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 1tym_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 I N 0.248 120.653 120.570 -0.275 0.000 2.208 2 I HA -0.161 4.005 4.170 -0.006 0.000 0.245 2 I C 2.658 178.635 176.117 -0.232 0.000 1.097 2 I CA 1.782 62.765 61.300 -0.528 0.000 1.363 2 I CB -0.083 37.309 38.000 -1.014 0.000 1.051 2 I HN 0.251 nan 8.210 nan 0.000 0.413 3 V N 1.692 121.512 119.914 -0.156 0.000 2.287 3 V HA -0.265 3.851 4.120 -0.006 0.000 0.248 3 V C 2.544 178.608 176.094 -0.051 0.000 1.053 3 V CA 2.146 64.392 62.300 -0.090 0.000 1.027 3 V CB -1.021 30.761 31.823 -0.067 0.000 0.646 3 V HN 0.511 nan 8.190 nan 0.000 0.447 4 E N 0.319 120.500 120.200 -0.033 0.000 2.051 4 E HA -0.264 4.082 4.350 -0.006 0.000 0.192 4 E C 2.104 178.706 176.600 0.004 0.000 0.991 4 E CA 1.436 57.831 56.400 -0.008 0.000 0.799 4 E CB -0.683 29.020 29.700 0.006 0.000 0.748 4 E HN 0.664 nan 8.360 nan 0.000 0.449 5 Q N -0.252 119.558 119.800 0.016 0.000 2.020 5 Q HA -0.074 4.262 4.340 -0.006 0.000 0.202 5 Q C 2.161 178.179 176.000 0.031 0.000 0.982 5 Q CA 1.893 57.724 55.803 0.046 0.000 0.838 5 Q CB -0.027 28.781 28.738 0.117 0.000 0.899 5 Q HN 0.353 nan 8.270 nan 0.000 0.423 6 c N -1.676 116.925 118.600 0.001 0.000 2.912 6 c HA 0.171 4.737 4.570 -0.006 0.000 0.274 6 c C 2.398 176.477 174.090 -0.018 0.000 1.248 6 c CA -0.843 55.484 56.329 -0.004 0.000 1.694 6 c CB -0.685 41.816 42.510 -0.014 0.000 2.024 6 c HN 0.663 nan 8.230 nan 0.000 0.605 7 C N 0.495 119.778 119.300 -0.028 0.000 2.598 7 C HA 0.046 4.503 4.460 -0.006 0.000 0.291 7 C C 2.866 177.847 174.990 -0.015 0.000 1.437 7 C CA 1.376 60.379 59.018 -0.026 0.000 1.864 7 C CB -0.919 26.799 27.740 -0.037 0.000 2.068 7 C HN 0.503 nan 8.230 nan 0.000 0.618 8 T N 1.505 116.050 114.554 -0.014 0.000 2.720 8 T HA -0.042 4.304 4.350 -0.006 0.000 0.268 8 T C 1.025 175.724 174.700 -0.001 0.000 1.037 8 T CA 1.827 63.923 62.100 -0.007 0.000 1.144 8 T CB -0.302 68.562 68.868 -0.007 0.000 0.864 8 T HN 0.840 nan 8.240 nan 0.000 0.444 9 S N -0.681 115.021 115.700 0.004 0.000 2.855 9 S HA 0.703 5.169 4.470 -0.006 0.000 0.308 9 S C -0.693 173.914 174.600 0.011 0.000 1.077 9 S CA -1.067 57.139 58.200 0.009 0.000 0.896 9 S CB 1.062 64.270 63.200 0.014 0.000 1.339 9 S HN 0.216 nan 8.310 nan 0.000 0.602 10 I N 0.364 120.944 120.570 0.016 0.000 2.474 10 I HA 0.430 4.596 4.170 -0.006 0.000 0.294 10 I C -0.792 175.342 176.117 0.028 0.000 1.005 10 I CA -0.674 60.636 61.300 0.017 0.000 1.113 10 I CB 1.755 39.763 38.000 0.014 0.000 1.289 10 I HN 0.584 nan 8.210 nan 0.000 0.436 11 c N 3.949 122.567 118.600 0.030 0.000 2.341 11 c HA 0.507 5.074 4.570 -0.006 0.000 0.338 11 c C 0.804 174.913 174.090 0.033 0.000 1.257 11 c CA -0.476 55.879 56.329 0.044 0.000 1.883 11 c CB 1.004 43.546 42.510 0.054 0.000 2.334 11 c HN 0.882 nan 8.230 nan 0.000 0.524 12 S N 2.939 118.666 115.700 0.046 0.000 2.632 12 S HA 0.273 4.740 4.470 -0.006 0.000 0.267 12 S C 0.957 175.538 174.600 -0.032 0.000 1.276 12 S CA -0.567 57.654 58.200 0.035 0.000 0.998 12 S CB 0.471 63.737 63.200 0.109 0.000 0.953 12 S HN 0.692 nan 8.310 nan 0.000 0.547 13 L N 0.992 122.122 121.223 -0.154 0.000 2.043 13 L HA -0.087 4.250 4.340 -0.006 0.000 0.212 13 L C 1.970 178.577 176.870 -0.438 0.000 1.075 13 L CA 1.936 56.574 54.840 -0.336 0.000 0.752 13 L CB -1.351 40.416 42.059 -0.486 0.000 0.891 13 L HN 0.819 nan 8.230 nan 0.000 0.432 14 Y N -0.120 120.187 120.300 0.013 0.000 2.181 14 Y HA -0.225 4.324 4.550 -0.002 0.000 0.288 14 Y C 2.728 178.626 175.900 -0.003 0.000 1.146 14 Y CA 1.748 59.849 58.100 0.001 0.000 1.164 14 Y CB -0.798 37.660 38.460 -0.004 0.000 0.982 14 Y HN 0.344 nan 8.280 nan 0.000 0.515 15 Q N -0.751 119.115 119.800 0.111 0.000 2.079 15 Q HA -0.172 4.164 4.340 -0.006 0.000 0.200 15 Q C 2.212 178.270 176.000 0.096 0.000 0.974 15 Q CA 1.295 57.149 55.803 0.084 0.000 0.840 15 Q CB -0.414 28.385 28.738 0.102 0.000 0.898 15 Q HN 0.350 nan 8.270 nan 0.000 0.430 16 L N 1.424 122.699 121.223 0.086 0.000 2.079 16 L HA -0.192 4.144 4.340 -0.006 0.000 0.210 16 L C 1.809 178.753 176.870 0.124 0.000 1.081 16 L CA 1.748 56.675 54.840 0.145 0.000 0.752 16 L CB -0.286 41.797 42.059 0.040 0.000 0.896 16 L HN 0.197 nan 8.230 nan 0.000 0.433 17 E N -0.887 119.323 120.200 0.016 0.000 2.333 17 E HA -0.219 4.127 4.350 -0.006 0.000 0.198 17 E C 1.735 178.301 176.600 -0.055 0.000 1.007 17 E CA 0.994 57.391 56.400 -0.005 0.000 0.845 17 E CB -0.336 29.362 29.700 -0.002 0.000 0.766 17 E HN 0.686 nan 8.360 nan 0.000 0.507 18 N N -0.041 118.558 118.700 -0.168 0.000 2.272 18 N HA -0.160 4.576 4.740 -0.006 0.000 0.185 18 N C 0.752 175.951 175.510 -0.520 0.000 1.014 18 N CA 0.767 53.585 53.050 -0.388 0.000 0.870 18 N CB -0.014 38.119 38.487 -0.591 0.000 0.975 18 N HN 0.216 nan 8.380 nan 0.000 0.433 19 Y N 0.047 120.351 120.300 0.007 0.000 2.461 19 Y HA 0.228 4.776 4.550 -0.004 0.000 0.277 19 Y C 0.816 176.717 175.900 0.001 0.000 1.182 19 Y CA -0.806 57.296 58.100 0.003 0.000 1.276 19 Y CB -0.373 38.087 38.460 -0.001 0.000 1.087 19 Y HN 0.029 nan 8.280 nan 0.000 0.519 20 C N 1.148 120.485 119.300 0.062 0.000 2.480 20 C HA 0.233 4.689 4.460 -0.006 0.000 0.358 20 C C 0.824 175.831 174.990 0.029 0.000 1.309 20 C CA -0.968 58.078 59.018 0.046 0.000 2.465 20 C CB 0.211 27.965 27.740 0.025 0.000 2.379 20 C HN 0.378 nan 8.230 nan 0.000 0.642 21 N N 0.000 118.716 118.700 0.026 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667