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 3gcx_1_E DATA FIRST_RESID 292 DATA SEQUENCE MGTNEcLDNN GGcSHVcNDL KIGYEcLcPD GFQLVAQRRc E 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 292 M HA 0.000 nan 4.480 nan 0.000 0.227 292 M C 0.000 176.317 176.300 0.029 0.000 1.140 292 M CA 0.000 55.318 55.300 0.031 0.000 0.988 292 M CB 0.000 32.614 32.600 0.023 0.000 1.302 293 G N 2.381 111.193 108.800 0.020 0.000 3.574 293 G HA2 0.420 4.380 3.960 0.001 0.000 0.262 293 G HA3 0.420 4.380 3.960 0.001 0.000 0.262 293 G C -0.172 174.735 174.900 0.012 0.000 1.231 293 G CA 0.637 45.747 45.100 0.016 0.000 1.608 293 G HN 0.463 nan 8.290 nan 0.000 0.628 294 T N -2.817 111.745 114.554 0.013 0.000 2.883 294 T HA 0.393 4.743 4.350 0.001 0.000 0.296 294 T C -0.764 173.934 174.700 -0.003 0.000 1.117 294 T CA -1.093 61.009 62.100 0.003 0.000 1.006 294 T CB 2.083 70.949 68.868 -0.002 0.000 1.191 294 T HN -0.063 nan 8.240 nan 0.000 0.508 295 N N 0.806 119.495 118.700 -0.019 0.000 2.439 295 N HA 0.199 4.939 4.740 0.001 0.000 0.243 295 N C 0.500 175.961 175.510 -0.082 0.000 1.088 295 N CA -0.255 52.773 53.050 -0.037 0.000 0.940 295 N CB 0.879 39.347 38.487 -0.032 0.000 1.180 295 N HN 0.638 nan 8.380 nan 0.000 0.505 296 E N 1.182 121.303 120.200 -0.131 0.000 2.347 296 E HA -0.026 4.324 4.350 0.001 0.000 0.196 296 E C 1.336 177.719 176.600 -0.361 0.000 1.008 296 E CA 0.666 56.902 56.400 -0.273 0.000 0.852 296 E CB -0.014 29.426 29.700 -0.433 0.000 0.783 296 E HN 0.620 nan 8.360 nan 0.000 0.505 297 c N 0.374 118.813 118.600 -0.268 0.000 2.456 297 c HA 0.021 4.592 4.570 0.001 0.000 0.279 297 c C 2.132 176.142 174.090 -0.133 0.000 1.427 297 c CA 0.150 56.356 56.329 -0.204 0.000 1.778 297 c CB -0.992 41.453 42.510 -0.109 0.000 1.842 297 c HN 0.422 nan 8.230 nan 0.000 0.531 298 L N 0.450 121.607 121.223 -0.111 0.000 2.362 298 L HA -0.023 4.317 4.340 0.001 0.000 0.219 298 L C 0.609 177.432 176.870 -0.078 0.000 1.134 298 L CA 0.910 55.704 54.840 -0.076 0.000 0.807 298 L CB -0.466 41.558 42.059 -0.058 0.000 0.927 298 L HN 0.273 nan 8.230 nan 0.000 0.447 299 D N 0.990 121.327 120.400 -0.105 0.000 2.467 299 D HA 0.053 4.694 4.640 0.001 0.000 0.220 299 D C 0.427 176.669 176.300 -0.096 0.000 1.103 299 D CA -0.245 53.701 54.000 -0.091 0.000 0.886 299 D CB -0.135 40.609 40.800 -0.093 0.000 1.025 299 D HN 0.081 nan 8.370 nan 0.000 0.514 300 N N 4.347 123.007 118.700 -0.067 0.000 2.714 300 N HA -0.353 4.387 4.740 0.001 0.000 0.252 300 N C -0.377 175.096 175.510 -0.062 0.000 1.014 300 N CA 0.578 53.595 53.050 -0.055 0.000 0.735 300 N CB -0.779 37.684 38.487 -0.040 0.000 0.924 300 N HN 0.612 nan 8.380 nan 0.000 0.540 301 N N -0.699 117.956 118.700 -0.074 0.000 2.708 301 N HA -0.207 4.534 4.740 0.001 0.000 0.249 301 N C 0.830 176.287 175.510 -0.090 0.000 1.097 301 N CA 2.437 55.446 53.050 -0.069 0.000 0.710 301 N CB -1.418 37.046 38.487 -0.038 0.000 1.032 301 N HN 0.920 nan 8.380 nan 0.000 0.551 302 G N -1.755 106.927 108.800 -0.197 0.000 2.186 302 G HA2 -0.105 3.855 3.960 0.001 0.000 0.266 302 G HA3 -0.105 3.855 3.960 0.001 0.000 0.266 302 G C 1.524 176.419 174.900 -0.007 0.000 0.982 302 G CA 1.176 46.070 45.100 -0.343 0.000 0.670 302 G HN 1.799 nan 8.290 nan 0.000 0.533 303 G N -2.510 106.294 108.800 0.007 0.000 2.157 303 G HA2 -0.161 3.799 3.960 0.001 0.000 0.248 303 G HA3 -0.161 3.799 3.960 0.001 0.000 0.248 303 G C 0.625 175.567 174.900 0.071 0.000 0.979 303 G CA 0.586 45.716 45.100 0.049 0.000 0.650 303 G HN 1.567 nan 8.290 nan 0.000 0.529 304 c N 1.652 120.303 118.600 0.084 0.000 2.601 304 c HA 0.550 5.121 4.570 0.001 0.000 0.409 304 c C 2.314 176.423 174.090 0.033 0.000 1.293 304 c CA 0.350 56.731 56.329 0.087 0.000 2.101 304 c CB 1.025 43.605 42.510 0.116 0.000 2.639 304 c HN 0.867 nan 8.230 nan 0.000 0.592 305 S N 1.048 116.771 115.700 0.039 0.000 2.428 305 S HA -0.094 4.377 4.470 0.001 0.000 0.230 305 S C 0.843 175.302 174.600 -0.235 0.000 1.014 305 S CA 1.186 59.351 58.200 -0.058 0.000 0.957 305 S CB -0.221 62.985 63.200 0.010 0.000 0.784 305 S HN 0.926 nan 8.310 nan 0.000 0.499 306 H N 0.016 119.071 119.070 -0.024 0.000 4.643 306 H HA 0.557 5.114 4.556 0.001 0.000 0.109 306 H C -0.453 174.868 175.328 -0.011 0.000 1.249 306 H CA 0.111 56.138 56.048 -0.034 0.000 0.820 306 H CB 0.175 29.900 29.762 -0.061 0.000 1.474 306 H HN 0.122 nan 8.280 nan 0.000 0.233 307 V N 1.265 121.273 119.914 0.157 0.000 2.398 307 V HA 0.227 4.348 4.120 0.001 0.000 0.286 307 V C -0.394 175.755 176.094 0.091 0.000 1.026 307 V CA -0.714 61.642 62.300 0.093 0.000 0.868 307 V CB 1.390 33.259 31.823 0.076 0.000 0.982 307 V HN 0.569 nan 8.190 nan 0.000 0.443 308 c N 5.535 124.181 118.600 0.077 0.000 2.341 308 c HA 0.657 5.227 4.570 0.001 0.000 0.338 308 c C 0.049 174.196 174.090 0.094 0.000 1.257 308 c CA -0.411 55.982 56.329 0.106 0.000 1.883 308 c CB 0.423 42.964 42.510 0.051 0.000 2.334 308 c HN 0.945 nan 8.230 nan 0.000 0.524 309 N N 3.183 121.965 118.700 0.137 0.000 2.483 309 N HA 0.254 4.995 4.740 0.001 0.000 0.267 309 N C -1.221 174.366 175.510 0.128 0.000 0.998 309 N CA -0.156 52.955 53.050 0.102 0.000 0.918 309 N CB 1.107 39.641 38.487 0.078 0.000 1.215 309 N HN 0.754 nan 8.380 nan 0.000 0.500 310 D N 3.906 124.357 120.400 0.084 0.000 2.435 310 D HA 0.168 4.809 4.640 0.001 0.000 0.230 310 D C -0.056 176.286 176.300 0.071 0.000 1.215 310 D CA -0.078 53.970 54.000 0.081 0.000 0.947 310 D CB -0.015 40.805 40.800 0.034 0.000 1.048 310 D HN 0.471 nan 8.370 nan 0.000 0.512 311 L N 2.907 124.184 121.223 0.089 0.000 2.466 311 L HA 0.245 4.586 4.340 0.001 0.000 0.257 311 L C 2.048 178.949 176.870 0.052 0.000 1.189 311 L CA -0.576 54.300 54.840 0.059 0.000 0.813 311 L CB 0.574 42.663 42.059 0.050 0.000 1.118 311 L HN 0.288 nan 8.230 nan 0.000 0.471 312 K N 0.719 