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 2ho2_1_A DATA FIRST_RESID 253 DATA SEQUENCE SDLPAGWMRV QDTSGTYYWH IPTGTTQWEP PGR 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.617 174.600 0.028 0.000 1.055 253 S CA 0.000 58.216 58.200 0.027 0.000 1.107 253 S CB 0.000 63.209 63.200 0.016 0.000 0.593 254 D N 1.843 122.262 120.400 0.032 0.000 2.328 254 D HA 0.333 4.988 4.640 0.025 0.000 0.226 254 D C 0.536 176.845 176.300 0.015 0.000 1.066 254 D CA -0.121 53.892 54.000 0.023 0.000 0.861 254 D CB 0.044 40.859 40.800 0.024 0.000 0.912 254 D HN 0.551 nan 8.370 nan 0.000 0.521 255 L N -0.515 120.729 121.223 0.035 0.000 2.303 255 L HA 0.525 4.880 4.340 0.025 0.000 0.266 255 L C -2.282 174.629 176.870 0.068 0.000 1.011 255 L CA -2.592 52.263 54.840 0.025 0.000 0.818 255 L CB 1.726 43.836 42.059 0.086 0.000 1.326 255 L HN -0.317 nan 8.230 nan 0.000 0.435 256 P HA 0.071 nan 4.420 nan 0.000 0.270 256 P C -0.785 176.672 177.300 0.263 0.000 1.223 256 P CA -0.356 62.842 63.100 0.162 0.000 0.785 256 P CB 0.443 32.251 31.700 0.178 0.000 0.923 257 A N 1.766 124.689 122.820 0.172 0.000 2.565 257 A HA 0.370 4.705 4.320 0.025 0.000 0.237 257 A C 1.550 179.196 177.584 0.103 0.000 1.053 257 A CA 0.952 53.052 52.037 0.105 0.000 0.755 257 A CB -1.520 17.512 19.000 0.054 0.000 0.980 257 A HN 0.894 nan 8.150 nan 0.000 0.506 258 G N 0.889 109.662 108.800 -0.044 0.000 2.217 258 G HA2 -0.257 3.718 3.960 0.025 0.000 0.246 258 G HA3 -0.257 3.718 3.960 0.025 0.000 0.246 258 G C -0.051 174.634 174.900 -0.358 0.000 0.990 258 G CA 0.287 45.206 45.100 -0.301 0.000 0.627 258 G HN 0.814 nan 8.290 nan 0.000 0.522 259 W N 0.477 121.745 121.300 -0.055 0.000 2.496 259 W HA 0.808 5.483 4.660 0.026 0.000 0.327 259 W C 0.491 176.982 176.519 -0.047 0.000 1.086 259 W CA -0.882 56.459 57.345 -0.008 0.000 1.222 259 W CB 1.268 30.780 29.460 0.087 0.000 1.304 259 W HN 0.161 nan 8.180 nan 0.000 0.547 260 M N 3.413 123.163 119.600 0.250 0.000 2.395 260 M HA 0.477 4.972 4.480 0.025 0.000 0.307 260 M C -0.602 175.838 176.300 0.233 0.000 1.091 260 M CA -0.873 54.520 55.300 0.155 0.000 0.919 260 M CB 1.700 34.310 32.600 0.017 0.000 1.662 260 M HN 0.466 nan 8.290 nan 0.000 0.440 261 R N 3.031 123.601 120.500 0.117 0.000 2.340 261 R HA 0.589 4.944 4.340 0.025 0.000 0.300 261 R C -1.682 174.506 176.300 -0.187 0.000 1.069 261 R CA -0.326 55.717 56.100 -0.095 0.000 0.984 261 R CB 0.889 31.162 30.300 -0.046 0.000 1.003 261 R HN 0.619 nan 8.270 nan 0.000 0.459 262 V N 4.988 124.631 119.914 -0.452 0.000 2.448 262 V HA 0.232 4.367 4.120 0.025 0.000 0.295 262 V C -0.334 175.471 176.094 -0.481 0.000 1.025 262 V CA -0.832 61.145 62.300 -0.539 0.000 0.859 262 V CB 1.747 32.965 31.823 -1.008 0.000 0.988 262 V HN 0.770 nan 8.190 nan 0.000 0.431 263 Q N 3.758 123.427 119.800 -0.219 0.000 2.256 263 Q HA 0.457 4.812 4.340 0.025 0.000 0.254 263 Q C -0.847 175.169 176.000 0.028 0.000 0.916 263 Q CA -0.579 55.180 55.803 -0.073 0.000 0.932 263 Q CB 2.005 30.726 