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 1odr_1_A DATA FIRST_RESID 1 DATA SEQUENCE YSDELRQRLA ARLEALKENG 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 S N -0.293 115.495 115.700 0.146 0.000 2.514 2 S HA 0.025 4.539 4.470 0.073 0.000 0.193 2 S C -0.981 173.651 174.600 0.053 0.000 0.790 2 S CA 0.218 58.466 58.200 0.080 0.000 0.958 2 S CB 1.049 64.285 63.200 0.060 0.000 1.696 2 S HN -0.068 8.332 8.310 0.150 0.000 0.514 3 D N 0.320 120.748 120.400 0.048 0.000 2.672 3 D HA 0.055 4.710 4.640 0.025 0.000 0.287 3 D C -0.910 175.400 176.300 0.017 0.000 1.559 3 D CA 0.157 54.175 54.000 0.030 0.000 0.796 3 D CB 0.869 41.689 40.800 0.034 0.000 1.181 3 D HN 0.169 8.572 8.370 0.055 0.000 0.458 4 E N -1.476 118.731 120.200 0.011 0.000 2.895 4 E HA -0.013 4.336 4.350 -0.003 0.000 0.254 4 E C 1.155 177.752 176.600 -0.006 0.000 1.139 4 E CA 0.248 56.646 56.400 -0.003 0.000 1.832 4 E CB -0.526 29.162 29.700 -0.019 0.000 2.683 4 E HN -0.182 8.189 8.360 0.019 0.000 1.040 5 L N 0.468 121.689 121.223 -0.005 0.000 2.270 5 L HA -0.045 4.290 4.340 -0.010 0.000 0.210 5 L C 1.858 178.732 176.870 0.006 0.000 1.104 5 L CA 1.645 56.482 54.840 -0.004 0.000 0.804 5 L CB -0.158 41.897 42.059 -0.008 0.000 0.937 5 L HN -0.218 8.011 8.230 -0.002 0.000 0.450 6 R N -0.173 120.335 120.500 0.014 0.000 2.105 6 R HA -0.303 4.046 4.340 0.015 0.000 0.239 6 R C 2.089 178.394 176.300 0.009 0.000 1.135 6 R CA 3.228 59.337 56.100 0.015 0.000 0.967 6 R CB -0.573 29.739 30.300 0.020 0.000 0.861 6 R HN 0.315 8.596 8.270 0.018 0.000 0.442 7 Q N -3.293 116.511 119.800 0.006 0.000 2.124 7 Q HA -0.290 4.053 4.340 0.005 0.000 0.202 7 Q C 2.086 178.087 176.000 0.002 0.000 0.977 7 Q CA 3.312 59.117 55.803 0.004 0.000 0.850 7 Q CB -0.587 28.152 28.738 0.002 0.000 0.901 7 Q HN 0.359 8.627 8.270 0.007 0.007 0.429 8 R N 0.080 120.580 120.500 0.000 0.000 2.091 8 R HA -0.278 4.061 4.340 -0.002 0.000 0.238 8 R C 2.153 178.454 176.300 0.001 0.000 1.136 8 R CA 2.402 58.502 56.100 -0.001 0.000 0.959 8 R CB -1.047 29.251 30.300 -0.004 0.000 0.856 8 R HN -0.666 7.476 8.270 0.000 0.128 0.437 9 L N -1.599 119.626 121.223 0.003 0.000 2.046 9 L HA -0.188 4.154 4.340 0.003 0.000 0.208 9 L C 1.539 178.411 176.870 0.004 0.000 1.077 9 L CA 3.290 58.132 54.840 0.004 0.000 0.747 9 L CB -0.522 41.541 42.059 0.007 0.000 0.896 9 L HN -0.552 7.578 8.230 0.004 0.102 0.432 10 A N -1.728 121.094 122.820 0.004 0.000 1.978 10 A HA -0.417 3.905 4.320 0.004 0.000 0.220 10 A C 1.794 179.379 177.584 0.002 0.000 1.170 10 A CA 2.933 54.972 52.037 0.003 0.000 0.636 10 A CB -1.132 17.870 19.000 0.004 0.000 0.810 10 A HN -0.323 7.762 8.150 0.004 0.068 0.448 11 A N -1.752 121.068 