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 1p9d_1_S DATA FIRST_RESID 270 DATA SEQUENCE FGRTGLPDLS SMTEEEQIAY AMQMSLQGAE FG 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 270 F HA 0.000 4.531 4.527 0.006 0.000 0.279 270 F C 0.000 175.804 175.800 0.007 0.000 0.967 270 F CA 0.000 58.004 58.000 0.007 0.000 1.383 270 F CB 0.000 39.006 39.000 0.010 0.000 1.145 271 G N 2.623 111.615 108.800 0.319 0.000 4.098 271 G HA2 0.231 4.301 3.960 0.182 0.000 0.300 271 G HA3 0.231 4.494 3.960 0.182 -0.194 0.300 271 G C -0.324 174.638 174.900 0.102 0.000 1.187 271 G CA -0.223 44.993 45.100 0.192 0.000 0.964 271 G HN -0.108 8.367 8.290 0.307 0.000 0.559 272 R N 0.830 121.378 120.500 0.080 0.000 2.328 272 R HA -0.119 4.247 4.340 0.044 0.000 0.207 272 R C 0.620 176.939 176.300 0.031 0.000 1.056 272 R CA 1.404 57.532 56.100 0.045 0.000 1.016 272 R CB -0.278 30.041 30.300 0.032 0.000 0.872 272 R HN -0.125 8.124 8.270 0.089 0.075 0.471 273 T N 2.065 116.639 114.554 0.034 0.000 3.624 273 T HA -0.017 4.342 4.350 0.015 0.000 0.231 273 T C -0.426 174.290 174.700 0.026 0.000 0.865 273 T CA 0.537 62.651 62.100 0.023 0.000 0.926 273 T CB -1.213 67.666 68.868 0.018 0.000 1.189 273 T HN -0.394 7.797 8.240 0.046 0.077 0.640 274 G N 2.204 111.020 108.800 0.026 0.000 2.350 274 G HA2 -0.320 3.653 3.960 0.022 0.000 0.298 274 G HA3 -0.320 3.651 3.960 0.019 0.000 0.298 274 G C -1.218 173.701 174.900 0.032 0.000 1.037 274 G CA 0.471 45.586 45.100 0.024 0.000 1.074 274 G HN -0.312 7.885 8.290 0.026 0.109 0.511 275 L N -4.425 116.825 121.223 0.044 0.000 2.680 275 L HA 0.489 4.855 4.340 0.042 0.000 0.260 275 L C -2.592 174.314 176.870 0.060 0.000 0.975 275 L CA -2.372 52.499 54.840 0.051 0.000 0.920 275 L CB 0.741 42.835 42.059 0.059 0.000 1.234 275 L HN -0.460 7.799 8.230 0.047 0.000 0.429 276 P HA -0.004 4.451 4.420 0.058 0.000 0.207 276 P C 0.464 177.787 177.300 0.038 0.000 1.208 276 P CA 1.656 64.789 63.100 0.055 0.000 0.908 276 P CB 0.428 32.171 31.700 0.071 0.000 0.744 277 D N -4.804 115.615 120.400 0.032 0.000 2.439 277 D HA -0.288 4.358 4.640 0.011 0.000 0.172 277 D C -0.017 176.280 176.300 -0.005 0.000 1.026 277 D CA 1.187 55.192 54.000 0.009 0.000 1.043 277 D CB -0.483 40.316 40.800 -0.001 0.000 1.098 277 D HN 0.104 8.499 8.370 0.041 0.000 0.467 278 L N -5.425 115.805 121.223 0.012 0.000 4.179 278 L HA -0.409 3.958 4.340 0.044 0.000 0.418 278 L C 0.113 176.959 176.870 -0.040 0.000 1.168 278 L CA 0.991 55.831 54.840 -0.000 0.000 0.972 278 L CB -3.162 38.878 42.059 -0.032 0.000 2.005 278 L HN 0.167 8.297 8.230 0.036 0.122 0.935 279 S N -1.731 113.932 115.700 -0.062 0.000 3.420 279 S HA -0.457 4.125 4.470 -0.130 -0.189 0.367 279 S C 0.204 174.758 174.600 -0.076 0.000 1.063 279 S CA 1.154 59.293 58.200 -0.102 0.000 1.073 279 S CB -0.465 62.659 63.200 -0.127 0.000 0.905 279 S HN -0.269 8.179 8.310 -0.055 -0.171 0.485 280 S N -3.718 111.947 115.700 -0.058 0.000 3.362 280 S HA -0.269 4.175 4.470 -0.043 0.000 0.278 280 S C -0.819 173.748 174.600 -0.056 0.000 1.288 280 S CA 1.955 60.124 58.200 -0.051 