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 2xf5_1_C DATA FIRST_RESID 2 DATA SEQUENCE SESLLYGYFL DSWLDGTASE EXXRVAVNAG DLTQEEADKI XSYPWGAWN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 E N 2.825 123.005 120.200 -0.034 0.000 2.349 3 E HA 0.584 4.934 4.350 -0.000 0.000 0.265 3 E C -0.662 175.954 176.600 0.028 0.000 1.064 3 E CA -0.386 55.986 56.400 -0.047 0.000 0.886 3 E CB 0.644 30.248 29.700 -0.160 0.000 1.036 3 E HN 0.219 nan 8.360 nan 0.000 0.413 4 S N 1.638 117.381 115.700 0.072 0.000 2.561 4 S HA -0.056 4.414 4.470 -0.000 0.000 0.294 4 S C 1.434 176.123 174.600 0.148 0.000 1.294 4 S CA -0.321 57.950 58.200 0.119 0.000 1.055 4 S CB 0.235 63.535 63.200 0.166 0.000 0.819 4 S HN 0.479 nan 8.310 nan 0.000 0.503 5 L N 2.214 123.501 121.223 0.107 0.000 2.079 5 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 5 L C 1.532 178.465 176.870 0.105 0.000 1.081 5 L CA 1.280 56.171 54.840 0.084 0.000 0.752 5 L CB -0.321 41.761 42.059 0.039 0.000 0.896 5 L HN 0.646 nan 8.230 nan 0.000 0.433 6 L N -2.003 119.310 121.223 0.150 0.000 2.629 6 L HA -0.064 4.276 4.340 -0.000 0.000 0.230 6 L C 1.917 178.970 176.870 0.306 0.000 1.151 6 L CA -0.266 54.671 54.840 0.162 0.000 0.924 6 L CB -0.466 41.673 42.059 0.133 0.000 1.137 6 L HN 0.155 nan 8.230 nan 0.000 0.457 7 Y N 1.611 122.026 120.300 0.192 0.000 2.097 7 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 7 Y C 2.312 178.300 175.900 0.147 0.000 1.152 7 Y CA 1.921 60.127 58.100 0.176 0.000 1.136 7 Y CB -0.391 38.129 38.460 0.100 0.000 0.975 7 Y HN 0.154 nan 8.280 nan 0.000 0.498 8 G N -1.377 107.492 108.800 0.114 0.000 2.422 8 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 8 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 8 G C 1.594 176.483 174.900 -0.019 0.000 1.146 8 G CA 0.992 46.108 45.100 0.028 0.000 0.769 8 G HN 0.595 nan 8.290 nan 0.000 0.547 9 Y N 0.730 120.949 120.300 -0.134 0.000 2.128 9 Y HA -0.097 4.453 4.550 -0.000 0.000 0.284 9 Y C 2.335 178.062 175.900 -0.287 0.000 1.154 9 Y CA 1.691 59.645 58.100 -0.243 0.000 1.149 9 Y CB -0.300 37.941 38.460 -0.366 0.000 0.976 9 Y HN 0.163 nan 8.280 nan 0.000 0.505 10 F N -0.937 118.990 119.950 -0.039 0.000 2.259 10 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 10 F C 2.130 177.800 175.800 -0.217 0.000 1.088 10 F CA 0.984 58.903 58.000 -0.136 0.000 1.358 10 F CB -0.976 37.999 39.000 -0.041 0.000 1.040 10 F HN 0.159 nan 8.300 nan 0.000 0.505 11 L N 0.646 121.737 121.223 -0.220 0.000 2.046 11 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 11 L C 1.944 178.677 176.870 -0.229 0.000 1.077 11 L CA 2.078 56.709 54.840 -0.347 0.000 0.747 11 L CB -1.050 40.657 42.059 -0.585 0.000 0.896 11 L HN 0.140 nan 8.230 nan 0.000 0.432 12 D N -1.202 119.087 120.400 -0.185 0.000 2.117 12 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 12 D C 2.215 178.423 176.300 -0.153 0.000 0.987 12 D CA 1.447 55.372 54.000 -0.126 0.000 0.829 