28.738 -0.027 0.000 1.207 263 Q HN 0.921 nan 8.270 nan 0.000 0.426 264 D N 0.232 120.721 120.400 0.147 0.000 2.727 264 D HA 0.101 4.756 4.640 0.025 0.000 0.264 264 D C 0.846 177.234 176.300 0.147 0.000 1.101 264 D CA -0.387 53.715 54.000 0.170 0.000 1.122 264 D CB 0.041 40.993 40.800 0.255 0.000 1.390 264 D HN 0.426 nan 8.370 nan 0.000 0.606 265 T N -2.465 112.163 114.554 0.123 0.000 2.915 265 T HA -0.071 4.294 4.350 0.025 0.000 0.269 265 T C 1.583 176.339 174.700 0.094 0.000 1.071 265 T CA 1.499 63.651 62.100 0.087 0.000 1.132 265 T CB -0.509 68.396 68.868 0.062 0.000 0.878 265 T HN 0.246 nan 8.240 nan 0.000 0.479 266 S N 0.408 116.190 115.700 0.138 0.000 2.503 266 S HA 0.573 5.058 4.470 0.025 0.000 0.217 266 S C 1.054 175.729 174.600 0.124 0.000 0.999 266 S CA 0.103 58.360 58.200 0.095 0.000 0.914 266 S CB 0.258 63.488 63.200 0.050 0.000 0.782 266 S HN 1.058 nan 8.310 nan 0.000 0.520 267 G N 0.248 109.199 108.800 0.251 0.000 2.351 267 G HA2 0.261 4.236 3.960 0.025 0.000 0.279 267 G HA3 0.261 4.236 3.960 0.025 0.000 0.279 267 G C -1.449 173.663 174.900 0.354 0.000 1.297 267 G CA -0.810 44.450 45.100 0.267 0.000 0.886 267 G HN -0.003 nan 8.290 nan 0.000 0.493 268 T N 1.198 115.922 114.554 0.283 0.000 2.795 268 T HA 0.663 5.028 4.350 0.025 0.000 0.282 268 T C -0.489 174.229 174.700 0.030 0.000 0.980 268 T CA 0.153 62.290 62.100 0.062 0.000 1.012 268 T CB 0.750 69.591 68.868 -0.045 0.000 0.936 268 T HN 0.799 nan 8.240 nan 0.000 0.457 269 Y N 0.691 120.727 120.300 -0.440 0.000 2.773 269 Y HA 0.821 5.390 4.550 0.032 0.000 0.323 269 Y C -1.622 173.820 175.900 -0.765 0.000 1.183 269 Y CA -2.001 55.703 58.100 -0.660 0.000 1.144 269 Y CB 0.952 38.792 38.460 -1.033 0.000 1.340 269 Y HN 0.504 nan 8.280 nan 0.000 0.531 270 Y N -0.081 120.311 120.300 0.153 0.000 2.425 270 Y HA 0.416 4.973 4.550 0.011 0.000 0.344 270 Y C -1.379 174.865 175.900 0.574 0.000 0.969 270 Y CA -1.032 57.231 58.100 0.271 0.000 1.052 270 Y CB 1.815 40.374 38.460 0.166 0.000 1.215 270 Y HN 0.758 nan 8.280 nan 0.000 0.451 271 W N 5.065 126.633 121.300 0.447 0.000 2.538 271 W HA 0.341 5.012 4.660 0.018 0.000 0.322 271 W C -1.353 175.220 176.519 0.090 0.000 1.028 271 W CA -1.327 56.167 57.345 0.249 0.000 1.228 271 W CB 0.692 30.188 29.460 0.060 0.000 1.356 271 W HN 0.589 nan 8.180 nan 0.000 0.452 272 H N 7.337 126.191 119.070 -0.360 0.000 2.761 272 H HA 0.192 4.762 4.556 0.023 0.000 0.284 272 H C 1.118 176.003 175.328 -0.739 0.000 1.105 272 H CA 0.104 55.491 56.048 -1.100 0.000 1.352 272 H CB 0.864 29.705 29.762 -1.534 0.000 1.423 272 H HN 0.639 nan 8.280 nan 0.000 0.464 273 I N 6.268 126.133 120.570 -1.176 0.000 2.226 273 I HA -0.173 4.012 4.170 0.025 0.000 0.245 273 I C -0.670 175.087 176.117 -0.599 0.000 1.100 273 I CA 0.601 61.297 61.300 -1.006 0.000 1.374 273 I CB -1.030 36.394 38.000 -0.960 0.000 1.057 273 I HN 0.528 nan 8.210 nan 0.000 0.413 274 P HA -0.122 nan 4.420 nan 0.000 0.220 274 P C 1.460 178.641 177.300 -0.199 0.000 