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 3abm_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.583 118.138 114.554 0.002 0.000 2.940 2 T HA 0.980 5.330 4.350 0.000 0.000 0.288 2 T C -0.440 174.261 174.700 0.002 0.000 1.033 2 T CA -0.212 61.889 62.100 0.002 0.000 1.033 2 T CB 1.998 70.867 68.868 0.002 0.000 1.079 2 T HN 1.096 nan 8.240 nan 0.000 0.496 3 A N 1.247 124.069 122.820 0.002 0.000 2.594 3 A HA 0.722 5.042 4.320 0.000 0.000 0.291 3 A C -0.614 176.971 177.584 0.002 0.000 1.105 3 A CA -1.167 50.871 52.037 0.003 0.000 0.694 3 A CB 1.240 20.242 19.000 0.003 0.000 1.291 3 A HN 0.864 nan 8.150 nan 0.000 0.410 4 K N 0.761 121.162 120.400 0.002 0.000 2.219 4 K HA 0.438 4.758 4.320 0.000 0.000 0.258 4 K C -2.227 174.374 176.600 0.002 0.000 1.008 4 K CA -1.090 55.198 56.287 0.002 0.000 0.928 4 K CB 0.013 32.514 32.500 0.002 0.000 0.983 4 K HN 0.478 nan 8.250 nan 0.000 0.484 5 P HA 0.026 nan 4.420 nan 0.000 0.272 5 P C -1.173 176.128 177.300 0.002 0.000 1.230 5 P CA -0.365 62.736 63.100 0.001 0.000 0.788 5 P CB 0.470 32.170 31.700 0.001 0.000 0.949 6 A N 2.179 125.000 122.820 0.002 0.000 2.566 6 A HA -0.069 4.251 4.320 0.000 0.000 0.245 6 A C 1.311 178.896 177.584 0.002 0.000 1.056 6 A CA 0.372 52.410 52.037 0.002 0.000 0.757 6 A CB -0.245 18.756 19.000 0.002 0.000 0.979 6 A HN 0.529 nan 8.150 nan 0.000 0.508 7 K N 0.936 121.337 120.400 0.002 0.000 2.155 7 K HA -0.059 4.261 4.320 0.000 0.000 0.203 7 K C 0.380 176.981 176.600 0.002 0.000 1.052 7 K CA 1.704 57.992 56.287 0.002 0.000 0.948 7 K CB -0.031 32.471 32.500 0.002 0.000 0.728 7 K HN 0.893 nan 8.250 nan 0.000 0.448 8 T N 0.339 114.895 114.554 0.002 0.000 3.418 8 T HA 0.303 4.653 4.350 0.000 0.000 0.315 8 T C -2.789 171.912 174.700 0.002 0.000 1.447 8 T CA -1.831 60.271 62.100 0.002 0.000 1.641 8 T CB 0.937 69.807 68.868 0.003 0.000 0.904 8 T HN -0.190 nan 8.240 nan 0.000 0.640 9 P HA 0.183 nan 4.420 nan 0.000 0.264 9 P C -0.235 177.065 177.300 -0.000 0.000 1.179 9 P CA 0.176 63.276 63.100 0.000 0.000 0.763 9 P CB 0.332 32.032 31.700 -0.001 0.000 0.806 10 T N 1.699 116.252 114.554 -0.001 0.000 2.874 10 T HA 0.318 4.668 4.350 0.000 0.000 0.321 10 T C 0.400 175.098 174.700 -0.004 0.000 1.075 10 T CA -0.605 61.495 62.100 -0.001 0.000 0.966 10 T CB 0.100 68.969 68.868 0.000 0.000 1.001 10 T HN 0.441 nan 8.240 nan 0.000 0.476 11 S N 3.870 119.567 115.700 -0.005 0.000 2.596 11 S HA 0.197 4.667 4.470 0.000 0.000 0.260 11 S C -1.640 172.953 174.600 -0.011 0.000 1.336 11 S CA -1.032 57.163 58.200 -0.007 0.000 0.993 11 S CB 0.379 63.574 63.200 -0.007 0.000 0.923 11 S HN 0.238 nan 8.310 nan 0.000 0.567 12 P HA -0.115 nan 4.420 nan 0.000 0.216 12 P C 1.590 178.877 177.300 -0.021 0.000 1.150 12 P CA 1.050 64.139 63.100 -0.018 0.000 0.843 12 P CB 0.058 31.748 31.700 -0.017 0.000 0.787 13 K N 0.356 