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_h 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 0.000 175.822 175.800 0.037 0.000 0.967 1 F CA 0.000 58.015 58.000 0.025 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N 2.502 121.917 119.914 -0.832 0.000 3.273 2 V HA 0.185 4.304 4.120 -0.002 0.000 0.379 2 V C 1.365 177.186 176.094 -0.455 0.000 1.256 2 V CA 0.387 62.380 62.300 -0.512 0.000 1.455 2 V CB -1.009 30.593 31.823 -0.369 0.000 1.247 2 V HN 0.814 nan 8.190 nan 0.000 0.469 3 N N 2.089 120.621 118.700 -0.280 0.000 2.058 3 N HA -0.278 4.460 4.740 -0.002 0.000 0.200 3 N C 1.819 177.351 175.510 0.036 0.000 1.033 3 N CA 2.729 55.803 53.050 0.040 0.000 0.880 3 N CB -0.345 38.245 38.487 0.173 0.000 1.069 3 N HN 0.748 nan 8.380 nan 0.000 0.461 4 Q N -1.467 118.359 119.800 0.042 0.000 2.079 4 Q HA -0.171 4.168 4.340 -0.002 0.000 0.200 4 Q C 1.863 177.911 176.000 0.079 0.000 0.974 4 Q CA 1.323 57.166 55.803 0.067 0.000 0.840 4 Q CB -0.260 28.520 28.738 0.069 0.000 0.898 4 Q HN 0.582 nan 8.270 nan 0.000 0.430 5 H N 1.055 120.109 119.070 -0.026 0.000 2.319 5 H HA -0.110 4.444 4.556 -0.002 0.000 0.297 5 H C 1.826 177.144 175.328 -0.017 0.000 1.097 5 H CA 1.658 57.690 56.048 -0.026 0.000 1.285 5 H CB -0.138 29.582 29.762 -0.070 0.000 1.368 5 H HN 0.107 nan 8.280 nan 0.000 0.495 6 L N -1.178 120.004 121.223 -0.068 0.000 2.072 6 L HA -0.172 4.166 4.340 -0.002 0.000 0.205 6 L C 2.990 179.901 176.870 0.069 0.000 1.079 6 L CA 1.046 55.864 54.840 -0.036 0.000 0.752 6 L CB -0.778 41.313 42.059 0.054 0.000 0.906 6 L HN 0.467 nan 8.230 nan 0.000 0.436 7 C N 0.860 120.204 119.300 0.072 0.000 2.393 7 C HA -0.168 4.291 4.460 -0.002 0.000 0.276 7 C C 2.951 177.972 174.990 0.051 0.000 1.215 7 C CA 1.199 60.270 59.018 0.087 0.000 1.743 7 C CB -1.273 26.508 27.740 0.069 0.000 2.044 7 C HN 0.662 nan 8.230 nan 0.000 0.464 8 G N -0.624 108.179 108.800 0.005 0.000 2.505 8 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.220 8 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.220 8 G C 1.926 176.683 174.900 -0.238 0.000 1.145 8 G CA 1.482 46.549 45.100 -0.056 0.000 0.761 8 G HN 0.659 nan 8.290 nan 0.000 0.571 9 S N -0.294 115.248 115.700 -0.262 0.000 2.370 9 S HA -0.181 4.288 4.470 -0.002 0.000 0.226 9 S C 2.169 176.576 174.600 -0.322 0.000 1.033 9 S CA 1.648 59.651 58.200 -0.329 0.000 1.011 9 S CB -0.496 62.479 63.200 -0.374 0.000 0.852 9 S HN 0.613 nan 8.310 nan 0.000 0.457 10 H N 0.679 119.665 119.070 -0.139 0.000 2.395 10 H HA 0.075 4.631 4.556 -0.001 0.000 0.299 10 H C 2.242 177.499 175.328 -0.118 0.000 1.070 10 H CA 1.415 57.402 56.048 -0.102 0.000 1.356 10 H CB -0.360 29.365 