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_C 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 -0.007 0.000 0.244 1 G C 0.000 174.872 174.900 -0.047 0.000 0.946 1 G CA 0.000 45.119 45.100 0.031 0.000 0.502 2 I N 0.527 120.918 120.570 -0.298 0.000 2.286 2 I HA -0.128 4.038 4.170 -0.007 0.000 0.248 2 I C 2.533 178.512 176.117 -0.229 0.000 1.115 2 I CA 1.549 62.518 61.300 -0.551 0.000 1.392 2 I CB -0.077 37.328 38.000 -0.990 0.000 1.065 2 I HN 0.198 nan 8.210 nan 0.000 0.418 3 V N 0.880 120.697 119.914 -0.162 0.000 2.358 3 V HA -0.249 3.867 4.120 -0.007 0.000 0.246 3 V C 2.328 178.392 176.094 -0.050 0.000 1.047 3 V CA 1.874 64.120 62.300 -0.091 0.000 1.035 3 V CB -0.729 31.048 31.823 -0.076 0.000 0.658 3 V HN 0.402 nan 8.190 nan 0.000 0.452 4 E N 0.118 120.297 120.200 -0.035 0.000 2.051 4 E HA -0.247 4.099 4.350 -0.007 0.000 0.192 4 E C 2.243 178.847 176.600 0.007 0.000 0.991 4 E CA 1.692 58.088 56.400 -0.007 0.000 0.799 4 E CB -0.305 29.400 29.700 0.008 0.000 0.748 4 E HN 0.712 nan 8.360 nan 0.000 0.449 5 Q N -0.659 119.153 119.800 0.020 0.000 2.096 5 Q HA -0.070 4.265 4.340 -0.007 0.000 0.197 5 Q C 1.271 177.293 176.000 0.036 0.000 0.964 5 Q CA 1.587 57.419 55.803 0.049 0.000 0.838 5 Q CB 0.031 28.840 28.738 0.118 0.000 0.906 5 Q HN 0.343 nan 8.270 nan 0.000 0.444 6 c N -0.390 118.216 118.600 0.009 0.000 2.791 6 c HA 0.281 4.847 4.570 -0.007 0.000 0.270 6 c C 2.136 176.221 174.090 -0.009 0.000 1.257 6 c CA -0.733 55.599 56.329 0.004 0.000 1.699 6 c CB -0.914 41.589 42.510 -0.011 0.000 1.904 6 c HN 0.664 nan 8.230 nan 0.000 0.603 7 C N 0.811 120.102 119.300 -0.015 0.000 2.541 7 C HA -0.026 4.430 4.460 -0.007 0.000 0.284 7 C C 2.849 177.837 174.990 -0.005 0.000 1.341 7 C CA 1.298 60.307 59.018 -0.015 0.000 1.732 7 C CB -1.219 26.507 27.740 -0.023 0.000 2.126 7 C HN 0.666 nan 8.230 nan 0.000 0.505 8 T N 1.248 115.801 114.554 -0.001 0.000 2.607 8 T HA -0.123 4.223 4.350 -0.007 0.000 0.267 8 T C 0.848 175.553 174.700 0.008 0.000 1.049 8 T CA 1.851 63.953 62.100 0.004 0.000 1.162 8 T CB -0.461 68.412 68.868 0.009 0.000 0.863 8 T HN 0.658 nan 8.240 nan 0.000 0.424 9 S N 0.516 116.224 115.700 0.012 0.000 2.568 9 S HA 0.637 5.103 4.470 -0.007 0.000 0.293 9 S C -0.547 174.065 174.600 0.020 0.000 1.089 9 S CA -1.326 56.884 58.200 0.017 0.000 0.945 9 S CB 1.666 64.879 63.200 0.022 0.000 1.077 9 S HN 0.527 nan 8.310 nan 0.000 0.485 10 I N 1.107 121.690 120.570 0.022 0.000 2.519 10 I HA 0.572 4.738 4.170 -0.007 0.000 0.287 10 I C -0.831 175.309 176.117 0.038 0.000 1.047 10 I CA -0.584 60.731 61.300 0.024 0.000 1.381 10 I CB 0.450 38.462 38.000 0.019 0.000 1.417 10 I HN 0.710 nan 8.210 nan 0.000 0.540 11 c N 6.178 124.804 118.600 0.043 0.000 2.319 11 c HA 0.513 5.079 