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 1jj8_1_C DATA FIRST_RESID 139 DATA SEQUENCE GRPRAINKHE QEQISRLLEK GHPRQQLAII FGIGVSTLYR YFPASSIKK 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 139 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 139 G C 0.000 174.904 174.900 0.007 0.000 0.946 139 G CA 0.000 45.102 45.100 0.003 0.000 0.502 140 R N 1.472 121.977 120.500 0.009 0.000 2.784 140 R HA 0.457 4.795 4.340 -0.003 0.000 0.266 140 R C -1.569 174.743 176.300 0.020 0.000 1.044 140 R CA -0.579 55.530 56.100 0.015 0.000 1.151 140 R CB 0.310 30.620 30.300 0.017 0.000 1.037 140 R HN 0.419 nan 8.270 nan 0.000 0.478 141 P HA 0.231 nan 4.420 nan 0.000 0.288 141 P C -1.072 176.256 177.300 0.047 0.000 1.267 141 P CA -0.487 62.632 63.100 0.031 0.000 0.815 141 P CB 1.037 32.754 31.700 0.028 0.000 0.989 142 R N 1.059 121.594 120.500 0.060 0.000 2.640 142 R HA 0.157 4.495 4.340 -0.003 0.000 0.270 142 R C 1.284 177.635 176.300 0.085 0.000 1.024 142 R CA 0.206 56.367 56.100 0.103 0.000 1.085 142 R CB 0.234 30.610 30.300 0.126 0.000 0.963 142 R HN 0.584 nan 8.270 nan 0.000 0.426 143 A N 4.099 126.977 122.820 0.096 0.000 2.238 143 A HA 0.120 4.438 4.320 -0.003 0.000 0.208 143 A C 0.700 178.264 177.584 -0.033 0.000 1.177 143 A CA 0.420 52.477 52.037 0.032 0.000 0.804 143 A CB -0.275 18.745 19.000 0.033 0.000 0.823 143 A HN 0.679 nan 8.150 nan 0.000 0.482 144 I N -2.025 118.510 120.570 -0.058 0.000 2.649 144 I HA 0.373 4.541 4.170 -0.003 0.000 0.289 144 I C -1.141 174.949 176.117 -0.046 0.000 1.222 144 I CA -1.204 60.023 61.300 -0.122 0.000 1.046 144 I CB 1.355 39.153 38.000 -0.337 0.000 1.272 144 I HN 0.090 nan 8.210 nan 0.000 0.425 145 N N 4.238 122.932 118.700 -0.009 0.000 2.294 145 N HA 0.333 5.071 4.740 -0.003 0.000 0.248 145 N C 1.035 176.563 175.510 0.031 0.000 1.300 145 N CA 0.142 53.210 53.050 0.031 0.000 0.925 145 N CB 0.326 38.844 38.487 0.052 0.000 1.188 145 N HN 0.747 nan 8.380 nan 0.000 0.512 146 K N -0.862 119.573 120.400 0.059 0.000 2.009 146 K HA -0.218 4.100 4.320 -0.003 0.000 0.210 146 K C 2.007 178.649 176.600 0.070 0.000 1.049 146 K CA 2.033 58.360 56.287 0.066 0.000 0.929 146 K CB -1.949 nan 32.500 nan 0.000 0.714 146 K HN 0.808 nan 8.250 nan 0.000 0.440 147 H N 0.383 119.449 119.070 -0.007 0.000 2.319 147 H HA -0.139 4.414 4.556 -0.003 0.000 0.297 147 H C 2.119 177.416 175.328 -0.051 0.000 1.097 147 H CA 2.210 58.249 56.048 -0.014 0.000 1.285 147 H CB 0.174 29.936 29.762 -0.000 0.000 1.368 147 H HN 0.699 nan 8.280 nan 0.000 0.495 148 E N 0.155 120.256 120.200 -0.166 0.000 2.077 148 E HA -0.177 4.170 4.350 -0.003 0.000 0.193 148 E C 2.566 178.936 176.600 -0.382 0.000 0.989 148 E CA 0.874 57.050 56.400 -0.373 0.000 0.800 148 E CB 0.066 29.585 29.700 -0.301 0.000 0.746 148 E HN 0.618 nan 8.360 nan 0.000 0.452 149 Q N 0.030 119.734 119.800 -0.159 0.000 1.956 149 Q HA -0.247 4.091 4.340 -0.003 0.000 0.208 149 Q C 2.514 178.507 176.000 -0.013 0.000 0.998 149 Q CA 2.209 58.050 55.803 0.064 0.000 0.855 149 Q CB -0.352 28.489 28.738 0.171 0.000 0.928 149 Q HN 0.389 nan 8.270 nan 0.000 0.418 150 E N 1.144 121.328 120.200 -0.026 0.000 2.209 150 E HA -0.274 4.074 4.350 -0.003 0.000 0.196 150 E C 1.594 178.093 176.600 -0.168 0.000 0.993 150 E CA 1.619 57.984 56.400 -0.057 0.000 0.819 150 E CB -0.612 29.078 29.700 -0.016 0.000 0.745 150 E HN 0.499 nan 8.360 nan 0.000 0.477 151 Q N -0.784 118.861 119.800 -0.258 0.000 2.016 151 Q HA -0.031 4.307 4.340 -0.003 0.000 0.200 151 Q C 2.395 178.208 176.000 -0.312 0.000 0.978 151 Q CA 1.412 57.043 55.803 -0.285 0.000 0.833 151 Q CB -0.159 28.333 28.738 -0.409 0.000 0.895 151 Q HN 0.662 nan 8.270 nan 0.000 0.427 152 I N 0.155 120.428 120.570 -0.494 0.000 2.286 152 I HA -0.256 3.912 4.170 -0.003 0.000 0.248 152 I C 2.588 178.320 176.117 -0.641 0.000 1.115 152 I CA 0.957 61.906 61.300 -0.584 0.000 1.392 152 I CB -0.360 37.192 38.000 -0.747 0.000 1.065 152 I HN 0.259 nan 8.210 nan 0.000 0.418 153 S N 0.689 115.950 115.700 -0.731 0.000 2.365 153 S HA -0.217 4.251 4.470 -0.003 0.000 0.225 153 S C 2.486 176.904 174.600 -0.304 0.000 1.039 153 S CA 1.757 59.578 58.200 -0.632 0.000 1.033 153 S CB -0.107 62.923 63.200 -0.282 0.000 0.887 153 S HN 0.325 nan 8.310 nan 0.000 0.447 154 R N 0.562 120.940 120.500 -0.202 0.000 2.092 154 R HA 0.230 4.568 4.340 -0.003 0.000 0.231 154 R C 2.451 178.716 176.300 -0.058 0.000 1.119 154 R CA 1.213 57.253 56.100 -0.100 0.000 0.970 154 R CB -1.467 28.792 30.300 -0.069 0.000 0.864 154 R HN 0.595 nan 8.270 nan 0.000 0.440 155 L N 0.215 121.393 121.223 -0.075 0.000 2.017 155 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 155 L C 2.486 179.404 176.870 0.081 0.000 1.073 155 L CA 1.464 56.343 54.840 0.066 0.000 0.745 155 L CB -0.552 41.461 42.059 -0.076 0.000 0.894 155 L HN 0.190 nan 8.230 nan 0.000 0.432 156 L N -0.206 120.965 121.223 -0.087 0.000 2.261 156 L HA -0.169 4.169 4.340 -0.003 0.000 0.216 156 L C 0.859 177.702 176.870 -0.045 0.000 1.114 156 L CA 0.922 55.713 54.840 -0.083 0.000 0.777 156 L CB -0.231 41.709 42.059 -0.197 0.000 0.910 156 L HN 0.323 nan 8.230 nan 0.000 0.440 157 E N 0.029 120.202 120.200 -0.044 0.000 2.427 157 E HA 0.261 4.609 4.350 -0.003 0.000 0.259 157 E C 0.640 177.226 176.600 -0.023 0.000 1.267 157 E CA 0.189 56.571 56.400 -0.029 0.000 1.425 157 E CB 0.354 30.036 29.700 -0.030 0.000 1.482 157 E HN 0.277 nan 8.360 nan 0.000 0.460 158 K N 0.032 120.411 120.400 -0.035 0.000 2.524 158 K HA 0.256 4.574 4.320 -0.003 0.000 0.181 158 K C 