29.762 -0.062 0.000 1.401 10 H HN 0.373 nan 8.280 nan 0.000 0.524 11 L N 0.838 122.050 121.223 -0.019 0.000 2.012 11 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 11 L C 2.890 179.625 176.870 -0.225 0.000 1.073 11 L CA 1.355 56.145 54.840 -0.084 0.000 0.748 11 L CB -0.506 41.538 42.059 -0.026 0.000 0.891 11 L HN 0.171 nan 8.230 nan 0.000 0.431 12 V N -2.624 117.085 119.914 -0.342 0.000 2.427 12 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 12 V C 2.353 178.273 176.094 -0.290 0.000 1.051 12 V CA 1.912 63.965 62.300 -0.410 0.000 1.048 12 V CB -0.633 30.983 31.823 -0.346 0.000 0.666 12 V HN 0.393 nan 8.190 nan 0.000 0.456 13 E N 1.716 121.809 120.200 -0.178 0.000 2.110 13 E HA -0.087 4.261 4.350 -0.002 0.000 0.193 13 E C 2.094 178.680 176.600 -0.024 0.000 0.988 13 E CA 1.963 58.321 56.400 -0.071 0.000 0.804 13 E CB -0.695 28.957 29.700 -0.080 0.000 0.745 13 E HN 0.704 nan 8.360 nan 0.000 0.458 14 A N 0.228 123.003 122.820 -0.076 0.000 1.929 14 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 14 A C 2.287 179.792 177.584 -0.133 0.000 1.176 14 A CA 1.104 53.103 52.037 -0.062 0.000 0.628 14 A CB -0.599 18.374 19.000 -0.046 0.000 0.816 14 A HN 0.326 nan 8.150 nan 0.000 0.444 15 L N -1.951 119.093 121.223 -0.297 0.000 2.046 15 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 15 L C 2.588 179.240 176.870 -0.364 0.000 1.077 15 L CA 1.828 56.380 54.840 -0.480 0.000 0.747 15 L CB -0.687 40.736 42.059 -1.059 0.000 0.896 15 L HN 0.598 nan 8.230 nan 0.000 0.432 16 Y N 0.776 120.828 120.300 -0.413 0.000 2.128 16 Y HA -0.275 4.273 4.550 -0.002 0.000 0.284 16 Y C 2.300 178.217 175.900 0.029 0.000 1.154 16 Y CA 1.630 59.744 58.100 0.024 0.000 1.149 16 Y CB -0.264 38.245 38.460 0.082 0.000 0.976 16 Y HN -0.004 nan 8.280 nan 0.000 0.505 17 L N -1.400 119.783 121.223 -0.068 0.000 2.027 17 L HA -0.193 4.146 4.340 -0.002 0.000 0.206 17 L C 2.392 179.193 176.870 -0.115 0.000 1.074 17 L CA 1.124 55.889 54.840 -0.125 0.000 0.745 17 L CB -0.761 41.293 42.059 -0.009 0.000 0.898 17 L HN 0.095 nan 8.230 nan 0.000 0.433 18 V N -0.987 118.880 119.914 -0.078 0.000 2.307 18 V HA -0.290 3.828 4.120 -0.002 0.000 0.245 18 V C 2.483 178.552 176.094 -0.041 0.000 1.045 18 V CA 1.761 64.029 62.300 -0.053 0.000 1.024 18 V CB -0.368 31.430 31.823 -0.042 0.000 0.651 18 V HN 0.562 nan 8.190 nan 0.000 0.449 19 C N -0.278 119.006 119.300 -0.027 0.000 2.446 19 C HA 0.276 4.735 4.460 -0.002 0.000 0.279 19 C C 2.131 177.118 174.990 -0.005 0.000 1.366 19 C CA 0.154 59.191 59.018 0.031 0.000 1.763 19 C CB -1.508 26.327 27.740 0.158 0.000 1.929 19 C HN 0.826 nan 8.230 nan 0.000 0.509 20 G N 1.192 109.940 