 Y N 0.727 120.735 120.300 -0.487 0.000 2.354 327 Y HA 0.105 4.553 4.550 -0.170 0.000 0.322 327 Y C 0.096 175.545 175.900 -0.751 0.000 1.253 327 Y CA 0.370 58.240 58.100 -0.382 0.000 1.272 327 Y CB 1.278 39.627 38.460 -0.184 0.000 1.255 327 Y HN 0.049 8.392 8.280 0.104 0.000 0.500 328 F N -0.156 119.883 119.950 0.147 0.000 2.849 328 F HA 0.453 5.032 4.527 0.086 0.000 0.341 328 F C -0.742 175.110 175.800 0.087 0.000 1.185 328 F CA -0.805 57.248 58.000 0.088 0.000 1.007 328 F CB 2.048 41.074 39.000 0.043 0.000 1.454 328 F HN -0.074 8.354 8.300 0.213 0.000 0.518 329 T N 0.199 114.931 114.554 0.296 0.000 2.821 329 T HA 0.234 4.685 4.350 0.168 0.000 0.306 329 T C -1.814 172.957 174.700 0.119 0.000 1.313 329 T CA -0.424 61.778 62.100 0.170 0.000 1.012 329 T CB 1.752 70.692 68.868 0.119 0.000 1.298 329 T HN 0.077 8.534 8.240 0.361 0.000 0.502 330 L N 0.872 122.143 121.223 0.081 0.000 2.493 330 L HA 0.333 4.681 4.340 0.013 0.000 0.265 330 L C -1.098 175.772 176.870 -0.001 0.000 0.954 330 L CA 0.430 55.282 54.840 0.020 0.000 0.844 330 L CB 3.214 45.264 42.059 -0.016 0.000 1.302 330 L HN 0.010 8.299 8.230 0.098 0.000 0.405 331 Q N 3.684 123.464 119.800 -0.033 0.000 2.267 331 Q HA 0.142 4.461 4.340 -0.036 0.000 0.255 331 Q C -0.452 175.496 176.000 -0.087 0.000 0.923 331 Q CA 0.009 55.784 55.803 -0.047 0.000 0.925 331 Q CB 0.738 29.450 28.738 -0.044 0.000 1.195 331 Q HN 0.139 8.389 8.270 -0.034 0.000 0.417 332 I N 3.850 124.385 120.570 -0.058 0.000 2.411 332 I HA 0.075 4.140 4.170 -0.175 0.000 0.284 332 I C -0.684 175.429 176.117 -0.006 0.000 1.012 332 I CA -0.909 60.348 61.300 -0.072 0.000 1.119 332 I CB 0.835 38.851 38.000 0.026 0.000 1.261 332 I HN 0.229 8.416 8.210 -0.040 0.000 0.448 333 R N 8.257 128.749 120.500 -0.014 0.000 2.594 333 R HA 0.040 4.371 4.340 -0.014 0.000 0.272 333 R C -0.304 176.029 176.300 0.054 0.000 1.074 333 R CA 0.305 56.409 56.100 0.006 0.000 1.105 333 R CB 1.072 31.374 30.300 0.003 0.000 1.008 333 R HN 0.570 8.817 8.270 -0.038 0.000 0.472 334 G N 2.408 111.236 108.800 0.048 0.000 3.209 334 G HA2 -0.187 3.806 3.960 0.055 0.000 0.686 334 G HA3 -0.187 3.831 3.960 0.097 0.000 0.686 334 G C -0.807 174.162 174.900 0.115 0.000 1.065 334 G CA -0.635 44.511 45.100 0.078 0.000 0.812 334 G HN 0.117 8.418 8.290 0.018 0.000 0.573 335 R N 2.784 123.340 120.500 0.093 0.000 2.055 335 R HA -0.298 4.120 4.340 0.130 0.000 0.228 335 R C 1.293 177.702 176.300 0.182 0.000 1.143 335 R CA 3.302 59.477 56.100 0.125 0.000 0.945 335 R CB 0.015 30.359 30.300 0.074 0.000 0.841 335 R HN 0.432 8.742 8.270 0.066 0.000 0.429 336 E N -1.444 118.832 120.200 0.127 0.000 2.085 336 E HA -0.382 4.031 4.350 0.106 0.000 0.194 336 E C 2.348 179.031 176.600 0.138 0.000 0.994 336 E CA 2.689 59.156 56.400 0.112 0.000 0.801 336 E CB -1.037 28.707 29.700 0.074 0.000 0.743 336 E HN 0.447 8.865 8.360 0.098 0.000 0.453 337 R N -1.279 119.321 120.500 0.166 0.000 2.091 337 R HA -0.263 4.175 4.340 0.163 0.000 0.238 337 R C 2.037 178.534 176.300 0.329 0.000 1.136 337 R CA 2.637 58.870 56.100 0.222 0.000 0.959 337 R CB -0.440 30.003 30.300 0.239 0.000 0.856 337 R HN -0.099 8.261 8.270 0.149 0.000 0.437 338 F N 0.193 120.240 119.950 0.163 0.000 2.069 338 F HA -0.411 4.231 4.527 0.193 