122.820 0.001 0.000 1.898 11 A HA -0.296 4.025 4.320 0.001 0.000 0.216 11 A C 1.814 179.398 177.584 0.001 0.000 1.181 11 A CA 2.769 54.806 52.037 0.001 0.000 0.620 11 A CB -0.846 18.154 19.000 -0.000 0.000 0.819 11 A HN -0.451 7.564 8.150 0.001 0.136 0.442 12 R N -1.368 119.133 120.500 0.001 0.000 2.096 12 R HA -0.280 4.060 4.340 0.000 0.000 0.235 12 R C 2.382 178.683 176.300 0.001 0.000 1.127 12 R CA 2.844 58.945 56.100 0.001 0.000 0.968 12 R CB -0.099 30.202 30.300 0.001 0.000 0.861 12 R HN -0.747 7.524 8.270 0.001 0.000 0.440 13 L N -1.882 119.342 121.223 0.002 0.000 2.217 13 L HA -0.289 4.052 4.340 0.002 0.000 0.211 13 L C 1.954 178.825 176.870 0.002 0.000 1.107 13 L CA 2.499 57.340 54.840 0.002 0.000 0.783 13 L CB -0.303 41.758 42.059 0.002 0.000 0.919 13 L HN -0.456 7.671 8.230 0.002 0.104 0.442 14 E N -1.009 119.192 120.200 0.001 0.000 2.058 14 E HA -0.333 4.017 4.350 0.001 0.000 0.194 14 E C 1.989 178.590 176.600 0.001 0.000 0.997 14 E CA 3.033 59.434 56.400 0.001 0.000 0.801 14 E CB -0.601 29.099 29.700 0.001 0.000 0.746 14 E HN -0.454 7.763 8.360 0.001 0.145 0.450 15 A N -2.145 120.676 122.820 0.001 0.000 1.898 15 A HA -0.170 4.150 4.320 0.000 0.000 0.216 15 A C 2.058 179.642 177.584 0.001 0.000 1.181 15 A CA 2.614 54.652 52.037 0.001 0.000 0.620 15 A CB -0.299 18.701 19.000 0.000 0.000 0.819 15 A HN -0.354 7.785 8.150 0.001 0.012 0.442 16 L N -3.351 117.872 121.223 0.001 0.000 2.275 16 L HA -0.229 4.111 4.340 0.001 0.000 0.215 16 L C 1.242 178.112 176.870 0.001 0.000 1.119 16 L CA 1.485 56.325 54.840 0.001 0.000 0.790 16 L CB 0.001 42.061 42.059 0.001 0.000 0.919 16 L HN -0.672 7.543 8.230 0.001 0.015 0.443 17 K N -3.491 116.910 120.400 0.001 0.000 2.504 17 K HA -0.014 4.307 4.320 0.001 0.000 0.199 17 K C -0.538 176.063 176.600 0.001 0.000 1.028 17 K CA -0.955 55.333 56.287 0.001 0.000 1.164 17 K CB -1.066 31.435 32.500 0.001 0.000 0.877 17 K HN -0.687 7.407 8.250 0.001 0.157 0.508 18 E N -0.343 119.857 120.200 0.001 0.000 3.582 18 E HA 0.071 4.422 4.350 0.001 0.000 0.217 18 E C -1.108 175.492 176.600 0.001 0.000 1.092 18 E CA -0.082 56.318 56.400 0.001 0.000 1.365 18 E CB -0.371 29.329 29.700 0.001 0.000 1.278 18 E HN -0.579 7.670 8.360 0.001 0.112 0.439 19 N N -2.076 116.624 118.700 0.001 0.000 2.128 19 N HA 0.087 4.828 4.740 0.001 0.000 0.276 19 N C 0.029 175.539 175.510 0.001 0.000 1.008 19 N CA 0.244 53.294 53.050 0.001 0.000 0.762 19 N CB 1.027 39.515 38.487 0.001 0.000 1.811 19 N HN 0.090 8.408 8.380 0.001 0.062 0.722 20 G N 0.000 108.800 108.800 0.001 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 20 G CA 0.000 45.100 45.100 0.001 0.000 0.000 20 G HN 0.000 8.290 8.290 0.001 0.000 0.000