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 1e0f_1_J DATA FIRST_RESID 1 DATA SEQUENCE IRFGMGKVPc PDGEVGYTcD cGEKIcLYGQ ScNDGQcSGD PKPSSEFEEF DATA SEQUENCE EIDEE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.913 176.117 -0.340 0.000 1.063 1 I CA 0.000 61.134 61.300 -0.277 0.000 1.566 1 I CB 0.000 37.763 38.000 -0.395 0.000 1.214 2 R N 3.974 124.233 120.500 -0.401 0.000 2.532 2 R HA 0.652 4.993 4.340 0.001 0.000 0.297 2 R C -1.007 175.078 176.300 -0.358 0.000 0.984 2 R CA -0.545 55.398 56.100 -0.262 0.000 0.884 2 R CB 1.932 32.176 30.300 -0.093 0.000 1.182 2 R HN 0.327 nan 8.270 nan 0.000 0.442 3 F N -0.342 119.617 119.950 0.014 0.000 2.294 3 F HA 0.452 4.979 4.527 0.000 0.000 0.319 3 F C 1.886 177.697 175.800 0.019 0.000 1.107 3 F CA 0.295 58.308 58.000 0.022 0.000 1.094 3 F CB 0.363 39.380 39.000 0.030 0.000 1.508 3 F HN 0.712 nan 8.300 nan 0.000 0.506 4 G N -0.252 108.689 108.800 0.235 0.000 2.284 4 G HA2 -0.326 3.634 3.960 0.001 0.000 0.261 4 G HA3 -0.326 3.634 3.960 0.001 0.000 0.261 4 G C 0.552 175.499 174.900 0.079 0.000 0.997 4 G CA 0.598 45.775 45.100 0.128 0.000 0.621 4 G HN 0.467 nan 8.290 nan 0.000 0.534 5 M N 0.681 120.319 119.600 0.062 0.000 2.576 5 M HA 0.412 4.893 4.480 0.001 0.000 0.322 5 M C 1.673 177.989 176.300 0.026 0.000 1.184 5 M CA 0.546 55.865 55.300 0.031 0.000 0.967 5 M CB 0.723 33.328 32.600 0.008 0.000 1.372 5 M HN 1.021 nan 8.290 nan 0.000 0.509 6 G N 1.313 110.141 108.800 0.046 0.000 2.212 6 G HA2 -0.290 3.670 3.960 0.001 0.000 0.267 6 G HA3 -0.290 3.670 3.960 0.001 0.000 0.267 6 G C 1.073 175.988 174.900 0.026 0.000 1.002 6 G CA 0.557 45.683 45.100 0.043 0.000 0.729 6 G HN 0.397 nan 8.290 nan 0.000 0.517 7 K N -0.740 119.661 120.400 0.001 0.000 2.228 7 K HA 0.155 4.475 4.320 0.001 0.000 0.202 7 K C 1.299 177.885 176.600 -0.023 0.000 1.051 7 K CA 0.901 57.171 56.287 -0.027 0.000 0.960 7 K CB 0.336 32.794 32.500 -0.070 0.000 0.743 7 K HN 0.422 nan 8.250 nan 0.000 0.458 8 V N 4.613 124.528 119.914 0.003 0.000 2.326 8 V HA 0.155 4.275 4.120 0.001 0.000 0.254 8 V C -2.429 173.766 176.094 0.168 0.000 1.022 8 V CA -1.509 60.825 62.300 0.057 0.000 1.074 8 V CB 0.840 32.673 31.823 0.017 0.000 1.305 8 V HN 0.038 nan 8.190 nan 0.000 0.506 9 P HA 0.355 nan 4.420 nan 0.000 0.281 9 P C -0.399 177.008 177.300 0.180 0.000 1.249 9 P CA -0.107 63.076 63.100 0.137 0.000 0.810 9 P CB 1.762 33.513 31.700 0.086 0.000 1.008 10 c N 1.659 120.332 118.600 0.123 0.000 2.529 10 c