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 1t0c_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAEDLQVGQV ELGGGPGAGS LQPLALEGSL Q 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 A N -0.625 122.195 122.820 -0.000 0.000 2.382 2 A HA 0.290 4.610 4.320 -0.000 0.000 0.228 2 A C 0.594 178.178 177.584 -0.000 0.000 1.217 2 A CA 0.415 52.452 52.037 -0.000 0.000 0.923 2 A CB 0.992 19.992 19.000 -0.000 0.000 0.979 2 A HN 0.403 8.553 8.150 -0.000 0.000 0.515 3 E N -2.121 118.079 120.200 -0.000 0.000 2.427 3 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 3 E C -0.379 176.221 176.600 -0.000 0.000 1.028 3 E CA 2.323 58.723 56.400 -0.000 0.000 0.864 3 E CB -0.023 29.677 29.700 -0.000 0.000 0.813 3 E HN 0.058 8.361 8.360 -0.000 0.057 0.514 4 D N -4.441 115.959 120.400 -0.000 0.000 2.369 4 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 4 D C 0.192 176.492 176.300 -0.000 0.000 1.077 4 D CA 0.906 54.906 54.000 -0.000 0.000 0.842 4 D CB -0.430 40.370 40.800 -0.000 0.000 0.947 4 D HN -0.145 8.142 8.370 -0.000 0.083 0.509 5 L N -0.908 120.315 121.223 -0.000 0.000 2.375 5 L HA -0.032 4.308 4.340 -0.000 0.000 0.215 5 L C 0.788 177.658 176.870 -0.000 0.000 1.108 5 L CA 1.879 56.719 54.840 -0.000 0.000 0.830 5 L CB 0.516 42.575 42.059 -0.000 0.000 0.959 5 L HN -0.762 7.311 8.230 -0.000 0.157 0.457 6 Q N -5.913 113.887 119.800 -0.000 0.000 2.506 6 Q HA 0.122 4.462 4.340 -0.000 0.000 0.239 6 Q C -0.075 175.925 176.000 -0.000 0.000 0.782 6 Q CA 0.454 56.257 55.803 -0.000 0.000 0.972 6 Q CB 2.396 31.134 28.738 -0.000 0.000 1.304 6 Q HN -0.330 7.910 8.270 -0.000 0.030 0.534 7 V N -3.241 116.673 119.914 -0.000 0.000 1.811 7 V HA -0.441 3.741 4.120 -0.000 -0.062 0.070 7 V C -0.143 175.951 176.094 -0.000 0.000 0.464 7 V CA 1.826 64.126 62.300 -0.000 0.000 1.436 7 V CB -1.742 30.081 31.823 -0.000 0.000 1.695 7 V HN -0.417 7.773 8.190 -0.000 0.000 0.836 8 G N -3.028 105.772 108.800 -0.000 0.000 2.221 8 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.265 8 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.265 8 G C -0.588 174.312 174.900 -0.000 0.000 1.041 8 G CA 0.674 45.774 45.100 -0.000 0.000 0.807 8 G HN 0.038 8.192 8.290 -0.000 0.136 0.502 9 Q N -4.863 114.937 119.800 -0.000 0.000 2.010 9 Q HA 0.118 4.458 4.340 -0.000 0.000 0.219 9 Q C -1.773 174.227 176.000 -0.000 0.000 0.811 9 Q CA 0.225 56.028 55.803 -0.000 0.000 0.959 9 Q CB 0.568 29.306 28.738 -0.000 0.000 1.297 9 Q HN -0.316 7.954 8.270 -0.000 0.000 0.385 10 V N -4.069 115.845 119.914 -0.000 0.000 3.093 10 V HA 0.208 4.328 4.120 -0.000 0.000 0.251 10 V C -1.364 174.730 176.094 -0.000 0.000 1.719 10 V CA 0.123 62.423 62.300 -0.000 0.000 1.026 10 V CB 1.610 33.433 31.823 -0.000 0.000 0.926 10 V HN -0.451 7.739 8.190 -0.000 0.000 0.396 11 E N -1.125 119.075 120.200 -0.000 0.000 2.586 11 E HA -0.038 4.312 4.350 -0.000 0.000 0.225 11 E C 0.629 177.229 