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 1v91_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcVGDGQRcA SWSGPYccDG YYcScRSMPY cRcRNNS 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 4.330 4.320 0.016 0.000 0.244 1 A C 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 c N 0.219 118.837 118.600 0.031 0.000 2.486 2 c HA 0.415 5.026 4.570 0.069 0.000 0.348 2 c C -0.268 173.857 174.090 0.060 0.000 1.203 2 c CA -2.436 53.920 56.329 0.044 0.000 1.911 2 c CB 1.400 43.911 42.510 0.001 0.000 2.340 2 c HN 0.011 8.252 8.230 0.017 0.000 0.511 3 V N 0.152 120.118 119.914 0.088 0.000 2.649 3 V HA 0.410 4.682 4.120 0.071 -0.110 0.292 3 V C 0.430 176.618 176.094 0.157 0.000 1.055 3 V CA -0.634 61.724 62.300 0.097 0.000 1.023 3 V CB 0.768 32.643 31.823 0.087 0.000 0.992 3 V HN 0.207 8.456 8.190 0.098 0.000 0.480 4 G N 3.083 111.953 108.800 0.117 0.000 2.479 4 G HA2 -0.195 3.909 3.960 0.240 0.000 0.275 4 G HA3 -0.195 3.808 3.960 0.073 0.000 0.275 4 G C -1.128 173.811 174.900 0.064 0.000 1.421 4 G CA -0.659 44.523 45.100 0.136 0.000 1.059 4 G HN -0.083 8.383 8.290 0.073 -0.132 0.535 5 D N -0.103 120.249 120.400 -0.079 0.000 2.277 5 D HA -0.095 4.338 4.640 -0.344 0.000 0.249 5 D C 0.655 176.872 176.300 -0.139 0.000 1.134 5 D CA 0.579 54.434 54.000 -0.242 0.000 0.863 5 D CB 0.130 40.728 40.800 -0.335 0.000 1.143 5 D HN -0.181 8.163 8.370 -0.043 0.000 0.458 6 G N 4.018 112.740 108.800 -0.131 0.000 2.199 6 G HA2 -0.518 3.384 3.960 -0.097 0.000 0.254 6 G HA3 -0.518 3.384 3.960 -0.096 0.000 0.254 6 G C -0.787 174.054 174.900 -0.097 0.000 0.982 6 G CA 0.126 45.165 45.100 -0.101 0.000 0.632 6 G HN 0.377 8.484 8.290 -0.151 0.093 0.529 7 Q N 0.918 120.673 119.800 -0.075 0.000 2.297 7 Q HA -0.172 4.105 4.340 -0.105 0.000 0.267 7 Q C -0.006 175.927 176.000 -0.112 0.000 1.006 7 Q CA -0.539 55.216 55.803 -0.079 0.000 0.896 7 Q CB 0.715 29.440 28.738 -0.023 0.000 1.186 7 Q HN -0.411 7.736 8.270 -0.059 0.088 0.392 8 R N 4.459 124.811 120.500 -0.247 0.000 2.543 8 R HA -0.127 4.172 4.340 -0.236 -0.100 0.277 8 R C -0.418 175.829 176.300 -0.088 0.000 1.074 8 R CA 0.606 56.488 56.100 -0.363 0.000 1.076 8 R CB 0.627 30.191 30.300 -1.226 0.000 0.993 8 R HN 0.147 8.240 8.270 -0.295 0.000 0.459 9 c N 2.915 121.546 118.600 0.052 0.000 2.637 9 c HA -0.108 4.515 4.570 0.087 0.000 0.418 9 c C 0.393 174.628 174.090 0.240 0.000 1.319 9 c CA 0.513 56.920 56.329 0.130 0.000 1.949 9 c CB 0.027 42.607 42.510 0.117 0.000 2.639 9 c HN -0.031 8.099 8.230 0.032 0.120 0.594 10 A N 5.124 128.018 122.820 