HA 0.799 5.370 4.570 0.001 0.000 0.329 10 c C -1.761 172.334 174.090 0.009 0.000 1.194 10 c CA -2.271 54.087 56.329 0.049 0.000 1.779 10 c CB 1.137 43.566 42.510 -0.136 0.000 2.322 10 c HN 0.482 nan 8.230 nan 0.000 0.500 11 P HA 0.236 nan 4.420 nan 0.000 0.282 11 P C -0.787 176.499 177.300 -0.025 0.000 1.286 11 P CA 0.127 63.223 63.100 -0.006 0.000 0.777 11 P CB 0.488 32.188 31.700 -0.000 0.000 1.184 12 D N -1.115 119.276 120.400 -0.015 0.000 2.345 12 D HA 0.427 5.068 4.640 0.001 0.000 0.247 12 D C 0.990 177.274 176.300 -0.027 0.000 1.108 12 D CA 0.929 54.918 54.000 -0.018 0.000 0.894 12 D CB 0.903 41.697 40.800 -0.009 0.000 1.203 12 D HN 0.731 nan 8.370 nan 0.000 0.430 13 G N 1.713 110.494 108.800 -0.032 0.000 2.384 13 G HA2 -0.185 3.776 3.960 0.001 0.000 0.204 13 G HA3 -0.185 3.776 3.960 0.001 0.000 0.204 13 G C -0.511 174.359 174.900 -0.051 0.000 1.237 13 G CA -0.837 44.242 45.100 -0.036 0.000 1.060 13 G HN 0.500 nan 8.290 nan 0.000 0.514 14 E N 0.169 120.338 120.200 -0.052 0.000 2.059 14 E HA 0.287 4.637 4.350 0.001 0.000 0.262 14 E C 0.727 177.279 176.600 -0.080 0.000 1.230 14 E CA -0.055 56.306 56.400 -0.066 0.000 0.951 14 E CB 0.484 30.148 29.700 -0.059 0.000 1.038 14 E HN 0.829 nan 8.360 nan 0.000 0.425 15 V N 5.145 125.001 119.914 -0.098 0.000 2.416 15 V HA 0.053 4.174 4.120 0.001 0.000 0.267 15 V C 1.247 177.282 176.094 -0.098 0.000 1.007 15 V CA 0.801 63.002 62.300 -0.164 0.000 1.102 15 V CB 0.423 32.159 31.823 -0.145 0.000 1.035 15 V HN 0.773 nan 8.190 nan 0.000 0.473 16 G N 6.622 115.341 108.800 -0.135 0.000 2.708 16 G HA2 0.039 3.999 3.960 0.001 0.000 0.210 16 G HA3 0.039 3.999 3.960 0.001 0.000 0.210 16 G C 0.064 175.111 174.900 0.246 0.000 1.141 16 G CA 0.934 46.116 45.100 0.137 0.000 0.788 16 G HN 1.132 nan 8.290 nan 0.000 0.531 17 Y N -3.866 116.559 120.300 0.208 0.000 2.521 17 Y HA 0.504 5.054 4.550 0.000 0.000 0.326 17 Y C -0.286 175.695 175.900 0.134 0.000 1.176 17 Y CA -2.068 56.097 58.100 0.108 0.000 1.079 17 Y CB -0.124 38.363 38.460 0.046 0.000 1.341 17 Y HN -0.128 nan 8.280 nan 0.000 0.456 18 T N 3.103 117.853 114.554 0.327 0.000 2.866 18 T HA 0.348 4.698 4.350 0.001 0.000 0.293 18 T C 0.172 175.098 174.700 0.377 0.000 1.005 18 T CA 0.754 62.985 62.100 0.218 0.000 1.162 18 T CB -0.742 68.162 68.868 0.061 0.000 0.968 18 T HN 1.019 nan 8.240 nan 0.000 0.530 19 c N 2.560 121.311 118.600 0.252 0.000 3.213 19 c HA 0.752 5.322 4.570 0.001 0.000 0.319 19 c C -0.887 173.344 174.090 