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 2om0_1_d DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.823 175.800 0.038 0.000 0.967 1 F CA 0.000 58.016 58.000 0.027 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 V N 2.801 122.333 119.914 -0.638 0.000 3.299 2 V HA 0.087 4.207 4.120 -0.000 0.000 0.369 2 V C 1.232 177.030 176.094 -0.493 0.000 1.245 2 V CA 0.875 62.903 62.300 -0.455 0.000 1.459 2 V CB -1.617 29.988 31.823 -0.363 0.000 1.203 2 V HN 0.787 nan 8.190 nan 0.000 0.451 3 N N 0.963 119.438 118.700 -0.375 0.000 2.166 3 N HA -0.227 4.513 4.740 -0.000 0.000 0.186 3 N C 1.615 177.116 175.510 -0.015 0.000 1.019 3 N CA 1.765 54.739 53.050 -0.125 0.000 0.856 3 N CB -0.501 38.122 38.487 0.227 0.000 0.993 3 N HN 0.635 nan 8.380 nan 0.000 0.426 4 Q N -1.033 118.777 119.800 0.017 0.000 2.124 4 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 4 Q C 1.761 177.805 176.000 0.072 0.000 0.977 4 Q CA 1.572 57.407 55.803 0.055 0.000 0.850 4 Q CB -0.314 28.463 28.738 0.064 0.000 0.901 4 Q HN 0.633 nan 8.270 nan 0.000 0.429 5 H N 0.863 119.907 119.070 -0.044 0.000 2.321 5 H HA -0.072 4.484 4.556 -0.001 0.000 0.300 5 H C 1.797 177.105 175.328 -0.033 0.000 1.087 5 H CA 1.564 57.589 56.048 -0.039 0.000 1.319 5 H CB -0.138 29.576 29.762 -0.079 0.000 1.379 5 H HN 0.106 nan 8.280 nan 0.000 0.501 6 L N -0.900 120.257 121.223 -0.110 0.000 2.056 6 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 6 L C 2.980 179.880 176.870 0.050 0.000 1.078 6 L CA 1.070 55.861 54.840 -0.082 0.000 0.749 6 L CB -0.781 41.272 42.059 -0.009 0.000 0.901 6 L HN 0.473 nan 8.230 nan 0.000 0.433 7 C N 0.849 120.178 119.300 0.048 0.000 2.413 7 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 7 C C 2.950 177.977 174.990 0.061 0.000 1.236 7 C CA 1.023 60.087 59.018 0.077 0.000 1.735 7 C CB -1.263 26.512 27.740 0.058 0.000 2.031 7 C HN 0.645 nan 8.230 nan 0.000 0.474 8 G N -0.467 108.343 108.800 0.016 0.000 2.469 8 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.219 8 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.219 8 G C 1.936 176.734 174.900 -0.169 0.000 1.150 8 G CA 1.426 46.515 45.100 -0.017 0.000 0.763 8 G HN 0.651 nan 8.290 nan 0.000 0.561 9 S N -0.304 115.260 115.700 -0.228 0.000 2.370 9 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 9 S C 2.158 176.593 174.600 -0.275 0.000 1.033 9 S CA 1.638 59.660 58.200 -0.297 0.000 1.011 9 S CB -0.512 62.470 63.200 -0.364 0.000 0.852 9 S HN 0.601 nan 8.310 nan 0.000 0.457 10 H N 0.469 119.466 119.070 -0.122 0.000 2.395 10 H HA 0.089 4.645 4.556 -0.000 0.000 0.299 10 H C 2.226 177.501 175.328 -0.088 0.000 1.070 10 H CA 1.359 57.357 56.048 -0.082 0.000 1.356 10 H CB -0.300 29.432 29.762 -0.051 0.000 1.401 10 H HN 0.367 nan 8.280 nan 0.000 0.524 11 L N 0.916 122.147 121.223 0.013 0.000 2.046 11 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 11 L C 2.805 179.592 176.870 -0.139 0.000 1.077 11 L CA 1.146 55.967 54.840 -0.032 0.000 0.747 11 L CB -0.261 41.812 42.059 0.022 0.000 0.896 11 L HN 0.164 nan 8.230 nan 0.000 0.432 12 V N -2.554 117.225 119.914 -0.225 0.000 2.515 12 V HA -0.237 3.882 4.120 -0.000 0.000 0.250 12 V C 2.248 178.260 176.094 -0.138 0.000 1.058 12 V CA 1.902 64.052 62.300 -0.251 0.000 1.064 12 V CB -0.736 30.934 31.823 -0.255 0.000 0.675 12 V HN 0.613 nan 8.190 nan 0.000 0.461 13 E N 1.637 121.778 120.200 -0.098 0.000 2.077 13 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 13 E C 2.145 178.756 176.600 0.018 0.000 0.989 13 E CA 1.663 58.052 56.400 -0.018 0.000 0.800 13 E CB -0.355 29.307 29.700 -0.062 0.000 0.746 13 E HN 0.670 nan 8.360 nan 0.000 0.452 14 A N 1.442 124.240 122.820 -0.037 0.000 1.898 14 A HA -0.087 4.232 4.320 -0.000 0.000 0.216 14 A C 2.313 179.823 177.584 -0.125 0.000 1.181 14 A CA 1.037 53.047 52.037 -0.046 0.000 0.620 14 A CB -0.635 18.345 19.000 -0.034 0.000 0.819 14 A HN 0.318 nan 8.150 nan 0.000 0.442 15 L N -1.994 119.065 121.223 -0.273 0.000 2.012 15 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 