0.000 0.850 280 S CB -1.232 61.939 63.200 -0.049 0.000 1.062 280 S HN -0.040 8.299 8.310 -0.051 -0.059 0.671 281 M N -2.432 117.127 119.600 -0.068 0.000 2.571 281 M HA 0.126 4.557 4.480 -0.082 0.000 0.259 281 M C 0.735 176.973 176.300 -0.105 0.000 1.205 281 M CA 1.097 56.341 55.300 -0.094 0.000 1.138 281 M CB 1.708 34.233 32.600 -0.124 0.000 1.329 281 M HN 0.065 8.196 8.290 -0.063 0.122 0.503 282 T N 1.178 115.681 114.554 -0.085 0.000 2.422 282 T HA -0.633 3.683 4.350 -0.057 0.000 0.175 282 T C 1.312 175.963 174.700 -0.082 0.000 1.638 282 T CA 4.678 66.737 62.100 -0.068 0.000 0.937 282 T CB -0.278 68.566 68.868 -0.041 0.000 0.798 282 T HN -0.107 8.091 8.240 -0.069 0.000 0.473 283 E N 0.550 120.708 120.200 -0.070 0.000 2.023 283 E HA -0.287 4.032 4.350 -0.051 0.000 0.196 283 E C 2.023 178.568 176.600 -0.091 0.000 1.003 283 E CA 3.350 59.711 56.400 -0.064 0.000 0.809 283 E CB -0.228 29.443 29.700 -0.049 0.000 0.755 283 E HN 0.326 8.646 8.360 -0.061 0.004 0.449 284 E N -3.510 116.625 120.200 -0.109 0.000 2.208 284 E HA -0.238 4.049 4.350 -0.104 0.000 0.193 284 E C 2.180 178.636 176.600 -0.239 0.000 0.988 284 E CA 2.521 58.841 56.400 -0.133 0.000 0.828 284 E CB -0.498 29.136 29.700 -0.110 0.000 0.763 284 E HN -0.014 8.288 8.360 -0.098 0.000 0.478 285 E N -0.733 119.272 120.200 -0.325 0.000 2.299 285 E HA -0.066 3.735 4.350 -0.915 0.000 0.193 285 E C 2.269 178.473 176.600 -0.661 0.000 0.998 285 E CA 1.572 57.551 56.400 -0.702 0.000 0.851 285 E CB -0.074 29.267 29.700 -0.599 0.000 0.795 285 E HN -0.504 7.578 8.360 -0.235 0.137 0.492 286 Q N -1.799 117.849 119.800 -0.253 0.000 2.384 286 Q HA -0.026 4.316 4.340 0.004 0.000 0.207 286 Q C 2.212 178.189 176.000 -0.039 0.000 0.904 286 Q CA 1.981 57.740 55.803 -0.074 0.000 0.933 286 Q CB 0.681 29.404 28.738 -0.026 0.000 1.077 286 Q HN 0.187 8.208 8.270 -0.205 0.126 0.522 287 I N -3.994 116.528 120.570 -0.079 0.000 2.867 287 I HA 0.003 4.165 4.170 -0.013 0.000 0.265 287 I C 0.531 176.633 176.117 -0.025 0.000 1.162 287 I CA 1.666 62.943 61.300 -0.039 0.000 1.471 287 I CB -0.675 37.299 38.000 -0.045 0.000 1.123 287 I HN -0.381 7.604 8.210 -0.132 0.146 0.440 288 A N 1.023 123.799 122.820 -0.074 0.000 1.874 288 A HA -0.182 4.141 4.320 0.005 0.000 0.214 288 A C 1.692 179.353 177.584 0.128 0.000 1.189 288 A CA 2.860 54.883 52.037 -0.022 0.000 0.615 288 A CB -0.660 18.272 19.000 -0.113 0.000 0.830 288 A HN -0.357 7.602 8.150 -0.157 0.096 0.443 289 Y N -2.335 117.963 120.300 -0.002 0.000 2.200 289 Y HA -0.197 4.352 4.550 -0.002 0.000 0.290 289 Y C 2.227 178.127 175.900 -0.001 0.000 1.137 289 Y CA 0.563 58.662 58.100 -0.002 0.000 1.163 289 Y CB -1.118 37.340 38.460 -0.003 0.000 0.988 289 Y HN -0.470 7.627 8.280 -0.114 0.115 0.518 290 A N -1.043 121.874 122.820 0.160 0.000 1.865 290 A HA -0.403 3.970 4.320 0.088 0.000 0.217 290 A C 2.058 179.681 177.584 0.065 0.000 1.191 290 A CA 2.891 54.980 52.037 0.088 0.000 0.623 290 A CB -0.932 18.099 19.000 0.051 0.000 0.826 290 A HN -0.479 7.626 8.150 0.132 0.124 0.444 291 M N -0.860 118.774 119.600 0.057 0.000 