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 2jtu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXSFcKADEK XcEYHADccN ccLSGIcAXS TNWILPGc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.936 3.960 -0.041 0.000 0.244 1 G C 0.000 174.858 174.900 -0.070 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 4 F N 1.084 121.037 119.950 0.005 0.000 2.181 4 F HA 0.182 4.713 4.527 0.007 0.000 0.285 4 F C 1.393 177.196 175.800 0.006 0.000 1.134 4 F CA -0.073 57.930 58.000 0.006 0.000 1.139 4 F CB 0.295 39.299 39.000 0.006 0.000 1.614 4 F HN 0.030 8.157 8.300 -0.289 0.000 0.519 5 c N -1.855 116.893 118.600 0.246 0.000 2.426 5 c HA 0.124 4.753 4.570 0.097 0.000 0.436 5 c C 0.685 174.831 174.090 0.095 0.000 1.380 5 c CA 0.294 56.697 56.329 0.122 0.000 2.446 5 c CB 0.929 43.494 42.510 0.092 0.000 2.794 5 c HN 0.380 8.782 8.230 0.286 0.000 0.559 6 K N 0.297 120.746 120.400 0.081 0.000 2.167 6 K HA 0.126 4.470 4.320 0.039 0.000 0.214 6 K C -0.184 176.442 176.600 0.043 0.000 1.024 6 K CA 0.574 56.886 56.287 0.042 0.000 0.951 6 K CB 0.614 33.121 32.500 0.012 0.000 0.907 6 K HN -0.053 8.249 8.250 0.087 0.000 0.459 7 A N -1.980 120.845 122.820 0.008 0.000 2.550 7 A HA 0.081 4.449 4.320 0.080 0.000 0.295 7 A C -2.509 174.991 177.584 -0.140 0.000 1.001 7 A CA -0.387 51.649 52.037 -0.001 0.000 0.660 7 A CB 1.340 20.337 19.000 -0.004 0.000 1.308 7 A HN -0.097 8.033 8.150 -0.034 0.000 0.426 8 D N -0.600 119.721 120.400 -0.133 0.000 2.299 8 D HA 0.257 4.843 4.640 -0.402 -0.187 0.243 8 D C -0.075 176.156 176.300 -0.115 0.000 0.982 8 D CA -0.901 52.936 54.000 -0.271 0.000 0.924 8 D CB 2.425 43.038 40.800 -0.311 0.000 1.238 8 D HN -0.116 8.255 8.370 0.002 0.000 0.484 9 E N -2.471 117.657 120.200 -0.120 0.000 3.799 9 E HA -0.570 3.741 4.350 -0.066 0.000 0.320 9 E C -1.233 175.331 176.600 -0.061 0.000 0.760 9 E CA 1.786 58.146 56.400 -0.066 0.000 1.153 9 E CB -0.005 29.679 29.700 -0.028 0.000 1.589 9 E HN 0.306 8.473 8.360 -0.170 0.091 0.448 13 E N -0.697 119.389 120.200 -0.189 0.000 2.354 13 E HA -0.038 4.106 4.350 -0.342 0.000 0.203 13 E C -0.850 175.439 176.600 -0.518 0.000 0.841 13 E CA 0.214 56.386 56.400 -0.380 0.000 1.046 13 E CB 0.544 29.973 29.700 -0.452 0.000 1.040 13 E HN 0.067 8.370 8.360 -0.095 0.000 0.504 14 Y N -0.018 120.213 120.300 -0.115 0.000 2.326 14 Y HA 0.133 4.669 4.550 -0.023 0.000 0.337 14 Y C 0.791 176.633 175.900 -0.096 0.000 1.023 14 Y CA -0.793 57.267 58.100 -0.066 0.000 1.143 14 Y CB 0.496 38.946 38.460 -0.017 0.000 1.183 14 Y HN -0.317 7.979 8.280 0.026 0.000 0.485 15 H N 5.280 124.402 119.070 0.086 0.000 2.457 15 H HA -0.358 4.196 4.556 -0.004 0.000 0.297 15 H C 0.921 176.274 175.328 0.042 0.000 1.092 15 H CA 3.483 59.548 56.048 0.029 0.000 1.309 15 H CB -0.022 29.744 29.762 0.008 0.000 1.382 