0.877 177.389 176.600 -0.148 0.000 1.665 158 K CA 0.136 56.375 56.287 -0.079 0.000 1.037 158 K CB 0.057 32.522 32.500 -0.059 0.000 1.476 158 K HN 0.455 nan 8.250 nan 0.000 0.583 159 G N 0.928 109.673 108.800 -0.092 0.000 2.141 159 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.242 159 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.242 159 G C -0.090 174.757 174.900 -0.088 0.000 0.982 159 G CA 0.323 45.372 45.100 -0.086 0.000 0.662 159 G HN 0.882 nan 8.290 nan 0.000 0.527 160 H N 2.268 121.316 119.070 -0.037 0.000 2.975 160 H HA 0.343 4.897 4.556 -0.004 0.000 0.303 160 H C -1.606 173.698 175.328 -0.039 0.000 1.023 160 H CA -0.393 55.634 56.048 -0.035 0.000 1.473 160 H CB 0.893 30.633 29.762 -0.037 0.000 1.498 160 H HN 0.197 nan 8.280 nan 0.000 0.549 161 P HA -0.053 nan 4.420 nan 0.000 0.265 161 P C 0.278 177.590 177.300 0.020 0.000 1.193 161 P CA 0.023 63.150 63.100 0.045 0.000 0.765 161 P CB 1.027 32.754 31.700 0.045 0.000 0.823 162 R N 1.872 122.351 120.500 -0.035 0.000 2.120 162 R HA -0.198 4.140 4.340 -0.003 0.000 0.234 162 R C 2.162 178.446 176.300 -0.026 0.000 1.123 162 R CA 1.446 57.494 56.100 -0.087 0.000 0.975 162 R CB -0.347 29.795 30.300 -0.264 0.000 0.866 162 R HN 0.505 nan 8.270 nan 0.000 0.446 163 Q N 1.372 121.176 119.800 0.007 0.000 2.124 163 Q HA -0.221 4.117 4.340 -0.003 0.000 0.202 163 Q C 1.982 177.994 176.000 0.019 0.000 0.977 163 Q CA 1.814 57.633 55.803 0.025 0.000 0.850 163 Q CB -0.112 28.648 28.738 0.037 0.000 0.901 163 Q HN 0.416 nan 8.270 nan 0.000 0.429 164 Q N -0.588 119.223 119.800 0.019 0.000 2.049 164 Q HA -0.088 4.249 4.340 -0.003 0.000 0.198 164 Q C 1.887 177.882 176.000 -0.009 0.000 0.971 164 Q CA 1.288 57.096 55.803 0.007 0.000 0.833 164 Q CB -0.118 28.637 28.738 0.028 0.000 0.896 164 Q HN 0.530 nan 8.270 nan 0.000 0.434 165 L N 0.500 121.731 121.223 0.014 0.000 2.362 165 L HA -0.050 4.287 4.340 -0.003 0.000 0.219 165 L C 2.397 179.360 176.870 0.155 0.000 1.134 165 L CA 0.532 55.429 54.840 0.094 0.000 0.807 165 L CB -0.413 41.704 42.059 0.096 0.000 0.927 165 L HN 0.299 nan 8.230 nan 0.000 0.447 166 A N 0.638 123.500 122.820 0.070 0.000 1.898 166 A HA -0.085 4.233 4.320 -0.003 0.000 0.214 166 A C 2.175 179.791 177.584 0.054 0.000 1.183 166 A CA 0.999 53.078 52.037 0.069 0.000 0.622 166 A CB -0.341 18.685 19.000 0.044 0.000 0.824 166 A HN 0.316 nan 8.150 nan 0.000 0.444 167 I N -0.133 120.446 120.570 0.016 0.000 2.163 167 I HA -0.237 3.931 4.170 -0.003 0.000 0.240 167 I C 2.303 178.383 176.117 -0.063 0.000 1.081 167 I CA 1.346 62.637 61.300 -0.016 0.000 1.353 167 I CB -0.598 37.387 38.000 -0.026 0.000 1.054 167 I HN 0.240 nan 8.210 nan 0.000 0.407 168 I N 0.378 120.868 120.570 -0.133 0.000 2.208 168 I HA -0.298 3.869 4.170 -0.003 0.000 0.245 168 I C 2.099 177.971 176.117 -0.407 0.000 1.097 168 I CA 1.980 63.085 61.300 -0.326 0.000 1.363 168 I CB -0.334 37.340 38.000 -0.543 0.000 1.051 168 I HN 0.133 nan 8.210 nan 0.000 0.413 169 F N 0.337 120.249 119.950 -0.063 0.000 2.749 169 F HA 0.290 4.815 4.527 -0.003 0.000 0.300 169 F C 1.544 177.320 175.800 -0.041 0.000 1.103 169 F CA 0.337 58.302 58.000 -0.058 0.000 1.342 169 F CB 0.196 39.149 39.000 -0.079 0.000 1.098 169 F HN 0.132 nan 8.300 nan 0.000 0.586 170 G N 2.639 111.496 108.800 0.096 0.000 2.324 170 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.292 170 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.292 170 G C -0.204 174.735 174.900 0.066 0.000 1.079 170 G CA 0.386 45.523 45.100 0.061 0.000 1.026 170 G HN 0.543 nan 8.290 nan 0.000 0.506 171 I N -2.724 117.886 120.570 0.068 0.000 2.827 171 I HA 0.823 4.991 4.170 -0.003 0.000 0.298 171 I C 0.527 176.674 176.117 0.051 0.000 1.235 171 I CA -1.009 60.320 61.300 0.048 0.000 1.021 171 I CB 1.813 39.825 38.000 0.019 0.000 1.259 171 I HN 0.410 nan 8.210 nan 0.000 0.427 172 G N 3.000 111.833 108.800 0.056 0.000 2.432 172 G HA2 0.318 4.276 3.960 -0.003 0.000 0.239 172 G HA3 0.318 4.276 3.960 -0.003 0.000 0.239 172 G C 0.754 175.700 174.900 0.077 0.000 1.291 172 G CA -0.328 44.811 45.100 0.066 0.000 0.863 172 G HN 0.615 nan 8.290 nan 0.000 0.560 173 V N 2.272 122.236 119.914 0.083 0.000 2.287 173 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 173 V C 3.225 179.418 176.094 0.165 0.000 1.053 173 V CA 2.706 65.061 62.300 0.092 0.000 1.027 173 V CB -0.729 31.167 31.823 0.123 0.000 0.646 173 V HN 0.968 nan 8.190 nan 0.000 0.447 174 S N -0.274 115.546 115.700 0.200 0.000 2.402 174 S HA -0.275 4.193 4.470 -0.003 0.000 0.233 174 S C 1.867 176.601 174.600 0.223 0.000 1.030 174 S CA 2.170 60.519 58.200 0.248 0.000 1.003 174 S CB -0.942 62.347 63.200 0.148 0.000 0.813 174 S HN 0.596 nan 8.310 nan 0.000 0.477 175 T N 2.447 117.102 114.554 0.168 0.000 2.881 175 T HA 0.152 4.500 4.350 -0.003 0.000 0.270 175 T C 1.607 176.444 174.700 0.228 0.000 1.068 175 T CA 1.208 63.424 62.100 0.192 0.000 1.131 175 T CB -0.371 68.592 68.868 0.158 0.000 0.871 175 T HN 0.353 nan 8.240 nan 0.000 0.479 176 L N -0.788 120.524 121.223 0.149 0.000 2.179 176 L HA 0.016 4.354 4.340 -0.003 0.000 0.208 176 L C 2.165 179.120 176.870 0.142 0.000 1.096 176 L CA 1.188 56.107 54.840 0.132 0.000 0.779 176 L CB -0.422 41.627 42.059 -0.018 0.000 0.922 176 L HN 0.267 nan 8.230 nan 0.000 0.443 177 Y N -0.126 120.264 120.300 0.150 0.000 2.314 177 Y HA -0.179 4.369 4.550 -0.003 0.000 0.293 177 Y C 2.791 178.737 175.900 0.078 0.000 1.129 177 Y CA 1.144 59.313 58.100 0.116 0.000 1.201 177 Y CB -0.284 38.221 38.460 0.076 0.000 