0.235 0.000 1.386 19 c CA -1.145 55.384 56.329 0.333 0.000 1.494 19 c CB 1.706 44.363 42.510 0.245 0.000 1.905 19 c HN 0.749 nan 8.230 nan 0.000 0.456 20 D N 0.871 121.423 120.400 0.254 0.000 2.412 20 D HA 0.476 5.117 4.640 0.001 0.000 0.224 20 D C 0.576 176.945 176.300 0.115 0.000 1.093 20 D CA -0.165 53.943 54.000 0.181 0.000 0.850 20 D CB 0.879 41.795 40.800 0.194 0.000 1.046 20 D HN 0.697 nan 8.370 nan 0.000 0.507 21 c N 2.494 121.139 118.600 0.076 0.000 7.860 21 c HA 0.349 4.920 4.570 0.001 0.000 0.238 21 c C 2.357 176.473 174.090 0.044 0.000 1.589 21 c CA 0.660 57.019 56.329 0.050 0.000 1.871 21 c CB -0.717 41.810 42.510 0.028 0.000 1.808 21 c HN 0.782 nan 8.230 nan 0.000 0.302 22 G N -0.821 107.998 108.800 0.032 0.000 2.572 22 G HA2 0.007 3.967 3.960 0.001 0.000 0.214 22 G HA3 0.007 3.967 3.960 0.001 0.000 0.214 22 G C 1.348 176.267 174.900 0.033 0.000 1.246 22 G CA 0.877 45.994 45.100 0.028 0.000 0.835 22 G HN 0.607 nan 8.290 nan 0.000 0.551 23 E N -0.847 119.371 120.200 0.031 0.000 2.489 23 E HA 0.161 4.511 4.350 0.001 0.000 0.208 23 E C 0.560 177.181 176.600 0.036 0.000 0.814 23 E CA -0.006 56.414 56.400 0.033 0.000 1.348 23 E CB 0.555 30.270 29.700 0.024 0.000 1.334 23 E HN 0.109 nan 8.360 nan 0.000 0.672 24 K N 1.207 121.623 120.400 0.027 0.000 2.120 24 K HA 0.396 4.717 4.320 0.001 0.000 0.245 24 K C 0.527 177.144 176.600 0.028 0.000 1.024 24 K CA -0.316 55.984 56.287 0.020 0.000 0.906 24 K CB 0.932 33.438 32.500 0.009 0.000 1.051 24 K HN -0.022 nan 8.250 nan 0.000 0.491 25 I N 1.153 121.727 120.570 0.007 0.000 2.354 25 I HA 0.141 4.311 4.170 0.001 0.000 0.292 25 I C -0.111 175.994 176.117 -0.019 0.000 0.989 25 I CA -0.708 60.588 61.300 -0.006 0.000 1.188 25 I CB 1.422 39.371 38.000 -0.085 0.000 1.342 25 I HN 0.343 nan 8.210 nan 0.000 0.457 26 c N 6.685 125.285 118.600 0.001 0.000 2.370 26 c HA 0.560 5.130 4.570 0.001 0.000 0.354 26 c C 0.368 174.457 174.090 -0.002 0.000 1.218 26 c CA -0.512 55.814 56.329 -0.004 0.000 2.154 26 c CB 0.689 43.198 42.510 -0.001 0.000 2.391 26 c HN 0.543 nan 8.230 nan 0.000 0.540 27 L N 1.918 123.143 121.223 0.003 0.000 2.358 27 L HA 0.377 4.717 4.340 0.001 0.000 0.268 27 L C -0.247 176.679 176.870 0.094 0.000 1.032 27 L CA -0.832 54.029 54.840 0.036 0.000 0.805 27 L CB 0.273 42.343 42.059 0.018 0.000 1.253 27 L HN 0.564 nan 8.230 nan 0.000 0.452 28 Y N 1.432 121.731 120.300 -0.001 0.000 2.802 28 Y HA 0.216 4.766 4.550 0.000 0.000 0.333 28 Y C 1.084 176.985 