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 3mud_1_C DATA FIRST_RESID -2 DATA SEQUENCE GASMDAIKKK MQMLKLDKEN ALDRAEQAEA DKXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXDFY FGKLRN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 -2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 -1 A N 0.980 123.800 122.820 -0.000 0.000 1.969 -1 A HA 0.202 4.522 4.320 -0.000 0.000 0.218 -1 A C 2.507 180.090 177.584 -0.000 0.000 1.169 -1 A CA 2.683 54.720 52.037 -0.000 0.000 0.635 -1 A CB -0.681 18.319 19.000 -0.000 0.000 0.810 -1 A HN 0.630 nan 8.150 nan 0.000 0.445 0 S N -0.193 115.507 115.700 -0.000 0.000 2.368 0 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 0 S C 2.015 176.615 174.600 -0.000 0.000 1.030 0 S CA 1.842 60.041 58.200 -0.000 0.000 0.999 0 S CB -0.425 62.774 63.200 -0.000 0.000 0.844 0 S HN 0.599 nan 8.310 nan 0.000 0.459 1 M N 1.270 120.870 119.600 -0.000 0.000 2.108 1 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 1 M C 1.691 177.991 176.300 -0.001 0.000 1.066 1 M CA 1.352 56.652 55.300 -0.000 0.000 1.107 1 M CB -0.641 31.959 32.600 -0.000 0.000 1.356 1 M HN 0.153 nan 8.290 nan 0.000 0.406 2 D N 0.611 121.011 120.400 -0.000 0.000 2.117 2 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 2 D C 2.010 178.310 176.300 -0.001 0.000 0.987 2 D CA 1.714 55.714 54.000 -0.001 0.000 0.829 2 D CB -0.290 40.509 40.800 -0.001 0.000 0.961 2 D HN 0.354 nan 8.370 nan 0.000 0.460 3 A N 0.531 123.350 122.820 -0.000 0.000 1.933 3 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 3 A C 2.372 179.956 177.584 -0.000 0.000 1.175 3 A CA 0.815 52.852 52.037 -0.000 0.000 0.628 3 A CB -0.635 18.365 19.000 -0.000 0.000 0.814 3 A HN 0.185 nan 8.150 nan 0.000 0.444 4 I N -0.646 119.923 120.570 -0.000 0.000 2.202 4 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 4 I C 2.493 178.610 176.117 -0.001 0.000 1.091 4 I CA 1.485 62.785 61.300 -0.000 0.000 1.368 4 I CB -0.257 37.743 38.000 -0.000 0.000 1.058 4 I HN 0.270 nan 8.210 nan 0.000 0.410 5 K N 0.711 121.111 120.400 -0.001 0.000 2.044 5 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 5 K C 2.202 178.801 176.600 -0.001 0.000 1.049 5 K CA 1.618 57.905 56.287 -0.001 0.000 0.927 5 K CB -0.193 32.306 32.500 -0.001 0.000 0.713 5 K HN 0.179 nan 8.250 nan 0.000 0.443 6 K N 1.215 121.615 120.400 -0.001 0.000 2.032 6 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 6 K C 2.152 178.751 176.600 -0.001 0.000 1.048 6 K CA 1.653 57.939 56.287 -0.001 0.000 0.927 6 K CB -0.004 32.495 32.500 -0.001 0.000 0.712 6 K HN -0.155 nan 8.250 nan 0.000 0.441 7 K N 0.608 121.007 120.400 -0.001 0.000 2.097 7 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 7 K C 1.939 178.539 176.600 -0.001 0.000 1.049 7 K CA 1.497 57.784 56.287 -0.001 0.000 0.933 7 K CB -0.014 32.486 32.500 -0.000 0.000 0.717 7 K HN 0.172 nan 8.250 nan 0.000 0.442 8 M N -0.269 119.330 119.600 -0.001 0.000 2.175 8 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 8 M C 2.361 178.660 176.300 -0.001 0.000 1.063 8 M CA 1.550 56.849 55.300 -0.001 0.000 1.119 8 M CB -0.237 32.362 32.600 -0.001 0.000 1.377 8 M HN 0.263 nan 8.290 nan 0.000 0.415 9 Q N 0.714 120.514 119.800 -0.001 0.000 2.061 9 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 9 Q C 2.008 178.008 176.000 -0.001 0.000 0.984 9 Q CA 1.758 57.561 55.803 -0.001 0.000 0.846 9 Q CB -0.033 28.704 28.738 -0.001 0.000 0.902 9 Q HN 0.488 nan 8.270 nan 0.000 0.421 10 M N -0.130 119.470 119.600 -0.001 0.000 2.213 10 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 10 M C 2.004 178.303 176.300 -0.001 0.000 1.062 10 M CA 1.190 56.489 55.300 -0.001 0.000 1.105 10 M CB -0.093 32.506 32.600 -0.001 0.000 1.385 10 M HN 0.295 nan 8.290 nan 0.000 0.417 11 L N -0.423 120.800 