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 2w2n_1_E DATA FIRST_RESID 285 DATA SEQUENCE NLYFQGAMGT NEcLDNNGGc SYVcNDLKIG YEcLcPDGFQ LVAQRRcED 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 285 N HA 0.000 nan 4.740 nan 0.000 0.220 285 N C 0.000 175.545 175.510 0.058 0.000 1.280 285 N CA 0.000 53.103 53.050 0.089 0.000 0.885 285 N CB 0.000 38.559 38.487 0.120 0.000 1.341 286 L N 1.523 122.779 121.223 0.056 0.000 2.417 286 L HA 0.499 4.844 4.340 0.007 0.000 0.268 286 L C 0.126 177.083 176.870 0.145 0.000 1.158 286 L CA -0.736 54.161 54.840 0.095 0.000 0.819 286 L CB 0.867 42.965 42.059 0.065 0.000 1.112 286 L HN 0.624 nan 8.230 nan 0.000 0.458 287 Y N 1.663 122.007 120.300 0.074 0.000 2.335 287 Y HA 0.083 4.640 4.550 0.011 0.000 0.331 287 Y C 0.024 176.032 175.900 0.181 0.000 1.094 287 Y CA 0.011 58.172 58.100 0.102 0.000 1.253 287 Y CB 0.866 39.366 38.460 0.066 0.000 1.203 287 Y HN 0.450 nan 8.280 nan 0.000 0.508 288 F N 2.990 122.646 119.950 -0.490 0.000 2.432 288 F HA 0.244 4.773 4.527 0.004 0.000 0.247 288 F C 1.034 176.631 175.800 -0.337 0.000 0.972 288 F CA 0.882 58.718 58.000 -0.274 0.000 1.083 288 F CB 0.134 39.016 39.000 -0.197 0.000 1.285 288 F HN 0.587 nan 8.300 nan 0.000 0.693 289 Q N 0.344 119.699 119.800 -0.742 0.000 2.140 289 Q HA 0.402 4.746 4.340 0.007 0.000 0.227 289 Q C 0.107 175.855 176.000 -0.419 0.000 0.798 289 Q CA 0.182 55.621 55.803 -0.606 0.000 0.987 289 Q CB 1.727 30.030 28.738 -0.725 0.000 1.161 289 Q HN 0.703 nan 8.270 nan 0.000 0.480 290 G N 1.302 109.718 108.800 -0.640 0.000 2.685 290 G HA2 -0.038 3.926 3.960 0.007 0.000 0.387 290 G HA3 -0.038 3.926 3.960 0.007 0.000 0.387 290 G C -0.639 174.198 174.900 -0.106 0.000 1.324 290 G CA -0.611 44.350 45.100 -0.232 0.000 0.878 290 G HN 0.325 nan 8.290 nan 0.000 0.527 291 A N -0.270 122.552 122.820 0.003 0.000 2.287 291 A HA 0.783 5.107 4.320 0.007 0.000 0.273 291 A C 0.584 178.173 177.584 0.009 0.000 1.091 291 A CA 0.649 52.691 52.037 0.008 0.000 0.817 291 A CB 1.014 20.034 19.000 0.032 0.000 1.069 291 A HN 1.585 nan 8.150 nan 0.000 0.492 292 M N 1.014 120.617 119.600 0.005 0.000 2.318 292 M HA 0.495 4.979 4.480 0.007 0.000 0.347 292 M C 1.046 177.352 176.300 0.010 0.000 1.175 292 M CA 1.295 56.598 55.300 0.005 0.000 1.075 292 M CB 1.027 33.628 32.600 0.002 0.000 1.614 292 M HN 1.562 nan 8.290 nan 0.000 0.456 293 G N 2.165 110.971 108.800 0.010 0.000 2.159 293 G HA2 -0.202 3.762 3.960 0.007 0.000 0.256 293 G HA3 -0.202 3.762 3.960 0.007 0.000 0.256 293 G C -0.123 174.781 174.900 0.007 0.000 0.977 293 G CA 0.409 45.513 45.100 0.007 0.000 0.652 293 G HN 0.703 nan 8.290 nan 0.000 0.531 294 T N 0.751 115.313 114.554 0.013 0.000 2.795 294 T HA 0.486 4.840 4.350 0.007 0.000 0.282 294 T C -0.051 174.647 