0.000 0.298 338 F C 1.411 177.311 175.800 0.166 0.000 1.113 338 F CA 3.084 61.180 58.000 0.159 0.000 1.214 338 F CB -0.104 38.941 39.000 0.075 0.000 0.978 338 F HN -0.445 7.991 8.300 0.379 0.091 0.474 339 E N -2.034 118.182 120.200 0.027 0.000 2.130 339 E HA -0.531 3.676 4.350 -0.239 0.000 0.196 339 E C 2.650 179.173 176.600 -0.129 0.000 0.998 339 E CA 3.073 59.409 56.400 -0.107 0.000 0.806 339 E CB -0.514 29.202 29.700 0.027 0.000 0.738 339 E HN -0.503 8.005 8.360 0.248 0.000 0.459 340 M N -0.385 119.183 119.600 -0.054 0.000 2.067 340 M HA -0.374 4.036 4.480 -0.116 0.000 0.260 340 M C 1.927 178.114 176.300 -0.189 0.000 1.069 340 M CA 3.610 58.839 55.300 -0.118 0.000 1.117 340 M CB -0.141 32.383 32.600 -0.127 0.000 1.334 340 M HN -0.839 7.354 8.290 0.024 0.111 0.407 341 F N -1.944 117.907 119.950 -0.165 0.000 2.075 341 F HA -0.474 3.995 4.527 -0.097 0.000 0.297 341 F C 1.819 177.486 175.800 -0.222 0.000 1.113 341 F CA 4.538 62.443 58.000 -0.159 0.000 1.218 341 F CB -0.359 38.564 39.000 -0.128 0.000 0.984 341 F HN -0.578 7.836 8.300 0.189 0.000 0.472 342 R N -1.209 119.164 120.500 -0.212 0.000 2.117 342 R HA -0.539 3.699 4.340 -0.170 0.000 0.243 342 R C 1.649 177.871 176.300 -0.130 0.000 1.143 342 R CA 3.685 59.633 56.100 -0.252 0.000 0.968 342 R CB -0.342 29.672 30.300 -0.477 0.000 0.863 342 R HN -0.120 7.916 8.270 -0.390 0.000 0.444 343 E N -0.343 119.780 120.200 -0.129 0.000 2.038 343 E HA -0.277 4.029 4.350 -0.072 0.000 0.195 343 E C 2.367 178.923 176.600 -0.073 0.000 1.000 343 E CA 2.920 59.266 56.400 -0.089 0.000 0.803 343 E CB -0.564 29.080 29.700 -0.093 0.000 0.750 343 E HN -0.509 7.650 8.360 -0.159 0.106 0.448 344 L N -1.788 119.382 121.223 -0.088 0.000 2.131 344 L HA -0.439 3.861 4.340 -0.066 0.000 0.210 344 L C 1.874 178.726 176.870 -0.030 0.000 1.092 344 L CA 2.923 57.722 54.840 -0.068 0.000 0.759 344 L CB -0.731 41.269 42.059 -0.097 0.000 0.903 344 L HN -0.603 7.555 8.230 -0.119 0.000 0.435 345 N N -0.478 118.213 118.700 -0.015 0.000 2.043 345 N HA -0.441 4.312 4.740 0.020 0.000 0.193 345 N C 2.033 177.542 175.510 -0.000 0.000 1.037 345 N CA 4.048 57.103 53.050 0.007 0.000 0.851 345 N CB 0.115 38.612 38.487 0.016 0.000 1.027 345 N HN -0.192 8.069 8.380 -0.025 0.104 0.422 346 E N -0.133 120.061 120.200 -0.011 0.000 2.204 346 E HA -0.298 4.054 4.350 0.004 0.000 0.195 346 E C 2.032 178.626 176.600 -0.009 0.000 0.990 346 E CA 2.655 59.051 56.400 -0.006 0.000 0.821 346 E CB -0.067 29.626 29.700 -0.011 0.000 0.750 346 E HN -0.289 8.057 8.360 -0.024 0.000 0.477 347 A N 0.450 123.259 122.820 -0.018 0.000 1.835 347 A HA -0.347 3.963 4.320 -0.018 0.000 0.215 347 A C 1.817 179.394 177.584 -0.013 0.000 1.199 347 A CA 3.403 55.429 52.037 -0.019 0.000 0.615 347 A CB -0.541 18.441 19.000 -0.029 0.000 0.838 347 A HN -0.255 7.755 8.150 -0.025 0.125 0.444 348 L N -2.669 118.547 121.223 -0.011 0.000 2.083 348 L HA -0.475 3.859 4.340 -0.009 0.000 0.209 348 L C 2.472 179.340 176.870 -0.003 0.000 1.083 348 L CA 3.120 57.956 54.840 -0.007 0.000 0.752 348 L CB -0.501 41.555 42.059 -0.005 0.000 0.899 348 L HN -0.401 7.821 8.230 -0.013 0.000 0.433 349 E N -1.085 119.115 120.200 0.000 0.000 2.153 349 E HA -0.382 3.970 4.350 0.003 0.000 0.194 349 E C 2.775 