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 2c6a_1_A DATA FIRST_RESID 290 DATA SEQUENCE SFEEDPEISL ADYWKCTSCN EMNPPLPSHC NRCWALRENW LPEDKG 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 290 S HA 0.000 4.494 4.470 0.041 0.000 0.327 290 S C 0.000 174.594 174.600 -0.010 0.000 1.055 290 S CA 0.000 58.202 58.200 0.003 0.000 1.107 290 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 291 F N 3.239 123.167 119.950 -0.036 0.000 2.547 291 F HA 0.362 4.857 4.527 -0.053 0.000 0.316 291 F C -0.992 174.792 175.800 -0.027 0.000 1.121 291 F CA 0.150 58.125 58.000 -0.043 0.000 0.911 291 F CB 1.961 40.930 39.000 -0.051 0.000 1.179 291 F HN 0.141 8.546 8.300 0.175 0.000 0.443 292 E N 3.473 123.894 120.200 0.369 0.000 2.355 292 E HA 0.132 4.582 4.350 0.167 0.000 0.261 292 E C -1.590 175.154 176.600 0.240 0.000 0.943 292 E CA -1.484 55.045 56.400 0.216 0.000 0.806 292 E CB 2.322 32.083 29.700 0.101 0.000 1.286 292 E HN 0.034 8.577 8.360 0.305 0.000 0.424 293 E N 0.557 120.832 120.200 0.125 0.000 2.383 293 E HA -0.184 4.215 4.350 0.081 0.000 0.257 293 E C -0.845 175.820 176.600 0.109 0.000 1.079 293 E CA 1.344 57.800 56.400 0.093 0.000 0.934 293 E CB 0.161 29.892 29.700 0.051 0.000 0.978 293 E HN 0.035 8.451 8.360 0.093 0.000 0.462 294 D N 5.536 126.016 120.400 0.134 0.000 2.968 294 D HA 0.275 4.972 4.640 0.096 0.000 0.301 294 D C -1.717 174.650 176.300 0.111 0.000 1.226 294 D CA -1.834 52.243 54.000 0.129 0.000 0.746 294 D CB 0.294 41.194 40.800 0.167 0.000 1.278 294 D HN 0.016 8.468 8.370 0.136 0.000 0.544 295 P HA -0.049 4.399 4.420 0.048 0.000 0.221 295 P C 0.304 177.638 177.300 0.056 0.000 1.150 295 P CA 0.941 64.072 63.100 0.052 0.000 0.800 295 P CB 0.279 31.998 31.700 0.032 0.000 0.787 296 E N -1.759 118.476 120.200 0.059 0.000 2.170 296 E HA -0.107 4.271 4.350 0.047 0.000 0.191 296 E C -0.279 176.364 176.600 0.071 0.000 0.981 296 E CA 1.107 57.540 56.400 0.055 0.000 0.830 296 E CB 0.201 29.929 29.700 0.046 0.000 0.775 296 E HN 0.393 8.758 8.360 0.060 0.030 0.470 297 I N -0.714 119.912 120.570 0.092 0.000 2.719 297 I HA 0.137 4.376 4.170 0.116 0.000 0.275 297 I C -1.520 174.695 176.117 0.162 0.000 1.228 297 I CA -0.879 60.494 61.300 0.121 0.000 1.035 297 I CB 0.441 38.509 38.000 0.114 0.000 1.286 297 I HN -0.566 7.605 8.210 0.094 0.095 0.531 298 S N 3.666 119.463 115.700 0.161 0.000 2.576 298 S HA -0.003 4.682 4.470 0.246 -0.067 0.276 298 S C 1.696 176.387 174.600 0.151 0.000 1.339 298 S CA -0.936 57.379 58.200 0.191 0.000 1.039 298 S CB 1.702 64.997 63.200 0.159 0.000 0.902 298 S HN -0.592 7.799 