175.900 0.001 0.000 1.244 28 Y CA 0.947 59.053 58.100 0.010 0.000 1.558 28 Y CB 0.117 38.600 38.460 0.038 0.000 1.233 28 Y HN 0.743 nan 8.280 nan 0.000 0.547 29 G N 3.673 112.263 108.800 -0.351 0.000 2.217 29 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 29 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 29 G C 0.469 175.262 174.900 -0.178 0.000 0.990 29 G CA 0.389 45.246 45.100 -0.405 0.000 0.627 29 G HN 0.754 nan 8.290 nan 0.000 0.522 30 Q N 0.521 120.260 119.800 -0.101 0.000 2.225 30 Q HA 0.670 5.011 4.340 0.001 0.000 0.177 30 Q C 0.573 176.537 176.000 -0.061 0.000 1.073 30 Q CA 0.428 56.193 55.803 -0.064 0.000 1.134 30 Q CB 0.664 29.380 28.738 -0.036 0.000 1.210 30 Q HN 0.864 nan 8.270 nan 0.000 0.599 31 S N -1.233 114.440 115.700 -0.045 0.000 2.565 31 S HA 0.668 5.138 4.470 0.001 0.000 0.269 31 S C -1.226 173.356 174.600 -0.030 0.000 1.153 31 S CA -0.829 57.345 58.200 -0.042 0.000 0.835 31 S CB 0.851 64.026 63.200 -0.041 0.000 1.122 31 S HN 0.952 nan 8.310 nan 0.000 0.462 32 c N 0.214 118.798 118.600 -0.027 0.000 3.239 32 c HA 0.870 5.441 4.570 0.001 0.000 0.329 32 c C -2.041 172.041 174.090 -0.013 0.000 1.252 32 c CA -0.695 55.624 56.329 -0.017 0.000 1.323 32 c CB 0.566 43.070 42.510 -0.010 0.000 1.663 32 c HN 1.017 nan 8.230 nan 0.000 0.487 33 N N 2.533 121.228 118.700 -0.008 0.000 2.675 33 N HA 0.316 5.057 4.740 0.001 0.000 0.254 33 N C 0.354 175.864 175.510 -0.000 0.000 1.224 33 N CA 0.364 53.411 53.050 -0.005 0.000 0.777 33 N CB 0.998 39.482 38.487 -0.006 0.000 1.256 33 N HN 0.995 nan 8.380 nan 0.000 0.531 34 D N 0.295 120.697 120.400 0.003 0.000 4.553 34 D HA -0.299 4.341 4.640 0.001 0.000 0.265 34 D C 0.760 177.064 176.300 0.006 0.000 0.755 34 D CA 2.086 56.090 54.000 0.007 0.000 1.832 34 D CB -1.262 39.543 40.800 0.007 0.000 1.065 34 D HN 0.524 nan 8.370 nan 0.000 0.415 35 G N 2.220 111.022 108.800 0.004 0.000 2.852 35 G HA2 0.286 4.246 3.960 0.001 0.000 0.280 35 G HA3 0.286 4.246 3.960 0.001 0.000 0.280 35 G C 0.324 175.225 174.900 0.002 0.000 0.731 35 G CA 1.096 46.198 45.100 0.003 0.000 2.037 35 G HN 0.788 nan 8.290 nan 0.000 0.560 36 Q N -0.845 118.957 119.800 0.003 0.000 0.798 36 Q HA -0.221 4.120 4.340 0.001 0.000 0.128 36 Q C -0.900 175.099 176.000 -0.001 0.000 1.137 36 Q CA 0.134 55.938 55.803 0.002 0.000 0.195 36 Q CB -0.884 27.854 28.738 -0.000 0.000 5.513 36 Q HN 0.645 nan 8.270 nan 0.000 0.290 37 c N 2.568 121.166 118.600 -0.003 0.000 2.273 37 c HA 0.805 5.375 4.570 