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 1jkr_1_C DATA FIRST_RESID 139 DATA SEQUENCE GRPRAINKHE QEQISRLLEK GHPRQQLAII FGIGVSTLYR YFPASS 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 3.960 3.960 0.000 0.000 0.244 139 G C 0.000 174.907 174.900 0.011 0.000 0.946 139 G CA 0.000 45.105 45.100 0.008 0.000 0.502 140 R N 2.819 123.327 120.500 0.013 0.000 2.442 140 R HA 0.469 4.809 4.340 0.000 0.000 0.291 140 R C -1.674 174.640 176.300 0.023 0.000 1.069 140 R CA -0.780 55.331 56.100 0.018 0.000 1.022 140 R CB 0.426 30.737 30.300 0.019 0.000 0.976 140 R HN 0.247 nan 8.270 nan 0.000 0.443 141 P HA 0.079 nan 4.420 nan 0.000 0.272 141 P C -0.859 176.469 177.300 0.047 0.000 1.230 141 P CA -0.139 62.980 63.100 0.032 0.000 0.788 141 P CB 0.693 32.410 31.700 0.028 0.000 0.949 142 R N 0.129 120.667 120.500 0.064 0.000 2.582 142 R HA 0.314 4.655 4.340 0.000 0.000 0.271 142 R C 1.519 177.868 176.300 0.082 0.000 1.078 142 R CA -0.029 56.134 56.100 0.104 0.000 1.127 142 R CB 0.467 30.855 30.300 0.148 0.000 1.038 142 R HN 0.576 nan 8.270 nan 0.000 0.500 143 A N 3.265 126.127 122.820 0.069 0.000 1.930 143 A HA -0.029 4.291 4.320 0.000 0.000 0.217 143 A C 0.891 178.472 177.584 -0.005 0.000 1.175 143 A CA 1.110 53.146 52.037 -0.003 0.000 0.627 143 A CB -0.227 18.727 19.000 -0.077 0.000 0.815 143 A HN 0.575 nan 8.150 nan 0.000 0.443 144 I N -1.672 118.889 120.570 -0.014 0.000 2.607 144 I HA 0.397 4.567 4.170 0.000 0.000 0.290 144 I C -0.440 175.761 176.117 0.140 0.000 1.129 144 I CA -1.255 60.074 61.300 0.048 0.000 1.042 144 I CB 0.568 38.563 38.000 -0.008 0.000 1.242 144 I HN 0.309 nan 8.210 nan 0.000 0.421 145 N N 6.461 125.237 118.700 0.127 0.000 2.174 145 N HA 0.005 4.745 4.740 0.000 0.000 0.255 145 N C 0.776 176.374 175.510 0.147 0.000 1.279 145 N CA 0.463 53.586 53.050 0.122 0.000 0.935 145 N CB 0.187 38.725 38.487 0.084 0.000 1.013 145 N HN 0.673 nan 8.380 nan 0.000 0.427 146 K N -2.434 118.034 120.400 0.113 0.000 2.286 146 K HA 0.141 4.462 4.320 0.000 0.000 0.203 146 K C 2.546 179.214 176.600 0.113 0.000 1.078 146 K CA 1.266 57.622 56.287 0.114 0.000 0.957 146 K CB -0.970 31.576 32.500 0.077 0.000 1.018 146 K HN 0.534 nan 8.250 nan 0.000 0.484 147 H N 1.520 120.643 119.070 0.089 0.000 2.268 147 H HA -0.230 4.326 4.556 0.000 0.000 0.288 147 H C 1.691 177.083 175.328 0.106 0.000 1.088 147 H CA 2.681 58.775 56.048 0.077 0.000 1.182 147 H CB -1.371 28.426 29.762 0.059 0.000 1.348 147 H HN 0.575 nan 8.280 nan 0.000 0.499 148 E N 0.525 120.811 120.200 0.144 0.000 2.268 148 E HA -0.204 4.146 4.350 0.000 0.000 0.195 148 E C 2.273 178.996 176.600 0.206 0.000 0.995 148 E CA 1.103 57.643 56.400 0.233 0.000 0.836 148 E CB -0.297 29.615 29.700 0.355 0.000 0.763 148 E HN 0.836 