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 3loe_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcYcRIPAcI AGERRYGTcI YQGRLWAAcc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 18.907 19.000 -0.156 0.000 0.831 2 c N 0.547 119.104 118.600 -0.072 0.000 2.411 2 c HA 0.804 5.376 4.570 0.004 0.000 0.330 2 c C -0.505 173.540 174.090 -0.074 0.000 1.224 2 c CA -0.383 55.967 56.329 0.035 0.000 1.770 2 c CB -0.112 42.439 42.510 0.067 0.000 2.297 2 c HN 0.667 nan 8.230 nan 0.000 0.507 3 Y N -0.113 120.220 120.300 0.055 0.000 2.528 3 Y HA 0.495 5.045 4.550 0.001 0.000 0.335 3 Y C 0.350 176.299 175.900 0.080 0.000 1.093 3 Y CA -0.625 57.502 58.100 0.044 0.000 1.134 3 Y CB 1.065 39.555 38.460 0.049 0.000 1.253 3 Y HN 0.579 nan 8.280 nan 0.000 0.478 4 c N 3.264 122.009 118.600 0.242 0.000 2.273 4 c HA 0.636 5.208 4.570 0.004 0.000 0.328 4 c C -0.143 174.153 174.090 0.344 0.000 1.275 4 c CA -0.915 55.569 56.329 0.257 0.000 1.704 4 c CB -0.638 41.971 42.510 0.165 0.000 2.326 4 c HN 0.705 nan 8.230 nan 0.000 0.517 5 R N 2.911 123.672 120.500 0.435 0.000 2.725 5 R HA 0.753 5.095 4.340 0.004 0.000 0.277 5 R C -1.489 175.037 176.300 0.377 0.000 0.987 5 R CA -0.623 55.726 56.100 0.415 0.000 0.901 5 R CB 2.086 32.514 30.300 0.214 0.000 1.207 5 R HN 0.622 nan 8.270 nan 0.000 0.463 6 I N 2.772 123.510 120.570 0.281 0.000 2.533 6 I HA 0.309 4.481 4.170 0.004 0.000 0.290 6 I C -1.427 174.702 176.117 0.020 0.000 1.056 6 I CA -1.573 59.726 61.300 -0.002 0.000 1.057 6 I CB 2.906 40.705 38.000 -0.335 0.000 1.240 6 I HN 0.569 nan 8.210 nan 0.000 0.423 7 P HA 0.448 nan 4.420 nan 0.000 0.267 7 P C -0.395 176.892 177.300 -0.021 0.000 1.289 7 P CA 0.147 63.219 63.100 -0.047 0.000 0.866 7 P CB 1.091 32.760 31.700 -0.051 0.000 1.309 8 A N -0.771 122.053 122.820 0.007 0.000 2.601 8 A HA 0.499 4.821 4.320 0.004 0.000 0.291 8 A C -0.611 176.988 177.584 0.024 0.000 1.075 8 A CA -0.561 51.480 52.037 0.007 0.000 0.671 8 A CB 0.437 19.432 19.000 -0.008 0.000 1.277 8 A HN 0.095 nan 8.150 nan 0.000 0.417 9 c N 0.890 119.500 118.600 0.017 0.000 2.727 9 c HA 0.445 5.017 4.570 0.004 0.000 0.401 9 c C 1.223 175.311 174.090 -0.004 0.000 1.294 9 c CA 0.158 56.497 56.329 0.017 0.000 2.134 9 c CB -1.065 41.451 42.510 0.010 0.000 2.724 9 c HN 0.758 nan 8.230 nan 0.000 0.677 10 I N 0.920 121.476 120.570 -0.022 0.000 3.244 10 I HA 0.647 4.819 4.170 0.004 0.000 0.314 10 I C 0.602 176.702 176.117 -0.030 0.000 1.043 10 I CA -0.628 60.650 61.300 -0.037 0.000 1.099 10 I CB 0.261 38.219 38.000 -0.070 0.000 1.449 10 I HN 0.671 nan 8.210 nan 0.000 0.625 11 A N 1.930 124.733 122.820 -0.028 0.000 2.540 11 A HA 0.399 4.721 4.320 0.004 0.000 0.239 11 A C 1.307 