174.700 -0.003 0.000 0.980 294 T CA -0.495 61.609 62.100 0.007 0.000 1.012 294 T CB 1.488 70.367 68.868 0.018 0.000 0.936 294 T HN 0.223 nan 8.240 nan 0.000 0.457 295 N N 2.302 120.987 118.700 -0.025 0.000 2.521 295 N HA 0.127 4.872 4.740 0.007 0.000 0.236 295 N C 0.621 176.069 175.510 -0.102 0.000 1.067 295 N CA -0.290 52.729 53.050 -0.051 0.000 0.939 295 N CB 0.917 39.375 38.487 -0.048 0.000 1.201 295 N HN 0.477 nan 8.380 nan 0.000 0.511 296 E N 1.050 121.150 120.200 -0.166 0.000 2.347 296 E HA -0.017 4.337 4.350 0.007 0.000 0.196 296 E C 1.395 177.745 176.600 -0.417 0.000 1.008 296 E CA 0.641 56.844 56.400 -0.329 0.000 0.852 296 E CB -0.040 29.310 29.700 -0.584 0.000 0.783 296 E HN 0.627 nan 8.360 nan 0.000 0.505 297 c N 0.429 118.831 118.600 -0.330 0.000 2.422 297 c HA -0.024 4.550 4.570 0.007 0.000 0.286 297 c C 2.198 176.191 174.090 -0.162 0.000 1.412 297 c CA 0.225 56.407 56.329 -0.245 0.000 1.786 297 c CB -1.067 41.347 42.510 -0.159 0.000 1.835 297 c HN 0.420 nan 8.230 nan 0.000 0.533 298 L N 0.357 121.500 121.223 -0.134 0.000 2.275 298 L HA -0.044 4.300 4.340 0.007 0.000 0.215 298 L C 0.913 177.731 176.870 -0.087 0.000 1.119 298 L CA 1.004 55.789 54.840 -0.092 0.000 0.790 298 L CB -0.448 41.569 42.059 -0.071 0.000 0.919 298 L HN 0.314 nan 8.230 nan 0.000 0.443 299 D N 0.988 121.321 120.400 -0.111 0.000 2.485 299 D HA 0.031 4.676 4.640 0.007 0.000 0.221 299 D C 0.353 176.596 176.300 -0.095 0.000 1.112 299 D CA -0.140 53.807 54.000 -0.090 0.000 0.911 299 D CB -0.206 40.543 40.800 -0.084 0.000 1.019 299 D HN 0.122 nan 8.370 nan 0.000 0.516 300 N N 4.495 123.152 118.700 -0.071 0.000 2.725 300 N HA -0.297 4.447 4.740 0.007 0.000 0.249 300 N C -0.421 175.048 175.510 -0.068 0.000 1.103 300 N CA 0.782 53.798 53.050 -0.057 0.000 0.707 300 N CB -0.996 37.468 38.487 -0.038 0.000 1.043 300 N HN 0.787 nan 8.380 nan 0.000 0.553 301 N N -1.232 117.410 118.700 -0.097 0.000 2.758 301 N HA -0.194 4.550 4.740 0.007 0.000 0.248 301 N C 0.738 176.175 175.510 -0.121 0.000 1.076 301 N CA 1.022 54.007 53.050 -0.107 0.000 0.696 301 N CB -1.404 37.038 38.487 -0.075 0.000 0.979 301 N HN 0.825 nan 8.380 nan 0.000 0.550 302 G N -0.901 107.760 108.800 -0.232 0.000 2.200 302 G HA2 -0.246 3.718 3.960 0.007 0.000 0.268 302 G HA3 -0.246 3.718 3.960 0.007 0.000 0.268 302 G C 1.100 176.023 174.900 0.039 0.000 0.986 302 G CA 1.290 46.218 45.100 -0.288 0.000 0.677 302 G HN 1.681 nan 8.290 nan 0.000 0.532 303 G N -2.402 106.403 108.800 0.010 0.000 2.159 303 G HA2 -0.173 3.791 3.960 0.007 0.000 0.256 303 G HA3 -0.173 3.791 3.960 0.007 0.000 0.256 303 G C 0.608 175.541 174.900 0.055 0.000 0.977 303 G CA 0.639 45.762 45.100 0.039 0.000 0.652 303 G HN 1.584 nan 8.290 nan 0.000 0.531 304 c N 1.569 120.205 118.600 