nan 8.360 nan 0.000 0.491 149 Q N 1.157 121.084 119.800 0.211 0.000 2.124 149 Q HA -0.215 4.126 4.340 0.000 0.000 0.202 149 Q C 2.161 178.345 176.000 0.307 0.000 0.977 149 Q CA 2.489 58.485 55.803 0.321 0.000 0.850 149 Q CB -0.078 28.844 28.738 0.306 0.000 0.901 149 Q HN 0.460 nan 8.270 nan 0.000 0.429 150 E N 0.683 120.981 120.200 0.164 0.000 2.166 150 E HA -0.117 4.233 4.350 0.000 0.000 0.192 150 E C 1.631 178.231 176.600 -0.001 0.000 0.967 150 E CA 0.618 57.069 56.400 0.084 0.000 0.840 150 E CB -0.662 29.082 29.700 0.073 0.000 0.795 150 E HN 0.639 nan 8.360 nan 0.000 0.470 151 Q N -0.162 119.657 119.800 0.031 0.000 2.062 151 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 151 Q C 2.309 178.260 176.000 -0.081 0.000 0.996 151 Q CA 2.243 58.053 55.803 0.013 0.000 0.859 151 Q CB -0.356 28.441 28.738 0.099 0.000 0.920 151 Q HN 0.618 nan 8.270 nan 0.000 0.415 152 I N 0.250 120.741 120.570 -0.131 0.000 2.099 152 I HA -0.324 3.846 4.170 0.000 0.000 0.239 152 I C 2.755 178.549 176.117 -0.539 0.000 1.066 152 I CA 1.393 62.460 61.300 -0.389 0.000 1.324 152 I CB -0.517 37.198 38.000 -0.475 0.000 1.037 152 I HN 0.336 nan 8.210 nan 0.000 0.401 153 S N 0.761 116.070 115.700 -0.651 0.000 2.380 153 S HA -0.341 4.129 4.470 0.000 0.000 0.229 153 S C 2.320 176.701 174.600 -0.365 0.000 1.050 153 S CA 2.113 59.874 58.200 -0.731 0.000 1.100 153 S CB -0.464 62.535 63.200 -0.334 0.000 0.984 153 S HN 0.332 nan 8.310 nan 0.000 0.434 154 R N 0.142 120.517 120.500 -0.209 0.000 2.139 154 R HA -0.078 4.262 4.340 0.000 0.000 0.243 154 R C 2.387 178.606 176.300 -0.136 0.000 1.145 154 R CA 1.635 57.659 56.100 -0.126 0.000 0.976 154 R CB -0.423 29.832 30.300 -0.075 0.000 0.866 154 R HN 0.520 nan 8.270 nan 0.000 0.449 155 L N 0.381 121.477 121.223 -0.212 0.000 2.056 155 L HA -0.166 4.174 4.340 0.000 0.000 0.207 155 L C 2.404 179.206 176.870 -0.115 0.000 1.078 155 L CA 0.990 55.677 54.840 -0.254 0.000 0.749 155 L CB -0.291 41.505 42.059 -0.438 0.000 0.901 155 L HN 0.255 nan 8.230 nan 0.000 0.433 156 L N 0.019 121.122 121.223 -0.200 0.000 2.127 156 L HA -0.236 4.104 4.340 0.000 0.000 0.211 156 L C 3.104 179.946 176.870 -0.047 0.000 1.089 156 L CA 1.669 56.433 54.840 -0.126 0.000 0.757 156 L CB -1.110 40.799 42.059 -0.251 0.000 0.899 156 L HN 0.399 nan 8.230 nan 0.000 0.434 157 E N 0.910 121.072 120.200 -0.063 0.000 2.153 157 E HA -0.204 4.147 4.350 0.000 0.000 0.194 157 E C 2.206 178.810 176.600 0.007 0.000 0.988 157 E CA 1.578 57.960 56.400 -0.029 0.000 0.811 157 E CB -0.734 28.944 29.700 -0.036 0.000 0.746 157 E HN 0.587 nan 8.360 nan 0.000 0.466 158 K N 0.003 120.435 120.400 0.054 0.000 2.522 158 K HA 0.471 4.791 4.320 0.000 0.000 0.194 158 K C 1.429 178.049 176.600 0.033 0.000 1.026 158 K CA 