121.140 120.400 0.035 0.000 2.057 312 K HA -0.015 4.305 4.320 0.001 0.000 0.206 312 K C 0.195 176.814 176.600 0.033 0.000 1.050 312 K CA 1.137 57.442 56.287 0.029 0.000 0.935 312 K CB 0.094 32.607 32.500 0.020 0.000 0.715 312 K HN 0.357 nan 8.250 nan 0.000 0.439 313 I N 0.856 121.445 120.570 0.032 0.000 2.328 313 I HA 0.222 4.392 4.170 0.001 0.000 0.287 313 I C 0.515 176.660 176.117 0.046 0.000 1.012 313 I CA 0.203 61.523 61.300 0.033 0.000 1.195 313 I CB 1.194 39.205 38.000 0.019 0.000 1.350 313 I HN 0.464 nan 8.210 nan 0.000 0.464 314 G N 5.236 114.082 108.800 0.076 0.000 2.528 314 G HA2 -0.245 3.716 3.960 0.001 0.000 0.262 314 G HA3 -0.245 3.716 3.960 0.001 0.000 0.262 314 G C -0.742 174.294 174.900 0.226 0.000 1.200 314 G CA 0.532 45.711 45.100 0.131 0.000 0.951 314 G HN 1.069 nan 8.290 nan 0.000 0.566 315 Y N -0.877 119.427 120.300 0.005 0.000 2.750 315 Y HA 0.739 5.290 4.550 0.001 0.000 0.335 315 Y C -0.812 175.093 175.900 0.008 0.000 1.252 315 Y CA -0.329 57.775 58.100 0.007 0.000 1.064 315 Y CB 0.609 39.072 38.460 0.006 0.000 1.321 315 Y HN 1.329 nan 8.280 nan 0.000 0.451 316 E N 0.274 120.475 120.200 0.002 0.000 2.412 316 E HA 0.688 5.038 4.350 0.001 0.000 0.279 316 E C -1.790 174.856 176.600 0.077 0.000 0.984 316 E CA -1.066 55.277 56.400 -0.094 0.000 0.788 316 E CB 2.015 31.683 29.700 -0.054 0.000 1.277 316 E HN 0.748 nan 8.360 nan 0.000 0.455 317 c N 1.886 120.510 118.600 0.039 0.000 2.350 317 c HA 0.602 5.172 4.570 0.001 0.000 0.348 317 c C -0.176 173.949 174.090 0.058 0.000 1.260 317 c CA -0.497 55.884 56.329 0.086 0.000 1.966 317 c CB -0.668 41.894 42.510 0.087 0.000 2.380 317 c HN 0.495 nan 8.230 nan 0.000 0.535 318 L N 1.891 123.155 121.223 0.068 0.000 2.354 318 L HA 0.594 4.935 4.340 0.001 0.000 0.269 318 L C -0.350 176.545 176.870 0.042 0.000 1.005 318 L CA -0.284 54.585 54.840 0.049 0.000 0.819 318 L CB 1.391 43.478 42.059 0.046 0.000 1.311 318 L HN 0.657 nan 8.230 nan 0.000 0.423 319 c N 1.171 119.782 118.600 0.018 0.000 2.401 319 c HA 0.531 5.102 4.570 0.001 0.000 0.356 319 c C -2.082 171.994 174.090 -0.022 0.000 1.192 319 c CA -1.195 55.108 56.329 -0.043 0.000 2.028 319 c CB 1.240 43.755 42.510 0.009 0.000 2.344 319 c HN 0.509 nan 8.230 nan 0.000 0.525 320 P HA 0.111 nan 4.420 nan 0.000 0.264 320 P C -0.612 176.800 177.300 0.187 0.000 1.193 320 P CA 0.222 63.343 63.100 0.036 0.000 0.763 320 P CB 0.273 31.952 31.700 -0.036 0.000 0.810 321 D N 2.225 122.693 120.400 0.114 0.000 2.533 321 D HA 0.082 4.723 4.640 0.001 0.000 0.236 321 D C 1.218 177.554 176.300 0.059 0.000 1.137 321 D CA 0.671 54.717 54.000 0.075 0.000 0.867 321 D CB -0.108 40.714 40.800 0.037 0.000 1.170 321 D HN 0.716 nan 8.370 nan 0.000 0.474 322 G N 0.908 109.685 108.800 -0.038 0.000 2.179 322 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 322 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 322 G C -0.203 