0.061 0.000 2.593 304 c HA 0.555 5.129 4.570 0.007 0.000 0.409 304 c C 2.265 176.378 174.090 0.038 0.000 1.304 304 c CA 0.339 56.705 56.329 0.063 0.000 2.007 304 c CB 1.006 43.557 42.510 0.068 0.000 2.614 304 c HN 0.867 nan 8.230 nan 0.000 0.585 305 S N 1.274 117.006 115.700 0.052 0.000 2.461 305 S HA -0.101 4.373 4.470 0.007 0.000 0.228 305 S C 1.021 175.675 174.600 0.090 0.000 1.005 305 S CA 0.940 59.169 58.200 0.048 0.000 0.942 305 S CB -0.211 63.009 63.200 0.035 0.000 0.776 305 S HN 0.900 nan 8.310 nan 0.000 0.514 306 Y N 1.212 121.479 120.300 -0.055 0.000 3.026 306 Y HA 0.612 5.166 4.550 0.007 0.000 0.160 306 Y C 0.037 175.913 175.900 -0.040 0.000 0.896 306 Y CA -0.554 57.503 58.100 -0.072 0.000 1.769 306 Y CB 0.151 38.541 38.460 -0.116 0.000 1.264 306 Y HN 0.063 nan 8.280 nan 0.000 0.400 307 V N 1.435 121.077 119.914 -0.454 0.000 2.581 307 V HA 0.355 4.479 4.120 0.007 0.000 0.303 307 V C -0.835 175.177 176.094 -0.137 0.000 1.041 307 V CA -0.999 61.019 62.300 -0.469 0.000 0.907 307 V CB 1.243 32.714 31.823 -0.586 0.000 0.994 307 V HN 0.567 nan 8.190 nan 0.000 0.442 308 c N 5.684 124.221 118.600 -0.105 0.000 2.322 308 c HA 0.479 5.053 4.570 0.007 0.000 0.324 308 c C 0.124 174.216 174.090 0.002 0.000 1.284 308 c CA -0.694 55.634 56.329 -0.002 0.000 1.606 308 c CB -0.376 42.108 42.510 -0.043 0.000 2.251 308 c HN 0.998 nan 8.230 nan 0.000 0.502 309 N N 3.778 122.520 118.700 0.070 0.000 2.501 309 N HA 0.148 4.892 4.740 0.007 0.000 0.245 309 N C -1.023 174.544 175.510 0.095 0.000 0.974 309 N CA -0.249 52.833 53.050 0.053 0.000 0.941 309 N CB 0.502 39.015 38.487 0.044 0.000 1.122 309 N HN 0.769 nan 8.380 nan 0.000 0.507 310 D N 4.695 125.125 120.400 0.051 0.000 2.367 310 D HA 0.097 4.741 4.640 0.007 0.000 0.255 310 D C 0.087 176.420 176.300 0.056 0.000 1.300 310 D CA 0.007 54.041 54.000 0.057 0.000 0.959 310 D CB 0.238 41.041 40.800 0.006 0.000 1.064 310 D HN 0.451 nan 8.370 nan 0.000 0.509 311 L N 3.229 124.502 121.223 0.083 0.000 2.453 311 L HA 0.165 4.509 4.340 0.007 0.000 0.261 311 L C 2.066 178.957 176.870 0.035 0.000 1.179 311 L CA -0.708 54.160 54.840 0.046 0.000 0.813 311 L CB 0.565 42.645 42.059 0.035 0.000 1.110 311 L HN 0.284 nan 8.230 nan 0.000 0.466 312 K N 1.506 121.915 120.400 0.014 0.000 2.032 312 K HA -0.040 4.285 4.320 0.007 0.000 0.209 312 K C 0.505 177.108 176.600 0.005 0.000 1.048 312 K CA 1.407 57.698 56.287 0.007 0.000 0.927 312 K CB 0.035 32.534 32.500 -0.002 0.000 0.712 312 K HN 0.447 nan 8.250 nan 0.000 0.441 313 I N 0.807 121.372 120.570 -0.008 0.000 2.330 313 I HA 0.147 4.321 4.170 0.007 0.000 0.289 313 I C 0.938 177.053 176.117 -0.003 0.000 1.001 313 I CA -0.170 61.115 61.300 -0.024 0.000 1.193 313 I CB 1.231 39.187 38.000 -0.074 0.000 1.345 313 I HN 0.416 