0.714 57.048 56.287 0.078 0.000 1.119 158 K CB -1.243 31.352 32.500 0.157 0.000 0.856 158 K HN 1.590 nan 8.250 nan 0.000 0.513 159 G N 1.732 110.545 108.800 0.022 0.000 2.473 159 G HA2 -0.174 3.786 3.960 0.000 0.000 0.289 159 G HA3 -0.174 3.786 3.960 0.000 0.000 0.289 159 G C -0.544 174.255 174.900 -0.168 0.000 1.084 159 G CA 0.190 45.255 45.100 -0.058 0.000 1.215 159 G HN 0.810 nan 8.290 nan 0.000 0.527 160 H N 0.638 119.668 119.070 -0.068 0.000 2.569 160 H HA 0.624 5.181 4.556 0.002 0.000 0.357 160 H C -1.920 173.363 175.328 -0.074 0.000 1.153 160 H CA -1.478 54.531 56.048 -0.066 0.000 1.193 160 H CB 2.070 31.782 29.762 -0.082 0.000 1.602 160 H HN 0.249 nan 8.280 nan 0.000 0.523 161 P HA 0.145 nan 4.420 nan 0.000 0.282 161 P C 0.188 177.477 177.300 -0.018 0.000 1.274 161 P CA -0.349 62.755 63.100 0.007 0.000 0.770 161 P CB 1.380 33.087 31.700 0.011 0.000 0.867 162 R N 1.723 122.178 120.500 -0.075 0.000 2.119 162 R HA -0.196 4.144 4.340 0.000 0.000 0.246 162 R C 2.105 178.367 176.300 -0.064 0.000 1.146 162 R CA 1.392 57.405 56.100 -0.145 0.000 0.962 162 R CB -0.398 29.703 30.300 -0.331 0.000 0.863 162 R HN 0.514 nan 8.270 nan 0.000 0.442 163 Q N 0.834 120.633 119.800 -0.003 0.000 2.197 163 Q HA -0.250 4.090 4.340 0.000 0.000 0.211 163 Q C 1.990 178.003 176.000 0.022 0.000 0.993 163 Q CA 1.834 57.654 55.803 0.029 0.000 0.883 163 Q CB -0.130 28.634 28.738 0.043 0.000 0.916 163 Q HN 0.564 nan 8.270 nan 0.000 0.418 164 Q N -0.945 118.867 119.800 0.020 0.000 2.089 164 Q HA -0.044 4.296 4.340 0.000 0.000 0.195 164 Q C 2.142 178.168 176.000 0.042 0.000 0.963 164 Q CA 0.295 56.121 55.803 0.038 0.000 0.834 164 Q CB 0.002 28.772 28.738 0.053 0.000 0.906 164 Q HN 0.166 nan 8.270 nan 0.000 0.452 165 L N 1.000 122.223 121.223 0.001 0.000 2.021 165 L HA -0.252 4.088 4.340 0.000 0.000 0.215 165 L C 2.316 179.172 176.870 -0.024 0.000 1.074 165 L CA 2.144 56.950 54.840 -0.057 0.000 0.760 165 L CB -1.069 40.851 42.059 -0.232 0.000 0.889 165 L HN 0.204 nan 8.230 nan 0.000 0.433 166 A N -0.521 122.275 122.820 -0.039 0.000 1.908 166 A HA -0.214 4.106 4.320 0.000 0.000 0.218 166 A C 2.245 179.865 177.584 0.060 0.000 1.181 166 A CA 2.155 54.188 52.037 -0.006 0.000 0.627 166 A CB -0.816 18.178 19.000 -0.010 0.000 0.818 166 A HN 0.473 nan 8.150 nan 0.000 0.445 167 I N -0.436 120.171 120.570 0.062 0.000 2.353 167 I HA -0.195 3.975 4.170 0.000 0.000 0.248 167 I C 2.193 178.363 176.117 0.089 0.000 1.119 167 I CA 1.019 62.358 61.300 0.065 0.000 1.417 167 I CB -0.428 37.602 38.000 0.050 0.000 1.078 167 I HN 0.286 nan 8.210 nan 0.000 0.421 168 I N 0.300 120.953 120.570 0.139 0.000 2.133 168 I HA -0.249 3.921 4.170 0.000 0.000 0.238 168 I C 1.950 178.137 176.117 0.117 0.000 1.074 168 I CA 1.641 