8.310 0.135 0.000 0.516 299 L N 3.462 124.681 121.223 -0.008 0.000 2.353 299 L HA -0.300 3.394 4.340 -1.077 0.000 0.220 299 L C 1.682 178.372 176.870 -0.300 0.000 1.133 299 L CA 2.982 57.450 54.840 -0.619 0.000 0.798 299 L CB -0.418 41.060 42.059 -0.968 0.000 0.922 299 L HN 0.618 8.965 8.230 0.194 0.000 0.445 300 A N -3.472 119.356 122.820 0.013 0.000 1.972 300 A HA -0.348 3.990 4.320 0.030 0.000 0.219 300 A C 0.413 178.080 177.584 0.137 0.000 1.169 300 A CA 2.113 54.189 52.037 0.066 0.000 0.635 300 A CB -0.670 18.378 19.000 0.081 0.000 0.810 300 A HN 0.022 8.179 8.150 0.099 0.052 0.446 301 D N -3.738 116.783 120.400 0.202 0.000 2.348 301 D HA -0.111 4.634 4.640 0.175 0.000 0.216 301 D C 0.175 176.677 176.300 0.336 0.000 0.970 301 D CA 1.447 55.587 54.000 0.233 0.000 0.889 301 D CB 0.276 41.198 40.800 0.203 0.000 0.912 301 D HN -0.568 7.787 8.370 0.195 0.132 0.524 302 Y N -2.395 117.951 120.300 0.078 0.000 2.341 302 Y HA -0.253 4.443 4.550 0.111 -0.079 0.357 302 Y C 0.371 176.371 175.900 0.167 0.000 1.261 302 Y CA 1.186 59.323 58.100 0.061 0.000 1.547 302 Y CB 0.553 38.962 38.460 -0.085 0.000 1.363 302 Y HN -0.582 7.831 8.280 0.539 0.191 0.692 303 W N -4.267 117.082 121.300 0.083 0.000 3.032 303 W HA 0.360 5.055 4.660 0.058 0.000 0.341 303 W C -2.214 174.324 176.519 0.031 0.000 1.202 303 W CA -1.965 55.401 57.345 0.035 0.000 1.132 303 W CB 2.007 31.454 29.460 -0.022 0.000 1.465 303 W HN 0.760 8.644 8.180 -0.317 0.106 0.576 304 K N 2.719 123.274 120.400 0.257 0.000 2.367 304 K HA 0.525 4.974 4.320 -0.113 -0.197 0.263 304 K C -0.620 176.116 176.600 0.227 0.000 1.000 304 K CA -1.522 54.815 56.287 0.083 0.000 0.891 304 K CB 1.550 34.101 32.500 0.086 0.000 1.117 304 K HN 0.132 8.623 8.250 0.402 0.000 0.443 305 C N 9.070 128.393 119.300 0.038 0.000 2.648 305 C HA -0.049 4.789 4.460 0.630 0.000 0.406 305 C C 1.105 176.191 174.990 0.160 0.000 1.406 305 C CA 0.018 59.179 59.018 0.239 0.000 1.610 305 C CB 2.065 29.831 27.740 0.043 0.000 2.451 305 C HN 0.845 8.918 8.230 -0.261 0.000 0.608 306 T N 6.526 121.193 114.554 0.189 0.000 3.098 306 T HA -0.197 4.214 4.350 0.102 0.000 0.266 306 T C 0.311 175.067 174.700 0.093 0.000 1.145 306 T CA 2.169 64.341 62.100 0.120 0.000 1.092 306 T CB -0.480 68.456 68.868 0.114 0.000 0.908 306 T HN 0.373 8.763 8.240 0.250 0.000 0.526 307 S N 1.876 117.636 115.700 0.101 0.000 2.311 307 S HA -0.082 4.432 4.470 0.073 0.000 0.209 307 S C 1.325 175.958 174.600 0.054 0.000 1.029 307 S CA 2.388 60.635 58.200 0.079 0.000 0.968 307 S CB 0.820 64.076 63.200 0.093 0.000 0.946 307 S HN -0.286 