0.124 0.000 2.632 10 A HA -0.238 4.130 4.320 0.079 0.000 0.229 10 A C 0.967 178.495 177.584 -0.093 0.000 1.047 10 A CA 1.208 53.265 52.037 0.034 0.000 0.754 10 A CB 0.409 19.382 19.000 -0.044 0.000 0.969 10 A HN 0.188 8.382 8.150 0.073 0.000 0.509 11 S N 0.771 116.274 115.700 -0.328 0.000 4.155 11 S HA -0.446 3.590 4.470 -0.723 0.000 0.538 11 S C 0.854 175.180 174.600 -0.457 0.000 1.284 11 S CA 2.900 60.696 58.200 -0.672 0.000 3.676 11 S CB -0.342 62.225 63.200 -1.055 0.000 1.966 11 S HN 0.767 8.898 8.310 -0.297 0.000 0.455 12 W N -5.937 115.348 121.300 -0.026 0.000 2.977 12 W HA 0.558 5.393 4.660 0.054 -0.142 0.236 12 W C -0.897 175.646 176.519 0.040 0.000 1.053 12 W CA -0.647 56.709 57.345 0.019 0.000 1.375 12 W CB 1.423 30.881 29.460 -0.005 0.000 0.814 12 W HN -0.793 7.038 8.180 -0.582 0.000 0.713 13 S N -3.111 112.834 115.700 0.407 0.000 2.908 13 S HA 0.186 4.748 4.470 0.154 0.000 0.140 13 S C -0.856 173.823 174.600 0.132 0.000 0.890 13 S CA 0.134 58.470 58.200 0.226 0.000 0.995 13 S CB -0.405 62.912 63.200 0.195 0.000 1.660 13 S HN -0.785 7.772 8.310 0.413 0.000 0.507 14 G N 2.369 111.183 108.800 0.025 0.000 2.651 14 G HA2 0.342 4.279 3.960 -0.039 0.000 0.226 14 G HA3 0.342 4.261 3.960 -0.068 0.000 0.226 14 G C -1.893 172.850 174.900 -0.262 0.000 1.542 14 G CA 0.294 45.349 45.100 -0.074 0.000 0.868 14 G HN -0.049 8.257 8.290 0.026 0.000 0.588 15 P HA 0.042 4.185 4.420 -0.462 0.000 0.273 15 P C -1.558 175.530 177.300 -0.353 0.000 1.250 15 P CA -0.345 62.568 63.100 -0.312 0.000 0.793 15 P CB 0.733 32.383 31.700 -0.084 0.000 1.011 16 Y N -2.896 117.440 120.300 0.061 0.000 2.612 16 Y HA 0.275 4.875 4.550 0.084 0.000 0.334 16 Y C 0.531 176.473 175.900 0.070 0.000 1.227 16 Y CA -0.777 57.364 58.100 0.069 0.000 1.356 16 Y CB 0.956 39.449 38.460 0.056 0.000 1.534 16 Y HN -0.154 8.126 8.280 -0.001 0.000 0.576 17 c N -2.760 116.001 118.600 0.268 0.000 2.407 17 c HA 0.212 4.881 4.570 0.164 0.000 0.366 17 c C 0.172 174.296 174.090 0.058 0.000 1.213 17 c CA -0.704 55.731 56.329 0.176 0.000 2.011 17 c CB 1.924 44.568 42.510 0.222 0.000 2.306 17 c HN 0.081 8.505 8.230 0.324 0.000 0.527 18 c N 2.036 120.588 118.600 -0.081 0.000 2.912 18 c HA -0.202 4.262 4.570 -0.176 0.000 0.308 18 c C -0.102 173.778 174.090 -0.349 0.000 1.391 18 c CA 1.022 57.158 56.329 -0.322 0.000 2.018 18 c CB 0.355 42.425 42.510 -0.733 0.000 2.286 18 c HN 0.537 8.783 8.230 0.026 0.000 0.729 19 D N 1.107 121.288 120.400 -0.363 0.000 2.470 19 D HA -0.174 4.374 4.640 -0.154 0.000 0.226 19 D C 0.277 176.403 176.300 -0.289 0.000 1.196 19 D CA 1.222 55.078 54.000 -0.241 0.000 0.979 19 D CB -0.996 39.706 40.800 -0.165 0.000 1.059 19 D HN 0.410 8.557 8.370 -0.371 0.000 0.515 20 G N 3.804 112.459 108.800 -0.243 0.000 2.901 20 G HA2 -0.204 3.683 3.960 -0.121 0.000 0.194 20 G HA3 -0.204 3.664 3.960 -0.153 0.000 0.194 20 G C -1.070 173.665 174.900 -0.275 0.000 1.020 20 G CA -0.221 44.763 45.100 -0.194 0.000 0.787 20 G HN -0.262 7.920 8.290 -0.180 0.000 0.477 21 Y N -0.745 119.346 120.300 -0.349 0.000 2.340 21 Y HA 0.067 4.226 4.550 -0.557 0.056 0.327 21 Y C -0.440 175.214 175.900 -0.410 0.000 1.321 21 Y CA -1.951 55.899 58.100 -0.417 0.000 1.433 21 Y CB 1.029 39.397 38.460 -0.154 0.000 1.373 21 Y HN -1.009 7.037 8.280 -0.391 0.000 0.538 22 Y N -2.648 117.776 120.300 0.206 0.000 2.705 22 Y HA 0.238 4.868 4.550 0.133 0.000 0.332 22 Y C -1.775 174.188 175.900 0.105 0.000 1.157 22 Y CA -1.510 56.668 58.100 0.129 0.000 1.091 22 Y CB 3.053 41.566 38.460 0.089 0.000 1.301 22 Y HN 0.865 9.065 8.280 0.041 0.105 0.488 23 c N 0.752 119.519 118.600 0.277 0.000 2.356 23 c HA 0.730 5.592 4.570 0.139 -0.209 0.324 23 c C -0.759 173.407 174.090 0.127 0.000 1.167 23 c CA -1.723 54.706 56.329 0.166 0.000 1.420 23 c CB -0.075 42.523 42.510 0.147 0.000 2.036 23 c HN 0.314 8.722 8.230 0.297 0.000 0.435 24 S N 5.053 120.814 115.700 0.100 0.000 2.669 24 S HA 0.354 4.867 4.470 0.072 0.000 0.270 24 S C -1.288 173.352 174.600 0.068 0.000 1.225 24 S CA -0.352 57.893 58.200 0.074 0.000 0.991 24 S CB 1.707 64.943 63.200 0.060 0.000 0.987 24 S HN 0.863 9.148 8.310 0.091 0.080 0.552 25 c N 0.688 119.323 118.600 0.058 0.000 3.319 25 c HA 0.163 4.779 4.570 0.077 0.000 0.200 25 c C 0.268 174.389 174.090 0.051 0.000 1.332 25 c CA -1.197 55.171 56.329 0.065 0.000 1.170 25 c CB -0.554 41.999 42.510 0.072 0.000 1.855 25 c HN 0.329 8.589 8.230 0.049 0.000 0.593 26 R N 1.521 122.047 120.500 0.044 0.000 3.271 26 R HA -0.104 4.254 4.340 0.029 0.000 0.245 26 R C 0.264 176.588 176.300 0.039 0.000 1.112 26 R CA 0.213 56.334 56.100 0.034 0.000 1.102 26 R CB 0.550 30.866 30.300 0.028 0.000 0.928 26 R HN -0.135 8.161 8.270 0.043 0.000 0.497 27 S N 0.388 116.107 115.700 0.032 0.000 3.570 27 S HA -0.215 4.274 4.470 0.032 0.000 0.259 27 S C -1.011 173.616 174.600 0.045 0.000 1.150 27 S CA 1.566 59.785 58.200 0.033 0.000 1.139 27 S CB -0.972 62.243 63.200 0.025 0.000 1.624 27 S HN 0.149 8.475 8.310 0.027 0.000 0.525 28 M N 2.234 121.870 119.600 0.060 0.000 2.751 28 M HA 0.109 4.635 4.480 0.076 0.000 0.276 28 M C -2.542 173.828 176.300 0.115 0.000 