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 1olh_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 4.320 4.320 0.001 0.000 0.191 319 K C 0.000 176.599 176.600 -0.001 0.000 0.988 319 K CA 0.000 56.287 56.287 0.000 0.000 0.838 319 K CB 0.000 32.502 32.500 0.003 0.000 1.064 320 K N 1.962 122.360 120.400 -0.004 0.000 6.536 320 K HA -0.178 4.135 4.320 -0.012 0.000 0.703 320 K C -1.478 175.121 176.600 -0.002 0.000 1.892 320 K CA 0.104 56.387 56.287 -0.007 0.000 1.651 320 K CB 0.008 32.503 32.500 -0.009 0.000 1.852 320 K HN 0.083 8.331 8.250 -0.004 0.000 0.324 321 K N 3.516 123.917 120.400 0.001 0.000 2.154 321 K HA 0.116 4.444 4.320 0.013 0.000 0.264 321 K C -1.228 175.380 176.600 0.014 0.000 1.008 321 K CA -1.442 54.853 56.287 0.013 0.000 0.937 321 K CB 0.423 32.938 32.500 0.024 0.000 1.002 321 K HN 0.031 8.279 8.250 -0.004 0.000 0.469 322 P HA -0.006 4.422 4.420 0.015 0.000 0.272 322 P C -1.106 176.220 177.300 0.043 0.000 1.254 322 P CA -0.597 62.518 63.100 0.024 0.000 0.795 322 P CB 0.583 32.297 31.700 0.024 0.000 1.022 323 L N 0.280 121.530 121.223 0.044 0.000 2.325 323 L HA -0.105 4.292 4.340 0.094 0.000 0.284 323 L C 0.306 177.243 176.870 0.110 0.000 1.089 323 L CA -0.149 54.740 54.840 0.081 0.000 0.836 323 L CB -0.528 41.564 42.059 0.054 0.000 1.184 323 L HN 0.005 8.253 8.230 0.030 0.000 0.444 324 D N 6.005 126.518 120.400 0.187 0.000 2.342 324 D HA 0.110 4.776 4.640 0.043 0.000 0.284 324 D C 0.342 176.641 176.300 -0.001 0.000 1.198 324 D CA -0.106 53.943 54.000 0.082 0.000 1.061 324 D CB 0.675 41.513 40.800 0.064 0.000 1.130 324 D HN -0.274 8.276 8.370 0.301 0.000 0.541 325 G N -1.363 107.343 108.800 -0.157 0.000 2.529 325 G HA2 -0.128 3.772 3.960 -0.100 0.000 0.277 325 G HA3 -0.128 3.708 3.960 -0.207 0.000 0.277 325 G C -0.498 174.195 174.900 -0.345 0.000 1.383 325 G CA -0.727 44.254 45.100 -0.198 0.000 1.050 325 G HN -0.116 8.068 8.290 -0.178 0.000 0.526 326 E N -1.192 118.820 120.200 -0.314 0.000 2.683 326 E HA -0.232 4.011 4.350 -0.178 0.000 0.266 326 E C -0.830 175.344 176.600 -0.710 0.000 1.434 326 E CA 0.932 57.096 56.400 -0.394 0.000 1.137 326 E CB 0.458 29.849 29.700 -0.514 0.000 0.992 326 E HN -0.036 8.196 8.360 -0.215 0.000 0.607 327 Y N -1.627 118.312 120.300 -0.601 0.000 2.317 327 Y HA 0.210 4.606 4.550 -0.256 0.000 0.329 327 Y C -0.856 174.749 175.900 -0.492 0.000 1.101 327 Y CA -0.386 57.477 58.100 -0.395 0.000 1.228 327 Y CB 0.581 38.917 38.460 -0.207 0.000 1.123 327 Y HN 0.192 8.066 8.280 -0.676 0.000 0.457 328 F N 3.895 123.892 119.950 0.079 0.000 2.456 328 F HA 0.502 5.066 4.527 0.062 0.000 0.364 328 F C 0.107 175.943 175.800 0.060 0.000 1.092 328 F CA -0.972 57.060 58.000 0.054 0.000 1.125 328 F CB 1.036 40.043 39.000 0.011 0.000 1.543 328 F HN -0.002 8.251 8.300 -0.079 0.000 0.504 329 T N -0.697 114.024 114.554 0.279 0.000 2.792 329 T HA 0.189 4.625 4.350 0.144 0.000 0.303 329 T C -1.728 173.026 174.700 0.090 0.000 