8.029 8.310 0.130 0.073 0.450 308 C N -2.877 116.449 119.300 0.044 0.000 2.735 308 C HA 0.197 4.671 4.460 0.024 0.000 0.271 308 C C 0.206 175.201 174.990 0.009 0.000 1.281 308 C CA -0.485 58.546 59.018 0.022 0.000 1.719 308 C CB 2.858 30.606 27.740 0.014 0.000 2.024 308 C HN -0.470 7.791 8.230 0.051 0.000 0.566 309 N N -1.818 116.887 118.700 0.009 0.000 2.920 309 N HA -0.364 4.536 4.740 0.013 -0.153 0.247 309 N C -1.656 173.827 175.510 -0.046 0.000 1.123 309 N CA 1.211 54.259 53.050 -0.003 0.000 0.711 309 N CB -1.575 36.915 38.487 0.005 0.000 1.065 309 N HN 0.022 8.417 8.380 0.025 0.000 0.554 310 E N -2.164 117.982 120.200 -0.090 0.000 2.318 310 E HA 0.085 4.370 4.350 -0.108 0.000 0.265 310 E C -0.965 175.477 176.600 -0.263 0.000 1.069 310 E CA -1.013 55.296 56.400 -0.151 0.000 0.893 310 E CB 1.995 31.600 29.700 -0.159 0.000 1.076 310 E HN -0.253 8.062 8.360 -0.076 0.000 0.414 311 M N 0.922 120.378 119.600 -0.241 0.000 2.300 311 M HA 0.749 5.252 4.480 -0.349 -0.233 0.348 311 M C -0.384 175.672 176.300 -0.406 0.000 1.151 311 M CA -0.456 54.684 55.300 -0.267 0.000 1.046 311 M CB 2.183 34.742 32.600 -0.068 0.000 1.647 311 M HN 0.206 8.393 8.290 -0.172 0.000 0.451 312 N N 2.584 120.815 118.700 -0.781 0.000 2.416 312 N HA 0.627 4.970 4.740 -0.662 0.000 0.276 312 N C -3.281 171.411 175.510 -1.363 0.000 1.261 312 N CA -1.469 50.970 53.050 -1.019 0.000 0.790 312 N CB 3.324 40.996 38.487 -1.357 0.000 1.554 312 N HN 0.301 8.162 8.380 -0.866 0.000 0.481 313 P HA 0.506 3.479 4.420 -2.412 0.000 0.277 313 P C -1.684 175.452 177.300 -0.272 0.000 1.271 313 P CA -1.829 60.416 63.100 -1.424 0.000 0.795 313 P CB -0.134 31.034 31.700 -0.887 0.000 1.101 314 P HA -0.040 4.443 4.420 0.104 0.000 0.225 314 P C 0.271 177.554 177.300 -0.027 0.000 1.156 314 P CA 1.536 64.660 63.100 0.041 0.000 0.787 314 P CB 0.261 32.002 31.700 0.068 0.000 0.802 315 L N -1.390 119.800 121.223 -0.054 0.000 1.990 315 L HA -0.106 4.209 4.340 -0.042 0.000 0.213 315 L C -0.304 176.504 176.870 -0.103 0.000 1.072 315 L CA 2.053 56.856 54.840 -0.061 0.000 0.755 315 L CB -1.946 40.079 42.059 -0.057 0.000 0.889 315 L HN -0.139 8.005 8.230 -0.078 0.039 0.432 316 P HA 0.231 4.498 4.420 -0.256 0.000 0.317 316 P C -1.357 175.721 177.300 -0.370 0.000 1.307 316 P CA -0.828 62.142 63.100 -0.216 0.000 0.749 316 P CB 1.575 33.191 31.700 -0.141 0.000 1.377 317 S N -5.522 109.769 115.700 -0.681 0.000 3.084 317 S HA 0.071 3.869 4.470 -1.120 0.000 0.262 317 S C -0.743 173.274 174.600 -0.971 0.000 1.081 317 S CA 0.526 58.068 58.200 -1.096 0.000 0.855 317 S CB 1.946 64.241 