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 1olg_1_C 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 0.000 176.607 176.600 0.012 0.000 0.988 319 K CA 0.000 56.293 56.287 0.011 0.000 0.838 319 K CB 0.000 32.505 32.500 0.009 0.000 1.064 320 K N 1.484 121.894 120.400 0.016 0.000 6.958 320 K HA -0.220 4.116 4.320 0.026 0.000 0.740 320 K C -1.526 175.084 176.600 0.016 0.000 2.386 320 K CA 0.960 57.259 56.287 0.020 0.000 1.731 320 K CB -0.320 32.191 32.500 0.019 0.000 1.907 320 K HN 0.176 8.436 8.250 0.017 0.000 0.304 321 K N 2.991 123.402 120.400 0.019 0.000 1.646 321 K HA 0.260 4.587 4.320 0.011 0.000 0.290 321 K C -2.540 174.070 176.600 0.017 0.000 0.812 321 K CA -1.631 54.665 56.287 0.015 0.000 0.389 321 K CB -1.329 31.178 32.500 0.012 0.000 2.951 321 K HN -0.223 8.042 8.250 0.025 0.000 1.045 322 P HA -0.190 4.238 4.420 0.013 0.000 0.250 322 P C -0.633 176.685 177.300 0.028 0.000 1.363 322 P CA -0.037 63.074 63.100 0.017 0.000 0.832 322 P CB 0.109 31.818 31.700 0.016 0.000 1.074 323 L N -0.111 121.131 121.223 0.032 0.000 2.410 323 L HA -0.108 4.267 4.340 0.058 0.000 0.273 323 L C 0.382 177.293 176.870 0.068 0.000 1.152 323 L CA -0.050 54.821 54.840 0.051 0.000 0.855 323 L CB -0.603 41.481 42.059 0.041 0.000 1.129 323 L HN -0.204 8.042 8.230 0.025 0.000 0.463 324 D N 2.629 123.102 120.400 0.121 0.000 2.496 324 D HA 0.183 4.868 4.640 0.075 0.000 0.283 324 D C 0.123 176.457 176.300 0.057 0.000 1.214 324 D CA -0.489 53.586 54.000 0.124 0.000 1.089 324 D CB 0.865 41.819 40.800 0.256 0.000 1.141 324 D HN 0.032 8.496 8.370 0.157 0.000 0.580 325 G N -1.340 107.417 108.800 -0.073 0.000 2.651 325 G HA2 -0.102 3.809 3.960 -0.081 0.000 0.260 325 G HA3 -0.102 3.725 3.960 -0.221 0.000 0.260 325 G C -0.272 174.421 174.900 -0.346 0.000 1.216 325 G CA -0.852 44.139 45.100 -0.182 0.000 0.913 325 G HN -0.072 8.173 8.290 -0.076 0.000 0.535 326 E N -0.971 119.091 120.200 -0.230 0.000 2.683 326 E HA -0.218 4.070 4.350 -0.103 0.000 0.266 326 E C -0.906 175.327 176.600 -0.612 0.000 1.434 326 E CA 0.805 57.061 56.400 -0.239 0.000 1.137 326 E CB 0.543 30.214 29.700 -0.048 0.000 0.992 326 E HN 0.029 8.322 8.360 -0.111 0.000 0.607 327 Y N -2.053 117.961 120.300 -0.477 0.000 2.294 327 Y HA 0.201 4.679 4.550 -0.120 0.000 0.329 327 Y C -0.833 174.730 175.900 -0.561 0.000 1.135 327 Y CA -0.233 57.667 58.100 -0.333 0.000 1.213 327 Y CB 0.927 39.263 38.460 -0.206 0.000 1.141 327 Y HN 0.115 7.973 8.280 -0.702 0.000 0.446 328 F N 2.934 122.936 119.950 0.087 0.000 2.695 328 F HA 0.510 5.076 4.527 0.066 0.000 0.392 328 F C -0.165 175.670 175.800 0.059 0.000 1.209 328 F CA -0.704 57.331 58.000 0.057 0.000 1.138 328 F CB 1.434 40.443 39.000 0.014 0.000 1.557 328 F HN -0.067 8.362 8.300 0.215 0.000 0.496 329 T N -0.535 114.178 114.554 0.265 0.000 2.792 329 T HA 0.203 4.636 4.350 0.138 0.000 0.303 329 T C -1.723 173.031 174.700 0.090 0.000 1.310 329 T CA -0.456 61.730 62.100 0.143 0.000 1.007 329 T CB 1.604 