15 H HN 0.652 9.096 8.280 0.274 0.000 0.535 16 A N -2.135 120.800 122.820 0.192 0.000 1.917 16 A HA -0.278 4.095 4.320 0.088 0.000 0.219 16 A C 1.487 179.110 177.584 0.065 0.000 1.182 16 A CA 2.228 54.327 52.037 0.103 0.000 0.633 16 A CB -0.563 18.482 19.000 0.074 0.000 0.819 16 A HN -0.170 8.100 8.150 0.252 0.032 0.448 17 D N -1.865 118.574 120.400 0.065 0.000 2.977 17 D HA -0.024 4.631 4.640 0.025 0.000 0.241 17 D C -1.862 174.445 176.300 0.012 0.000 1.206 17 D CA 0.840 54.859 54.000 0.033 0.000 0.902 17 D CB -1.576 39.246 40.800 0.037 0.000 1.131 17 D HN -0.534 7.886 8.370 0.100 0.009 0.447 18 c N -1.916 116.695 118.600 0.018 0.000 3.259 18 c HA 0.103 4.667 4.570 -0.009 0.000 0.451 18 c C -0.165 173.937 174.090 0.021 0.000 0.923 18 c CA -0.714 55.612 56.329 -0.005 0.000 1.168 18 c CB 0.828 43.308 42.510 -0.049 0.000 1.590 18 c HN -0.198 7.947 8.230 0.035 0.106 0.644 19 c N 3.559 122.183 118.600 0.041 0.000 2.425 19 c HA -0.193 4.410 4.570 0.055 0.000 0.277 19 c C 0.927 175.052 174.090 0.059 0.000 1.280 19 c CA 1.596 57.964 56.329 0.066 0.000 1.744 19 c CB -0.666 41.909 42.510 0.108 0.000 1.989 19 c HN 0.446 8.706 8.230 0.050 0.000 0.491 20 N N -0.581 118.139 118.700 0.033 0.000 2.185 20 N HA 0.035 4.807 4.740 0.053 0.000 0.243 20 N C -1.209 174.308 175.510 0.012 0.000 1.276 20 N CA -0.088 52.971 53.050 0.016 0.000 0.941 20 N CB 0.499 38.948 38.487 -0.064 0.000 1.129 20 N HN -0.539 7.828 8.380 -0.001 0.013 0.417 21 c N -0.403 118.195 118.600 -0.003 0.000 2.432 21 c HA 0.346 5.018 4.570 0.171 0.000 0.334 21 c C -0.969 173.173 174.090 0.087 0.000 1.155 21 c CA -0.292 56.100 56.329 0.104 0.000 1.335 21 c CB 0.488 43.033 42.510 0.059 0.000 1.964 21 c HN -0.011 8.186 8.230 -0.055 0.000 0.444 22 c N 10.301 128.940 118.600 0.064 0.000 2.645 22 c HA 0.252 4.859 4.570 -0.168 -0.138 0.451 22 c C -0.218 173.649 174.090 -0.371 0.000 1.018 22 c CA 0.097 56.285 56.329 -0.235 0.000 1.180 22 c CB -2.988 39.309 42.510 -0.356 0.000 1.563 22 c HN 0.514 8.850 8.230 0.177 0.000 0.551 23 L N 5.100 126.268 121.223 -0.093 0.000 2.505 23 L HA 0.129 4.567 4.340 0.164 0.000 0.226 23 L C 0.513 177.327 176.870 -0.094 0.000 1.211 23 L CA -0.797 54.037 54.840 -0.010 0.000 0.828 23 L CB 1.080 43.134 42.059 -0.008 0.000 1.331 23 L HN -0.128 8.033 8.230 -0.062 0.031 0.513 24 S N 1.836 117.501 115.700 -0.059 0.000 3.337 24 S HA -0.433 4.001 4.470 -0.060 0.000 0.176 24 S C 0.146 174.691 174.600 -0.091 0.000 0.401 24 S CA 1.863 60.023 58.200 -0.067 0.000 1.377 24 S CB -1.477 61.695 63.200 -0.047 0.000 0.712 24 S HN 0.432 8.727 8.310 -0.026 0.000 0.262 25 G N -1.774 106.946 108.800 -0.133 0.000 2.249 25 G HA2 -0.444 3.658 3.960 -0.168 0.000 0.273 25 G HA3 -0.444 3.452 3.960 -0.107 0.000 0.273 25 G C -1.269 173.559 174.900 -0.120 0.000 1.036 25 G