174.391 174.900 -0.510 0.000 0.990 322 G CA -0.251 44.698 45.100 -0.253 0.000 0.646 322 G HN 0.479 nan 8.290 nan 0.000 0.517 323 F N 0.992 120.907 119.950 -0.058 0.000 2.577 323 F HA 0.728 5.256 4.527 0.001 0.000 0.318 323 F C 0.334 176.100 175.800 -0.056 0.000 1.065 323 F CA -0.709 57.249 58.000 -0.069 0.000 0.929 323 F CB 1.842 40.767 39.000 -0.124 0.000 1.237 323 F HN 0.288 nan 8.300 nan 0.000 0.468 324 Q N 1.131 121.018 119.800 0.145 0.000 2.433 324 Q HA 0.702 5.043 4.340 0.001 0.000 0.279 324 Q C -1.746 174.296 176.000 0.070 0.000 1.105 324 Q CA -1.211 54.636 55.803 0.073 0.000 0.815 324 Q CB 2.389 31.148 28.738 0.035 0.000 1.403 324 Q HN 0.545 nan 8.270 nan 0.000 0.435 325 L N 1.461 122.711 121.223 0.045 0.000 2.361 325 L HA 0.260 4.601 4.340 0.001 0.000 0.278 325 L C -0.700 176.191 176.870 0.035 0.000 1.113 325 L CA 0.004 54.868 54.840 0.039 0.000 0.849 325 L CB 1.229 43.303 42.059 0.024 0.000 1.155 325 L HN 0.432 nan 8.230 nan 0.000 0.452 326 V N 3.958 123.897 119.914 0.041 0.000 2.384 326 V HA 0.576 4.697 4.120 0.001 0.000 0.287 326 V C 0.720 176.832 176.094 0.030 0.000 1.020 326 V CA -0.172 62.149 62.300 0.035 0.000 0.850 326 V CB 1.157 33.005 31.823 0.042 0.000 0.987 326 V HN 0.930 nan 8.190 nan 0.000 0.436 327 A N 4.104 126.936 122.820 0.021 0.000 2.847 327 A HA -0.278 4.042 4.320 0.001 0.000 0.263 327 A C 1.146 178.739 177.584 0.014 0.000 1.391 327 A CA 1.463 53.510 52.037 0.016 0.000 0.866 327 A CB -2.131 16.881 19.000 0.020 0.000 1.057 327 A HN 1.268 nan 8.150 nan 0.000 0.673 328 Q N -4.036 115.771 119.800 0.011 0.000 2.305 328 Q HA -0.337 4.004 4.340 0.001 0.000 0.203 328 Q C 1.158 177.168 176.000 0.017 0.000 0.663 328 Q CA 2.003 57.807 55.803 0.001 0.000 1.389 328 Q CB -0.824 27.900 28.738 -0.023 0.000 1.566 328 Q HN 0.944 nan 8.270 nan 0.000 0.755 329 R N -1.096 119.427 120.500 0.037 0.000 2.646 329 R HA 0.240 4.580 4.340 0.001 0.000 0.226 329 R C 0.529 176.871 176.300 0.070 0.000 0.928 329 R CA -0.304 55.832 56.100 0.060 0.000 1.010 329 R CB 0.818 31.156 30.300 0.063 0.000 1.516 329 R HN -0.050 nan 8.270 nan 0.000 0.621 330 R N 0.726 121.264 120.500 0.063 0.000 2.540 330 R HA 0.426 4.766 4.340 0.001 0.000 0.287 330 R C -0.989 175.361 176.300 0.083 0.000 0.980 330 R CA -0.375 55.771 56.100 0.077 0.000 0.966 330 R CB 1.359 31.693 30.300 0.057 0.000 1.106 330 R HN 0.035 nan 8.270 nan 0.000 0.480 331 c N 2.294 120.955 118.600 0.102 0.000 2.364 331 c HA 0.564 5.135 4.570 0.001 0.000 0.356 331 c C 0.069 174.215 174.090 0.094 0.000 1.201 331 c CA -0.300 56.060 56.329 0.051 0.000 2.227 331 c CB 1.162 43.577 42.510 -0.158 0.000 2.387 331 c HN 0.872 nan 8.230 nan 0.000 0.546 332 E N 0.000 120.313 120.200 0.189 0.000 0.000 332 E HA 0.000 4.351 4.350 0.001 0.000 0.000 332 E CA 0.000 56.555 56.400 0.259 0.000 0.000 332 E CB 0.000 29.777 29.700 0.129 0.000 0.000 332 E HN 0.000 nan 8.360 nan 0.000 0.000