70.535 68.868 0.105 0.000 1.335 329 T HN 0.032 8.466 8.240 0.324 0.000 0.504 330 L N 0.765 122.019 121.223 0.052 0.000 2.543 330 L HA 0.300 4.635 4.340 -0.009 0.000 0.265 330 L C -1.103 175.768 176.870 0.000 0.000 0.945 330 L CA 0.582 55.419 54.840 -0.005 0.000 0.869 330 L CB 3.166 45.183 42.059 -0.069 0.000 1.294 330 L HN 0.015 8.286 8.230 0.068 0.000 0.405 331 Q N 4.673 124.465 119.800 -0.014 0.000 2.337 331 Q HA 0.143 4.492 4.340 0.014 0.000 0.255 331 Q C -0.461 175.532 176.000 -0.012 0.000 0.997 331 Q CA -0.060 55.741 55.803 -0.003 0.000 0.925 331 Q CB 0.370 29.104 28.738 -0.006 0.000 1.212 331 Q HN 0.186 8.443 8.270 -0.022 0.000 0.436 332 I N 6.769 127.363 120.570 0.040 0.000 2.307 332 I HA 0.039 4.206 4.170 -0.005 0.000 0.289 332 I C -0.420 175.756 176.117 0.099 0.000 1.021 332 I CA -0.631 60.716 61.300 0.079 0.000 1.224 332 I CB 0.419 38.572 38.000 0.254 0.000 1.376 332 I HN 0.277 8.530 8.210 0.072 0.000 0.470 333 R N 8.093 128.637 120.500 0.074 0.000 2.594 333 R HA 0.114 4.474 4.340 0.032 0.000 0.272 333 R C 0.014 176.373 176.300 0.099 0.000 1.074 333 R CA 0.150 56.286 56.100 0.061 0.000 1.105 333 R CB 0.516 30.843 30.300 0.046 0.000 1.008 333 R HN 0.372 8.677 8.270 0.058 0.000 0.472 334 G N 1.359 110.201 108.800 0.070 0.000 3.153 334 G HA2 -0.164 3.831 3.960 0.058 0.000 0.686 334 G HA3 -0.164 3.857 3.960 0.102 0.000 0.686 334 G C -0.306 174.670 174.900 0.127 0.000 0.995 334 G CA -0.890 44.262 45.100 0.087 0.000 0.783 334 G HN 0.069 8.382 8.290 0.038 0.000 0.551 335 R N 1.950 122.508 120.500 0.095 0.000 2.119 335 R HA -0.236 4.193 4.340 0.147 0.000 0.222 335 R C 1.249 177.677 176.300 0.214 0.000 1.088 335 R CA 2.455 58.638 56.100 0.138 0.000 0.984 335 R CB 0.144 30.481 30.300 0.062 0.000 0.884 335 R HN 0.454 8.761 8.270 0.062 0.000 0.447 336 E N -1.042 119.241 120.200 0.138 0.000 2.005 336 E HA -0.326 4.082 4.350 0.097 0.000 0.198 336 E C 2.567 179.237 176.600 0.116 0.000 1.010 336 E CA 3.702 60.166 56.400 0.106 0.000 0.825 336 E CB -0.485 29.254 29.700 0.064 0.000 0.769 336 E HN 0.225 8.649 8.360 0.106 0.000 0.456 337 R N -2.087 118.488 120.500 0.125 0.000 2.159 337 R HA -0.265 4.065 4.340 -0.017 0.000 0.237 337 R C 2.211 178.641 176.300 0.217 0.000 1.131 337 R CA 2.591 58.753 56.100 0.104 0.000 0.982 337 R CB -0.411 29.985 30.300 0.161 0.000 0.868 337 R HN 0.056 8.401 8.270 0.124 0.000 0.453 338 F N 1.216 121.263 119.950 0.163 0.000 2.046 338 F HA -0.447 4.263 4.527 0.305 0.000 0.297 338 F C 1.007 176.898 175.800 0.151 0.000 1.123 338 F CA 3.271 61.388 58.000 0.195 0.000 1.199 338 F CB -0.106 38.961 39.000 0.111 0.000 0.972 338 F HN -0.679 7.723 8.300 0.381 0.127 0.474 339 E N -1.958 118.221 120.200 -0.035 0.000 2.171 339 E HA -0.548 3.590 4.350 -0.354 0.000 0.197 339 E C 2.459 178.943 176.600 -0.194 0.000 0.997 339 E CA 2.801 59.097 56.400 -0.172 0.000 0.810 339 E CB -0.489 29.220 29.700 0.015 0.000 0.738 339 E HN -0.550 7.968 8.360 0.264 0.000 0.467 340 M N 0.495 