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 1tyl_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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.148 45.100 0.079 0.000 0.502 2 I N 0.926 121.360 120.570 -0.226 0.000 2.361 2 I HA -0.093 4.072 4.170 -0.008 0.000 0.251 2 I C 2.457 178.448 176.117 -0.210 0.000 1.133 2 I CA 1.427 62.429 61.300 -0.496 0.000 1.413 2 I CB -0.033 37.359 38.000 -1.014 0.000 1.073 2 I HN 0.167 nan 8.210 nan 0.000 0.424 3 V N 1.274 121.104 119.914 -0.139 0.000 2.379 3 V HA -0.171 3.945 4.120 -0.008 0.000 0.245 3 V C 2.411 178.481 176.094 -0.040 0.000 1.044 3 V CA 1.614 63.866 62.300 -0.080 0.000 1.036 3 V CB -0.741 31.042 31.823 -0.067 0.000 0.664 3 V HN 0.446 nan 8.190 nan 0.000 0.453 4 E N 0.273 120.462 120.200 -0.019 0.000 2.107 4 E HA -0.219 4.126 4.350 -0.008 0.000 0.191 4 E C 2.035 178.643 176.600 0.014 0.000 0.982 4 E CA 1.168 57.569 56.400 0.002 0.000 0.809 4 E CB -0.412 29.296 29.700 0.013 0.000 0.756 4 E HN 0.738 nan 8.360 nan 0.000 0.459 5 Q N 0.258 120.074 119.800 0.027 0.000 1.994 5 Q HA -0.074 4.261 4.340 -0.008 0.000 0.198 5 Q C 1.668 177.690 176.000 0.036 0.000 0.976 5 Q CA 1.828 57.664 55.803 0.055 0.000 0.828 5 Q CB 0.005 28.818 28.738 0.125 0.000 0.894 5 Q HN 0.296 nan 8.270 nan 0.000 0.432 6 c N -0.151 118.455 118.600 0.010 0.000 2.626 6 c HA 0.187 4.753 4.570 -0.008 0.000 0.266 6 c C 2.358 176.441 174.090 -0.011 0.000 1.317 6 c CA -0.606 55.723 56.329 0.000 0.000 1.716 6 c CB -1.043 41.453 42.510 -0.023 0.000 1.819 6 c HN 0.660 nan 8.230 nan 0.000 0.578 7 C N 0.331 119.621 119.300 -0.016 0.000 2.541 7 C HA -0.027 4.429 4.460 -0.008 0.000 0.284 7 C C 2.859 177.846 174.990 -0.005 0.000 1.341 7 C CA 1.087 60.096 59.018 -0.015 0.000 1.732 7 C CB -1.277 26.450 27.740 -0.022 0.000 2.126 7 C HN 0.634 nan 8.230 nan 0.000 0.505 8 T N 1.356 115.910 114.554 0.000 0.000 2.607 8 T HA -0.120 4.225 4.350 -0.008 0.000 0.267 8 T C 0.822 175.527 174.700 0.008 0.000 1.049 8 T CA 1.941 64.044 62.100 0.005 0.000 1.162 8 T CB -0.333 68.541 68.868 0.010 0.000 0.863 8 T HN 0.682 nan 8.240 nan 0.000 0.424 9 S N 0.283 115.991 115.700 0.013 0.000 2.548 9 S HA 0.617 5.082 4.470 -0.008 0.000 0.286 9 S C -0.549 174.063 174.600 0.020 0.000 1.098 9 S CA -1.280 56.931 58.200 0.017 0.000 0.930 9 S CB 1.616 64.829 63.200 0.022 0.000 1.070 9 S HN 0.503 nan 8.310 nan 0.000 0.480 10 I N 1.691 122.273 120.570 0.020 0.000 2.634 10 I HA 0.479 4.644 4.170 -0.008 0.000 0.284 10 I C -0.648 175.491 176.117 0.037 0.000 1.124 10 I CA -0.505 60.809 61.300 0.023 0.000 1.417 10 I CB 0.146 38.157 38.000 0.018 0.000 1.396 10 I HN 0.743 nan 8.210 nan 0.000 0.571 11 c N 6.126 124.751 118.600 0.042 0.000 2.358 11 c HA 0.529 5.095 4.570 -0.008 0.000 0.342 11 c C 0.806 174.929 174.090 0.054 0.000 1.234 11 