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 2i5o_1_A DATA FIRST_RESID 6 DATA SEQUENCE AEDQVPCEKC GSLVPVWDMP EHMDYHFALE LQKS 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 6 A HA 0.000 4.421 4.320 0.169 0.000 0.244 6 A C 0.000 177.647 177.584 0.106 0.000 1.274 6 A CA 0.000 52.109 52.037 0.121 0.000 0.836 6 A CB 0.000 19.044 19.000 0.074 0.000 0.831 7 E N 1.654 121.894 120.200 0.066 0.000 2.594 7 E HA -0.016 4.344 4.350 0.015 0.000 0.300 7 E C -0.827 175.780 176.600 0.012 0.000 1.568 7 E CA -0.149 56.267 56.400 0.028 0.000 1.811 7 E CB -0.719 28.991 29.700 0.017 0.000 1.458 7 E HN 0.242 8.640 8.360 0.062 0.000 0.470 8 D N -0.321 120.085 120.400 0.010 0.000 2.388 8 D HA 0.217 4.846 4.640 -0.018 0.000 0.221 8 D C -0.864 175.313 176.300 -0.206 0.000 1.133 8 D CA 0.392 54.364 54.000 -0.047 0.000 0.831 8 D CB 0.888 41.732 40.800 0.074 0.000 0.962 8 D HN -0.234 8.068 8.370 0.045 0.095 0.502 9 Q N -0.390 119.306 119.800 -0.173 0.000 2.377 9 Q HA 0.154 4.458 4.340 -0.318 -0.155 0.249 9 Q C -0.514 175.397 176.000 -0.148 0.000 1.005 9 Q CA -0.161 55.514 55.803 -0.213 0.000 0.912 9 Q CB 0.706 29.343 28.738 -0.169 0.000 1.223 9 Q HN -0.175 7.954 8.270 -0.105 0.079 0.459 10 V N 0.227 120.045 119.914 -0.161 0.000 2.532 10 V HA 0.560 4.628 4.120 -0.088 0.000 0.295 10 V C -2.138 173.885 176.094 -0.118 0.000 1.041 10 V CA -4.040 58.192 62.300 -0.113 0.000 0.926 10 V CB 1.121 32.889 31.823 -0.092 0.000 0.992 10 V HN 0.491 8.555 8.190 -0.211 0.000 0.457 11 P HA 0.015 4.577 4.420 -0.085 -0.193 0.271 11 P C -0.970 176.283 177.300 -0.078 0.000 1.226 11 P CA -0.917 62.136 63.100 -0.077 0.000 0.765 11 P CB -0.598 31.072 31.700 -0.051 0.000 0.835 12 C N 7.409 126.656 119.300 -0.087 0.000 2.619 12 C HA 0.011 4.428 4.460 -0.071 0.000 0.389 12 C C 1.180 176.146 174.990 -0.040 0.000 1.314 12 C CA -0.530 58.451 59.018 -0.061 0.000 1.678 12 C CB -0.321 27.398 27.740 -0.035 0.000 2.398 12 C HN 0.793 8.855 8.230 -0.100 0.107 0.582 13 E N 7.622 127.785 120.200 -0.061 0.000 2.267 13 E HA -0.373 3.945 4.350 -0.053 0.000 0.197 13 E C 0.857 177.396 176.600 -0.102 0.000 0.998 13 E CA 2.519 58.877 56.400 -0.071 0.000 0.830 13 E CB -0.131 29.527 29.700 -0.071 0.000 0.751 13 E HN 0.811 9.134 8.360 -0.060 0.000 0.491 14 K N -2.715 117.580 120.400 -0.175 0.000 2.365 14 K HA -0.078 4.115 4.320 -0.213 0.000 0.197 14 K C 0.639 177.174 176.600 -0.108 0.000 1.042 14 K CA 1.504 57.620 56.287 -0.286 0.000 0.987 14 K CB 0.696 32.727 32.500 -0.782 0.000 0.779 14 K HN 0.046 8.150 8.250 -0.170 0.043 0.484 15 C N -6.604 112.709 119.300 0.021 0.000 3.913 15 C HA 0.514 5.028 4.460 0.090 0.000 0.535 15 C C 1.151 176.179 174.990 0.063 0.000 1.470 15 C CA -1.527 57.560 59.018 0.116 0.000 2.358 15 C CB 2.811 30.723 27.740 0.286 0.000 3.527 15 C HN -0.166 7.876 8.230 -0.009 0.182 0.611 16 G N 2.472 111.292 108.800 0.033 0.000 2.194 16 G HA2 -0.327 3.629 3.960 -0.008 0.000 0.236 16 G HA3 -0.327 3.640 3.960 0.011 0.000 0.236 16 G C -0.448 174.454 174.900 0.004 0.000 0.987 16 G CA 0.096 45.202 45.100 0.009 0.000 0.635 16 G HN 0.528 8.723 8.290 0.025 0.110 0.520 17 S N 2.526 118.238 115.700 0.020 