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 2om1_1_f 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 0.000 175.821 175.800 0.034 0.000 0.967 1 F CA 0.000 58.014 58.000 0.024 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 V N 1.075 121.167 119.914 0.296 0.000 3.387 2 V HA 0.123 4.243 4.120 -0.001 0.000 0.353 2 V C 1.067 177.192 176.094 0.051 0.000 1.193 2 V CA 0.776 63.174 62.300 0.163 0.000 1.379 2 V CB -2.304 29.662 31.823 0.237 0.000 1.157 2 V HN 0.828 nan 8.190 nan 0.000 0.431 3 N N 0.687 119.186 118.700 -0.335 0.000 2.166 3 N HA -0.241 4.498 4.740 -0.001 0.000 0.186 3 N C 1.655 177.109 175.510 -0.093 0.000 1.019 3 N CA 1.823 54.659 53.050 -0.356 0.000 0.856 3 N CB -0.504 37.569 38.487 -0.690 0.000 0.993 3 N HN 0.630 nan 8.380 nan 0.000 0.426 4 Q N -0.919 118.851 119.800 -0.051 0.000 2.124 4 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 4 Q C 1.792 177.839 176.000 0.079 0.000 0.977 4 Q CA 1.575 57.387 55.803 0.014 0.000 0.850 4 Q CB -0.280 28.469 28.738 0.019 0.000 0.901 4 Q HN 0.637 nan 8.270 nan 0.000 0.429 5 H N 0.636 119.726 119.070 0.034 0.000 2.353 5 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 5 H C 1.784 177.159 175.328 0.078 0.000 1.090 5 H CA 1.491 57.577 56.048 0.063 0.000 1.327 5 H CB -0.066 29.734 29.762 0.064 0.000 1.383 5 H HN 0.112 nan 8.280 nan 0.000 0.508 6 L N -1.057 120.208 121.223 0.071 0.000 2.072 6 L HA -0.159 4.180 4.340 -0.001 0.000 0.205 6 L C 2.938 179.876 176.870 0.114 0.000 1.079 6 L CA 1.018 55.907 54.840 0.082 0.000 0.752 6 L CB -0.714 41.473 42.059 0.214 0.000 0.906 6 L HN 0.470 nan 8.230 nan 0.000 0.436 7 C N 0.772 120.119 119.300 0.078 0.000 2.413 7 C HA -0.127 4.332 4.460 -0.001 0.000 0.276 7 C C 2.903 177.929 174.990 0.059 0.000 1.248 7 C CA 1.078 60.140 59.018 0.073 0.000 1.742 7 C CB -1.250 26.500 27.740 0.015 0.000 2.017 7 C HN 0.643 nan 8.230 nan 0.000 0.481 8 G N -0.660 108.143 108.800 0.005 0.000 2.422 8 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 8 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 8 G C 1.920 176.714 174.900 -0.177 0.000 1.146 8 G CA 1.251 46.334 45.100 -0.028 0.000 0.769 8 G HN 0.629 nan 8.290 nan 0.000 0.547 9 S N -0.219 115.362 115.700 -0.198 0.000 2.370 9 S HA -0.170 4.299 4.470 -0.001 0.000 0.226 9 S C 2.139 176.590 174.600 -0.249 0.000 1.033 9 S CA 1.526 59.572 58.200 -0.257 0.000 1.011 9 S CB -0.486 62.542 63.200 -0.287 0.000 0.852 9 S HN 0.610 nan 8.310 nan 0.000 0.457 10 H N 0.542 119.543 119.070 -0.115 0.000 2.395 10 H HA 0.102 4.658 4.556 0.001 0.000 0.299 10 H C 2.228 177.495 175.328 -0.103 0.000 1.070 10 H CA 1.290 57.287 56.048 -0.085 0.000 1.356 10 H CB -0.270 29.460 29.762 -0.053 0.000 1.401 10 H HN 0.365 nan 8.280 nan 0.000 0.524 11 L N 0.928 122.151 121.223 0.000 0.000 2.012 11 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 11 L C 2.854 179.612 176.870 -0.188 0.000 1.073 11 L CA 1.405 56.204 54.840 -0.068 0.000 0.748 11 L CB -0.435 41.607 42.059 -0.029 0.000 0.891 11 L HN 0.179 nan 8.230 nan 0.000 0.431 12 V N -2.628 117.115 119.914 -0.286 0.000 2.427 12 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 12 V C 2.257 178.241 176.094 -0.184 0.000 1.051 12 V CA 1.900 64.009 62.300 -0.318 0.000 1.048 12 V CB -0.784 30.867 31.823 -0.287 0.000 0.666 12 V HN 0.582 nan 8.190 nan 0.000 0.456 13 E N 1.564 121.692 120.200 -0.119 0.000 2.058 13 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 13 E C 2.169 178.772 176.600 0.004 0.000 0.997 13 E CA 1.847 58.226 56.400 -0.035 0.000 0.801 13 E CB -0.453 29.207 29.700 -0.066 0.000 0.746 13 E HN 0.674 nan 8.360 nan 0.000 0.450 14 A N 1.006 123.799 122.820 -0.045 0.000 1.930 14 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 14 A C 2.253 179.768 177.584 -0.116 0.000 1.175 14 A CA 1.068 53.076 52.037 -0.048 0.000 0.627 14 A CB -0.583 18.393 19.000 -0.040 0.000 0.815 14 A HN 0.341 nan 8.150 nan 0.000 0.443 15 L N -2.155 118.910 121.223 -0.262 0.000 2.046 15 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 