c CA -0.492 55.875 56.329 0.063 0.000 1.969 11 c CB 0.822 43.383 42.510 0.084 0.000 2.346 11 c HN 0.928 nan 8.230 nan 0.000 0.525 12 S N 2.723 118.469 115.700 0.076 0.000 2.655 12 S HA 0.351 4.816 4.470 -0.008 0.000 0.265 12 S C 1.020 175.613 174.600 -0.012 0.000 1.240 12 S CA -0.617 57.629 58.200 0.077 0.000 0.986 12 S CB 0.348 63.676 63.200 0.214 0.000 0.985 12 S HN 0.633 nan 8.310 nan 0.000 0.562 13 L N -0.280 120.839 121.223 -0.173 0.000 2.191 13 L HA -0.102 4.233 4.340 -0.008 0.000 0.212 13 L C 2.220 178.854 176.870 -0.394 0.000 1.103 13 L CA 1.564 56.212 54.840 -0.320 0.000 0.769 13 L CB -0.937 40.844 42.059 -0.463 0.000 0.908 13 L HN 0.740 nan 8.230 nan 0.000 0.438 14 Y N 0.290 120.602 120.300 0.020 0.000 2.220 14 Y HA -0.200 4.348 4.550 -0.003 0.000 0.291 14 Y C 2.809 178.715 175.900 0.010 0.000 1.129 14 Y CA 0.937 59.044 58.100 0.010 0.000 1.161 14 Y CB -0.584 37.879 38.460 0.004 0.000 0.997 14 Y HN 0.192 nan 8.280 nan 0.000 0.522 15 Q N -0.090 119.794 119.800 0.140 0.000 2.119 15 Q HA -0.109 4.227 4.340 -0.008 0.000 0.201 15 Q C 2.214 178.277 176.000 0.105 0.000 0.972 15 Q CA 1.273 57.136 55.803 0.100 0.000 0.847 15 Q CB -0.277 28.530 28.738 0.115 0.000 0.903 15 Q HN 0.484 nan 8.270 nan 0.000 0.433 16 L N 0.645 121.934 121.223 0.110 0.000 2.083 16 L HA -0.192 4.144 4.340 -0.008 0.000 0.209 16 L C 2.279 179.233 176.870 0.140 0.000 1.083 16 L CA 1.046 55.990 54.840 0.174 0.000 0.752 16 L CB -0.336 41.760 42.059 0.062 0.000 0.899 16 L HN 0.287 nan 8.230 nan 0.000 0.433 17 E N 0.163 120.383 120.200 0.034 0.000 2.267 17 E HA -0.223 4.122 4.350 -0.008 0.000 0.197 17 E C 1.760 178.350 176.600 -0.016 0.000 0.998 17 E CA 0.615 57.020 56.400 0.008 0.000 0.830 17 E CB 0.101 29.796 29.700 -0.009 0.000 0.751 17 E HN 0.451 nan 8.360 nan 0.000 0.491 18 N N -0.132 118.515 118.700 -0.088 0.000 2.149 18 N HA -0.177 4.558 4.740 -0.008 0.000 0.188 18 N C 0.927 176.253 175.510 -0.306 0.000 1.019 18 N CA 1.128 54.023 53.050 -0.260 0.000 0.857 18 N CB -0.263 37.942 38.487 -0.471 0.000 0.997 18 N HN 0.324 nan 8.380 nan 0.000 0.426 19 Y N 0.048 120.349 120.300 0.002 0.000 2.490 19 Y HA 0.178 4.725 4.550 -0.005 0.000 0.281 19 Y C 1.136 177.034 175.900 -0.003 0.000 1.174 19 Y CA -0.674 57.426 58.100 -0.001 0.000 1.295 19 Y CB -0.336 38.122 38.460 -0.003 0.000 1.062 19 Y HN -0.061 nan 8.280 nan 0.000 0.522 20 C N 0.553 119.910 119.300 0.095 0.000 2.553 20 C HA 0.116 4.571 4.460 -0.008 0.000 0.345 20 C C 1.090 176.104 174.990 0.040 0.000 1.369 20 C CA -0.947 58.107 59.018 0.059 0.000 2.447 20 C CB -0.123 27.637 27.740 0.033 0.000 2.358 20 C HN 0.468 nan 8.230 nan 0.000 0.676 21 N N 0.000 118.718 118.700 0.029 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.062 53.050 0.021 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