176.600 -0.000 0.000 1.064 11 E CA 0.356 56.756 56.400 -0.000 0.000 1.695 11 E CB 1.382 31.082 29.700 -0.000 0.000 2.917 11 E HN -0.224 8.136 8.360 -0.000 0.000 1.096 12 L N -1.282 119.941 121.223 -0.000 0.000 3.401 12 L HA -0.468 3.872 4.340 -0.000 0.000 0.128 12 L C 1.245 178.115 176.870 -0.000 0.000 4.403 12 L CA 1.925 56.765 54.840 -0.000 0.000 0.545 12 L CB -1.454 40.605 42.059 -0.000 0.000 3.516 12 L HN -0.236 7.994 8.230 -0.000 0.000 0.570 13 G N 0.055 108.855 108.800 -0.000 0.000 2.324 13 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 13 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 13 G C -0.201 174.699 174.900 -0.000 0.000 1.079 13 G CA 0.087 45.187 45.100 -0.000 0.000 1.026 13 G HN 0.091 8.363 8.290 -0.000 0.018 0.506 14 G N -0.740 108.060 108.800 -0.000 0.000 2.896 14 G HA2 0.352 4.312 3.960 -0.000 0.000 0.247 14 G HA3 0.352 4.312 3.960 -0.000 0.000 0.247 14 G C -2.151 172.749 174.900 -0.000 0.000 1.187 14 G CA 0.097 45.197 45.100 -0.000 0.000 0.837 14 G HN -0.196 8.094 8.290 -0.000 0.000 0.559 15 G N -1.744 107.056 108.800 -0.000 0.000 2.938 15 G HA2 0.363 4.323 3.960 -0.000 0.000 0.144 15 G HA3 0.363 4.323 3.960 -0.000 0.000 0.144 15 G C -0.672 174.228 174.900 -0.000 0.000 1.366 15 G CA 1.441 46.541 45.100 -0.000 0.000 0.852 15 G HN -0.097 8.193 8.290 -0.000 0.000 0.638 16 P HA 0.072 4.492 4.420 -0.000 0.000 0.212 16 P C 0.645 177.945 177.300 -0.000 0.000 1.179 16 P CA 1.109 64.209 63.100 -0.000 0.000 0.898 16 P CB 0.138 31.838 31.700 -0.000 0.000 0.775 17 G N -2.735 106.065 108.800 -0.000 0.000 3.562 17 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.279 17 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.279 17 G C -1.241 173.659 174.900 -0.000 0.000 1.314 17 G CA -0.434 44.666 45.100 -0.000 0.000 1.189 17 G HN 0.080 8.370 8.290 -0.000 0.000 0.562 18 A N 1.712 124.532 122.820 -0.000 0.000 2.899 18 A HA 0.131 4.451 4.320 -0.000 0.000 0.209 18 A C -0.469 177.115 177.584 -0.000 0.000 2.128 18 A CA -0.102 51.935 52.037 -0.000 0.000 1.768 18 A CB 0.719 19.720 19.000 -0.000 0.000 1.238 18 A HN -0.406 7.626 8.150 -0.000 0.118 0.375 19 G N -1.106 107.694 108.800 -0.000 0.000 4.486 19 G HA2 0.218 4.178 3.960 -0.000 0.000 0.306 19 G HA3 0.218 4.178 3.960 -0.000 0.000 0.306 19 G C -1.402 173.498 174.900 -0.000 0.000 1.331 19 G CA -0.998 44.102 45.100 -0.000 0.000 1.113 19 G HN 0.329 8.619 8.290 -0.000 0.000 0.594 20 S N -2.209 113.491 115.700 -0.000 0.000 3.740 20 S HA -0.433 4.037 4.470 -0.000 0.000 0.637 20 S C -1.109 173.491 174.600 -0.000 0.000 2.126 20 S CA 0.428 58.628 58.200 -0.000 0.000 2.309 20 S CB -0.367 62.833 63.200 -0.000 0.000 0.330 20 S HN -0.494 7.751 8.310 -0.000 0.065 1.786 21 L N 2.645 123.868 121.223 -0.000 0.000 2.467 21 L HA -0.048 4.292 4.340 -0.000 0.000 0.270 21 L C 1.418 178.288 176.870 -0.000 0.000 1.205 21 L CA 0.203 55.043 54.840 -0.000 0.000 0.828 21 