1.310 329 T CA -0.481 61.709 62.100 0.151 0.000 1.007 329 T CB 1.775 70.713 68.868 0.117 0.000 1.335 329 T HN 0.025 8.460 8.240 0.325 0.000 0.504 330 L N 0.947 122.203 121.223 0.055 0.000 2.543 330 L HA 0.289 4.620 4.340 -0.015 0.000 0.265 330 L C -1.116 175.753 176.870 -0.000 0.000 0.945 330 L CA 0.619 55.457 54.840 -0.004 0.000 0.869 330 L CB 3.160 45.185 42.059 -0.057 0.000 1.294 330 L HN 0.042 8.315 8.230 0.072 0.000 0.405 331 Q N 4.982 124.772 119.800 -0.018 0.000 2.337 331 Q HA 0.127 4.472 4.340 0.007 0.000 0.255 331 Q C -0.545 175.442 176.000 -0.022 0.000 0.997 331 Q CA -0.080 55.717 55.803 -0.010 0.000 0.925 331 Q CB 0.296 29.026 28.738 -0.014 0.000 1.212 331 Q HN 0.202 8.456 8.270 -0.027 0.000 0.436 332 I N 7.141 127.726 120.570 0.025 0.000 2.307 332 I HA 0.009 4.154 4.170 -0.042 0.000 0.289 332 I C -0.448 175.718 176.117 0.082 0.000 1.021 332 I CA -0.563 60.767 61.300 0.050 0.000 1.224 332 I CB 0.268 38.389 38.000 0.201 0.000 1.376 332 I HN 0.207 8.455 8.210 0.063 0.000 0.470 333 R N 7.348 127.883 120.500 0.058 0.000 2.641 333 R HA -0.009 4.346 4.340 0.026 0.000 0.269 333 R C -0.266 176.090 176.300 0.095 0.000 1.074 333 R CA -0.087 56.044 56.100 0.053 0.000 1.133 333 R CB 0.308 30.631 30.300 0.038 0.000 1.029 333 R HN 0.256 8.548 8.270 0.036 0.000 0.488 334 G N 1.508 110.349 108.800 0.069 0.000 3.391 334 G HA2 -0.184 3.812 3.960 0.059 0.000 0.675 334 G HA3 -0.184 3.836 3.960 0.100 0.000 0.675 334 G C -0.158 174.821 174.900 0.132 0.000 0.899 334 G CA -0.658 44.494 45.100 0.087 0.000 0.755 334 G HN 0.012 8.325 8.290 0.038 0.000 0.475 335 R N 2.527 123.085 120.500 0.097 0.000 2.115 335 R HA -0.338 4.098 4.340 0.160 0.000 0.230 335 R C 1.354 177.787 176.300 0.223 0.000 1.111 335 R CA 2.752 58.938 56.100 0.145 0.000 0.976 335 R CB 0.083 30.422 30.300 0.065 0.000 0.870 335 R HN 0.457 8.763 8.270 0.060 0.000 0.445 336 E N -1.132 119.155 120.200 0.145 0.000 2.012 336 E HA -0.342 4.070 4.350 0.103 0.000 0.197 336 E C 2.284 178.960 176.600 0.127 0.000 1.007 336 E CA 3.775 60.243 56.400 0.113 0.000 0.816 336 E CB -0.280 29.462 29.700 0.070 0.000 0.762 336 E HN 0.260 8.667 8.360 0.111 0.019 0.451 337 R N -2.385 118.202 120.500 0.144 0.000 2.152 337 R HA -0.270 4.077 4.340 0.012 0.000 0.232 337 R C 2.225 178.686 176.300 0.268 0.000 1.117 337 R CA 2.839 59.025 56.100 0.143 0.000 0.981 337 R CB -0.578 29.858 30.300 0.226 0.000 0.870 337 R HN 0.108 8.463 8.270 0.142 0.000 0.451 338 F N 1.387 121.450 119.950 0.188 0.000 2.043 338 F HA -0.450 4.262 4.527 0.308 0.000 0.297 338 F C 1.004 176.902 175.800 0.164 0.000 1.121 338 F CA 3.312 61.436 58.000 0.207 0.000 1.199 338 F CB -0.062 39.006 39.000 0.113 0.000 0.968 338 F HN -0.526 7.890 8.300 0.399 0.123 0.478 339 E N -2.262 117.910 120.200 -0.046 0.000 2.171 339 E HA -0.554 3.560 4.350 -0.393 0.000 0.197 339 E C 2.499 178.980 176.600 -0.198 0.000 0.997 339 E CA 2.934 59.221 56.400 -0.189 0.000 0.810 339 E CB -0.563 