0.001 0.000 0.328 37 c C -0.351 173.732 174.090 -0.011 0.000 1.275 37 c CA 0.321 56.645 56.329 -0.007 0.000 1.704 37 c CB 0.275 42.781 42.510 -0.007 0.000 2.326 37 c HN 0.478 nan 8.230 nan 0.000 0.517 38 S N 3.081 118.772 115.700 -0.015 0.000 2.526 38 S HA 0.987 5.457 4.470 0.001 0.000 0.293 38 S C -0.112 174.474 174.600 -0.022 0.000 1.092 38 S CA 0.166 58.356 58.200 -0.016 0.000 0.980 38 S CB 1.693 64.884 63.200 -0.014 0.000 1.048 38 S HN 1.629 nan 8.310 nan 0.000 0.483 39 G N 2.020 110.807 108.800 -0.023 0.000 2.355 39 G HA2 0.207 4.168 3.960 0.001 0.000 0.619 39 G HA3 0.207 4.168 3.960 0.001 0.000 0.619 39 G C -2.427 172.456 174.900 -0.029 0.000 1.337 39 G CA -1.087 43.996 45.100 -0.029 0.000 0.993 39 G HN 0.611 nan 8.290 nan 0.000 0.599 40 D N 1.443 121.823 120.400 -0.034 0.000 2.192 40 D HA 0.598 5.238 4.640 0.001 0.000 0.246 40 D C -2.106 174.168 176.300 -0.042 0.000 1.042 40 D CA -0.955 53.027 54.000 -0.030 0.000 0.847 40 D CB 1.780 42.565 40.800 -0.025 0.000 1.186 40 D HN 0.337 nan 8.370 nan 0.000 0.461 41 P HA -0.022 nan 4.420 nan 0.000 0.271 41 P C 0.613 177.883 177.300 -0.050 0.000 1.238 41 P CA -0.439 62.641 63.100 -0.034 0.000 0.794 41 P CB 0.823 32.522 31.700 -0.001 0.000 0.959 42 K N 1.785 122.136 120.400 -0.082 0.000 1.968 42 K HA -0.021 4.299 4.320 0.001 0.000 0.222 42 K C -1.188 175.435 176.600 0.039 0.000 1.043 42 K CA 1.651 57.884 56.287 -0.090 0.000 0.991 42 K CB -1.785 30.589 32.500 -0.211 0.000 0.744 42 K HN 0.540 nan 8.250 nan 0.000 0.445 43 P HA 0.259 nan 4.420 nan 0.000 0.287 43 P C -0.710 176.782 177.300 0.319 0.000 1.290 43 P CA -0.562 62.656 63.100 0.196 0.000 0.889 43 P CB 2.128 33.917 31.700 0.150 0.000 1.190 44 S N -0.366 115.544 115.700 0.350 0.000 2.623 44 S HA 0.417 4.888 4.470 0.001 0.000 0.278 44 S C 1.086 175.850 174.600 0.273 0.000 1.148 44 S CA 0.783 59.178 58.200 0.325 0.000 1.028 44 S CB -0.277 63.070 63.200 0.244 0.000 1.145 44 S HN 0.835 nan 8.310 nan 0.000 0.523 45 S N 0.055 115.883 115.700 0.214 0.000 1.971 45 S HA -0.378 4.092 4.470 0.001 0.000 0.213 45 S C 1.160 175.829 174.600 0.115 0.000 1.054 45 S CA 2.255 60.537 58.200 0.136 0.000 1.702 45 S CB -2.434 60.812 63.200 0.078 0.000 2.322 45 S HN 0.825 nan 8.310 nan 0.000 0.569 46 E N 1.268 121.507 120.200 0.064 0.000 2.187 46 E HA -0.067 4.284 4.350 0.001 0.000 0.199 46 E C 0.072 176.561 176.600 -0.186 0.000 1.004 46 E CA 1.269 57.603 56.400 -0.110 0.000 0.813 46 E CB -0.349 29.198 29.700 -0.255 0.000 