L CB 0.240 42.299 42.059 -0.000 0.000 1.101 21 L HN 0.232 8.462 8.230 -0.000 0.000 0.479 22 Q N 1.388 121.188 119.800 -0.000 0.000 2.030 22 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 22 Q C 0.017 176.017 176.000 -0.000 0.000 0.986 22 Q CA 3.136 58.939 55.803 -0.000 0.000 0.843 22 Q CB -1.719 27.019 28.738 -0.000 0.000 0.904 22 Q HN 0.457 8.727 8.270 -0.000 0.000 0.420 23 P HA -0.079 4.437 4.420 -0.000 -0.095 0.219 23 P C 0.599 177.899 177.300 -0.000 0.000 1.150 23 P CA 2.149 65.249 63.100 -0.000 0.000 0.814 23 P CB -0.429 31.271 31.700 -0.000 0.000 0.787 24 L N -4.252 116.971 121.223 -0.000 0.000 2.645 24 L HA 0.088 4.428 4.340 -0.000 0.000 0.234 24 L C -0.103 176.767 176.870 -0.000 0.000 1.165 24 L CA -0.208 54.632 54.840 -0.000 0.000 0.944 24 L CB -1.327 40.732 42.059 -0.000 0.000 1.149 24 L HN -0.273 7.862 8.230 -0.000 0.095 0.446 25 A N -2.255 120.565 122.820 -0.000 0.000 2.343 25 A HA 0.150 4.578 4.320 -0.000 -0.108 0.223 25 A C 0.046 177.630 177.584 -0.000 0.000 1.214 25 A CA -1.022 51.015 52.037 -0.000 0.000 0.900 25 A CB 1.647 20.646 19.000 -0.000 0.000 0.942 25 A HN -0.513 7.427 8.150 -0.000 0.210 0.507 26 L N -2.795 118.428 121.223 -0.000 0.000 3.976 26 L HA -0.440 3.900 4.340 -0.000 0.000 0.418 26 L C -1.180 175.690 176.870 -0.000 0.000 1.177 26 L CA 1.520 56.360 54.840 -0.000 0.000 0.968 26 L CB -1.381 40.678 42.059 -0.000 0.000 1.933 26 L HN -0.377 7.853 8.230 -0.000 0.000 0.976 27 E N -2.436 117.764 120.200 -0.000 0.000 1.869 27 E HA 0.145 4.495 4.350 -0.000 0.000 0.121 27 E C -0.640 175.960 176.600 -0.000 0.000 1.708 27 E CA -0.205 56.195 56.400 -0.000 0.000 1.029 27 E CB 1.360 31.060 29.700 -0.000 0.000 1.888 27 E HN -0.725 7.600 8.360 -0.000 0.035 0.649 28 G N -1.012 107.788 108.800 -0.000 0.000 2.149 28 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.235 28 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.235 28 G C 0.078 174.978 174.900 -0.000 0.000 1.018 28 G CA 0.198 45.298 45.100 -0.000 0.000 0.728 28 G HN 0.192 8.482 8.290 -0.000 0.000 0.508 29 S N -2.916 112.784 115.700 -0.000 0.000 3.171 29 S HA -0.206 4.264 4.470 -0.000 0.000 0.279 29 S C -0.743 173.857 174.600 -0.000 0.000 1.294 29 S CA 0.295 58.495 58.200 -0.000 0.000 1.077 29 S CB -0.173 63.027 63.200 -0.000 0.000 1.298 29 S HN -0.034 8.252 8.310 -0.000 0.024 0.666 30 L N -4.958 116.265 121.223 -0.000 0.000 3.624 30 L HA -0.299 4.041 4.340 -0.000 0.000 0.425 30 L C -0.222 176.648 176.870 -0.000 0.000 1.247 30 L CA 1.079 55.919 54.840 -0.000 0.000 0.861 30 L CB -2.450 39.609 42.059 -0.000 0.000 1.965 30 L HN -0.392 7.654 8.230 -0.000 0.185 0.751 31 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 31 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 31 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 31 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 31 Q HN 0.000 8.189 8.270 -0.000 0.081 0.481