29.145 29.700 0.013 0.000 0.738 339 E HN -0.517 8.011 8.360 0.281 0.000 0.467 340 M N -0.159 119.351 119.600 -0.151 0.000 2.086 340 M HA -0.391 3.978 4.480 -0.184 0.000 0.261 340 M C 2.132 178.259 176.300 -0.289 0.000 1.067 340 M CA 3.840 58.999 55.300 -0.235 0.000 1.116 340 M CB 0.088 32.496 32.600 -0.319 0.000 1.348 340 M HN -0.890 7.240 8.290 -0.076 0.114 0.407 341 F N -2.162 117.691 119.950 -0.161 0.000 2.134 341 F HA -0.414 4.057 4.527 -0.093 0.000 0.299 341 F C 1.846 177.523 175.800 -0.205 0.000 1.097 341 F CA 4.156 62.066 58.000 -0.149 0.000 1.264 341 F CB -0.587 38.342 39.000 -0.120 0.000 1.001 341 F HN -0.291 7.942 8.300 -0.111 0.000 0.479 342 R N -0.868 119.522 120.500 -0.184 0.000 2.103 342 R HA -0.546 3.692 4.340 -0.170 0.000 0.242 342 R C 1.645 177.880 176.300 -0.108 0.000 1.142 342 R CA 3.932 59.897 56.100 -0.225 0.000 0.960 342 R CB -0.305 29.748 30.300 -0.411 0.000 0.858 342 R HN -0.094 7.975 8.270 -0.334 0.000 0.439 343 E N -1.274 118.859 120.200 -0.111 0.000 2.058 343 E HA -0.301 4.013 4.350 -0.060 0.000 0.194 343 E C 2.436 179.008 176.600 -0.047 0.000 0.997 343 E CA 3.083 59.439 56.400 -0.073 0.000 0.801 343 E CB -0.610 29.040 29.700 -0.084 0.000 0.746 343 E HN -0.611 7.657 8.360 -0.148 0.004 0.450 344 L N -1.784 119.414 121.223 -0.041 0.000 2.083 344 L HA -0.396 3.933 4.340 -0.019 0.000 0.209 344 L C 2.000 178.877 176.870 0.012 0.000 1.083 344 L CA 2.814 57.649 54.840 -0.009 0.000 0.752 344 L CB -0.707 41.363 42.059 0.018 0.000 0.899 344 L HN -0.825 7.293 8.230 -0.062 0.074 0.433 345 N N -0.921 117.791 118.700 0.019 0.000 2.043 345 N HA -0.424 4.335 4.740 0.032 0.000 0.193 345 N C 1.906 177.421 175.510 0.010 0.000 1.037 345 N CA 3.734 56.797 53.050 0.021 0.000 0.851 345 N CB -0.139 38.360 38.487 0.020 0.000 1.027 345 N HN -0.220 8.074 8.380 0.016 0.096 0.422 346 E N 0.153 120.352 120.200 -0.001 0.000 2.153 346 E HA -0.300 4.055 4.350 0.007 0.000 0.194 346 E C 1.800 178.400 176.600 -0.001 0.000 0.988 346 E CA 3.052 59.452 56.400 0.000 0.000 0.811 346 E CB -0.037 29.660 29.700 -0.006 0.000 0.746 346 E HN -0.460 7.894 8.360 -0.011 0.000 0.466 347 A N 0.545 123.362 122.820 -0.005 0.000 1.841 347 A HA -0.258 4.058 4.320 -0.007 0.000 0.216 347 A C 2.388 179.971 177.584 -0.001 0.000 1.199 347 A CA 3.246 55.279 52.037 -0.005 0.000 0.621 347 A CB -0.873 18.121 19.000 -0.009 0.000 0.835 347 A HN -0.283 7.750 8.150 -0.008 0.112 0.445 348 L N -3.194 118.031 121.223 0.003 0.000 2.131 348 L HA -0.352 3.989 4.340 0.002 0.000 0.210 348 L C 2.552 179.423 176.870 0.002 0.000 1.092 348 L CA 2.638 57.480 54.840 0.003 0.000 0.759 348 L CB -1.899 40.165 42.059 0.007 0.000 0.903 348 L HN -0.397 7.836 8.230 0.005 0.000 0.435 349 E N -0.405 119.797 120.200 0.004 0.000 2.058 349 E HA -0.387 3.963 4.350 0.001 0.000 0.194 349 E C 2.713 179.315 176.600 0.004 0.000 0.997 349 E CA 3.545 59.947 56.400 0.004 0.000 0.801 349 E CB -0.177 29.529 29.700 0.011 0.000 