15 L C 2.595 179.192 176.870 -0.455 0.000 1.073 15 L CA 1.960 56.477 54.840 -0.538 0.000 0.748 15 L CB -0.712 40.625 42.059 -1.203 0.000 0.891 15 L HN 0.598 nan 8.230 nan 0.000 0.431 16 Y N 0.678 120.752 120.300 -0.378 0.000 2.114 16 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 16 Y C 2.311 178.222 175.900 0.018 0.000 1.165 16 Y CA 1.627 59.746 58.100 0.032 0.000 1.148 16 Y CB -0.244 38.288 38.460 0.120 0.000 0.972 16 Y HN 0.013 nan 8.280 nan 0.000 0.504 17 L N -1.399 119.763 121.223 -0.101 0.000 2.056 17 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 17 L C 2.354 179.134 176.870 -0.149 0.000 1.078 17 L CA 1.105 55.853 54.840 -0.153 0.000 0.749 17 L CB -0.737 41.310 42.059 -0.020 0.000 0.901 17 L HN 0.104 nan 8.230 nan 0.000 0.433 18 V N -0.994 118.851 119.914 -0.115 0.000 2.358 18 V HA -0.285 3.834 4.120 -0.000 0.000 0.246 18 V C 2.413 178.459 176.094 -0.079 0.000 1.047 18 V CA 1.747 63.995 62.300 -0.086 0.000 1.035 18 V CB -0.394 31.382 31.823 -0.077 0.000 0.658 18 V HN 0.556 nan 8.190 nan 0.000 0.452 19 C N -0.653 118.597 119.300 -0.083 0.000 2.485 19 C HA 0.427 4.887 4.460 -0.000 0.000 0.278 19 C C 2.046 177.016 174.990 -0.034 0.000 1.356 19 C CA 0.078 59.092 59.018 -0.008 0.000 1.747 19 C CB -1.079 26.734 27.740 0.122 0.000 2.001 19 C HN 0.815 nan 8.230 nan 0.000 0.501 20 G N 1.991 110.704 108.800 -0.146 0.000 2.622 20 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.307 20 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.307 20 G C 0.763 175.613 174.900 -0.083 0.000 1.226 20 G CA 0.763 45.759 45.100 -0.174 0.000 0.997 20 G HN 0.659 nan 8.290 nan 0.000 0.551 21 E N 0.898 121.076 120.200 -0.037 0.000 2.502 21 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 21 E C 2.231 178.847 176.600 0.026 0.000 1.062 21 E CA 0.615 57.016 56.400 0.001 0.000 0.867 21 E CB -0.048 29.653 29.700 0.002 0.000 0.888 21 E HN 0.604 nan 8.360 nan 0.000 0.510 22 R N 1.034 121.555 120.500 0.035 0.000 2.148 22 R HA 0.060 4.400 4.340 -0.000 0.000 0.223 22 R C 1.274 177.631 176.300 0.096 0.000 1.088 22 R CA 0.623 56.759 56.100 0.060 0.000 0.985 22 R CB -0.410 29.927 30.300 0.063 0.000 0.880 22 R HN 0.297 nan 8.270 nan 0.000 0.451 23 G N 0.841 109.722 108.800 0.134 0.000 2.641 23 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 23 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 23 G C -0.214 174.890 174.900 0.340 0.000 1.315 23 G CA 0.177 45.393 45.100 0.193 0.000 0.907 23 G HN 0.403 nan 8.290 nan 0.000 0.572 24 F N -4.119 115.910 119.950 0.133 0.000 2.807 24 F HA 0.731 5.258 4.527 -0.001 0.000 0.316 24 F C -1.247 174.701 175.800 0.246 0.000 1.162 24 F CA -1.945 56.160 58.000 0.175 0.000 0.910 24 F CB 0.906 39.999 39.000 0.155 0.000 1.314 24 F HN 0.746 nan 8.300 nan 0.000 0.454 25 F N 2.338 122.429 119.950 0.235 0.000 2.458 25 F HA 0.602 5.129 4.527 -0.000 0.000 0.336 25 F C -1.433 174.574 175.800 0.345 0.000 1.114 25 F CA -0.998 57.088 58.000 0.143 0.000 0.987 25 F CB 1.387 40.446 39.000 0.098 0.000 1.130 25 F HN 0.613 nan 8.300 nan 0.000 0.458 26 Y N 4.520 124.845 120.300 0.043 0.000 2.328 26 Y HA 0.449 4.999 4.550 -0.000 0.000 0.333 26 Y C -0.692 175.210 175.900 0.004 0.000 0.958 26 Y CA -0.759 57.437 58.100 0.159 0.000 1.167 26 Y CB 1.428 40.045 38.460 0.263 0.000 1.151 26 Y HN 0.582 nan 8.280 nan 0.000 0.470 27 T N 5.294 119.565 114.554 -0.471 0.000 3.068 27 T HA 0.297 4.647 4.350 -0.000 0.000 0.364 27 T C -2.028 172.411 174.700 -0.434 0.000 1.161 27 T CA -1.519 60.384 62.100 -0.328 0.000 1.155 27 T CB 1.096 69.968 68.868 0.007 0.000 1.060 27 T HN 0.577 nan 8.240 nan 0.000 0.513 28 P HA 0.052 nan 4.420 nan 0.000 0.223 28 P C 0.607 177.836 177.300 -0.118 0.000 1.151 28 P CA 0.294 63.204 63.100 -0.317 0.000 0.787 28 P CB 0.286 31.939 31.700 -0.078 0.000 0.788 29 K N 0.000 120.349 120.400 -0.084 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 K CA 0.000 56.266 56.287 -0.035 0.000 0.000 29 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000