0.000 2.548 17 S HA 0.024 4.493 4.470 -0.003 0.000 0.277 17 S C -0.449 174.110 174.600 -0.068 0.000 1.315 17 S CA 0.652 58.849 58.200 -0.004 0.000 1.050 17 S CB 0.696 63.921 63.200 0.041 0.000 0.918 17 S HN -0.596 7.675 8.310 0.059 0.075 0.497 18 L N 6.188 127.366 121.223 -0.074 0.000 2.407 18 L HA -0.108 4.304 4.340 -0.115 -0.141 0.282 18 L C -0.759 176.012 176.870 -0.165 0.000 1.110 18 L CA 0.166 54.941 54.840 -0.108 0.000 0.863 18 L CB -0.313 41.697 42.059 -0.080 0.000 1.207 18 L HN 0.460 8.660 8.230 -0.051 0.000 0.454 19 V N 5.867 125.638 119.914 -0.238 0.000 2.435 19 V HA 0.424 4.373 4.120 -0.285 0.000 0.290 19 V C -2.167 173.702 176.094 -0.375 0.000 1.030 19 V CA -3.197 58.903 62.300 -0.334 0.000 0.881 19 V CB 2.366 33.859 31.823 -0.551 0.000 0.983 19 V HN 0.717 8.673 8.190 -0.220 0.102 0.445 20 P HA -0.134 3.931 4.420 -0.826 -0.141 0.261 20 P C 0.997 177.788 177.300 -0.848 0.000 1.183 20 P CA 0.033 62.594 63.100 -0.898 0.000 0.761 20 P CB 0.096 31.041 31.700 -1.259 0.000 0.785 21 V N 4.329 123.832 119.914 -0.685 0.000 2.370 21 V HA -0.395 3.593 4.120 -0.220 0.000 0.252 21 V C 1.687 177.688 176.094 -0.156 0.000 1.068 21 V CA 3.960 66.081 62.300 -0.298 0.000 1.061 21 V CB 0.295 32.052 31.823 -0.110 0.000 0.656 21 V HN 0.553 8.221 8.190 -0.685 0.111 0.455 22 W N -4.866 116.440 121.300 0.010 0.000 2.595 22 W HA -0.137 4.534 4.660 0.020 0.000 0.257 22 W C 0.081 176.617 176.519 0.028 0.000 1.267 22 W CA 0.781 58.136 57.345 0.017 0.000 1.300 22 W CB -0.912 28.555 29.460 0.012 0.000 1.120 22 W HN -0.353 7.415 8.180 -0.663 0.014 0.618 23 D N -0.166 120.136 120.400 -0.162 0.000 2.349 23 D HA 0.255 4.963 4.640 0.113 0.000 0.214 23 D C 1.107 177.417 176.300 0.018 0.000 1.063 23 D CA 0.673 54.663 54.000 -0.018 0.000 0.847 23 D CB 0.547 41.303 40.800 -0.072 0.000 0.933 23 D HN -0.106 7.766 8.370 -0.547 0.170 0.513 24 M N 1.116 120.698 119.600 -0.031 0.000 2.082 24 M HA -0.191 4.298 4.480 0.015 0.000 0.258 24 M C -1.149 175.230 176.300 0.131 0.000 1.069 24 M CA 4.541 59.859 55.300 0.029 0.000 1.102 24 M CB -3.224 29.371 32.600 -0.008 0.000 1.336 24 M HN -0.453 7.596 8.290 -0.095 0.184 0.404 25 P HA -0.211 4.298 4.420 0.149 0.000 0.215 25 P C 1.763 179.161 177.300 0.163 0.000 1.157 25 P CA 3.009 66.190 63.100 0.136 0.000 0.868 25 P CB -0.963 30.797 31.700 0.101 0.000 0.788 26 E N -1.516 118.773 120.200 0.149 0.000 2.038 26 E HA -0.376 4.050 4.350 0.126 0.000 0.195 26 E C 2.484 179.198 176.600 0.191 0.000 1.000 26 E CA 2.880 59.367 56.400 0.145 0.000 0.803 26 E CB -0.919 28.851 29.700 0.117 0.000 0.750 26 E HN 0.190 8.629 8.360 0.133 0.000 0.448 27 H N 0.501 119.633 119.070 0.104 0.000 2.357 27 H HA -0.300 4.313 4.556 0.094 0.000 0.301 27 H C 2.283 177.750 175.328 0.232 0.000 1.082 27 H CA 3.636 59.757 56.048 0.122 0.000 1.342 27 H CB 0.432 30.233 29.762 0.066 0.000 1.389 27 H HN 0.429 8.759 8.280 0.265 0.108 0.511 28 M N -1.931 117.915 119.600 0.411 0.000 2.229 28 M HA -0.260 4.502 4.480 0.471 0.000 0.264 28 M C 1.904 178.494 176.300 0.485 0.000 1.063 28 M CA 1.401 56.949 55.300 0.413 0.000 1.114 28 M CB -1.071 31.739 32.600 0.350 0.000 1.387 28 M HN 0.489 