178.883 177.584 -0.012 0.000 1.061 11 A CA 0.420 52.447 52.037 -0.018 0.000 0.758 11 A CB -0.994 17.996 19.000 -0.015 0.000 0.991 11 A HN 1.930 nan 8.150 nan 0.000 0.502 12 G N 1.473 110.272 108.800 -0.001 0.000 2.166 12 G HA2 -0.225 3.737 3.960 0.004 0.000 0.260 12 G HA3 -0.225 3.737 3.960 0.004 0.000 0.260 12 G C 0.001 174.918 174.900 0.029 0.000 0.986 12 G CA 0.853 45.961 45.100 0.013 0.000 0.683 12 G HN 0.920 nan 8.290 nan 0.000 0.527 13 E N -0.634 119.579 120.200 0.022 0.000 2.222 13 E HA 0.724 5.076 4.350 0.004 0.000 0.267 13 E C 0.375 176.988 176.600 0.021 0.000 0.963 13 E CA -0.893 55.535 56.400 0.048 0.000 0.837 13 E CB 1.250 30.975 29.700 0.042 0.000 1.183 13 E HN 0.311 nan 8.360 nan 0.000 0.403 14 R N 0.939 121.453 120.500 0.024 0.000 2.750 14 R HA 0.377 4.719 4.340 0.004 0.000 0.281 14 R C -0.557 175.579 176.300 -0.273 0.000 0.972 14 R CA -0.955 55.051 56.100 -0.157 0.000 0.912 14 R CB 2.206 32.351 30.300 -0.259 0.000 1.187 14 R HN 0.338 nan 8.270 nan 0.000 0.464 15 R N 1.883 122.186 120.500 -0.328 0.000 2.298 15 R HA 0.102 4.445 4.340 0.004 0.000 0.310 15 R C -0.472 175.544 176.300 -0.473 0.000 1.068 15 R CA 0.320 56.272 56.100 -0.246 0.000 0.957 15 R CB 0.439 30.667 30.300 -0.121 0.000 1.003 15 R HN 0.662 nan 8.270 nan 0.000 0.454 16 Y N 2.557 122.886 120.300 0.050 0.000 2.453 16 Y HA 0.376 4.929 4.550 0.006 0.000 0.247 16 Y C 0.986 176.911 175.900 0.042 0.000 1.124 16 Y CA 0.430 58.555 58.100 0.041 0.000 1.243 16 Y CB 1.797 40.281 38.460 0.039 0.000 1.213 16 Y HN 0.858 nan 8.280 nan 0.000 0.523 17 G N -0.977 107.915 108.800 0.153 0.000 2.393 17 G HA2 0.418 4.380 3.960 0.004 0.000 0.264 17 G HA3 0.418 4.380 3.960 0.004 0.000 0.264 17 G C -1.314 173.652 174.900 0.110 0.000 1.221 17 G CA -0.593 44.579 45.100 0.120 0.000 0.912 17 G HN -0.223 nan 8.290 nan 0.000 0.483 18 T N -0.483 114.139 114.554 0.114 0.000 2.912 18 T HA 0.574 4.926 4.350 0.004 0.000 0.299 18 T C -0.675 174.120 174.700 0.159 0.000 1.052 18 T CA -0.266 61.910 62.100 0.127 0.000 0.996 18 T CB 1.349 70.272 68.868 0.091 0.000 1.070 18 T HN 0.812 nan 8.240 nan 0.000 0.465 19 c N 2.551 121.289 118.600 0.230 0.000 2.397 19 c HA 0.760 5.333 4.570 0.004 0.000 0.343 19 c C -0.052 174.223 174.090 0.309 0.000 1.188 19 c CA -0.985 55.502 56.329 0.264 0.000 1.992 19 c CB -0.138 42.559 42.510 0.311 0.000 2.358 19 c HN 0.799 nan 8.230 nan 0.000 0.518 20 I N 2.791 123.526 120.570 0.275 0.000 2.439 20 I HA 0.541 4.713 4.170 0.004 0.000 0.285 20 I C -0.786 175.522 176.117 0.317 0.000 1.021 20 I CA -0.234 61.212 61.300 0.243 0.000 1.091 20 I CB 0.697 38.789 38.000 0.153 0.000 1.242 20 I HN 0.855 nan 8.210 nan 0.000 0.439 21 Y N 3.409 123.871 120.300 