120.001 119.600 -0.157 0.000 2.067 340 M HA -0.375 3.993 4.480 -0.186 0.000 0.260 340 M C 1.718 177.845 176.300 -0.290 0.000 1.069 340 M CA 4.013 59.170 55.300 -0.239 0.000 1.117 340 M CB 0.128 32.531 32.600 -0.328 0.000 1.334 340 M HN -0.904 7.211 8.290 -0.088 0.122 0.407 341 F N -2.083 117.767 119.950 -0.167 0.000 2.102 341 F HA -0.420 4.046 4.527 -0.101 0.000 0.298 341 F C 1.889 177.561 175.800 -0.213 0.000 1.105 341 F CA 4.152 62.057 58.000 -0.159 0.000 1.239 341 F CB -0.585 38.335 39.000 -0.134 0.000 0.991 341 F HN -0.322 7.888 8.300 -0.151 0.000 0.474 342 R N -0.928 119.459 120.500 -0.188 0.000 2.103 342 R HA -0.547 3.695 4.340 -0.163 0.000 0.242 342 R C 1.568 177.801 176.300 -0.112 0.000 1.142 342 R CA 3.808 59.772 56.100 -0.227 0.000 0.960 342 R CB -0.353 29.692 30.300 -0.424 0.000 0.858 342 R HN -0.073 7.986 8.270 -0.351 0.000 0.439 343 E N -0.840 119.291 120.200 -0.115 0.000 2.058 343 E HA -0.313 3.999 4.350 -0.062 0.000 0.194 343 E C 2.571 179.142 176.600 -0.049 0.000 0.997 343 E CA 3.448 59.803 56.400 -0.075 0.000 0.801 343 E CB -0.531 29.118 29.700 -0.086 0.000 0.746 343 E HN -0.518 7.743 8.360 -0.152 0.007 0.450 344 L N -1.996 119.201 121.223 -0.044 0.000 2.131 344 L HA -0.390 3.937 4.340 -0.022 0.000 0.210 344 L C 2.048 178.922 176.870 0.006 0.000 1.092 344 L CA 2.718 57.550 54.840 -0.013 0.000 0.759 344 L CB -0.721 41.343 42.059 0.009 0.000 0.903 344 L HN -0.766 7.426 8.230 -0.064 0.000 0.435 345 N N -0.272 118.434 118.700 0.011 0.000 2.025 345 N HA -0.442 4.312 4.740 0.024 0.000 0.194 345 N C 1.366 176.879 175.510 0.005 0.000 1.044 345 N CA 3.818 56.877 53.050 0.014 0.000 0.851 345 N CB -0.043 38.450 38.487 0.009 0.000 1.036 345 N HN -0.167 8.102 8.380 0.006 0.114 0.422 346 E N 0.277 120.474 120.200 -0.004 0.000 2.153 346 E HA -0.310 4.043 4.350 0.006 0.000 0.194 346 E C 2.006 178.604 176.600 -0.003 0.000 0.988 346 E CA 2.872 59.272 56.400 -0.001 0.000 0.811 346 E CB -0.067 29.630 29.700 -0.006 0.000 0.746 346 E HN -0.379 7.973 8.360 -0.014 0.000 0.466 347 A N 0.335 123.151 122.820 -0.007 0.000 1.858 347 A HA -0.238 4.077 4.320 -0.008 0.000 0.216 347 A C 2.309 179.891 177.584 -0.003 0.000 1.190 347 A CA 3.244 55.276 52.037 -0.007 0.000 0.617 347 A CB -0.731 18.261 19.000 -0.012 0.000 0.827 347 A HN -0.337 7.692 8.150 -0.010 0.114 0.443 348 L N -2.573 118.649 121.223 -0.001 0.000 2.027 348 L HA -0.318 4.021 4.340 -0.002 0.000 0.206 348 L C 2.565 179.435 176.870 -0.000 0.000 1.074 348 L CA 2.711 57.551 54.840 -0.000 0.000 0.745 348 L CB -1.378 40.682 42.059 0.002 0.000 0.898 348 L HN -0.204 8.026 8.230 0.001 0.000 0.433 349 E N -1.387 118.815 120.200 0.002 0.000 2.160 349 E HA -0.323 4.171 4.350 0.001 -0.144 0.195 349 E C 2.998 179.600 176.600 0.004 0.000 0.991 349 E CA 2.889 59.292 56.400 0.004 0.000 0.810 349 E CB -0.355 29.352 29.700 0.010 0.000 0.742 349 E HN -0.350 8.012 8.360 0.004 0.000 0.466 350 L N -0.152 121.073 121.223 0.003 0.000 2.017 350 L HA -0.333 