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 1m93_1_C DATA FIRST_RESID 309 DATA SEQUENCE TNEFSADHPF IYVIRHVDGK ILFVGRYSSP T 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 309 T HA 0.000 nan 4.350 nan 0.000 0.228 309 T C 0.000 174.708 174.700 0.014 0.000 1.109 309 T CA 0.000 62.105 62.100 0.009 0.000 1.349 309 T CB 0.000 68.872 68.868 0.007 0.000 0.612 310 N N 2.886 121.597 118.700 0.018 0.000 2.482 310 N HA 0.300 5.041 4.740 0.000 0.000 0.260 310 N C -0.303 175.230 175.510 0.038 0.000 1.236 310 N CA -0.182 52.885 53.050 0.028 0.000 0.938 310 N CB 0.933 39.441 38.487 0.034 0.000 1.128 310 N HN 0.554 nan 8.380 nan 0.000 0.448 311 E N 0.884 121.112 120.200 0.047 0.000 2.248 311 E HA 0.283 4.633 4.350 0.000 0.000 0.267 311 E C -1.232 175.429 176.600 0.100 0.000 0.877 311 E CA -0.546 55.887 56.400 0.056 0.000 0.759 311 E CB 1.908 31.621 29.700 0.021 0.000 1.182 311 E HN 0.413 nan 8.360 nan 0.000 0.418 312 F N 1.981 121.903 119.950 -0.047 0.000 2.359 312 F HA 0.255 4.782 4.527 -0.000 0.000 0.369 312 F C -0.329 175.411 175.800 -0.099 0.000 1.084 312 F CA -0.393 57.564 58.000 -0.072 0.000 1.096 312 F CB 1.061 40.008 39.000 -0.089 0.000 1.335 312 F HN 0.163 nan 8.300 nan 0.000 0.457 313 S N 4.892 120.419 115.700 -0.288 0.000 2.601 313 S HA 0.645 5.115 4.470 0.000 0.000 0.312 313 S C -0.020 174.377 174.600 -0.339 0.000 1.107 313 S CA -0.470 57.611 58.200 -0.198 0.000 1.129 313 S CB 0.435 63.581 63.200 -0.089 0.000 0.982 313 S HN 0.769 nan 8.310 nan 0.000 0.469 314 A N 4.269 126.858 122.820 -0.385 0.000 3.037 314 A HA 0.283 4.604 4.320 0.000 0.000 0.272 314 A C 0.631 178.074 177.584 -0.234 0.000 1.723 314 A CA -0.427 51.303 52.037 -0.512 0.000 1.413 314 A CB -0.433 18.045 19.000 -0.869 0.000 1.112 314 A HN 0.800 nan 8.150 nan 0.000 0.606 315 D N -0.082 120.247 120.400 -0.118 0.000 2.501 315 D HA 0.179 4.819 4.640 0.000 0.000 0.226 315 D C -0.014 176.394 176.300 0.181 0.000 1.198 315 D CA -0.067 53.959 54.000 0.043 0.000 0.830 315 D CB -0.619 40.215 40.800 0.056 0.000 1.014 315 D HN 0.740 nan 8.370 nan 0.000 0.496 316 H N -3.857 115.276 119.070 0.105 0.000 2.990 316 H HA 0.669 5.225 4.556 0.000 0.000 0.336 316 H C -3.085 172.375 175.328 0.220 0.000 1.306 316 H CA -2.045 54.079 56.048 0.126 0.000 1.118 316 H CB -0.107 29.692 29.762 0.061 0.000 1.856 316 H HN -0.328 nan 8.280 nan 0.000 0.538 317 P HA 0.089 nan 4.420 nan 0.000 0.264 317 P C -1.177 176.214 177.300 0.153 0.000 1.183 317 P CA 0.365 63.549 63.100 0.141 0.000 0.763 317 P CB 0.086 31.853 31.700 0.112 0.000 0.807 318 F N 0.695 120.701 119.950 0.093 0.000 2.664 318 F HA 0.720 5.247 4.527 0.000 0.000 0.317 318 F C -1.170 174.733 175.800 0.173 0.000 1.108 318 F CA -1.473 56.569 58.000 0.071 0.000 0.957 318 F CB 0.900 39.899 39.000 -0.001 0.000 1.365 318 F HN 0.019 nan 8.300 nan 0.000 0.475 319 I N 1.678 122.481 120.570 0.388 0.000 2.562 319 