1.002 28 M CA -1.126 54.224 55.300 0.084 0.000 0.828 28 M CB 1.572 34.225 32.600 0.088 0.000 1.752 28 M HN -0.024 8.266 8.290 0.059 0.035 0.556 29 P HA -0.073 4.453 4.420 0.175 0.000 0.215 29 P C -1.211 176.241 177.300 0.254 0.000 1.157 29 P CA 0.905 64.117 63.100 0.186 0.000 0.856 29 P CB 0.660 32.465 31.700 0.175 0.000 0.786 30 Y N 1.044 121.394 120.300 0.083 0.000 2.680 30 Y HA -0.074 4.512 4.550 0.061 0.000 0.356 30 Y C -0.500 175.434 175.900 0.056 0.000 1.122 30 Y CA -1.647 56.487 58.100 0.057 0.000 1.509 30 Y CB -2.131 36.345 38.460 0.025 0.000 1.245 30 Y HN -0.309 8.138 8.280 0.279 0.000 0.513 31 c N 5.834 124.616 118.600 0.303 0.000 2.727 31 c HA -0.198 4.478 4.570 0.118 -0.035 0.401 31 c C -0.303 173.807 174.090 0.034 0.000 1.294 31 c CA 1.074 57.493 56.329 0.149 0.000 2.134 31 c CB 0.230 42.835 42.510 0.158 0.000 2.724 31 c HN 0.231 8.683 8.230 0.369 0.000 0.677 32 R N 0.336 120.840 120.500 0.008 0.000 2.589 32 R HA 0.250 4.520 4.340 -0.117 0.000 0.293 32 R C -1.941 174.363 176.300 0.005 0.000 0.963 32 R CA -1.899 54.175 56.100 -0.045 0.000 0.905 32 R CB 1.590 31.860 30.300 -0.050 0.000 1.144 32 R HN 0.471 8.659 8.270 0.038 0.105 0.459 33 c N 2.293 120.888 118.600 -0.009 0.000 2.319 33 c HA 1.032 5.867 4.570 0.079 -0.217 0.323 33 c C -1.055 173.029 174.090 -0.011 0.000 1.277 33 c CA -1.175 55.178 56.329 0.039 0.000 1.517 33 c CB 1.753 44.307 42.510 0.073 0.000 2.206 33 c HN 0.583 8.664 8.230 -0.053 0.118 0.486 34 R N 4.438 124.920 120.500 -0.031 0.000 2.747 34 R HA 0.245 4.443 4.340 -0.299 -0.038 0.272 34 R C -2.083 174.037 176.300 -0.301 0.000 1.032 34 R CA -1.215 54.764 56.100 -0.202 0.000 0.896 34 R CB 4.273 34.477 30.300 -0.159 0.000 1.253 34 R HN 0.661 8.953 8.270 0.036 0.000 0.461 35 N N -0.877 117.471 118.700 -0.586 0.000 2.207 35 N HA -0.298 4.127 4.740 -0.525 0.000 0.220 35 N C -0.051 175.315 175.510 -0.240 0.000 1.303 35 N CA 1.751 54.510 53.050 -0.485 0.000 0.875 35 N CB 0.525 38.776 38.487 -0.395 0.000 1.094 35 N HN 0.287 8.535 8.380 -0.634 -0.248 0.435 36 N N 0.266 118.815 118.700 -0.252 0.000 2.054 36 N HA -0.127 4.432 4.740 -0.301 0.000 0.193 36 N C -0.096 175.440 175.510 0.043 0.000 1.066 36 N CA 1.971 54.898 53.050 -0.205 0.000 0.853 36 N CB 0.239 38.616 38.487 -0.183 0.000 1.048 36 N HN 0.185 8.458 8.380 -0.180 0.000 0.431 37 S N 0.000 115.716 115.700 0.026 0.000 2.498 37 S HA 0.000 4.485 4.470 0.025 0.000 0.327 37 S CA 0.000 58.220 58.200 0.034 0.000 1.107 37 S CB 0.000 63.241 63.200 0.068 0.000 0.593 37 S HN 0.000 8.312 8.310 0.004 0.000 0.517