8.885 8.290 0.367 0.114 0.420 29 D N -0.052 120.594 120.400 0.411 0.000 2.178 29 D HA -0.282 4.678 4.640 0.534 0.000 0.202 29 D C 1.756 178.240 176.300 0.307 0.000 0.974 29 D CA 3.442 57.665 54.000 0.372 0.000 0.841 29 D CB 0.105 41.014 40.800 0.182 0.000 0.953 29 D HN -0.068 8.387 8.370 0.316 0.105 0.478 30 Y N 0.271 120.614 120.300 0.073 0.000 2.200 30 Y HA -0.415 4.127 4.550 -0.014 0.000 0.290 30 Y C 1.847 177.706 175.900 -0.068 0.000 1.137 30 Y CA 3.619 61.685 58.100 -0.057 0.000 1.163 30 Y CB 0.080 38.412 38.460 -0.213 0.000 0.988 30 Y HN -0.479 7.855 8.280 0.285 0.117 0.518 31 H N -1.033 118.006 119.070 -0.053 0.000 2.423 31 H HA -0.283 4.127 4.556 -0.243 0.000 0.297 31 H C 2.653 177.879 175.328 -0.171 0.000 1.075 31 H CA 4.866 60.812 56.048 -0.170 0.000 1.342 31 H CB 0.053 29.719 29.762 -0.159 0.000 1.395 31 H HN -0.430 7.843 8.280 0.131 0.085 0.530 32 F N 0.501 120.476 119.950 0.041 0.000 2.046 32 F HA -0.468 4.067 4.527 0.014 0.000 0.297 32 F C 1.666 177.436 175.800 -0.052 0.000 1.123 32 F CA 4.136 62.138 58.000 0.004 0.000 1.199 32 F CB -0.545 38.467 39.000 0.020 0.000 0.972 32 F HN 0.042 8.436 8.300 0.324 0.101 0.474 33 A N -1.269 121.620 122.820 0.115 0.000 1.877 33 A HA -0.304 4.039 4.320 0.040 0.000 0.216 33 A C 1.872 179.384 177.584 -0.119 0.000 1.186 33 A CA 3.016 55.047 52.037 -0.009 0.000 0.620 33 A CB -0.697 18.283 19.000 -0.033 0.000 0.822 33 A HN 0.064 8.308 8.150 0.156 0.000 0.443 34 L N -2.618 118.434 121.223 -0.286 0.000 2.012 34 L HA -0.341 3.816 4.340 -0.305 0.000 0.210 34 L C 1.375 178.150 176.870 -0.158 0.000 1.073 34 L CA 3.171 57.815 54.840 -0.328 0.000 0.748 34 L CB -0.034 41.683 42.059 -0.570 0.000 0.891 34 L HN 0.131 8.139 8.230 -0.371 0.000 0.431 35 E N -3.619 116.516 120.200 -0.109 0.000 2.442 35 E HA -0.099 4.214 4.350 -0.062 0.000 0.195 35 E C 2.201 178.778 176.600 -0.039 0.000 1.030 35 E CA 1.480 57.841 56.400 -0.065 0.000 0.869 35 E CB 0.231 29.892 29.700 -0.066 0.000 0.857 35 E HN -0.305 7.874 8.360 -0.113 0.113 0.505 36 L N 0.676 121.888 121.223 -0.018 0.000 2.179 36 L HA -0.040 4.308 4.340 0.014 0.000 0.208 36 L C 1.264 178.130 176.870 -0.007 0.000 1.096 36 L CA 2.480 57.326 54.840 0.010 0.000 0.779 36 L CB 0.114 42.203 42.059 0.051 0.000 0.922 36 L HN -0.035 8.042 8.230 -0.021 0.141 0.443 37 Q N -1.551 118.234 119.800 -0.025 0.000 2.515 37 Q HA -0.161 4.170 4.340 -0.015 0.000 0.212 37 Q C 0.691 176.677 176.000 -0.024 0.000 0.970 37 Q CA 1.837 57.624 55.803 -0.026 0.000 0.941 37 Q CB -0.622 28.093 28.738 -0.038 0.000 0.998 37 Q HN -0.351 7.895 8.270 -0.040 0.000 0.518 38 K N -4.241 116.143 120.400 -0.025 0.000 2.358 38 K HA 0.096 4.405 4.320 -0.019 0.000 0.200 38 K C -0.034 176.557 176.600 -0.015 0.000 1.030 38 K CA -0.025 56.250 56.287 -0.021 0.000 1.097 38 K CB 0.519 33.004 32.500 -0.026 0.000 0.862 38 K HN -0.503 7.651 8.250 -0.028 0.079 0.534 39 S N 0.000 115.693 115.700 -0.011 0.000 2.498 39 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 39 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 39 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 39 S HN 0.000 8.129 8.310 -0.011 0.174 0.517