120.746 120.400 -0.017 0.000 2.026 13 K HA -0.171 4.149 4.320 0.000 0.000 0.208 13 K C 1.892 178.481 176.600 -0.018 0.000 1.048 13 K CA 1.588 57.864 56.287 -0.018 0.000 0.929 13 K CB -0.515 31.977 32.500 -0.013 0.000 0.713 13 K HN 0.237 nan 8.250 nan 0.000 0.439 14 E N 0.319 120.511 120.200 -0.013 0.000 2.118 14 E HA -0.211 4.139 4.350 0.000 0.000 0.195 14 E C 2.165 178.756 176.600 -0.014 0.000 0.992 14 E CA 1.029 57.423 56.400 -0.010 0.000 0.804 14 E CB -0.002 29.695 29.700 -0.006 0.000 0.741 14 E HN 0.423 nan 8.360 nan 0.000 0.458 15 Q N 0.046 119.834 119.800 -0.020 0.000 2.123 15 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 15 Q C 2.203 178.175 176.000 -0.046 0.000 0.966 15 Q CA 1.087 56.874 55.803 -0.027 0.000 0.845 15 Q CB -0.052 28.670 28.738 -0.027 0.000 0.907 15 Q HN 0.215 nan 8.270 nan 0.000 0.439 16 A N 0.892 123.682 122.820 -0.050 0.000 1.930 16 A HA -0.133 4.187 4.320 0.000 0.000 0.217 16 A C 2.001 179.548 177.584 -0.062 0.000 1.175 16 A CA 0.835 52.829 52.037 -0.071 0.000 0.627 16 A CB -0.492 18.472 19.000 -0.059 0.000 0.815 16 A HN 0.257 nan 8.150 nan 0.000 0.443 17 I N -0.314 120.235 120.570 -0.036 0.000 2.099 17 I HA -0.235 3.935 4.170 0.000 0.000 0.239 17 I C 2.794 178.904 176.117 -0.012 0.000 1.066 17 I CA 1.351 62.639 61.300 -0.021 0.000 1.324 17 I CB -0.916 37.078 38.000 -0.010 0.000 1.037 17 I HN 0.402 nan 8.210 nan 0.000 0.401 18 G N 1.078 109.873 108.800 -0.007 0.000 2.476 18 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 18 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 18 G C 1.632 176.541 174.900 0.016 0.000 1.164 18 G CA 0.785 45.893 45.100 0.013 0.000 0.768 18 G HN 0.206 nan 8.290 nan 0.000 0.560 19 L N 1.285 122.484 121.223 -0.041 0.000 1.970 19 L HA -0.090 4.250 4.340 0.000 0.000 0.212 19 L C 3.103 179.893 176.870 -0.135 0.000 1.071 19 L CA 2.546 57.311 54.840 -0.125 0.000 0.751 19 L CB -0.946 40.953 42.059 -0.267 0.000 0.889 19 L HN 0.229 nan 8.230 nan 0.000 0.432 20 S N -1.216 114.404 115.700 -0.134 0.000 2.372 20 S HA -0.219 4.251 4.470 0.000 0.000 0.227 20 S C 1.982 176.617 174.600 0.058 0.000 1.044 20 S CA 1.600 59.764 58.200 -0.060 0.000 1.050 20 S CB -0.632 62.541 63.200 -0.045 0.000 0.901 20 S HN 0.347 nan 8.310 nan 0.000 0.447 21 V N 1.444 121.395 119.914 0.062 0.000 2.427 21 V HA -0.145 3.975 4.120 0.000 0.000 0.248 21 V C 2.464 178.657 176.094 0.165 0.000 1.051 21 V CA 1.954 64.310 62.300 0.092 0.000 1.048 21 V CB -1.114 30.748 31.823 0.064 0.000 0.666 21 V HN 0.529 nan 8.190 nan 0.000 0.456 22 T N -0.320 114.357 114.554 0.206 0.000 2.701 22 T HA -0.113 4.237 4.350 0.000 0.000 0.263 22 T C 1.717 176.673 174.700 0.427 0.000 1.040 22 T CA 1.519 63.804 62.100 0.309 0.000 1.147 22 T CB -0.390 68.662 68.868 0.307 0.000 0.865 22 T HN 0.396 nan 8.240 nan 0.000 0.426 23 F N 0.916 120.907 119.950 0.069 