nan 8.210 nan 0.000 0.461 314 G N 6.194 115.023 108.800 0.049 0.000 2.566 314 G HA2 -0.299 3.665 3.960 0.007 0.000 0.280 314 G HA3 -0.299 3.665 3.960 0.007 0.000 0.280 314 G C -0.791 174.251 174.900 0.237 0.000 1.225 314 G CA 0.870 46.060 45.100 0.149 0.000 0.966 314 G HN 0.984 nan 8.290 nan 0.000 0.560 315 Y N -1.179 119.132 120.300 0.018 0.000 2.818 315 Y HA 0.726 5.275 4.550 -0.002 0.000 0.341 315 Y C -0.820 175.084 175.900 0.006 0.000 1.283 315 Y CA -0.345 57.758 58.100 0.005 0.000 1.075 315 Y CB 0.560 39.022 38.460 0.003 0.000 1.370 315 Y HN 1.269 nan 8.280 nan 0.000 0.448 316 E N 0.356 120.562 120.200 0.010 0.000 2.390 316 E HA 0.686 5.040 4.350 0.007 0.000 0.277 316 E C -1.765 174.883 176.600 0.080 0.000 0.939 316 E CA -1.058 55.286 56.400 -0.094 0.000 0.769 316 E CB 2.091 31.759 29.700 -0.052 0.000 1.251 316 E HN 0.743 nan 8.360 nan 0.000 0.450 317 c N 1.995 120.618 118.600 0.037 0.000 2.388 317 c HA 0.592 5.167 4.570 0.007 0.000 0.362 317 c C -0.518 173.612 174.090 0.066 0.000 1.266 317 c CA -0.530 55.848 56.329 0.082 0.000 2.028 317 c CB -0.328 42.231 42.510 0.081 0.000 2.440 317 c HN 0.514 nan 8.230 nan 0.000 0.547 318 L N 2.090 123.366 121.223 0.088 0.000 2.319 318 L HA 0.676 5.020 4.340 0.007 0.000 0.267 318 L C -0.054 176.949 176.870 0.223 0.000 1.011 318 L CA -0.276 54.637 54.840 0.122 0.000 0.818 318 L CB 1.358 43.482 42.059 0.108 0.000 1.316 318 L HN 0.754 nan 8.230 nan 0.000 0.432 319 c N 1.461 120.178 118.600 0.195 0.000 2.707 319 c HA 0.735 5.310 4.570 0.007 0.000 0.313 319 c C -2.089 172.026 174.090 0.042 0.000 1.209 319 c CA -0.991 55.415 56.329 0.128 0.000 1.635 319 c CB 2.002 44.566 42.510 0.090 0.000 2.206 319 c HN 0.645 nan 8.230 nan 0.000 0.485 320 P HA 0.199 nan 4.420 nan 0.000 0.274 320 P C -0.931 176.427 177.300 0.098 0.000 1.246 320 P CA -0.086 62.885 63.100 -0.215 0.000 0.795 320 P CB 0.412 31.757 31.700 -0.590 0.000 1.006 321 D N -0.091 120.369 120.400 0.099 0.000 2.488 321 D HA 0.276 4.920 4.640 0.007 0.000 0.238 321 D C 1.530 177.922 176.300 0.152 0.000 1.138 321 D CA 1.833 55.899 54.000 0.109 0.000 0.873 321 D CB -0.279 40.557 40.800 0.060 0.000 1.183 321 D HN 0.709 nan 8.370 nan 0.000 0.458 322 G N 1.052 109.879 108.800 0.045 0.000 2.141 322 G HA2 -0.236 3.728 3.960 0.007 0.000 0.242 322 G HA3 -0.236 3.728 3.960 0.007 0.000 0.242 322 G C -0.097 174.567 174.900 -0.392 0.000 0.982 322 G CA -0.348 44.660 45.100 -0.154 0.000 0.662 322 G HN 0.368 nan 8.290 nan 0.000 0.527 323 F N 0.271 120.194 119.950 -0.045 0.000 2.576 323 F HA 0.674 5.205 4.527 0.008 0.000 0.313 323 F C 0.232 176.019 175.800 -0.022 0.000 1.078 323 F CA -0.795 57.181 58.000 -0.041 0.000 0.921 323 F CB 1.861 40.821 39.000 -0.066 0.000 1.232 323 F HN 0.290 nan 8.300 nan 0.000 0.459 324 