15 L C 2.571 179.212 176.870 -0.382 0.000 1.077 15 L CA 1.752 56.304 54.840 -0.481 0.000 0.747 15 L CB -0.636 40.794 42.059 -1.048 0.000 0.896 15 L HN 0.590 nan 8.230 nan 0.000 0.432 16 Y N 0.532 120.631 120.300 -0.335 0.000 2.165 16 Y HA -0.321 4.228 4.550 -0.001 0.000 0.286 16 Y C 2.364 178.284 175.900 0.033 0.000 1.155 16 Y CA 1.819 59.953 58.100 0.058 0.000 1.164 16 Y CB -0.173 38.358 38.460 0.117 0.000 0.978 16 Y HN 0.061 nan 8.280 nan 0.000 0.513 17 L N -0.708 120.507 121.223 -0.013 0.000 2.027 17 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 17 L C 2.437 179.247 176.870 -0.100 0.000 1.074 17 L CA 1.847 56.649 54.840 -0.063 0.000 0.745 17 L CB -1.099 40.970 42.059 0.016 0.000 0.898 17 L HN 0.214 nan 8.230 nan 0.000 0.433 18 V N -1.354 118.513 119.914 -0.079 0.000 2.591 18 V HA -0.222 3.898 4.120 -0.001 0.000 0.249 18 V C 2.251 178.314 176.094 -0.051 0.000 1.053 18 V CA 1.720 63.985 62.300 -0.059 0.000 1.068 18 V CB 0.032 31.826 31.823 -0.047 0.000 0.689 18 V HN 0.715 nan 8.190 nan 0.000 0.462 19 C N 0.225 119.497 119.300 -0.047 0.000 2.485 19 C HA 0.409 4.869 4.460 -0.001 0.000 0.277 19 C C 2.028 177.006 174.990 -0.019 0.000 1.376 19 C CA 0.086 59.114 59.018 0.016 0.000 1.759 19 C CB -1.321 26.505 27.740 0.144 0.000 1.970 19 C HN 0.824 nan 8.230 nan 0.000 0.509 20 G N 1.094 109.825 108.800 -0.115 0.000 2.672 20 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.324 20 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.324 20 G C 0.778 175.620 174.900 -0.097 0.000 1.286 20 G CA 0.821 45.826 45.100 -0.159 0.000 1.004 20 G HN 0.483 nan 8.290 nan 0.000 0.548 21 E N 0.746 120.913 120.200 -0.055 0.000 2.338 21 E HA -0.068 4.282 4.350 -0.001 0.000 0.197 21 E C 2.786 179.385 176.600 -0.002 0.000 1.007 21 E CA 0.761 57.147 56.400 -0.024 0.000 0.849 21 E CB -0.052 29.639 29.700 -0.016 0.000 0.774 21 E HN 0.497 nan 8.360 nan 0.000 0.506 22 R N 0.086 120.593 120.500 0.012 0.000 2.092 22 R HA -0.026 4.313 4.340 -0.001 0.000 0.231 22 R C 1.365 177.697 176.300 0.053 0.000 1.119 22 R CA 0.587 56.708 56.100 0.035 0.000 0.970 22 R CB -0.273 30.057 30.300 0.051 0.000 0.864 22 R HN 0.157 nan 8.270 nan 0.000 0.440 23 G N 0.584 109.435 108.800 0.085 0.000 2.641 23 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.254 23 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.254 23 G C -0.239 174.804 174.900 0.238 0.000 1.315 23 G CA 0.134 45.298 45.100 0.107 0.000 0.907 23 G HN 0.405 nan 8.290 nan 0.000 0.572 24 F N -3.749 116.266 119.950 0.108 0.000 2.741 24 F HA 0.725 5.252 4.527 -0.001 0.000 0.311 24 F C -1.286 174.663 175.800 0.248 0.000 1.149 24 F CA -1.827 56.267 58.000 0.158 0.000 0.930 24 F CB 1.149 40.238 39.000 0.149 0.000 1.312 24 F HN 0.910 nan 8.300 nan 0.000 0.450 25 F N 3.254 123.370 119.950 0.275 0.000 2.427 25 F HA 0.516 5.042 4.527 -0.001 0.000 0.346 25 F C -1.636 174.385 175.800 0.368 0.000 1.120 25 F CA -2.318 55.801 58.000 0.197 0.000 1.033 25 F CB 1.137 40.203 39.000 0.110 0.000 1.126 25 F HN 0.597 nan 8.300 nan 0.000 0.462 26 Y N 5.047 125.725 120.300 0.631 0.000 2.369 26 Y HA 0.435 4.985 4.550 0.000 0.000 0.337 26 Y C -0.633 175.273 175.900 0.011 0.000 0.961 26 Y CA -0.640 57.615 58.100 0.257 0.000 1.186 26 Y CB 0.884 39.548 38.460 0.339 0.000 1.139 26 Y HN 0.550 nan 8.280 nan 0.000 0.494 27 T N 8.405 122.452 114.554 -0.845 0.000 2.963 27 T HA 0.335 4.685 4.350 -0.001 0.000 0.343 27 T C -2.528 171.762 174.700 -0.683 0.000 1.146 27 T CA -1.272 60.381 62.100 -0.745 0.000 1.016 27 T CB 0.490 68.837 68.868 -0.868 0.000 1.046 27 T HN 0.457 nan 8.240 nan 0.000 0.496 28 P HA 0.548 nan 4.420 nan 0.000 0.274 28 P C -0.204 176.981 177.300 -0.191 0.000 1.246 28 P CA -0.427 62.457 63.100 -0.361 0.000 0.795 28 P CB 0.769 32.367 31.700 -0.169 0.000 1.006 29 K N 0.000 120.330 120.400 -0.117 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 29 K CA 0.000 56.241 56.287 -0.077 0.000 0.000 29 K CB 0.000 32.466 32.500 -0.056 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000