108.800 -0.086 0.000 2.651 20 G HA2 -0.369 3.589 3.960 -0.002 0.000 0.315 20 G HA3 -0.369 3.589 3.960 -0.002 0.000 0.315 20 G C 0.719 175.572 174.900 -0.079 0.000 1.258 20 G CA 0.858 45.882 45.100 -0.127 0.000 1.002 20 G HN 0.528 nan 8.290 nan 0.000 0.551 21 E N 0.753 120.924 120.200 -0.048 0.000 2.268 21 E HA -0.063 4.286 4.350 -0.002 0.000 0.195 21 E C 2.673 179.270 176.600 -0.006 0.000 0.995 21 E CA 0.869 57.254 56.400 -0.025 0.000 0.836 21 E CB -0.069 29.619 29.700 -0.020 0.000 0.763 21 E HN 0.519 nan 8.360 nan 0.000 0.491 22 R N 0.617 121.122 120.500 0.008 0.000 2.152 22 R HA -0.032 4.307 4.340 -0.002 0.000 0.232 22 R C 1.283 177.604 176.300 0.035 0.000 1.117 22 R CA 0.546 56.661 56.100 0.025 0.000 0.981 22 R CB -0.386 29.940 30.300 0.043 0.000 0.870 22 R HN 0.177 nan 8.270 nan 0.000 0.451 23 G N 0.554 109.393 108.800 0.065 0.000 2.749 23 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.242 23 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.242 23 G C -0.212 174.809 174.900 0.201 0.000 1.364 23 G CA 0.124 45.270 45.100 0.077 0.000 0.888 23 G HN 0.393 nan 8.290 nan 0.000 0.566 24 F N -4.001 115.988 119.950 0.064 0.000 2.741 24 F HA 0.793 5.319 4.527 -0.001 0.000 0.313 24 F C -1.444 174.461 175.800 0.174 0.000 1.153 24 F CA -1.894 56.178 58.000 0.119 0.000 0.931 24 F CB 1.207 40.292 39.000 0.141 0.000 1.335 24 F HN 0.735 nan 8.300 nan 0.000 0.460 25 F N 2.547 122.679 119.950 0.304 0.000 2.449 25 F HA 0.466 4.992 4.527 -0.002 0.000 0.342 25 F C -1.484 174.551 175.800 0.390 0.000 1.127 25 F CA -2.016 56.103 58.000 0.199 0.000 0.975 25 F CB 1.366 40.431 39.000 0.107 0.000 1.146 25 F HN 0.555 nan 8.300 nan 0.000 0.444 26 Y N 4.746 125.409 120.300 0.606 0.000 2.417 26 Y HA 0.421 4.970 4.550 -0.002 0.000 0.336 26 Y C -0.256 175.745 175.900 0.168 0.000 0.961 26 Y CA -0.870 57.450 58.100 0.367 0.000 1.215 26 Y CB 0.762 39.465 38.460 0.405 0.000 1.120 26 Y HN 0.560 nan 8.280 nan 0.000 0.499 27 T N 5.273 119.545 114.554 -0.470 0.000 3.241 27 T HA 0.273 4.622 4.350 -0.002 0.000 0.387 27 T C -1.874 172.516 174.700 -0.516 0.000 1.451 27 T CA -1.373 60.423 62.100 -0.507 0.000 1.363 27 T CB 0.815 69.326 68.868 -0.594 0.000 1.074 27 T HN 0.538 nan 8.240 nan 0.000 0.598 28 P HA 0.136 nan 4.420 nan 0.000 0.229 28 P C 0.249 177.426 177.300 -0.206 0.000 1.160 28 P CA 0.595 63.435 63.100 -0.434 0.000 0.777 28 P CB 0.445 31.922 31.700 -0.372 0.000 0.814 29 K N 0.000 120.290 120.400 -0.183 0.000 0.000 29 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 29 K CA 0.000 56.221 56.287 -0.110 0.000 0.000 29 K CB 0.000 32.457 32.500 -0.072 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000