4.009 4.340 0.004 0.000 0.208 350 L C 1.251 178.122 176.870 0.001 0.000 1.073 350 L CA 2.929 57.770 54.840 0.002 0.000 0.745 350 L CB -0.036 42.023 42.059 0.000 0.000 0.894 350 L HN -0.047 8.066 8.230 0.002 0.119 0.432 351 K N -1.015 119.384 120.400 -0.000 0.000 2.063 351 K HA -0.476 3.843 4.320 -0.001 0.000 0.208 351 K C 2.158 178.757 176.600 -0.001 0.000 1.048 351 K CA 3.453 59.739 56.287 -0.001 0.000 0.928 351 K CB -0.399 32.100 32.500 -0.003 0.000 0.713 351 K HN -0.791 7.458 8.250 -0.001 0.000 0.442 352 D N -1.361 119.038 120.400 -0.001 0.000 2.149 352 D HA -0.272 4.367 4.640 -0.002 0.000 0.198 352 D C 1.859 178.160 176.300 0.002 0.000 0.990 352 D CA 3.633 57.633 54.000 -0.001 0.000 0.839 352 D CB -0.238 40.561 40.800 -0.002 0.000 0.948 352 D HN -0.494 7.871 8.370 -0.001 0.005 0.460 353 A N -2.704 120.119 122.820 0.004 0.000 2.015 353 A HA -0.112 4.212 4.320 0.007 0.000 0.219 353 A C 1.121 178.708 177.584 0.004 0.000 1.163 353 A CA 2.371 54.411 52.037 0.006 0.000 0.646 353 A CB -0.578 18.426 19.000 0.007 0.000 0.806 353 A HN -0.643 7.409 8.150 0.004 0.100 0.448 354 Q N -4.205 115.597 119.800 0.003 0.000 2.432 354 Q HA -0.159 4.182 4.340 0.002 0.000 0.205 354 Q C 0.612 176.613 176.000 0.001 0.000 0.945 354 Q CA 0.698 56.502 55.803 0.002 0.000 0.924 354 Q CB 0.460 29.199 28.738 0.001 0.000 1.016 354 Q HN -0.420 7.703 8.270 0.002 0.148 0.503 355 A N -0.761 122.060 122.820 0.001 0.000 1.840 355 A HA -0.075 4.246 4.320 0.001 0.000 0.214 355 A C 1.258 178.843 177.584 0.002 0.000 1.198 355 A CA 1.632 53.670 52.037 0.001 0.000 0.608 355 A CB -0.083 18.917 19.000 0.000 0.000 0.839 355 A HN -0.607 7.354 8.150 0.002 0.190 0.443 356 G N -2.053 106.749 108.800 0.003 0.000 2.776 356 G HA2 -0.141 3.821 3.960 0.004 0.000 0.209 356 G HA3 -0.141 3.822 3.960 0.005 0.000 0.209 356 G C -0.971 173.931 174.900 0.004 0.000 1.145 356 G CA -0.096 45.006 45.100 0.004 0.000 0.791 356 G HN -0.407 7.885 8.290 0.003 0.000 0.530 357 K N -0.391 120.011 120.400 0.003 0.000 2.205 357 K HA -0.007 4.316 4.320 0.004 0.000 0.279 357 K C -0.174 176.427 176.600 0.003 0.000 1.027 357 K CA -0.409 55.880 56.287 0.003 0.000 0.932 357 K CB 0.622 33.124 32.500 0.003 0.000 1.032 357 K HN -0.696 7.351 8.250 0.003 0.205 0.466 358 E N 4.923 125.125 120.200 0.003 0.000 2.502 358 E HA -0.160 4.191 4.350 0.002 0.000 0.261 358 E C -0.522 176.079 176.600 0.002 0.000 0.974 358 E CA -0.670 55.731 56.400 0.002 0.000 0.936 358 E CB 0.249 29.951 29.700 0.002 0.000 0.926 358 E HN 0.272 8.634 8.360 0.003 0.000 0.459 359 P HA -0.068 4.352 4.420 0.001 0.000 0.216 359 P C 0.133 177.434 177.300 0.001 0.000 1.153 359 P CA 0.026 63.126 63.100 0.001 0.000 0.848 359 P CB 0.596 32.296 31.700 0.001 0.000 0.787 360 G N 0.000 108.801 108.800 0.001 0.000 5.446 360 G HA2 0.000 nan 3.960 nan 0.000 0.244 360 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 360 G CA 0.000 45.100 45.100 0.001 0.000 0.502 360 G HN 0.000 8.291 8.290 0.001 0.000 0.925