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 2pvx_1_D DATA FIRST_RESID 301 DATA SEQUENCE MKKWVCTVCG YIYDEDAGDP DNGISPGTKF EELPDDWVCP LCGVGKDQFE DATA SEQUENCE KLED 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 301 M HA 0.000 4.503 4.480 0.038 0.000 0.227 301 M C 0.000 176.320 176.300 0.034 0.000 1.140 301 M CA 0.000 55.319 55.300 0.031 0.000 0.988 301 M CB 0.000 32.623 32.600 0.039 0.000 1.302 302 K N 0.685 121.137 120.400 0.087 0.000 2.185 302 K HA 0.330 4.651 4.320 0.001 0.000 0.240 302 K C -1.465 175.213 176.600 0.131 0.000 0.983 302 K CA -2.062 54.266 56.287 0.068 0.000 0.873 302 K CB 2.493 35.034 32.500 0.068 0.000 1.118 302 K HN 0.170 8.797 8.250 0.133 -0.296 0.441 303 K N -0.585 119.832 120.400 0.028 0.000 2.259 303 K HA 0.804 5.422 4.320 0.196 -0.180 0.249 303 K C -0.881 175.719 176.600 -0.000 0.000 0.942 303 K CA -1.258 55.081 56.287 0.085 0.000 0.816 303 K CB 3.644 36.139 32.500 -0.008 0.000 1.155 303 K HN 0.166 8.371 8.250 -0.074 0.000 0.428 304 W N 0.636 121.969 121.300 0.054 0.000 2.883 304 W HA 0.352 5.151 4.660 -0.019 -0.151 0.335 304 W C -1.815 174.831 176.519 0.211 0.000 1.083 304 W CA -0.741 56.641 57.345 0.061 0.000 1.233 304 W CB 3.247 32.656 29.460 -0.084 0.000 1.412 304 W HN 0.668 9.126 8.180 0.463 0.000 0.490 305 V N 2.273 122.364 119.914 0.295 0.000 2.435 305 V HA 0.641 5.034 4.120 0.173 -0.169 0.290 305 V C -1.741 174.291 176.094 -0.103 0.000 1.030 305 V CA -3.034 59.346 62.300 0.134 0.000 0.881 305 V CB 3.464 35.296 31.823 0.015 0.000 0.983 305 V HN 0.797 9.104 8.190 0.195 0.000 0.445 306 C N 9.655 128.731 119.300 -0.374 0.000 2.624 306 C HA 0.036 3.569 4.460 -1.545 0.000 0.397 306 C C 1.557 176.356 174.990 -0.319 0.000 1.331 306 C CA -0.403 58.112 59.018 -0.838 0.000 1.716 306 C CB -0.871 26.544 27.740 -0.542 0.000 2.452 306 C HN 0.804 8.977 8.230 -0.096 0.000 0.586 307 T N 8.962 123.360 114.554 -0.260 0.000 3.113 307 T HA -0.163 4.134 4.350 -0.088 0.000 0.263 307 T C 0.413 175.067 174.700 -0.078 0.000 1.143 307 T CA 2.634 64.668 62.100 -0.110 0.000 1.090 307 T CB -0.492 68.341 68.868 -0.057 0.000 0.922 307 T HN 0.491 8.534 8.240 -0.329 0.000 0.521 308 V N 2.018 121.874 119.914 -0.095 0.000 2.492 308 V HA -0.012 4.089 4.120 -0.031 0.000 0.241 308 V C 0.805 176.883 176.094 -0.028 0.000 1.041 308 V CA 2.030 64.302 62.300 -0.046 0.000 1.057 308 V CB 0.737 32.539 31.823 -0.034 0.000 0.711 308 V HN -0.174 7.859 8.190 -0.152 0.066 0.468 309 C N -4.520 114.766 119.300 -0.024 0.000 3.491 309 C HA 0.474 4.942 4.460 0.013 0.000 0.298 309 C C 0.950 