0.000 2.171 23 F HA -0.014 4.513 4.527 0.000 0.000 0.300 23 F C 2.085 177.957 175.800 0.119 0.000 1.090 23 F CA 0.525 58.552 58.000 0.045 0.000 1.293 23 F CB -0.317 38.681 39.000 -0.002 0.000 1.013 23 F HN 0.076 nan 8.300 nan 0.000 0.486 24 L N -0.415 120.987 121.223 0.300 0.000 2.201 24 L HA -0.180 4.160 4.340 0.000 0.000 0.212 24 L C 2.531 179.509 176.870 0.179 0.000 1.105 24 L CA 1.225 56.184 54.840 0.199 0.000 0.775 24 L CB -0.711 41.428 42.059 0.134 0.000 0.913 24 L HN 0.156 nan 8.230 nan 0.000 0.440 25 S N -0.728 115.095 115.700 0.206 0.000 2.423 25 S HA -0.097 4.373 4.470 0.000 0.000 0.231 25 S C 1.760 176.430 174.600 0.116 0.000 1.014 25 S CA 0.777 59.053 58.200 0.127 0.000 0.965 25 S CB -0.528 62.730 63.200 0.095 0.000 0.785 25 S HN 0.270 nan 8.310 nan 0.000 0.495 26 F N 1.352 121.313 119.950 0.018 0.000 2.270 26 F HA 0.384 4.911 4.527 0.000 0.000 0.295 26 F C 2.076 177.883 175.800 0.012 0.000 1.087 26 F CA 0.502 58.497 58.000 -0.009 0.000 1.365 26 F CB -0.182 38.776 39.000 -0.070 0.000 1.056 26 F HN 0.138 nan 8.300 nan 0.000 0.506 27 L N -0.932 120.428 121.223 0.228 0.000 2.127 27 L HA -0.093 4.247 4.340 0.000 0.000 0.203 27 L C 2.209 179.165 176.870 0.144 0.000 1.080 27 L CA 0.680 55.616 54.840 0.161 0.000 0.768 27 L CB -0.636 41.508 42.059 0.142 0.000 0.924 27 L HN 0.112 nan 8.230 nan 0.000 0.444 28 L N -0.034 121.266 121.223 0.129 0.000 1.994 28 L HA -0.143 4.197 4.340 0.000 0.000 0.208 28 L C -0.009 176.947 176.870 0.143 0.000 1.071 28 L CA 1.548 56.459 54.840 0.118 0.000 0.745 28 L CB -1.970 40.137 42.059 0.079 0.000 0.892 28 L HN 0.186 nan 8.230 nan 0.000 0.431 29 P HA -0.195 nan 4.420 nan 0.000 0.214 29 P C 1.575 179.008 177.300 0.221 0.000 1.163 29 P CA 1.922 65.089 63.100 0.113 0.000 0.889 29 P CB -0.036 31.686 31.700 0.035 0.000 0.790 30 A N -0.283 122.640 122.820 0.172 0.000 1.908 30 A HA -0.143 4.177 4.320 0.000 0.000 0.218 30 A C 2.504 180.223 177.584 0.224 0.000 1.181 30 A CA 2.235 54.382 52.037 0.183 0.000 0.627 30 A CB -1.953 17.131 19.000 0.139 0.000 0.818 30 A HN 0.289 nan 8.150 nan 0.000 0.445 31 G N -1.857 107.073 108.800 0.217 0.000 2.440 31 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 31 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 31 G C 1.418 176.496 174.900 0.298 0.000 1.154 31 G CA 1.123 46.354 45.100 0.218 0.000 0.767 31 G HN 0.713 nan 8.290 nan 0.000 0.552 32 W N 0.823 122.217 121.300 0.156 0.000 2.407 32 W HA -0.021 4.639 4.660 -0.000 0.000 0.305 32 W C 2.512 179.280 176.519 0.416 0.000 1.196 32 W CA 1.549 59.048 57.345 0.257 0.000 1.311 32 W CB -0.276 29.283 29.460 0.166 0.000 1.135 32 W HN 0.026 nan 8.180 nan 0.000 0.514 33 V N 0.986 121.267 119.914 0.611 0.000 2.252 33 V HA -0.353 3.767 4.120 0.000 0.000 0.249 33 V C 2.258 178.528 176.094 0.294 0.000 1.056 33 V CA 1.928 64.511 62.300 0.472 