2.065 291 M HA -0.443 4.058 4.480 0.034 0.000 0.259 291 M C 2.193 178.521 176.300 0.047 0.000 1.069 291 M CA 4.085 59.411 55.300 0.043 0.000 1.110 291 M CB 0.049 32.669 32.600 0.034 0.000 1.328 291 M HN -0.511 7.812 8.290 0.056 0.000 0.405 292 Q N -1.292 118.547 119.800 0.064 0.000 2.133 292 Q HA -0.365 4.001 4.340 0.042 0.000 0.208 292 Q C 1.547 177.567 176.000 0.033 0.000 0.991 292 Q CA 2.812 58.647 55.803 0.052 0.000 0.867 292 Q CB 0.214 28.994 28.738 0.070 0.000 0.911 292 Q HN -0.575 7.746 8.270 0.085 0.000 0.417 293 M N -6.714 112.907 119.600 0.036 0.000 2.382 293 M HA 0.224 4.711 4.480 0.010 0.000 0.247 293 M C 1.640 177.953 176.300 0.021 0.000 1.104 293 M CA 0.347 55.658 55.300 0.019 0.000 1.030 293 M CB 0.704 33.312 32.600 0.013 0.000 1.424 293 M HN -0.556 7.757 8.290 0.054 0.010 0.486 294 S N 3.037 118.754 115.700 0.028 0.000 2.423 294 S HA -0.180 4.303 4.470 0.022 0.000 0.231 294 S C 1.349 175.962 174.600 0.020 0.000 1.014 294 S CA 2.773 60.987 58.200 0.024 0.000 0.965 294 S CB -0.100 63.116 63.200 0.026 0.000 0.785 294 S HN -0.018 8.119 8.310 0.035 0.194 0.495 295 L N 1.483 122.719 121.223 0.021 0.000 2.779 295 L HA 0.124 4.476 4.340 0.021 0.000 0.239 295 L C 0.099 176.978 176.870 0.015 0.000 1.245 295 L CA -0.918 53.934 54.840 0.020 0.000 1.064 295 L CB -1.296 40.777 42.059 0.023 0.000 1.350 295 L HN -0.568 7.649 8.230 0.023 0.027 0.455 296 Q N 0.772 120.578 119.800 0.012 0.000 2.294 296 Q HA -0.317 4.023 4.340 0.001 0.000 0.215 296 Q C 0.359 176.360 176.000 0.002 0.000 1.000 296 Q CA 1.815 57.621 55.803 0.005 0.000 0.916 296 Q CB 0.048 28.788 28.738 0.004 0.000 0.932 296 Q HN -0.497 7.659 8.270 0.013 0.122 0.420 297 G N -2.978 105.829 108.800 0.010 0.000 3.532 297 G HA2 -0.020 3.944 3.960 0.007 0.000 0.272 297 G HA3 -0.020 3.942 3.960 0.005 0.000 0.272 297 G C -2.051 172.868 174.900 0.031 0.000 3.843 297 G CA 0.096 45.204 45.100 0.012 0.000 0.482 297 G HN -0.421 7.837 8.290 0.015 0.041 0.274 298 A N 2.977 125.822 122.820 0.043 0.000 2.816 298 A HA 0.141 4.500 4.320 0.065 0.000 0.208 298 A C -1.193 176.433 177.584 0.070 0.000 0.896 298 A CA 1.068 53.138 52.037 0.055 0.000 1.183 298 A CB 1.163 20.186 19.000 0.038 0.000 1.249 298 A HN 0.172 8.345 8.150 0.039 0.000 0.484 299 E N -1.154 119.103 120.200 0.096 0.000 3.632 299 E HA 0.019 4.434 4.350 0.108 0.000 0.149 299 E C -0.913 175.804 176.600 0.196 0.000 0.970 299 E CA 0.384 56.852 56.400 0.114 0.000 1.498 299 E CB 0.873 30.616 29.700 0.071 0.000 1.095 299 E HN -0.040 8.376 8.360 0.094 0.000 0.399 300 F N 0.884 120.836 119.950 0.002 0.000 2.694 300 F HA -0.346 4.182 4.527 0.002 0.000 0.215 300 F C -1.110 174.691 175.800 0.002 0.000 1.032 300 F CA 0.543 58.544 58.000 0.002 0.000 0.871 300 F CB -0.439 38.562 39.000 0.002 0.000 0.776 300 F HN -0.135 8.340 8.300 0.293 0.000 0.850 301 G N 0.000 108.777 108.800 -0.038 0.000 0.000 301 G HA2 0.000 nan 3.960 nan 0.000 0.000 301 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 301 G CA 0.000 45.072 45.100 -0.047 0.000 0.000 301 G HN 0.000 8.265 8.290 -0.042 0.000 0.000