175.967 174.990 0.044 0.000 1.424 309 C CA -1.086 57.943 59.018 0.017 0.000 1.772 309 C CB 2.843 30.605 27.740 0.038 0.000 2.447 309 C HN -0.258 7.943 8.230 -0.050 0.000 0.670 310 G N 2.034 110.849 108.800 0.026 0.000 2.176 310 G HA2 -0.412 3.606 3.960 0.009 0.000 0.253 310 G HA3 -0.412 3.573 3.960 0.041 0.000 0.253 310 G C -0.962 174.001 174.900 0.105 0.000 0.979 310 G CA 0.117 45.242 45.100 0.042 0.000 0.641 310 G HN -0.192 8.089 8.290 -0.014 0.000 0.530 311 Y N 1.804 122.138 120.300 0.056 0.000 2.712 311 Y HA -0.233 4.400 4.550 0.140 0.000 0.333 311 Y C -1.246 174.801 175.900 0.247 0.000 1.225 311 Y CA 0.198 58.393 58.100 0.158 0.000 1.499 311 Y CB 0.854 39.450 38.460 0.228 0.000 1.288 311 Y HN -0.814 7.564 8.280 0.259 0.058 0.575 312 I N 7.846 128.069 120.570 -0.579 0.000 2.312 312 I HA 0.236 4.578 4.170 -0.027 -0.189 0.290 312 I C -0.674 175.115 176.117 -0.547 0.000 1.008 312 I CA -1.767 59.332 61.300 -0.336 0.000 1.226 312 I CB -0.078 37.814 38.000 -0.181 0.000 1.371 312 I HN 0.068 7.859 8.210 -0.697 0.000 0.468 313 Y N 9.611 129.913 120.300 0.003 0.000 2.365 313 Y HA -0.088 4.557 4.550 0.158 0.000 0.340 313 Y C -2.414 173.570 175.900 0.139 0.000 1.016 313 Y CA -0.792 57.415 58.100 0.178 0.000 1.196 313 Y CB 1.562 40.192 38.460 0.282 0.000 1.167 313 Y HN 0.497 9.062 8.280 0.475 0.000 0.509 314 D N 8.861 128.898 120.400 -0.604 0.000 2.349 314 D HA 0.221 4.722 4.640 -0.233 0.000 0.232 314 D C 0.477 176.346 176.300 -0.717 0.000 1.071 314 D CA -2.229 51.507 54.000 -0.441 0.000 0.832 314 D CB 1.430 42.091 40.800 -0.231 0.000 1.086 314 D HN 0.377 8.397 8.370 -0.584 0.000 0.504 315 E N 6.952 126.918 120.200 -0.391 0.000 2.130 315 E HA -0.421 3.906 4.350 -0.218 -0.108 0.196 315 E C 1.457 177.979 176.600 -0.130 0.000 0.998 315 E CA 3.053 59.349 56.400 -0.173 0.000 0.806 315 E CB 0.110 29.871 29.700 0.102 0.000 0.738 315 E HN 0.196 8.461 8.360 -0.158 0.000 0.459 316 D N -2.373 117.962 120.400 -0.110 0.000 2.218 316 D HA -0.214 4.402 4.640 -0.039 0.000 0.204 316 D C 0.999 177.255 176.300 -0.073 0.000 0.976 316 D CA 2.797 56.757 54.000 -0.066 0.000 0.853 316 D CB -0.297 40.474 40.800 -0.050 0.000 0.939 316 D HN -0.558 7.946 8.370 -0.110 -0.199 0.481 317 A N -3.193 119.552 122.820 -0.125 0.000 2.030 317 A HA 0.039 4.337 4.320 -0.036 0.000 0.215 317 A C 0.526 178.088 177.584 -0.036 0.000 1.164 317 A CA 0.328 52.321 52.037 -0.073 0.000 0.697 317 A CB 0.733 19.692 19.000 -0.068 0.000 0.827 317 A HN -0.447 7.446 8.150 -0.195 0.140 0.457 318 G N 0.139 108.889 108.800 -0.082 0.000 2.578 318 G HA2 -0.364 3.690 3.960 0.157 0.000 0.275 318 G HA3 -0.364 3.794 3.960 0.080 -0.150 0.275 318 G C -1.653 173.375 174.900 0.214 0.000 1.271 318 G CA 0.131 45.280 45.100 0.081 0.000 0.941 318 G HN -0.584 7.595 8.290 -0.184 0.000 0.564 319 D N 0.722 121.273 120.400 0.252 0.000 2.714 319 D HA 0.552 5.372 4.640 0.299 0.000 0.264 319 D C -1.119 175.297 176.300 0.194 0.000 1.231 319 D CA -2.249 51.935 54.000 0.307 0.000 0.802 319 D CB 0.351 41.461 40.800 0.516 0.000 1.319 319 D HN -0.360 8.015 8.370 0.193 0.111 0.528 320 P HA -0.119 4.455 4.420 0.081 -0.106 0.218 320 P C 1.117 178.464 177.300 0.079 0.000 1.149 320 P CA 1.567 64.721 63.100 0.090 0.000 0.817 320 P CB 0.408 32.149 31.700 0.068 0.000 0.785 321 D N -2.518 117.932 120.400 0.084 0.000 2.271 321 D HA -0.199 4.469 4.640 0.047 0.000 0.207 321 D C 0.391 176.725 176.300 0.056 0.000 0.983 321 D CA 2.032 56.069 54.000 0.061 0.000 0.878 321 D CB -0.177 40.658 40.800 0.057 0.000 0.920 321 D HN 0.545 8.952 8.370 0.098 0.021 0.479 322 N N -2.425 116.327 118.700 0.086 0.000 2.416 322 N HA 0.151 4.918 4.740 0.045 0.000 0.267 322 N C -0.707 174.846 175.510 0.072 0.000 1.294 322 N CA -0.279 52.816 53.050 0.074 0.000 0.891 322 N CB 0.725 39.276 38.487 0.106 0.000 1.238 322 N HN -0.535 7.755 8.380 0.115 0.159 0.508 323 G N 0.211 109.046 108.800 0.059 0.000 2.321 323 G HA2 -0.458 3.575 3.960 0.040 0.000 0.287 323 G HA3 -0.458 3.521 3.960 0.032 0.000 0.287 323 G C -0.648 174.278 174.900 0.044 0.000 1.018 323 G CA 1.043 46.169 45.100 0.043 0.000 0.855 323 G HN -0.130 8.110 8.290 0.058 0.084 0.507 324 I N 1.557 122.169 120.570 0.070 0.000 2.291 324 I HA 0.120 4.298 4.170 0.015 0.000 0.292 324 I C -0.473 175.676 176.117 0.054 0.000 1.064 324 I CA -2.248 59.081 61.300 0.048 0.000 1.269 324 I CB -1.754 36.281 38.000 0.058 0.000 1.418 324 I HN -0.513 7.707 8.210 0.098 0.049 0.485 325 S N 9.169 124.886 115.700 0.029 0.000 2.593 325 S HA 0.187 4.679 4.470 0.036 0.000 0.269 325 S C -1.759 172.859 174.600 0.029 0.000 1.334 325 S CA -1.978 56.239 58.200 0.029 0.000 1.015 325 S CB -0.227 62.983 63.200 0.016 0.000 0.912 325 S HN 0.244 8.563 8.310 0.015 0.000 0.541 326 P HA -0.358 4.156 4.420 0.005 -0.092 0.265 326 P C 0.231 177.535 177.300 0.007 0.000 1.187 326 P CA 1.423 64.529 63.100 0.010 0.000 0.766 326 P CB -0.066 31.638 31.700 0.007 0.000 0.820 327 G N 2.746 111.547 108.800 0.001 0.000 2.141 327 G HA2 -0.419 3.586 3.960 0.007 0.000 0.242 327 G HA3 -0.419 3.546 3.960 0.008 0.000 0.242 327 G C -0.566 174.347 174.900 0.021 0.000 0.982 327 G CA -0.011 45.095 45.100 