0.000 1.022 33 V CB -1.322 30.747 31.823 0.410 0.000 0.641 33 V HN 0.151 nan 8.190 nan 0.000 0.445 34 L N -1.194 120.160 121.223 0.219 0.000 2.046 34 L HA -0.162 4.178 4.340 0.000 0.000 0.208 34 L C 2.276 179.152 176.870 0.010 0.000 1.077 34 L CA 1.857 56.764 54.840 0.113 0.000 0.747 34 L CB -1.212 40.913 42.059 0.109 0.000 0.896 34 L HN 0.476 nan 8.230 nan 0.000 0.432 35 Y N -0.494 119.724 120.300 -0.136 0.000 2.315 35 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 35 Y C 2.018 177.564 175.900 -0.591 0.000 1.154 35 Y CA 1.794 59.697 58.100 -0.329 0.000 1.229 35 Y CB -0.111 38.140 38.460 -0.349 0.000 0.980 35 Y HN 0.372 nan 8.280 nan 0.000 0.540 36 H N -1.038 117.816 119.070 -0.360 0.000 2.549 36 H HA 0.142 4.698 4.556 0.000 0.000 0.279 36 H C 1.864 176.568 175.328 -1.040 0.000 1.018 36 H CA 0.135 55.725 56.048 -0.763 0.000 1.175 36 H CB 0.086 29.193 29.762 -1.092 0.000 1.485 36 H HN 0.313 nan 8.280 nan 0.000 0.543 37 L N 0.229 121.158 121.223 -0.491 0.000 2.081 37 L HA -0.237 4.103 4.340 0.000 0.000 0.212 37 L C 1.919 178.653 176.870 -0.227 0.000 1.080 37 L CA 1.434 56.122 54.840 -0.253 0.000 0.754 37 L CB -0.052 41.970 42.059 -0.062 0.000 0.893 37 L HN 0.351 nan 8.230 nan 0.000 0.433 38 D N -0.293 119.953 120.400 -0.256 0.000 2.117 38 D HA -0.151 4.489 4.640 0.000 0.000 0.198 38 D C 1.840 178.049 176.300 -0.152 0.000 0.982 38 D CA 0.907 54.805 54.000 -0.171 0.000 0.828 38 D CB -0.049 40.645 40.800 -0.176 0.000 0.967 38 D HN 0.284 nan 8.370 nan 0.000 0.464 39 N N -0.480 118.073 118.700 -0.245 0.000 2.309 39 N HA -0.149 4.591 4.740 0.000 0.000 0.182 39 N C 1.787 177.255 175.510 -0.071 0.000 1.018 39 N CA 0.681 53.623 53.050 -0.182 0.000 0.876 39 N CB -0.556 37.800 38.487 -0.219 0.000 0.972 39 N HN 0.506 nan 8.380 nan 0.000 0.434 40 Y N 1.393 121.679 120.300 -0.023 0.000 2.184 40 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 40 Y C 2.284 178.177 175.900 -0.011 0.000 1.129 40 Y CA 0.489 58.580 58.100 -0.015 0.000 1.144 40 Y CB -0.039 38.414 38.460 -0.012 0.000 0.995 40 Y HN -0.051 nan 8.280 nan 0.000 0.513 41 K N 0.722 121.198 120.400 0.126 0.000 1.970 41 K HA -0.188 4.132 4.320 0.000 0.000 0.225 41 K C 0.885 177.512 176.600 0.045 0.000 1.045 41 K CA 1.284 57.613 56.287 0.069 0.000 1.002 41 K CB -0.247 32.273 32.500 0.033 0.000 0.743 41 K HN -0.208 nan 8.250 nan 0.000 0.445 42 K N 1.435 121.848 120.400 0.021 0.000 2.183 42 K HA 0.192 4.512 4.320 0.000 0.000 0.272 42 K C -1.388 175.225 176.600 0.022 0.000 1.113 42 K CA 0.170 56.467 56.287 0.017 0.000 0.949 42 K CB 0.391 32.894 32.500 0.004 0.000 1.365 42 K HN 0.214 nan 8.250 nan 0.000 0.420 43 S N 0.000 115.722 115.700 0.036 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.225 58.200 0.042 0.000 1.107 43 S CB 0.000 63.239 63.200 0.064 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517