CA 0.455 45.474 45.100 -0.134 0.000 0.824 25 G HN 0.288 8.469 8.290 -0.163 0.011 0.504 26 I N -6.484 114.005 120.570 -0.134 0.000 2.841 26 I HA 0.208 4.444 4.170 -0.105 -0.129 0.298 26 I C -1.481 174.553 176.117 -0.139 0.000 1.304 26 I CA -2.360 58.871 61.300 -0.116 0.000 1.019 26 I CB 3.433 41.380 38.000 -0.088 0.000 1.282 26 I HN 0.255 8.261 8.210 -0.159 0.109 0.432 27 c N 5.012 123.526 118.600 -0.143 0.000 2.252 27 c HA 0.068 4.538 4.570 -0.167 0.000 0.342 27 c C -1.457 172.496 174.090 -0.229 0.000 1.110 27 c CA 0.427 56.647 56.329 -0.181 0.000 1.581 27 c CB -2.737 39.663 42.510 -0.184 0.000 2.087 27 c HN 0.586 8.636 8.230 -0.127 0.104 0.500 31 T N 6.231 120.669 114.554 -0.194 0.000 4.098 31 T HA 0.060 4.266 4.350 -0.240 0.000 0.291 31 T C -1.230 172.998 174.700 -0.786 0.000 1.440 31 T CA 0.241 62.145 62.100 -0.327 0.000 1.164 31 T CB -1.077 67.693 68.868 -0.164 0.000 1.313 31 T HN 0.167 8.315 8.240 -0.153 0.000 0.951 32 N N 1.806 119.888 118.700 -1.030 0.000 2.927 32 N HA 0.028 3.530 4.740 -2.064 0.000 0.248 32 N C -2.187 172.686 175.510 -1.061 0.000 1.443 32 N CA -0.567 51.645 53.050 -1.397 0.000 0.870 32 N CB 0.853 38.973 38.487 -0.612 0.000 1.444 32 N HN -0.427 7.503 8.380 -0.659 0.054 0.519 33 W N -2.214 119.088 121.300 0.003 0.000 5.029 33 W HA 0.339 5.000 4.660 0.003 0.000 0.184 33 W C -0.063 176.456 176.519 -0.000 0.000 1.092 33 W CA -0.087 57.260 57.345 0.002 0.000 2.098 33 W CB -0.295 29.166 29.460 0.003 0.000 0.777 33 W HN -0.162 7.384 8.180 -1.058 0.000 1.010 34 I N -0.013 120.698 120.570 0.234 0.000 3.035 34 I HA 0.006 4.240 4.170 0.106 0.000 0.271 34 I C 0.698 176.831 176.117 0.027 0.000 1.190 34 I CA 0.489 61.863 61.300 0.124 0.000 1.472 34 I CB 0.504 38.600 38.000 0.161 0.000 1.116 34 I HN -0.584 7.852 8.210 0.376 0.000 0.443 35 L N 1.916 123.117 121.223 -0.037 0.000 2.397 35 L HA 0.149 4.467 4.340 -0.037 0.000 0.271 35 L C -1.942 174.868 176.870 -0.100 0.000 1.148 35 L CA -1.867 52.930 54.840 -0.072 0.000 0.825 35 L CB 0.302 42.295 42.059 -0.110 0.000 1.117 35 L HN -0.643 7.546 8.230 -0.069 0.000 0.456 36 P HA 0.134 4.505 4.420 -0.082 0.000 0.272 36 P C -0.690 176.527 177.300 -0.138 0.000 1.230 36 P CA -0.653 62.390 63.100 -0.095 0.000 0.788 36 P CB 1.213 32.864 31.700 -0.081 0.000 0.949 37 G N -0.034 108.676 108.800 -0.150 0.000 2.756 37 G HA2 0.174 4.028 3.960 -0.176 0.000 0.203 37 G HA3 0.174 4.046 3.960 -0.147 0.000 0.203 37 G C -0.950 173.749 174.900 -0.335 0.000 2.015 37 G CA -0.485 44.502 45.100 -0.188 0.000 0.835 37 G HN 0.115 8.332 8.290 -0.122 0.000 0.648 38 c N 0.000 118.433 118.600 -0.278 0.000 0.000 38 c HA 0.000 4.330 4.570 -0.400 0.000 0.000 38 c CA 0.000 56.120 56.329 -0.349 0.000 0.000 38 c CB 0.000 42.179 42.510 -0.552 0.000 0.000 38 c HN 0.000 8.127 8.230 -0.171 0.000 0.000