63.200 -1.509 0.000 0.857 317 S HN -0.066 7.779 8.310 -0.775 0.000 0.449 318 H N -0.703 118.059 119.070 -0.513 0.000 2.481 318 H HA 0.197 4.799 4.556 -0.172 -0.149 0.339 318 H C -0.294 175.041 175.328 0.011 0.000 1.131 318 H CA -2.313 53.543 56.048 -0.320 0.000 1.301 318 H CB 0.585 29.896 29.762 -0.751 0.000 1.476 318 H HN -0.365 6.943 8.280 -1.619 0.000 0.529 319 C N 2.437 121.949 119.300 0.353 0.000 2.563 319 C HA -0.249 4.230 4.460 -0.196 -0.136 0.411 319 C C 1.008 175.983 174.990 -0.025 0.000 1.386 319 C CA 0.175 59.218 59.018 0.041 0.000 1.703 319 C CB 0.414 28.166 27.740 0.021 0.000 2.596 319 C HN 0.187 8.617 8.230 0.434 0.059 0.605 320 N N 8.864 127.508 118.700 -0.092 0.000 2.482 320 N HA -0.120 4.607 4.740 -0.022 0.000 0.220 320 N C -0.523 174.992 175.510 0.009 0.000 1.255 320 N CA 1.453 54.477 53.050 -0.042 0.000 0.850 320 N CB -0.456 37.986 38.487 -0.075 0.000 1.127 320 N HN 0.422 9.079 8.380 -0.185 -0.388 0.475 321 R N -2.466 118.058 120.500 0.039 0.000 4.126 321 R HA 0.143 4.515 4.340 0.052 0.000 0.128 321 R C 0.293 176.653 176.300 0.101 0.000 0.687 321 R CA 1.024 57.155 56.100 0.052 0.000 1.049 321 R CB 1.020 31.325 30.300 0.008 0.000 1.559 321 R HN -0.312 7.851 8.270 0.043 0.133 0.455 322 C N -3.502 115.864 119.300 0.110 0.000 2.799 322 C HA 0.322 4.852 4.460 0.116 0.000 0.267 322 C C 0.100 175.252 174.990 0.270 0.000 1.257 322 C CA -1.174 57.929 59.018 0.141 0.000 1.702 322 C CB 0.812 28.612 27.740 0.100 0.000 1.934 322 C HN -0.377 7.901 8.230 0.080 0.000 0.594 323 W N -0.238 121.071 121.300 0.016 0.000 3.750 323 W HA -0.457 4.371 4.660 0.041 -0.144 0.329 323 W C -0.976 175.598 176.519 0.092 0.000 1.247 323 W CA 0.242 57.590 57.345 0.004 0.000 0.698 323 W CB -2.014 27.368 29.460 -0.131 0.000 2.324 323 W HN -0.239 7.942 8.180 0.215 0.128 1.357 324 A N -0.031 122.940 122.820 0.252 0.000 2.993 324 A HA -0.077 4.368 4.320 0.208 0.000 0.281 324 A C -0.209 177.479 177.584 0.173 0.000 1.847 324 A CA -0.072 52.096 52.037 0.218 0.000 1.470 324 A CB -1.391 17.729 19.000 0.199 0.000 1.028 324 A HN -0.169 8.086 8.150 0.216 0.025 0.604 325 L N 3.162 124.467 121.223 0.136 0.000 2.771 325 L HA -0.312 3.942 4.340 -0.302 -0.094 0.278 325 L C -0.056 176.648 176.870 -0.277 0.000 1.175 325 L CA 0.718 55.487 54.840 -0.118 0.000 0.973 325 L CB -0.922 41.158 42.059 0.036 0.000 1.286 325 L HN 0.016 8.357 8.230 0.246 0.037 0.481 326 R N 5.495 125.576 120.500 -0.697 0.000 2.777 326 R HA -0.324 3.753 4.340 -0.440 0.000 0.268 326 R C 0.696 176.924 176.300 -0.120 0.000 0.979 326 R CA 1.815 57.500 56.100 -0.690 0.000 