121.223 -0.001 0.000 2.156 11 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 11 L C 2.494 179.363 176.870 -0.001 0.000 1.095 11 L CA 0.970 55.809 54.840 -0.001 0.000 0.770 11 L CB -0.528 41.531 42.059 -0.001 0.000 0.914 11 L HN 0.283 nan 8.230 nan 0.000 0.439 12 K N 0.585 120.984 120.400 -0.001 0.000 2.025 12 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 12 K C 2.160 178.759 176.600 -0.002 0.000 1.049 12 K CA 1.253 57.539 56.287 -0.001 0.000 0.933 12 K CB -0.077 32.422 32.500 -0.002 0.000 0.714 12 K HN 0.056 nan 8.250 nan 0.000 0.438 13 L N 1.791 123.013 121.223 -0.002 0.000 2.042 13 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 13 L C 1.510 178.379 176.870 -0.002 0.000 1.076 13 L CA 1.969 56.808 54.840 -0.002 0.000 0.749 13 L CB -0.483 41.575 42.059 -0.002 0.000 0.893 13 L HN 0.241 nan 8.230 nan 0.000 0.432 14 D N -0.368 120.032 120.400 -0.001 0.000 2.123 14 D HA -0.248 4.392 4.640 -0.000 0.000 0.196 14 D C 2.101 178.400 176.300 -0.001 0.000 0.992 14 D CA 1.439 55.439 54.000 -0.001 0.000 0.833 14 D CB -0.147 40.652 40.800 -0.000 0.000 0.954 14 D HN 0.413 nan 8.370 nan 0.000 0.455 15 K N 0.889 121.289 120.400 -0.001 0.000 2.026 15 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 15 K C 1.798 178.397 176.600 -0.002 0.000 1.048 15 K CA 1.095 57.381 56.287 -0.001 0.000 0.929 15 K CB 0.139 32.638 32.500 -0.002 0.000 0.713 15 K HN 0.063 nan 8.250 nan 0.000 0.439 16 E N 0.797 120.996 120.200 -0.002 0.000 2.058 16 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 16 E C 1.810 178.408 176.600 -0.003 0.000 0.997 16 E CA 1.097 57.496 56.400 -0.003 0.000 0.801 16 E CB -0.381 29.317 29.700 -0.003 0.000 0.746 16 E HN 0.414 nan 8.360 nan 0.000 0.450 17 N N 0.887 119.585 118.700 -0.002 0.000 2.244 17 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 17 N C 1.717 177.226 175.510 -0.002 0.000 1.016 17 N CA 1.163 54.212 53.050 -0.002 0.000 0.866 17 N CB -0.230 38.257 38.487 -0.002 0.000 0.980 17 N HN 0.171 nan 8.380 nan 0.000 0.430 18 A N 0.979 123.798 122.820 -0.001 0.000 1.897 18 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 18 A C 2.328 179.911 177.584 -0.001 0.000 1.181 18 A CA 0.675 52.712 52.037 -0.000 0.000 0.620 18 A CB -0.576 18.424 19.000 -0.000 0.000 0.821 18 A HN 0.172 nan 8.150 nan 0.000 0.443 19 L N -0.428 120.794 121.223 -0.002 0.000 2.093 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 19 L C 2.082 178.950 176.870 -0.004 0.000 1.085 19 L CA 1.289 56.127 54.840 -0.003 0.000 0.755 19 L CB -0.667 41.389 42.059 -0.004 0.000 0.904 19 L HN 0.275 nan 8.230 nan 0.000 0.435 20 D N 0.138 120.535 120.400 -0.005 0.000 2.092 20 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 20 D C 2.308 178.605 176.300 -0.006 0.000 0.994 20 D CA 1.148 55.144 54.000 -0.006 0.000 0.828 20 D CB -0.169 40.627 40.800 -0.006 0.000 0.963 20 D HN 0.165 nan 8.370 nan 0.000 0.450 21 R N 0.504 121.002 120.500 -0.003 0.000 2.112 21 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 21 R C 2.303 178.604 176.300 0.001 0.000 1.137 21 R CA 1.615 57.715 56.100 -0.000 0.000 0.944 21 R CB -0.391 29.910 30.300 0.002 0.000 0.857 21 R HN 0.145 nan 8.270 nan 0.000 0.435 22 A N 0.989 123.809 122.820 0.000 0.000 1.883 22 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 22 A C 1.952 179.534 177.584 -0.003 0.000 1.186 22 A CA 1.691 53.728 52.037 0.000 0.000 0.624 22 A CB -0.484 18.515 19.000 -0.002 0.000 0.822 22 A HN 0.386 nan 8.150 nan 0.000 0.444 23 E N -1.013 119.183 120.200 -0.007 0.000 2.110 23 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 23 E C 2.367 178.959 176.600 -0.014 0.000 0.988 23 E CA 1.105 57.499 56.400 -0.010 0.000 0.804 23 E CB -0.087 29.606 29.700 -0.012 0.000 0.745 23 E HN 0.510 nan 8.360 nan 0.000 0.458 24 Q N -0.050 