12 D CB -0.041 40.714 40.800 -0.075 0.000 0.961 12 D HN 0.565 nan 8.370 nan 0.000 0.460 13 S N -0.870 114.724 115.700 -0.178 0.000 2.428 13 S HA -0.128 4.342 4.470 -0.000 0.000 0.230 13 S C 2.089 176.655 174.600 -0.056 0.000 1.014 13 S CA 0.203 58.319 58.200 -0.140 0.000 0.957 13 S CB -0.917 62.175 63.200 -0.179 0.000 0.784 13 S HN 0.555 nan 8.310 nan 0.000 0.499 14 W N 2.297 123.484 121.300 -0.188 0.000 2.407 14 W HA 0.058 4.718 4.660 0.000 0.000 0.305 14 W C 1.568 177.848 176.519 -0.399 0.000 1.196 14 W CA 0.611 57.860 57.345 -0.160 0.000 1.311 14 W CB -0.337 29.061 29.460 -0.103 0.000 1.135 14 W HN 0.318 nan 8.180 nan 0.000 0.514 15 L N 1.265 122.281 121.223 -0.345 0.000 2.141 15 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 15 L C 1.991 178.452 176.870 -0.682 0.000 1.094 15 L CA 1.936 56.341 54.840 -0.725 0.000 0.763 15 L CB -0.873 40.456 42.059 -1.217 0.000 0.908 15 L HN -0.034 nan 8.230 nan 0.000 0.437 16 D N -0.647 119.498 120.400 -0.424 0.000 2.339 16 D HA 0.037 4.676 4.640 -0.000 0.000 0.217 16 D C 1.375 177.411 176.300 -0.440 0.000 1.050 16 D CA 0.600 54.439 54.000 -0.268 0.000 0.856 16 D CB 0.060 40.825 40.800 -0.058 0.000 0.922 16 D HN 0.189 nan 8.370 nan 0.000 0.518 17 G N 0.172 108.507 108.800 -0.776 0.000 2.160 17 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.251 17 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.251 17 G C 0.994 175.697 174.900 -0.327 0.000 1.008 17 G CA 1.068 45.513 45.100 -1.092 0.000 0.724 17 G HN 0.599 nan 8.290 nan 0.000 0.514 18 T N -3.253 111.202 114.554 -0.166 0.000 3.039 18 T HA 0.619 4.969 4.350 -0.000 0.000 0.250 18 T C 1.378 176.142 174.700 0.107 0.000 1.052 18 T CA 1.421 63.517 62.100 -0.006 0.000 1.125 18 T CB 0.416 69.260 68.868 -0.041 0.000 0.908 18 T HN 1.599 nan 8.240 nan 0.000 0.473 19 A N 2.184 125.092 122.820 0.148 0.000 2.331 19 A HA 0.695 5.015 4.320 -0.000 0.000 0.283 19 A C 0.571 178.382 177.584 0.378 0.000 1.142 19 A CA -0.573 51.626 52.037 0.271 0.000 0.812 19 A CB 0.594 19.801 19.000 0.345 0.000 1.074 19 A HN 0.632 nan 8.150 nan 0.000 0.497 20 S N 0.795 116.659 115.700 0.272 0.000 2.767 20 S HA 0.394 4.864 4.470 -0.000 0.000 0.300 20 S C 0.839 175.626 174.600 0.311 0.000 1.123 20 S CA 0.069 58.362 58.200 0.155 0.000 0.992 20 S CB 1.156 64.371 63.200 0.024 0.000 1.138 20 S HN 0.798 nan 8.310 nan 0.000 0.550 21 E N 0.352 120.708 120.200 0.259 0.000 2.153 21 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 21 E C 0.834 177.485 176.600 0.086 0.000 0.988 21 E CA 0.799 57.326 56.400 0.212 0.000 0.811 21 E CB -0.062 29.719 29.700 0.135 0.000 0.746 21 E HN 0.743 nan 8.360 nan 0.000 0.466 26 V N 1.795 121.676 119.914 -0.055 0.000 2.295 26 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 26 V C 2.465 178.514 176.094 -0.076 0.000 1.049 26 V CA 2.496 64.772 62.300 -0.039 0.000 1.024 26 V CB -0.546 31.275 31.823 -0.002 0.000 0.648 26 V HN 0.492 nan 8.190 nan 0.000 0.447 27 