I HA 0.458 4.628 4.170 0.000 0.000 0.301 319 I C -1.301 175.086 176.117 0.451 0.000 1.003 319 I CA -1.166 60.287 61.300 0.256 0.000 1.127 319 I CB 2.061 40.129 38.000 0.112 0.000 1.304 319 I HN 0.760 nan 8.210 nan 0.000 0.446 320 Y N 3.257 123.704 120.300 0.245 0.000 2.492 320 Y HA 0.822 5.372 4.550 -0.000 0.000 0.346 320 Y C -1.395 174.594 175.900 0.150 0.000 0.997 320 Y CA -1.235 57.006 58.100 0.235 0.000 1.025 320 Y CB 1.137 39.783 38.460 0.311 0.000 1.263 320 Y HN 0.123 nan 8.280 nan 0.000 0.454 321 V N 5.165 125.198 119.914 0.199 0.000 2.531 321 V HA 0.407 4.527 4.120 0.000 0.000 0.301 321 V C -0.312 175.882 176.094 0.166 0.000 1.034 321 V CA -0.857 61.515 62.300 0.120 0.000 0.865 321 V CB 1.726 33.596 31.823 0.077 0.000 0.995 321 V HN 0.773 nan 8.190 nan 0.000 0.424 322 I N 6.255 126.943 120.570 0.197 0.000 2.315 322 I HA 0.635 4.805 4.170 0.000 0.000 0.291 322 I C 0.244 176.432 176.117 0.119 0.000 1.006 322 I CA -0.224 61.192 61.300 0.193 0.000 1.265 322 I CB 1.003 39.181 38.000 0.297 0.000 1.387 322 I HN 0.765 nan 8.210 nan 0.000 0.475 323 R N 3.302 123.845 120.500 0.071 0.000 2.799 323 R HA 0.522 4.862 4.340 0.000 0.000 0.270 323 R C -1.162 175.170 176.300 0.053 0.000 1.010 323 R CA -1.013 55.105 56.100 0.030 0.000 0.916 323 R CB 0.944 31.273 30.300 0.047 0.000 1.228 323 R HN 0.429 nan 8.270 nan 0.000 0.469 324 H N 0.204 119.294 119.070 0.032 0.000 2.722 324 H HA 0.233 4.789 4.556 -0.000 0.000 0.328 324 H C -0.134 175.204 175.328 0.017 0.000 1.067 324 H CA -0.669 55.393 56.048 0.023 0.000 1.447 324 H CB 1.275 31.044 29.762 0.012 0.000 1.469 324 H HN 0.190 nan 8.280 nan 0.000 0.544 325 V N 4.293 124.296 119.914 0.148 0.000 2.637 325 V HA -0.105 4.015 4.120 0.000 0.000 0.296 325 V C 0.687 176.810 176.094 0.049 0.000 1.046 325 V CA 0.040 62.384 62.300 0.074 0.000 1.066 325 V CB 0.931 32.783 31.823 0.049 0.000 0.968 325 V HN 1.043 nan 8.190 nan 0.000 0.483 326 D N 2.310 122.732 120.400 0.037 0.000 3.059 326 D HA -0.145 4.495 4.640 0.000 0.000 0.220 326 D C 0.468 176.786 176.300 0.030 0.000 1.169 326 D CA 1.744 55.758 54.000 0.023 0.000 0.902 326 D CB -1.046 39.758 40.800 0.007 0.000 1.116 326 D HN 0.960 nan 8.370 nan 0.000 0.417 327 G N -0.781 108.056 108.800 0.061 0.000 3.107 327 G HA2 0.521 4.481 3.960 0.000 0.000 0.233 327 G HA3 0.521 4.481 3.960 0.000 0.000 0.233 327 G C -0.729 174.222 174.900 0.084 0.000 1.168 327 G CA -0.213 44.932 45.100 0.075 0.000 0.801 327 G HN 0.234 nan 8.290 nan 0.000 0.605 328 K N -0.227 120.239 120.400 0.110 0.000 2.126 328 K HA 0.519 4.839 4.320 0.000 0.000 0.257 328 K C -0.341 176.268 176.600 0.016 0.000 1.007 328 K CA -0.537 55.782 56.287 0.053 0.000 0.928 328 K CB 1.679 34.205 32.500 0.043 0.000 1.013 328 K HN 0.307 nan 8.250 nan 0.000 0.473 329 I N 3.488 124.050 120.570 -0.015 0.000 2.533 329 I HA -0.083 4.087 4.170 0.000 0.000 0.284 329 I C 1.053 177.099 176.117 -0.118 0.000 1.109 329 I CA -0.122 61.153 61.300 -0.041 0.000 1.412 329 I CB 0.413 38.396 38.000 -0.028 0.000 1.396 329 I HN 0.614 nan 8.210 nan 0.000 0.543 330 L N 6.320 127.452 121.223 -0.151 0.000 2.286 330 L HA 0.265 4.605 4.340 0.000 0.000 0.203 330 L C -0.204 176.294 176.870 -0.620 0.000 1.068 330 L CA 0.651 55.266 54.840 -0.374 0.000 0.811 330 L CB 0.083 41.959 42.059 -0.305 0.000 0.989 330 L HN 0.389 nan 8.230 nan 0.000 0.467 331 F N -1.431 118.498 119.950 -0.036 0.000 2.631 331 F HA 0.608 5.135 4.527 0.000 0.000 0.308 331 F C -0.687 175.080 175.800 -0.055 0.000 1.097 331 F CA -0.983 57.000 58.000 -0.029 0.000 0.952 331 F CB 2.267 41.272 39.000 0.008 0.000 1.307 331 F HN -0.483 nan 8.300 nan 0.000 0.450 332 V N 1.218 121.178 119.914 0.077 0.000 2.851 332 V HA 0.963 5.083 4.120 0.000 0.000 0.307 332 V C -1.020 174.917 176.094 -0.262 0.000 1.129 332 V CA -0.023 62.220 62.300 -0.095 0.000 0.932 332 V CB 1.742 33.525 31.823 -0.067 0.000 1.024 332 V HN 1.042 nan 8.190 nan 0.000 0.426 333 G N 4.585 112.992 108.800 -0.654 0.000 2.672 333 G HA2 0.700 4.660 3.960 0.000 0.000 0.292 333 G HA3 0.700 4.660 3.960 0.000 0.000 0.292 333 G C -1.732 172.777 174.900 -0.651 0.000 1.375 333 G CA -1.044 43.577 45.100 -0.799 0.000 0.890 333 G HN 0.913 nan 8.290 nan 0.000 0.476 334 R N -0.101 120.234 120.500 -0.275 0.000 2.437 334 R HA 0.472 4.812 4.340 0.000 0.000 0.310 334 R C -1.701 174.593 176.300 -0.009 0.000 0.955 334 R CA -0.827 55.207 56.100 -0.110 0.000 0.851 334 R CB 1.359 31.610 30.300 -0.081 0.000 1.161 334 R HN 0.584 nan 8.270 nan 0.000 0.446 335 Y N 3.416 123.560 120.300 -0.260 0.000 2.454 335 Y HA 0.195 4.745 4.550 0.000 0.000 0.345 335 Y C -0.016 175.674 175.900 -0.350 0.000 0.970 335 Y CA 0.346 58.188 58.100 -0.430 0.000 1.204 335 Y CB 1.508 39.279 38.460 -1.149 0.000 1.122 335 Y HN 0.701 nan 8.280 nan 0.000 0.514 336 S N 2.160 117.697 115.700 -0.271 0.000 2.527 336 S HA 0.120 4.590 4.470 0.000 0.000 0.227 336 S C -0.428 174.094 174.600 -0.130 0.000 1.059 336 S CA 0.475 58.597 58.200 -0.130 0.000 0.919 336 S CB 0.216 63.349 63.200 -0.110 0.000 0.805 336 S HN 0.673 nan 8.310 nan 0.000 0.500 337 S N 1.000 116.473 115.700 -0.378 0.000 2.543 337 S HA 0.542 5.012 4.470 0.000 0.000 0.274 337 S C -3.486 170.871 174.600 -0.406 0.000 1.149 337 S CA -1.459 56.600 58.200 -0.236 0.000 0.866 337 S CB 0.747 63.872 63.200 -0.126 0.000 1.111 337 S HN -0.110 nan 8.310 nan 0.000 0.457 338 P HA 0.361 nan 4.420 nan 0.000 0.265 338 P C -0.291 176.970 177.300 -0.065 0.000 1.193 338 P CA 0.180 63.274 63.100 -0.010 0.000 0.765 338 P CB 0.366 32.124 31.700 0.097 0.000 0.823 339 T N 0.000 114.519 114.554 -0.058 0.000 3.816 339 T HA 0.000 4.350 4.350 0.000 0.000 0.228 339 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 339 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 339 T HN 0.000 nan 8.240 nan 0.000 0.658