Q N 1.722 121.619 119.800 0.163 0.000 2.348 324 Q HA 0.702 5.046 4.340 0.007 0.000 0.271 324 Q C -1.710 174.350 176.000 0.101 0.000 1.067 324 Q CA -1.217 54.645 55.803 0.098 0.000 0.839 324 Q CB 2.767 31.533 28.738 0.048 0.000 1.354 324 Q HN 0.631 nan 8.270 nan 0.000 0.447 325 L N 2.383 123.649 121.223 0.072 0.000 2.319 325 L HA 0.343 4.688 4.340 0.007 0.000 0.280 325 L C -1.205 175.690 176.870 0.042 0.000 1.099 325 L CA -0.121 54.755 54.840 0.059 0.000 0.828 325 L CB 1.395 43.481 42.059 0.045 0.000 1.150 325 L HN 0.609 nan 8.230 nan 0.000 0.442 326 V N 5.930 125.869 119.914 0.042 0.000 2.417 326 V HA 0.615 4.739 4.120 0.007 0.000 0.291 326 V C 0.838 176.945 176.094 0.021 0.000 1.024 326 V CA -0.206 62.111 62.300 0.030 0.000 0.861 326 V CB 0.972 32.816 31.823 0.035 0.000 0.985 326 V HN 1.025 nan 8.190 nan 0.000 0.436 327 A N 4.123 126.949 122.820 0.011 0.000 2.832 327 A HA -0.280 4.044 4.320 0.007 0.000 0.280 327 A C 1.105 178.687 177.584 -0.003 0.000 1.464 327 A CA 1.409 53.447 52.037 0.003 0.000 0.804 327 A CB -2.025 16.978 19.000 0.005 0.000 1.020 327 A HN 1.447 nan 8.150 nan 0.000 0.563 328 Q N -3.934 115.864 119.800 -0.004 0.000 2.305 328 Q HA -0.298 4.047 4.340 0.007 0.000 0.203 328 Q C 1.280 177.281 176.000 0.002 0.000 0.663 328 Q CA 2.286 58.080 55.803 -0.016 0.000 1.389 328 Q CB -0.892 27.818 28.738 -0.048 0.000 1.566 328 Q HN 0.881 nan 8.270 nan 0.000 0.755 329 R N -1.143 119.369 120.500 0.020 0.000 2.622 329 R HA 0.307 4.651 4.340 0.007 0.000 0.180 329 R C 0.251 176.577 176.300 0.044 0.000 0.813 329 R CA 0.271 56.394 56.100 0.039 0.000 1.049 329 R CB 0.497 30.818 30.300 0.034 0.000 1.438 329 R HN 0.100 nan 8.270 nan 0.000 0.636 330 R N 0.474 120.997 120.500 0.038 0.000 2.486 330 R HA 0.426 4.770 4.340 0.007 0.000 0.286 330 R C -0.600 175.730 176.300 0.050 0.000 0.999 330 R CA -0.371 55.753 56.100 0.040 0.000 0.993 330 R CB 1.549 31.870 30.300 0.035 0.000 1.084 330 R HN 0.033 nan 8.270 nan 0.000 0.487 331 c N 1.758 120.383 118.600 0.042 0.000 2.358 331 c HA 0.482 5.057 4.570 0.007 0.000 0.342 331 c C -0.032 174.145 174.090 0.145 0.000 1.234 331 c CA -0.541 55.826 56.329 0.064 0.000 1.969 331 c CB 0.576 43.037 42.510 -0.082 0.000 2.346 331 c HN 0.747 nan 8.230 nan 0.000 0.525 332 E N 0.711 121.077 120.200 0.277 0.000 2.433 332 E HA 0.523 4.878 4.350 0.007 0.000 0.278 332 E C -1.393 175.344 176.600 0.228 0.000 0.976 332 E CA -0.500 56.065 56.400 0.275 0.000 0.793 332 E CB 2.189 31.961 29.700 0.120 0.000 1.311 332 E HN 0.806 nan 8.360 nan 0.000 0.460 333 D N 0.000 120.417 120.400 0.029 0.000 6.856 333 D HA 0.000 4.644 4.640 0.007 0.000 0.175 333 D CA 0.000 53.871 54.000 -0.215 0.000 0.868 333 D CB 0.000 40.712 40.800 -0.147 0.000 0.688 333 D HN 0.000 nan 8.370 nan 0.000 0.683