0.746 349 E HN -0.395 7.867 8.360 0.005 0.101 0.450 350 L N -0.678 120.547 121.223 0.003 0.000 2.083 350 L HA -0.346 3.997 4.340 0.004 0.000 0.209 350 L C 1.355 178.226 176.870 0.001 0.000 1.083 350 L CA 2.810 57.651 54.840 0.003 0.000 0.752 350 L CB 0.012 42.072 42.059 0.001 0.000 0.899 350 L HN -0.114 8.117 8.230 0.003 0.000 0.433 351 K N -0.812 119.588 120.400 -0.000 0.000 2.032 351 K HA -0.478 3.842 4.320 -0.001 0.000 0.209 351 K C 2.197 178.796 176.600 -0.001 0.000 1.048 351 K CA 3.704 59.991 56.287 -0.001 0.000 0.927 351 K CB -0.285 32.214 32.500 -0.001 0.000 0.712 351 K HN -0.732 7.434 8.250 -0.000 0.084 0.441 352 D N -1.424 118.975 120.400 -0.002 0.000 2.123 352 D HA -0.252 4.386 4.640 -0.004 0.000 0.196 352 D C 2.792 179.092 176.300 -0.001 0.000 0.992 352 D CA 3.098 57.096 54.000 -0.004 0.000 0.833 352 D CB -0.585 40.210 40.800 -0.008 0.000 0.954 352 D HN -0.423 7.946 8.370 -0.002 0.000 0.455 353 A N -1.722 121.099 122.820 0.001 0.000 2.015 353 A HA -0.130 4.193 4.320 0.004 0.000 0.219 353 A C 1.022 178.608 177.584 0.002 0.000 1.163 353 A CA 2.530 54.569 52.037 0.004 0.000 0.646 353 A CB -0.632 18.371 19.000 0.006 0.000 0.806 353 A HN -0.483 7.580 8.150 0.002 0.088 0.448 354 Q N -2.204 117.597 119.800 0.001 0.000 2.451 354 Q HA -0.116 4.225 4.340 0.001 0.000 0.206 354 Q C 1.757 177.757 176.000 0.001 0.000 0.947 354 Q CA 1.320 57.124 55.803 0.001 0.000 0.937 354 Q CB 0.040 28.778 28.738 0.000 0.000 1.025 354 Q HN -0.350 7.765 8.270 0.001 0.156 0.511 355 A N 0.232 123.052 122.820 0.000 0.000 1.929 355 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 355 A C 0.901 178.485 177.584 0.001 0.000 1.176 355 A CA 2.031 54.068 52.037 -0.000 0.000 0.628 355 A CB -0.465 18.535 19.000 -0.001 0.000 0.816 355 A HN -0.482 7.475 8.150 0.000 0.193 0.444 356 G N -3.254 105.547 108.800 0.001 0.000 2.920 356 G HA2 -0.029 3.932 3.960 0.002 0.000 0.208 356 G HA3 -0.029 3.933 3.960 0.003 0.000 0.208 356 G C 0.031 174.932 174.900 0.002 0.000 1.159 356 G CA -0.438 44.664 45.100 0.002 0.000 0.784 356 G HN -0.094 8.197 8.290 0.001 0.000 0.535 357 K N 0.037 120.438 120.400 0.002 0.000 2.117 357 K HA 0.015 4.336 4.320 0.002 0.000 0.240 357 K C -0.217 176.384 176.600 0.001 0.000 1.031 357 K CA -0.475 55.813 56.287 0.002 0.000 0.909 357 K CB 1.012 33.512 32.500 0.001 0.000 1.097 357 K HN -0.795 7.237 8.250 0.001 0.219 0.492 358 E N 0.788 120.988 120.200 0.001 0.000 2.485 358 E HA -0.170 4.181 4.350 0.001 0.000 0.266 358 E C -0.642 175.958 176.600 0.001 0.000 1.137 358 E CA -0.137 56.263 56.400 0.001 0.000 1.010 358 E CB -0.190 29.510 29.700 0.001 0.000 0.986 358 E HN 0.167 8.527 8.360 0.001 0.000 0.460 359 P HA -0.028 4.392 4.420 0.000 0.000 0.234 359 P C -0.518 176.782 177.300 0.000 0.000 1.167 359 P CA 0.180 63.281 63.100 0.000 0.000 0.763 359 P CB 0.495 32.195 31.700 0.000 0.000 0.835 360 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 8.205 8.290 0.000 0.085 0.925