0.270 0.000 2.641 21 Y HA 0.373 4.926 4.550 0.004 0.000 0.333 21 Y C -0.188 175.888 175.900 0.294 0.000 1.174 21 Y CA -1.327 56.874 58.100 0.169 0.000 1.057 21 Y CB 0.905 39.362 38.460 -0.005 0.000 1.322 21 Y HN 0.439 nan 8.280 nan 0.000 0.457 22 Q N 1.413 121.416 119.800 0.339 0.000 2.461 22 Q HA -0.222 4.120 4.340 0.004 0.000 0.273 22 Q C 1.203 177.291 176.000 0.148 0.000 1.163 22 Q CA 1.966 57.916 55.803 0.246 0.000 0.929 22 Q CB -1.890 27.043 28.738 0.325 0.000 1.334 22 Q HN 2.020 nan 8.270 nan 0.000 0.499 23 G N -0.541 108.328 108.800 0.116 0.000 2.168 23 G HA2 -0.360 3.603 3.960 0.004 0.000 0.257 23 G HA3 -0.360 3.603 3.960 0.004 0.000 0.257 23 G C 0.177 175.074 174.900 -0.006 0.000 0.997 23 G CA 0.891 46.021 45.100 0.051 0.000 0.708 23 G HN 0.410 nan 8.290 nan 0.000 0.520 24 R N -1.341 119.148 120.500 -0.018 0.000 2.888 24 R HA 0.780 5.122 4.340 0.004 0.000 0.266 24 R C -0.265 175.883 176.300 -0.252 0.000 1.020 24 R CA -1.010 54.957 56.100 -0.222 0.000 0.963 24 R CB 1.391 31.416 30.300 -0.459 0.000 1.197 24 R HN 0.121 nan 8.270 nan 0.000 0.481 25 L N 1.597 122.587 121.223 -0.387 0.000 2.287 25 L HA 0.481 4.823 4.340 0.004 0.000 0.287 25 L C -1.170 175.457 176.870 -0.406 0.000 1.022 25 L CA -0.483 54.221 54.840 -0.227 0.000 0.814 25 L CB 0.839 42.823 42.059 -0.125 0.000 1.217 25 L HN 0.409 nan 8.230 nan 0.000 0.420 26 W N 1.716 122.950 121.300 -0.110 0.000 2.689 26 W HA 0.684 5.344 4.660 0.000 0.000 0.340 26 W C 0.040 176.558 176.519 -0.002 0.000 1.060 26 W CA -0.659 56.645 57.345 -0.069 0.000 1.218 26 W CB 1.584 30.997 29.460 -0.080 0.000 1.410 26 W HN 0.445 nan 8.180 nan 0.000 0.528 27 A N 1.961 124.910 122.820 0.216 0.000 2.450 27 A HA 0.613 4.935 4.320 0.004 0.000 0.255 27 A C 0.050 177.760 177.584 0.209 0.000 1.096 27 A CA -0.382 51.751 52.037 0.160 0.000 0.778 27 A CB -0.140 18.919 19.000 0.098 0.000 1.031 27 A HN 0.817 nan 8.150 nan 0.000 0.494 28 A N 2.417 125.343 122.820 0.178 0.000 2.310 28 A HA 0.493 4.815 4.320 0.004 0.000 0.300 28 A C -0.111 177.588 177.584 0.193 0.000 1.269 28 A CA -0.221 51.929 52.037 0.188 0.000 0.909 28 A CB -0.521 18.581 19.000 0.170 0.000 1.144 28 A HN 0.859 nan 8.150 nan 0.000 0.540 29 c N 2.620 121.349 118.600 0.215 0.000 2.345 29 c HA 0.701 5.274 4.570 0.004 0.000 0.323 29 c C 0.359 174.610 174.090 0.268 0.000 1.276 29 c CA -0.672 55.779 56.329 0.203 0.000 1.543 29 c CB -0.292 42.313 42.510 0.158 0.000 2.211 29 c HN 0.926 nan 8.230 nan 0.000 0.493 30 c N 0.000 118.780 118.600 0.299 0.000 2.653 30 c HA 0.000 4.572 4.570 0.004 0.000 0.325 30 c CA 0.000 56.502 56.329 0.288 0.000 1.963 30 c CB 0.000 42.671 42.510 0.268 0.000 2.134 30 c HN 0.000 nan 8.230 nan 0.000 0.568