0.009 0.000 0.662 327 G HN 0.233 8.516 8.290 -0.012 0.000 0.527 328 T N 4.089 118.663 114.554 0.034 0.000 2.737 328 T HA 0.003 4.354 4.350 0.000 0.000 0.296 328 T C -0.117 174.618 174.700 0.058 0.000 0.922 328 T CA 0.747 62.861 62.100 0.022 0.000 1.079 328 T CB 0.088 68.950 68.868 -0.010 0.000 0.892 328 T HN -0.652 7.567 8.240 0.038 0.044 0.514 329 K N 8.410 128.827 120.400 0.028 0.000 2.469 329 K HA -0.283 4.261 4.320 0.149 -0.136 0.274 329 K C 1.061 177.613 176.600 -0.079 0.000 0.983 329 K CA 0.899 57.222 56.287 0.060 0.000 0.974 329 K CB 0.146 32.678 32.500 0.053 0.000 0.913 329 K HN 0.631 8.887 8.250 0.011 0.000 0.493 330 F N 5.638 125.417 119.950 -0.285 0.000 2.126 330 F HA -0.399 3.553 4.527 -0.957 0.000 0.299 330 F C 1.608 177.003 175.800 -0.675 0.000 1.096 330 F CA 4.408 61.914 58.000 -0.822 0.000 1.255 330 F CB 0.472 38.425 39.000 -1.744 0.000 0.997 330 F HN 0.178 8.878 8.300 0.158 -0.305 0.479 331 E N -2.994 117.034 120.200 -0.286 0.000 2.204 331 E HA -0.266 3.898 4.350 -0.310 0.000 0.195 331 E C 1.257 177.677 176.600 -0.300 0.000 0.990 331 E CA 2.984 59.234 56.400 -0.249 0.000 0.821 331 E CB -0.769 28.910 29.700 -0.036 0.000 0.750 331 E HN 0.597 8.890 8.360 -0.095 0.010 0.477 332 E N -2.932 117.097 120.200 -0.284 0.000 2.489 332 E HA -0.077 4.154 4.350 -0.197 0.000 0.193 332 E C 0.156 176.555 176.600 -0.335 0.000 1.057 332 E CA -0.393 55.863 56.400 -0.240 0.000 0.866 332 E CB 0.299 29.912 29.700 -0.145 0.000 0.916 332 E HN -0.534 7.518 8.360 -0.261 0.152 0.500 333 L N 0.925 121.805 121.223 -0.572 0.000 2.461 333 L HA 0.025 4.040 4.340 -0.543 0.000 0.272 333 L C -1.693 174.933 176.870 -0.408 0.000 1.197 333 L CA -1.204 53.245 54.840 -0.651 0.000 0.836 333 L CB -0.627 40.700 42.059 -1.219 0.000 1.105 333 L HN -0.723 6.917 8.230 -0.691 0.175 0.477 334 P HA -0.050 4.293 4.420 -0.128 0.000 0.266 334 P C -0.221 177.003 177.300 -0.127 0.000 1.193 334 P CA 0.321 63.343 63.100 -0.130 0.000 0.770 334 P CB 0.562 32.235 31.700 -0.045 0.000 0.836 335 D N 0.446 120.783 120.400 -0.104 0.000 2.228 335 D HA -0.326 4.241 4.640 -0.120 0.000 0.203 335 D C 0.335 176.609 176.300 -0.043 0.000 0.988 335 D CA 2.746 56.694 54.000 -0.086 0.000 0.864 335 D CB -0.189 40.575 40.800 -0.059 0.000 0.928 335 D HN 0.394 8.707 8.370 -0.094 0.000 0.469 336 D N -5.431 114.957 120.400 -0.020 0.000 2.388 336 D HA -0.017 4.617 4.640 -0.011 0.000 0.221 336 D C -0.625 175.679 176.300 0.008 0.000 1.133 336 D CA -1.408 52.586 54.000 -0.009 0.000 0.831 336 D CB -1.298 39.490 40.800 -0.021 0.000 0.962 336 D HN -0.164 