A N -0.211 122.498 122.820 -0.185 0.000 1.902 27 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 27 A C 2.388 179.865 177.584 -0.177 0.000 1.181 27 A CA 2.163 54.018 52.037 -0.304 0.000 0.623 27 A CB -0.685 17.796 19.000 -0.865 0.000 0.818 27 A HN 0.346 nan 8.150 nan 0.000 0.443 28 V N 0.964 120.788 119.914 -0.150 0.000 2.307 28 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 28 V C 2.458 178.523 176.094 -0.049 0.000 1.045 28 V CA 2.084 64.333 62.300 -0.086 0.000 1.024 28 V CB -0.983 30.794 31.823 -0.077 0.000 0.651 28 V HN 0.740 nan 8.190 nan 0.000 0.449 29 N N 0.486 119.159 118.700 -0.045 0.000 2.166 29 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 29 N C 1.770 177.273 175.510 -0.012 0.000 1.019 29 N CA 1.589 54.625 53.050 -0.024 0.000 0.856 29 N CB 0.005 38.480 38.487 -0.019 0.000 0.993 29 N HN 0.478 nan 8.380 nan 0.000 0.426 30 A N -0.025 122.788 122.820 -0.012 0.000 2.066 30 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 30 A C 1.530 179.121 177.584 0.013 0.000 1.157 30 A CA 1.350 53.392 52.037 0.008 0.000 0.670 30 A CB -0.493 18.522 19.000 0.025 0.000 0.804 30 A HN 0.492 nan 8.150 nan 0.000 0.453 31 G N -0.919 107.883 108.800 0.003 0.000 2.132 31 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.234 31 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.234 31 G C 0.298 175.217 174.900 0.033 0.000 0.989 31 G CA 0.548 45.656 45.100 0.012 0.000 0.676 31 G HN 0.413 nan 8.290 nan 0.000 0.522 32 D N -0.209 120.217 120.400 0.043 0.000 2.323 32 D HA 0.228 4.868 4.640 -0.000 0.000 0.209 32 D C 1.280 177.654 176.300 0.122 0.000 0.973 32 D CA 0.755 54.823 54.000 0.113 0.000 0.874 32 D CB 0.519 41.447 40.800 0.214 0.000 0.930 32 D HN 0.502 nan 8.370 nan 0.000 0.521 33 L N -0.233 121.006 121.223 0.027 0.000 2.424 33 L HA 0.278 4.618 4.340 -0.000 0.000 0.258 33 L C 0.192 177.069 176.870 0.010 0.000 0.995 33 L CA -0.809 54.051 54.840 0.034 0.000 0.821 33 L CB 2.404 44.427 42.059 -0.060 0.000 1.383 33 L HN -0.187 nan 8.230 nan 0.000 0.410 34 T N -2.515 112.057 114.554 0.030 0.000 2.874 34 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 34 T C 0.551 175.247 174.700 -0.007 0.000 0.994 34 T CA -0.402 61.703 62.100 0.009 0.000 1.015 34 T CB 1.724 70.599 68.868 0.012 0.000 1.028 34 T HN 0.582 nan 8.240 nan 0.000 0.523 35 Q N 0.386 120.176 119.800 -0.017 0.000 2.124 35 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 35 Q C 1.950 177.936 176.000 -0.022 0.000 0.977 35 Q CA 1.922 57.708 55.803 -0.028 0.000 0.850 35 Q CB -0.550 28.172 28.738 -0.026 0.000 0.901 35 Q HN 0.862 nan 8.270 nan 0.000 0.429 36 E N 0.224 120.418 120.200 -0.010 0.000 2.077 36 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 36 E C 1.890 178.502 176.600 0.019 0.000 0.989 36 E CA 1.570 57.967 56.400 -0.005 0.000 0.800 36 E CB -0.075 29.619 29.700 -0.009 0.000 0.746 36 E HN 0.508 nan 8.360 nan 0.000 0.452 37 E N 0.088 120.318 120.200 0.050 0.000 2.072 