119.742 119.800 -0.014 0.000 2.046 24 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 24 Q C 2.182 178.173 176.000 -0.016 0.000 0.975 24 Q CA 1.416 57.206 55.803 -0.022 0.000 0.836 24 Q CB -0.299 28.427 28.738 -0.019 0.000 0.896 24 Q HN 0.254 nan 8.270 nan 0.000 0.428 25 A N 0.826 123.647 122.820 0.002 0.000 1.933 25 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 25 A C 1.965 179.562 177.584 0.022 0.000 1.175 25 A CA 1.644 53.695 52.037 0.023 0.000 0.628 25 A CB -0.446 18.574 19.000 0.032 0.000 0.814 25 A HN 0.417 nan 8.150 nan 0.000 0.444 26 E N -0.337 119.867 120.200 0.007 0.000 2.110 26 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 26 E C 2.289 178.887 176.600 -0.004 0.000 0.988 26 E CA 0.929 57.330 56.400 0.001 0.000 0.804 26 E CB -0.265 29.430 29.700 -0.008 0.000 0.745 26 E HN 0.626 nan 8.360 nan 0.000 0.458 27 A N 1.494 124.304 122.820 -0.017 0.000 1.933 27 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 27 A C 1.636 179.192 177.584 -0.046 0.000 1.175 27 A CA 1.677 53.699 52.037 -0.025 0.000 0.628 27 A CB -0.282 18.692 19.000 -0.043 0.000 0.814 27 A HN 0.098 nan 8.150 nan 0.000 0.444 28 D N -0.120 120.225 120.400 -0.092 0.000 2.144 28 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 28 D C 1.253 177.422 176.300 -0.217 0.000 0.978 28 D CA 0.917 54.775 54.000 -0.237 0.000 0.833 28 D CB -0.239 40.468 40.800 -0.156 0.000 0.961 28 D HN 0.567 nan 8.370 nan 0.000 0.470 216 F N 1.080 120.986 119.950 -0.073 0.000 2.113 216 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 216 F C 1.930 177.702 175.800 -0.047 0.000 1.103 216 F CA 1.545 59.468 58.000 -0.128 0.000 1.248 216 F CB 0.026 38.847 39.000 -0.299 0.000 0.999 216 F HN -0.087 nan 8.300 nan 0.000 0.475 217 Y N -1.035 119.367 120.300 0.170 0.000 2.293 217 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 217 Y C 2.200 178.122 175.900 0.036 0.000 1.137 217 Y CA 0.992 59.130 58.100 0.062 0.000 1.202 217 Y CB -1.442 37.098 38.460 0.133 0.000 0.990 217 Y HN 0.219 nan 8.280 nan 0.000 0.537 218 F N 0.289 120.294 119.950 0.091 0.000 2.146 218 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 218 F C 2.389 178.173 175.800 -0.025 0.000 1.096 218 F CA 1.545 59.566 58.000 0.035 0.000 1.275 218 F CB -0.470 38.551 39.000 0.035 0.000 1.008 218 F HN 0.004 nan 8.300 nan 0.000 0.480 219 G N -0.234 108.562 108.800 -0.006 0.000 2.408 219 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 219 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 219 G C 1.648 176.414 174.900 -0.224 0.000 1.150 219 G CA 0.758 45.779 45.100 -0.133 0.000 0.776 219 G HN 0.342 nan 8.290 nan 0.000 0.542 220 K N -0.240 119.999 120.400 -0.268 0.000 2.103 220 K HA 0.178 4.498 4.320 -0.000 0.000 0.204 220 K C 2.341 178.845 176.600 -0.159 0.000 1.052 220 K CA 0.538 56.676 56.287 -0.249 0.000 0.945 220 K CB -0.181 32.129 32.500 -0.316 0.000 0.722 220 K HN 0.317 nan 8.250 nan 0.000 0.443 221 L N 0.454 121.589 121.223 -0.146 0.000 2.109 221 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 221 L C 2.363 179.107 176.870 -0.210 0.000 1.086 221 L CA 1.056 55.810 54.840 -0.143 0.000 0.760 221 L CB -0.075 41.921 42.059 -0.105 0.000 0.910 221 L HN 0.043 nan 8.230 nan 0.000 0.437 222 R N 1.031 121.339 120.500 -0.321 0.000 2.075 222 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 222 R C 1.116 177.302 176.300 -0.191 0.000 1.114 222 R CA 1.143 57.050 56.100 -0.322 0.000 0.972 222 R CB -0.880 29.134 30.300 -0.477 0.000 0.869 222 R HN 0.558 nan 8.270 nan 0.000 0.437 223 N N 0.000 118.601 118.700 -0.166 0.000 1.763 223 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 223 N CA 0.000 52.982 53.050 -0.114 0.000 0.885 223 N CB 0.000 nan 38.487 nan 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667