8.159 8.370 -0.024 0.032 0.502 337 W N 2.291 123.478 121.300 -0.188 0.000 2.193 337 W HA -0.147 4.413 4.660 -0.168 0.000 0.338 337 W C -1.667 174.747 176.519 -0.176 0.000 1.310 337 W CA 2.145 59.362 57.345 -0.212 0.000 1.243 337 W CB 0.713 29.968 29.460 -0.342 0.000 1.165 337 W HN -0.424 7.657 8.180 0.118 0.171 0.566 338 V N -0.798 118.596 119.914 -0.865 0.000 3.001 338 V HA 0.406 4.429 4.120 -0.353 -0.114 0.314 338 V C -1.549 173.763 176.094 -1.303 0.000 1.099 338 V CA -3.385 58.492 62.300 -0.705 0.000 0.989 338 V CB 3.194 34.795 31.823 -0.371 0.000 1.040 338 V HN -0.314 7.157 8.190 -1.199 0.000 0.434 339 C N 4.217 123.219 119.300 -0.496 0.000 2.590 339 C HA 0.058 4.392 4.460 -0.211 0.000 0.411 339 C C 1.162 175.893 174.990 -0.432 0.000 1.420 339 C CA -1.741 57.133 59.018 -0.240 0.000 1.643 339 C CB 0.099 27.963 27.740 0.207 0.000 2.528 339 C HN 0.413 8.557 8.230 -0.144 0.000 0.606 340 P HA -0.057 4.136 4.420 -0.378 0.000 0.226 340 P C -0.854 176.262 177.300 -0.307 0.000 1.153 340 P CA 1.758 64.600 63.100 -0.430 0.000 0.777 340 P CB -0.072 31.365 31.700 -0.439 0.000 0.794 341 L N -3.383 117.670 121.223 -0.283 0.000 2.316 341 L HA 0.151 4.419 4.340 -0.120 0.000 0.207 341 L C 1.151 177.974 176.870 -0.078 0.000 1.070 341 L CA 1.111 55.871 54.840 -0.133 0.000 0.820 341 L CB 0.489 42.517 42.059 -0.051 0.000 0.992 341 L HN -0.194 7.788 8.230 -0.338 0.045 0.466 342 C N -5.415 113.845 119.300 -0.067 0.000 3.403 342 C HA 0.454 4.890 4.460 -0.039 0.000 0.317 342 C C 1.111 176.070 174.990 -0.052 0.000 1.346 342 C CA -0.953 58.040 59.018 -0.041 0.000 1.743 342 C CB 2.691 30.423 27.740 -0.014 0.000 2.308 342 C HN -0.187 7.999 8.230 -0.073 0.000 0.675 343 G N 1.770 110.519 108.800 -0.085 0.000 2.179 343 G HA2 -0.374 3.576 3.960 -0.155 0.000 0.260 343 G HA3 -0.374 3.534 3.960 -0.086 0.000 0.260 343 G C -0.616 174.252 174.900 -0.053 0.000 0.977 343 G CA 0.483 45.523 45.100 -0.100 0.000 0.641 343 G HN -0.224 8.001 8.290 -0.108 0.000 0.533 344 V N 1.630 121.550 119.914 0.009 0.000 3.133 344 V HA 0.125 4.270 4.120 0.042 0.000 0.305 344 V C 0.072 176.250 176.094 0.140 0.000 1.084 344 V CA -0.525 61.817 62.300 0.069 0.000 1.089 344 V CB 1.450 33.321 31.823 0.081 0.000 1.073 344 V HN -0.893 7.252 8.190 0.014 0.054 0.477 345 G N 1.388 110.283 108.800 0.159 0.000 2.557 345 G HA2 0.246 4.290 3.960 0.141 0.000 0.292 345 G HA3 0.246 4.289 3.960 0.138 0.000 0.292 345 G C 0.217 175.351 174.900 0.389 0.000 1.237 345 G CA -0.942 44.274 45.100 0.193 0.000 0.978 345 G HN 0.171 8.539 8.290 0.129 0.000 0.498 346 K N 