4.570 -0.007 0.000 0.335 11 c C 0.785 174.907 174.090 0.053 0.000 1.274 11 c CA -0.469 55.898 56.329 0.064 0.000 1.806 11 c CB 0.598 43.159 42.510 0.085 0.000 2.329 11 c HN 0.927 nan 8.230 nan 0.000 0.524 12 S N 2.837 118.580 115.700 0.072 0.000 2.624 12 S HA 0.229 4.695 4.470 -0.007 0.000 0.263 12 S C 1.007 175.589 174.600 -0.030 0.000 1.287 12 S CA -0.572 57.666 58.200 0.064 0.000 0.990 12 S CB 0.334 63.657 63.200 0.205 0.000 0.950 12 S HN 0.765 nan 8.310 nan 0.000 0.561 13 L N 0.342 121.444 121.223 -0.202 0.000 2.079 13 L HA -0.099 4.237 4.340 -0.007 0.000 0.210 13 L C 1.992 178.632 176.870 -0.384 0.000 1.081 13 L CA 1.572 56.212 54.840 -0.333 0.000 0.752 13 L CB -0.506 41.249 42.059 -0.508 0.000 0.896 13 L HN 0.816 nan 8.230 nan 0.000 0.433 14 Y N 0.110 120.418 120.300 0.014 0.000 2.181 14 Y HA -0.282 4.267 4.550 -0.002 0.000 0.288 14 Y C 2.739 178.636 175.900 -0.004 0.000 1.146 14 Y CA 1.717 59.818 58.100 0.002 0.000 1.164 14 Y CB -0.788 37.671 38.460 -0.001 0.000 0.982 14 Y HN 0.283 nan 8.280 nan 0.000 0.515 15 Q N -0.169 119.703 119.800 0.121 0.000 2.079 15 Q HA -0.142 4.194 4.340 -0.007 0.000 0.200 15 Q C 2.291 178.330 176.000 0.066 0.000 0.974 15 Q CA 1.466 57.317 55.803 0.079 0.000 0.840 15 Q CB -0.339 28.461 28.738 0.104 0.000 0.898 15 Q HN 0.486 nan 8.270 nan 0.000 0.430 16 L N 0.524 121.803 121.223 0.093 0.000 2.083 16 L HA -0.201 4.135 4.340 -0.007 0.000 0.209 16 L C 2.176 179.107 176.870 0.101 0.000 1.083 16 L CA 1.117 56.053 54.840 0.160 0.000 0.752 16 L CB -0.325 41.775 42.059 0.068 0.000 0.899 16 L HN 0.259 nan 8.230 nan 0.000 0.433 17 E N 0.041 120.246 120.200 0.007 0.000 2.273 17 E HA -0.229 4.117 4.350 -0.007 0.000 0.198 17 E C 1.796 178.365 176.600 -0.053 0.000 1.002 17 E CA 0.738 57.131 56.400 -0.012 0.000 0.828 17 E CB 0.012 29.703 29.700 -0.015 0.000 0.747 17 E HN 0.434 nan 8.360 nan 0.000 0.491 18 N N -0.159 118.451 118.700 -0.150 0.000 2.205 18 N HA -0.175 4.561 4.740 -0.007 0.000 0.186 18 N C 0.962 176.246 175.510 -0.378 0.000 1.015 18 N CA 1.133 53.983 53.050 -0.334 0.000 0.862 18 N CB -0.197 37.958 38.487 -0.554 0.000 0.986 18 N HN 0.335 nan 8.380 nan 0.000 0.429 19 Y N -0.024 120.277 120.300 0.001 0.000 2.490 19 Y HA 0.196 4.743 4.550 -0.005 0.000 0.281 19 Y C 1.061 176.959 175.900 -0.003 0.000 1.174 19 Y CA -0.747 57.353 58.100 -0.001 0.000 1.295 19 Y CB -0.367 38.091 38.460 -0.003 0.000 1.062 19 Y HN -0.087 nan 8.280 nan 0.000 0.522 20 C N 1.109 120.463 119.300 0.089 0.000 2.595 20 C HA 0.102 4.558 4.460 -0.007 0.000 0.384 20 C C 1.070 176.081 174.990 0.035 0.000 1.289 20 C CA -1.040 58.010 59.018 0.053 0.000 2.372 20 C CB -0.375 27.382 27.740 0.027 0.000 2.593 20 C HN 0.485 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667