0.736 46 E HN 0.762 nan 8.360 nan 0.000 0.468 47 F N 2.012 121.997 119.950 0.058 0.000 2.494 47 F HA 0.025 4.553 4.527 0.001 0.000 0.369 47 F C 0.931 176.780 175.800 0.082 0.000 1.098 47 F CA -0.008 58.044 58.000 0.088 0.000 1.154 47 F CB 0.092 39.166 39.000 0.123 0.000 1.103 47 F HN -0.127 nan 8.300 nan 0.000 0.549 48 E N 3.806 124.118 120.200 0.186 0.000 2.529 48 E HA -0.078 4.272 4.350 0.001 0.000 0.259 48 E C 0.062 176.784 176.600 0.203 0.000 0.966 48 E CA -0.181 56.310 56.400 0.152 0.000 0.937 48 E CB 0.462 30.241 29.700 0.132 0.000 0.923 48 E HN 0.569 nan 8.360 nan 0.000 0.468 49 E N 2.544 122.789 120.200 0.075 0.000 2.422 49 E HA 0.158 4.509 4.350 0.001 0.000 0.260 49 E C -0.393 176.245 176.600 0.063 0.000 1.108 49 E CA 0.464 56.828 56.400 -0.061 0.000 0.943 49 E CB 0.409 30.066 29.700 -0.072 0.000 0.961 49 E HN 0.339 nan 8.360 nan 0.000 0.443 50 F N -1.596 118.379 119.950 0.041 0.000 2.741 50 F HA 0.566 5.093 4.527 0.001 0.000 0.313 50 F C -1.295 174.519 175.800 0.023 0.000 1.153 50 F CA -1.154 56.865 58.000 0.032 0.000 0.931 50 F CB 1.412 40.433 39.000 0.036 0.000 1.335 50 F HN 0.070 nan 8.300 nan 0.000 0.460 51 E N 1.803 122.200 120.200 0.329 0.000 2.313 51 E HA 0.269 4.619 4.350 0.001 0.000 0.280 51 E C -1.529 175.186 176.600 0.192 0.000 0.898 51 E CA -0.566 55.956 56.400 0.204 0.000 0.803 51 E CB 2.879 32.630 29.700 0.086 0.000 1.286 51 E HN 0.812 nan 8.360 nan 0.000 0.401 52 I N 2.644 123.324 120.570 0.183 0.000 2.668 52 I HA 0.059 4.229 4.170 0.001 0.000 0.285 52 I C -0.121 176.034 176.117 0.065 0.000 1.168 52 I CA 0.742 62.102 61.300 0.101 0.000 1.424 52 I CB 0.101 38.149 38.000 0.079 0.000 1.377 52 I HN 0.356 nan 8.210 nan 0.000 0.560 53 D N 6.243 126.671 120.400 0.046 0.000 2.645 53 D HA 0.530 5.171 4.640 0.001 0.000 0.228 53 D C -1.039 175.274 176.300 0.022 0.000 1.148 53 D CA -0.130 53.890 54.000 0.034 0.000 0.860 53 D CB 2.072 42.893 40.800 0.035 0.000 1.548 53 D HN 0.795 nan 8.370 nan 0.000 0.460 54 E N 0.799 121.010 120.200 0.018 0.000 2.011 54 E HA 0.447 4.797 4.350 0.001 0.000 0.233 54 E C -1.344 175.263 176.600 0.011 0.000 1.581 54 E CA -0.846 55.562 56.400 0.013 0.000 0.998 54 E CB 1.634 31.339 29.700 0.010 0.000 1.568 54 E HN 0.369 nan 8.360 nan 0.000 0.554 55 E N 0.000 120.205 120.200 0.009 0.000 2.725 55 E HA 0.000 4.350 4.350 0.001 0.000 0.291 55 E CA 0.000 56.405 56.400 0.008 0.000 0.976 55 E CB 0.000 29.705 29.700 0.008 0.000 0.812 55 E HN 0.000 nan 8.360 nan 0.000 0.440