0.313 120.895 120.400 0.303 0.000 2.152 346 K HA -0.349 4.290 4.320 0.531 0.000 0.206 346 K C 1.980 178.891 176.600 0.518 0.000 1.048 346 K CA 3.770 60.288 56.287 0.386 0.000 0.933 346 K CB -0.205 32.270 32.500 -0.042 0.000 0.721 346 K HN 0.382 8.744 8.250 0.187 0.000 0.447 347 D N -3.563 117.033 120.400 0.327 0.000 2.309 347 D HA -0.203 4.600 4.640 0.272 0.000 0.212 347 D C 1.167 177.639 176.300 0.285 0.000 0.968 347 D CA 2.173 56.337 54.000 0.273 0.000 0.882 347 D CB -1.144 39.757 40.800 0.168 0.000 0.918 347 D HN 0.120 8.615 8.370 0.252 0.027 0.503 348 Q N -3.606 116.397 119.800 0.339 0.000 2.280 348 Q HA 0.087 4.519 4.340 0.153 0.000 0.201 348 Q C -1.191 174.902 176.000 0.154 0.000 0.890 348 Q CA -0.669 55.259 55.803 0.207 0.000 0.947 348 Q CB 0.414 29.223 28.738 0.119 0.000 1.081 348 Q HN -0.571 7.894 8.270 0.414 0.054 0.502 349 F N 0.148 120.240 119.950 0.235 0.000 2.399 349 F HA 0.522 5.383 4.527 0.205 -0.211 0.334 349 F C 0.363 176.270 175.800 0.177 0.000 1.097 349 F CA -0.693 57.432 58.000 0.207 0.000 1.076 349 F CB 1.487 40.580 39.000 0.156 0.000 1.162 349 F HN -0.663 7.983 8.300 0.686 0.066 0.495 350 E N 2.362 122.709 120.200 0.245 0.000 2.210 350 E HA 0.357 4.765 4.350 0.097 0.000 0.266 350 E C -1.492 175.007 176.600 -0.169 0.000 0.883 350 E CA -2.204 54.236 56.400 0.067 0.000 0.761 350 E CB 3.044 32.738 29.700 -0.011 0.000 1.156 350 E HN 0.310 8.787 8.360 0.194 0.000 0.412 351 K N 4.967 124.959 120.400 -0.679 0.000 2.401 351 K HA -0.174 3.097 4.320 -1.748 0.000 0.278 351 K C -0.217 176.025 176.600 -0.595 0.000 1.018 351 K CA 0.505 56.022 56.287 -1.283 0.000 0.981 351 K CB 0.468 32.010 32.500 -1.597 0.000 0.933 351 K HN 0.399 8.301 8.250 -0.579 0.000 0.477 352 L N 6.955 127.884 121.223 -0.490 0.000 2.456 352 L HA -0.080 4.132 4.340 -0.213 0.000 0.272 352 L C -0.690 176.034 176.870 -0.243 0.000 1.189 352 L CA 1.139 55.819 54.840 -0.266 0.000 0.846 352 L CB 0.575 42.526 42.059 -0.181 0.000 1.111 352 L HN 0.020 7.898 8.230 -0.586 0.000 0.475 353 E N 1.998 122.099 120.200 -0.165 0.000 2.246 353 E HA 0.221 4.488 4.350 -0.139 0.000 0.266 353 E C -1.361 175.184 176.600 -0.091 0.000 0.880 353 E CA -1.046 55.276 56.400 -0.130 0.000 0.762 353 E CB 1.116 30.746 29.700 -0.117 0.000 1.180 353 E HN -0.091 8.182 8.360 -0.144 0.000 0.416 354 D N 0.000 120.353 120.400 -0.079 0.000 6.856 354 D HA 0.000 4.606 4.640 -0.056 0.000 0.175 354 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 354 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 354 D HN 0.000 8.320 8.370 -0.084 0.000 0.683