179.377 176.600 0.003 0.000 0.988 349 E CA 3.259 59.661 56.400 0.004 0.000 0.811 349 E CB -0.235 29.472 29.700 0.012 0.000 0.746 349 E HN -0.465 7.887 8.360 0.001 0.008 0.466 350 L N -0.317 120.906 121.223 0.000 0.000 2.046 350 L HA -0.298 4.043 4.340 0.002 0.000 0.208 350 L C 1.452 178.321 176.870 -0.001 0.000 1.077 350 L CA 2.869 57.709 54.840 -0.000 0.000 0.747 350 L CB -0.137 41.920 42.059 -0.003 0.000 0.896 350 L HN -0.086 8.022 8.230 -0.002 0.121 0.432 351 K N -0.741 119.656 120.400 -0.004 0.000 2.002 351 K HA -0.427 3.891 4.320 -0.004 0.000 0.209 351 K C 2.263 178.862 176.600 -0.003 0.000 1.048 351 K CA 3.585 59.870 56.287 -0.004 0.000 0.930 351 K CB -0.330 32.166 32.500 -0.006 0.000 0.714 351 K HN -0.671 7.489 8.250 -0.005 0.088 0.438 352 D N -1.264 119.135 120.400 -0.002 0.000 2.182 352 D HA -0.301 4.338 4.640 -0.003 0.000 0.201 352 D C 1.963 178.263 176.300 0.001 0.000 0.986 352 D CA 3.702 57.700 54.000 -0.002 0.000 0.847 352 D CB -0.215 40.583 40.800 -0.003 0.000 0.942 352 D HN -0.381 7.988 8.370 -0.003 0.000 0.467 353 A N -2.416 120.406 122.820 0.002 0.000 1.898 353 A HA -0.199 4.125 4.320 0.006 0.000 0.216 353 A C 2.283 179.869 177.584 0.003 0.000 1.181 353 A CA 2.708 54.747 52.037 0.005 0.000 0.620 353 A CB -0.422 18.582 19.000 0.006 0.000 0.819 353 A HN -0.364 7.661 8.150 0.002 0.127 0.442 354 Q N -2.338 117.463 119.800 0.001 0.000 2.451 354 Q HA -0.098 4.243 4.340 0.002 0.000 0.206 354 Q C 1.714 177.714 176.000 0.000 0.000 0.947 354 Q CA 1.243 57.046 55.803 0.001 0.000 0.937 354 Q CB -0.105 28.632 28.738 -0.000 0.000 1.025 354 Q HN -0.271 7.915 8.270 0.001 0.085 0.511 355 A N -1.939 120.881 122.820 0.000 0.000 2.119 355 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 355 A C 0.744 178.329 177.584 0.001 0.000 1.153 355 A CA 1.204 53.241 52.037 -0.000 0.000 0.692 355 A CB -0.403 18.596 19.000 -0.001 0.000 0.799 355 A HN -0.753 7.194 8.150 0.000 0.203 0.458 356 G N -3.107 105.694 108.800 0.002 0.000 2.777 356 G HA2 -0.017 3.944 3.960 0.002 0.000 0.211 356 G HA3 -0.017 3.945 3.960 0.004 0.000 0.211 356 G C -0.224 174.677 174.900 0.002 0.000 1.149 356 G CA -0.411 44.691 45.100 0.003 0.000 0.785 356 G HN -0.600 7.647 8.290 0.002 0.044 0.536 357 K N 0.661 121.062 120.400 0.002 0.000 2.234 357 K HA 0.018 4.339 4.320 0.002 0.000 0.282 357 K C -0.096 176.505 176.600 0.001 0.000 1.039 357 K CA -0.304 55.984 56.287 0.002 0.000 0.928 357 K CB 0.680 33.181 32.500 0.002 0.000 1.039 357 K HN -0.751 7.332 8.250 0.002 0.168 0.470 358 E N 4.575 124.775 120.200 0.001 0.000 2.458 358 E HA -0.220 4.131 4.350 0.001 0.000 0.264 358 E C -0.572 176.029 176.600 0.000 0.000 1.097 358 E CA -0.252 56.148 56.400 0.001 0.000 0.973 358 E CB 0.174 29.874 29.700 0.001 0.000 0.963 358 E HN 0.179 8.540 8.360 0.001 0.000 0.451 359 P HA -0.073 4.346 4.420 -0.001 0.000 0.239 359 P C -0.825 176.474 177.300 -0.001 0.000 1.184 359 P CA -0.012 63.087 63.100 -0.001 0.000 0.760 359 P CB 0.591 32.291 31.700 -0.001 0.000 0.884 360 G N 0.000 108.800 108.800 -0.000 0.000 5.446 360 G HA2 0.000 nan 3.960 nan 0.000 0.244 360 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 360 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 360 G HN 0.000 8.195 8.290 -0.000 0.095 0.925