0.999 177 Y HN 0.082 nan 8.280 nan 0.000 0.541 178 R N -1.019 119.606 120.500 0.209 0.000 2.057 178 R HA -0.169 4.168 4.340 -0.003 0.000 0.229 178 R C 1.808 178.077 176.300 -0.052 0.000 1.136 178 R CA 1.591 57.728 56.100 0.061 0.000 0.952 178 R CB -0.708 29.601 30.300 0.015 0.000 0.848 178 R HN 0.246 nan 8.270 nan 0.000 0.430 179 Y N -0.624 119.543 120.300 -0.221 0.000 2.145 179 Y HA -0.081 4.468 4.550 -0.002 0.000 0.286 179 Y C 0.411 175.857 175.900 -0.757 0.000 1.145 179 Y CA 1.395 59.145 58.100 -0.584 0.000 1.148 179 Y CB 0.210 38.122 38.460 -0.913 0.000 0.981 179 Y HN -0.016 nan 8.280 nan 0.000 0.507 180 F N 0.078 120.122 119.950 0.157 0.000 2.449 180 F HA 0.393 4.919 4.527 -0.002 0.000 0.329 180 F C -2.512 173.337 175.800 0.081 0.000 1.245 180 F CA -2.901 55.144 58.000 0.075 0.000 1.193 180 F CB 0.155 39.163 39.000 0.013 0.000 1.425 180 F HN -0.243 nan 8.300 nan 0.000 0.544 181 P HA -0.074 nan 4.420 nan 0.000 0.266 181 P C 0.711 178.138 177.300 0.212 0.000 1.186 181 P CA 0.413 63.639 63.100 0.211 0.000 0.767 181 P CB 0.977 32.749 31.700 0.120 0.000 0.820 182 A N 2.441 125.408 122.820 0.245 0.000 2.067 182 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 182 A C 2.083 179.739 177.584 0.119 0.000 1.158 182 A CA 1.925 54.077 52.037 0.191 0.000 0.661 182 A CB -1.465 17.667 19.000 0.220 0.000 0.801 182 A HN 0.604 nan 8.150 nan 0.000 0.452 183 S N 0.109 115.870 115.700 0.102 0.000 2.453 183 S HA -0.083 4.384 4.470 -0.003 0.000 0.231 183 S C 1.638 176.277 174.600 0.065 0.000 1.005 183 S CA 1.331 59.572 58.200 0.068 0.000 0.949 183 S CB -0.567 62.664 63.200 0.053 0.000 0.774 183 S HN 0.900 nan 8.310 nan 0.000 0.510 184 S N -0.583 115.168 115.700 0.084 0.000 2.572 184 S HA 0.438 4.906 4.470 -0.003 0.000 0.228 184 S C 0.963 175.615 174.600 0.086 0.000 0.963 184 S CA -0.452 57.797 58.200 0.081 0.000 0.939 184 S CB -0.323 62.931 63.200 0.091 0.000 0.804 184 S HN 0.488 nan 8.310 nan 0.000 0.480 185 I N 0.536 121.153 120.570 0.079 0.000 4.124 185 I HA 0.242 4.410 4.170 -0.003 0.000 0.311 185 I C 1.653 177.793 176.117 0.039 0.000 1.259 185 I CA 0.057 61.392 61.300 0.058 0.000 1.315 185 I CB 0.341 38.374 38.000 0.056 0.000 1.223 185 I HN 0.075 nan 8.210 nan 0.000 0.441 186 K N 1.823 122.248 120.400 0.043 0.000 2.520 186 K HA -0.124 4.194 4.320 -0.003 0.000 0.197 186 K C 0.797 177.411 176.600 0.024 0.000 1.044 186 K CA 0.731 57.037 56.287 0.031 0.000 0.938 186 K CB -0.508 32.012 32.500 0.034 0.000 0.767 186 K HN 0.276 nan 8.250 nan 0.000 0.481 187 K N 0.000 120.416 120.400 0.027 0.000 2.780 187 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 187 K CA 0.000 56.300 56.287 0.022 0.000 0.838 187 K CB 0.000 nan 32.500 nan 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543