37 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 37 E C 2.061 178.737 176.600 0.128 0.000 0.985 37 E CA 0.907 57.408 56.400 0.167 0.000 0.801 37 E CB -0.150 29.701 29.700 0.252 0.000 0.750 37 E HN 0.279 nan 8.360 nan 0.000 0.452 38 A N 1.668 124.488 122.820 -0.000 0.000 1.902 38 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 38 A C 1.668 179.160 177.584 -0.153 0.000 1.181 38 A CA 1.830 53.798 52.037 -0.115 0.000 0.623 38 A CB -0.396 18.526 19.000 -0.131 0.000 0.818 38 A HN 0.105 nan 8.150 nan 0.000 0.443 39 D N -0.516 119.832 120.400 -0.087 0.000 2.117 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 39 D C 1.881 178.143 176.300 -0.063 0.000 0.987 39 D CA 1.475 55.423 54.000 -0.085 0.000 0.829 39 D CB -0.265 40.506 40.800 -0.048 0.000 0.961 39 D HN 0.530 nan 8.370 nan 0.000 0.460 40 K N 0.147 120.553 120.400 0.010 0.000 2.032 40 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 40 K C 1.167 177.846 176.600 0.131 0.000 1.048 40 K CA 0.574 56.916 56.287 0.093 0.000 0.927 40 K CB -0.074 32.536 32.500 0.183 0.000 0.712 40 K HN 0.056 nan 8.250 nan 0.000 0.441 44 Y N 3.755 124.085 120.300 0.049 0.000 2.300 44 Y HA 0.576 5.126 4.550 -0.000 0.000 0.328 44 Y C -2.276 173.820 175.900 0.327 0.000 1.270 44 Y CA -1.693 56.490 58.100 0.138 0.000 1.352 44 Y CB 0.439 38.962 38.460 0.105 0.000 1.286 44 Y HN 0.106 nan 8.280 nan 0.000 0.536 45 P HA -0.095 nan 4.420 nan 0.000 0.271 45 P C -0.831 176.571 177.300 0.171 0.000 1.233 45 P CA -0.255 63.002 63.100 0.262 0.000 0.764 45 P CB 0.205 31.980 31.700 0.125 0.000 0.825 46 W N 4.326 125.572 121.300 -0.091 0.000 2.264 46 W HA 0.334 4.994 4.660 -0.000 0.000 0.331 46 W C 1.117 177.372 176.519 -0.440 0.000 1.364 46 W CA 1.966 58.886 57.345 -0.709 0.000 1.253 46 W CB 0.017 28.936 29.460 -0.903 0.000 1.215 46 W HN 0.843 nan 8.180 nan 0.000 0.561 47 G N 3.787 111.777 108.800 -1.351 0.000 2.179 47 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.257 47 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.257 47 G C 0.924 175.538 174.900 -0.477 0.000 1.010 47 G CA 0.390 44.840 45.100 -1.084 0.000 0.736 47 G HN 1.329 nan 8.290 nan 0.000 0.513 48 A N -0.395 122.196 122.820 -0.381 0.000 1.908 48 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 48 A C 2.098 179.732 177.584 0.083 0.000 1.181 48 A CA 1.897 53.837 52.037 -0.161 0.000 0.627 48 A CB -0.679 18.192 19.000 -0.215 0.000 0.818 48 A HN 0.814 nan 8.150 nan 0.000 0.445 49 W N 0.686 121.901 121.300 -0.141 0.000 2.364 49 W HA -0.120 4.539 4.660 -0.000 0.000 0.281 49 W C 0.697 177.146 176.519 -0.117 0.000 1.219 49 W CA -0.136 57.141 57.345 -0.115 0.000 1.220 49 W CB -0.198 29.187 29.460 -0.126 0.000 1.127 49 W HN 0.304 nan 8.180 nan 0.000 0.556 50 N N 0.000 118.748 118.700 0.080 0.000 1.763 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 50 N CA 0.000 53.052 53.050 0.003 0.000 0.885 50 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667