1.117 326 R CB 0.720 30.226 30.300 -1.324 0.000 0.985 326 R HN 0.073 7.633 8.270 -0.944 0.143 0.442 327 E N -0.114 120.185 120.200 0.165 0.000 2.367 327 E HA -0.072 4.555 4.350 0.461 0.000 0.204 327 E C -0.926 175.831 176.600 0.262 0.000 0.840 327 E CA 1.322 57.912 56.400 0.316 0.000 1.051 327 E CB 1.376 31.160 29.700 0.139 0.000 1.051 327 E HN 0.493 8.878 8.360 0.043 0.000 0.509 328 N N -0.098 118.736 118.700 0.224 0.000 2.955 328 N HA 0.081 4.779 4.740 -0.070 0.000 0.242 328 N C -0.942 174.643 175.510 0.125 0.000 1.123 328 N CA -0.377 52.713 53.050 0.066 0.000 0.949 328 N CB -0.911 37.595 38.487 0.032 0.000 1.214 328 N HN 0.006 8.493 8.380 0.178 0.000 0.504 329 W N 0.809 121.995 121.300 -0.189 0.000 4.019 329 W HA 0.102 4.629 4.660 -0.222 0.000 0.212 329 W C -0.691 175.740 176.519 -0.147 0.000 0.900 329 W CA -0.046 57.168 57.345 -0.219 0.000 2.352 329 W CB -0.391 28.879 29.460 -0.317 0.000 1.066 329 W HN -0.212 7.668 8.180 -0.499 0.000 0.765 330 L N 0.926 121.912 121.223 -0.395 0.000 2.492 330 L HA 0.054 4.302 4.340 -0.154 0.000 0.280 330 L C -0.934 175.783 176.870 -0.255 0.000 1.240 330 L CA -1.211 53.420 54.840 -0.347 0.000 0.831 330 L CB -0.093 41.609 42.059 -0.595 0.000 1.100 330 L HN -0.362 7.230 8.230 -1.063 0.000 0.505 331 P HA -0.030 4.332 4.420 -0.096 0.000 0.263 331 P C -1.232 175.984 177.300 -0.140 0.000 1.276 331 P CA -0.010 63.017 63.100 -0.121 0.000 0.986 331 P CB -0.886 30.763 31.700 -0.086 0.000 1.105 332 E N 4.786 124.904 120.200 -0.137 0.000 2.052 332 E HA 0.028 4.288 4.350 -0.150 0.000 0.283 332 E C -0.719 175.830 176.600 -0.086 0.000 1.071 332 E CA -0.226 56.097 56.400 -0.129 0.000 0.851 332 E CB 0.106 29.729 29.700 -0.128 0.000 1.066 332 E HN 0.006 8.291 8.360 -0.125 0.000 0.396 333 D N 6.096 126.448 120.400 -0.079 0.000 2.441 333 D HA 0.175 4.785 4.640 -0.050 0.000 0.287 333 D C -0.821 175.448 176.300 -0.051 0.000 1.198 333 D CA -0.050 53.916 54.000 -0.057 0.000 0.894 333 D CB 0.786 41.556 40.800 -0.051 0.000 1.070 333 D HN 0.276 8.591 8.370 -0.091 0.000 0.499 334 K N 0.957 121.328 120.400 -0.048 0.000 2.382 334 K HA 0.133 4.427 4.320 -0.045 0.000 0.275 334 K C 0.732 177.313 176.600 -0.032 0.000 1.009 334 K CA 0.347 56.610 56.287 -0.041 0.000 0.970 334 K CB 0.421 32.898 32.500 -0.037 0.000 0.934 334 K HN 0.217 8.438 8.250 -0.048 0.000 0.479 335 G N 0.000 108.783 108.800 -0.029 0.000 5.446 335 G HA2 0.000 nan 3.960 nan 0.000 0.244 335 G HA3 0.000 3.948 3.960 -0.021 0.000 0.244 335 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 335 G HN 0.000 8.271 8.290 -0.031 0.000 0.925