1.148 274 P CA 1.592 64.435 63.100 -0.427 0.000 0.803 274 P CB -0.080 31.348 31.700 -0.453 0.000 0.782 275 T N -6.727 107.750 114.554 -0.128 0.000 2.990 275 T HA 0.348 4.713 4.350 0.025 0.000 0.249 275 T C 1.613 176.367 174.700 0.089 0.000 1.039 275 T CA 0.613 62.747 62.100 0.057 0.000 1.036 275 T CB -0.402 68.567 68.868 0.169 0.000 0.994 275 T HN 0.162 nan 8.240 nan 0.000 0.489 276 G N 1.404 110.291 108.800 0.145 0.000 2.159 276 G HA2 -0.245 3.730 3.960 0.025 0.000 0.256 276 G HA3 -0.245 3.730 3.960 0.025 0.000 0.256 276 G C 0.196 175.240 174.900 0.240 0.000 0.977 276 G CA 0.198 45.464 45.100 0.277 0.000 0.652 276 G HN 0.741 nan 8.290 nan 0.000 0.531 277 T N 1.879 116.554 114.554 0.203 0.000 2.940 277 T HA 0.484 4.849 4.350 0.025 0.000 0.309 277 T C 0.775 175.651 174.700 0.294 0.000 1.056 277 T CA 1.081 63.292 62.100 0.185 0.000 1.137 277 T CB 1.122 70.062 68.868 0.121 0.000 0.976 277 T HN 1.051 nan 8.240 nan 0.000 0.547 278 T N 1.190 115.888 114.554 0.240 0.000 2.893 278 T HA 0.731 5.096 4.350 0.025 0.000 0.291 278 T C -1.058 173.763 174.700 0.201 0.000 1.028 278 T CA -1.111 61.156 62.100 0.280 0.000 0.995 278 T CB 2.003 70.947 68.868 0.127 0.000 1.051 278 T HN 0.764 nan 8.240 nan 0.000 0.470 279 Q N 0.922 120.862 119.800 0.233 0.000 2.522 279 Q HA 0.333 4.688 4.340 0.025 0.000 0.285 279 Q C -0.912 175.150 176.000 0.103 0.000 0.982 279 Q CA -1.166 54.724 55.803 0.144 0.000 0.805 279 Q CB 0.719 29.607 28.738 0.250 0.000 1.457 279 Q HN 0.731 nan 8.270 nan 0.000 0.394 280 W N 0.701 122.146 121.300 0.241 0.000 2.523 280 W HA 0.116 4.785 4.660 0.016 0.000 0.278 280 W C 0.036 176.724 176.519 0.282 0.000 1.236 280 W CA 0.235 57.732 57.345 0.253 0.000 1.306 280 W CB 0.559 30.098 29.460 0.132 0.000 1.101 280 W HN 0.608 nan 8.180 nan 0.000 0.577 281 E N 1.072 121.475 120.200 0.338 0.000 2.344 281 E HA 0.092 4.457 4.350 0.025 0.000 0.270 281 E C -2.216 174.297 176.600 -0.147 0.000 1.021 281 E CA -1.878 54.595 56.400 0.123 0.000 0.887 281 E CB -0.094 29.631 29.700 0.041 0.000 0.997 281 E HN -0.271 nan 8.360 nan 0.000 0.429 282 P HA -0.021 nan 4.420 nan 0.000 0.265 282 P C -1.927 174.923 177.300 -0.750 0.000 1.193 282 P CA -0.838 61.727 63.100 -0.892 0.000 0.765 282 P CB 0.304 31.717 31.700 -0.478 0.000 0.823 283 P HA 0.096 nan 4.420 nan 0.000 0.249 283 P C 0.521 177.470 177.300 -0.586 0.000 1.229 283 P CA 0.706 63.214 63.100 -0.987 0.000 0.788 283 P CB 0.127 30.610 31.700 -2.027 0.000 1.072 284 G N -0.131 108.400 108.800 -0.448 0.000 2.409 284 G HA2 -0.079 3.896 3.960 0.025 0.000 0.421 284 G HA3 -0.079 3.896 3.960 0.025 0.000 0.421 284 G C -1.014 173.765 174.900 -0.201 0.000 1.259 284 G CA -0.914 44.034 45.100 -0.254 0.000 1.011 284 G HN 0.219 nan 8.290 nan 0.000 0.497 285 R N 0.000 120.430 120.500 -0.116 0.000 2.786 285 R HA 0.000 4.355 4.340 0.025 0.000 0.208 285 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 285 R CB 0.000 30.269 30.300 -0.051 0.000 0.687 285 R HN 0.000 nan 8.270 nan 0.000 0.535