63.022 61.300 0.134 0.000 1.342 168 I CB -0.484 37.652 38.000 0.225 0.000 1.053 168 I HN 0.034 nan 8.210 nan 0.000 0.404 169 F N 1.632 121.564 119.950 -0.030 0.000 2.771 169 F HA 0.153 4.682 4.527 0.002 0.000 0.299 169 F C 1.822 177.604 175.800 -0.031 0.000 1.177 169 F CA 0.578 58.558 58.000 -0.034 0.000 1.450 169 F CB -0.993 37.980 39.000 -0.045 0.000 1.114 169 F HN 0.235 nan 8.300 nan 0.000 0.587 170 G N 1.879 110.757 108.800 0.130 0.000 2.305 170 G HA2 -0.311 3.650 3.960 0.000 0.000 0.287 170 G HA3 -0.311 3.650 3.960 0.000 0.000 0.287 170 G C 0.189 175.123 174.900 0.057 0.000 1.036 170 G CA 0.681 45.821 45.100 0.067 0.000 0.887 170 G HN 0.573 nan 8.290 nan 0.000 0.505 171 I N -3.175 117.430 120.570 0.060 0.000 2.892 171 I HA 0.885 5.055 4.170 0.000 0.000 0.306 171 I C 0.674 176.797 176.117 0.010 0.000 1.078 171 I CA -1.092 60.220 61.300 0.020 0.000 1.032 171 I CB 1.864 39.857 38.000 -0.011 0.000 1.229 171 I HN 0.196 nan 8.210 nan 0.000 0.435 172 G N 2.335 111.138 108.800 0.006 0.000 2.491 172 G HA2 0.335 4.296 3.960 0.000 0.000 0.242 172 G HA3 0.335 4.296 3.960 0.000 0.000 0.242 172 G C 0.701 175.616 174.900 0.025 0.000 1.266 172 G CA -0.497 44.616 45.100 0.021 0.000 0.844 172 G HN 0.611 nan 8.290 nan 0.000 0.571 173 V N 1.875 121.823 119.914 0.057 0.000 2.490 173 V HA -0.201 3.919 4.120 0.000 0.000 0.250 173 V C 2.943 179.141 176.094 0.174 0.000 1.061 173 V CA 2.369 64.726 62.300 0.095 0.000 1.064 173 V CB -0.490 31.426 31.823 0.155 0.000 0.670 173 V HN 0.797 nan 8.190 nan 0.000 0.461 174 S N -0.297 115.493 115.700 0.150 0.000 2.399 174 S HA -0.213 4.257 4.470 0.000 0.000 0.231 174 S C 1.960 176.642 174.600 0.138 0.000 1.022 174 S CA 1.773 60.071 58.200 0.163 0.000 0.983 174 S CB -0.626 62.628 63.200 0.090 0.000 0.803 174 S HN 0.644 nan 8.310 nan 0.000 0.480 175 T N 3.167 117.762 114.554 0.070 0.000 2.737 175 T HA 0.085 4.435 4.350 0.000 0.000 0.265 175 T C 1.738 176.431 174.700 -0.012 0.000 1.038 175 T CA 1.067 63.179 62.100 0.020 0.000 1.144 175 T CB -0.488 68.346 68.868 -0.057 0.000 0.866 175 T HN 0.279 nan 8.240 nan 0.000 0.434 176 L N -0.549 120.649 121.223 -0.043 0.000 2.046 176 L HA -0.081 4.259 4.340 0.000 0.000 0.208 176 L C 2.303 179.174 176.870 0.002 0.000 1.077 176 L CA 1.448 56.251 54.840 -0.061 0.000 0.747 176 L CB -0.596 41.382 42.059 -0.134 0.000 0.896 176 L HN 0.267 nan 8.230 nan 0.000 0.432 177 Y N -0.428 119.912 120.300 0.067 0.000 2.574 177 Y HA -0.147 4.404 4.550 0.001 0.000 0.294 177 Y C 2.709 178.643 175.900 0.058 0.000 1.142 177 Y CA 0.936 59.080 58.100 0.074 0.000 1.314 177 Y CB -0.312 38.176 38.460 0.047 0.000 0.991 177 Y HN 0.085 nan 8.280 nan 0.000 0.555 178 R N -1.461 119.144 120.500 0.175 0.000 2.075 178 R HA -0.116 4.225 4.340 0.000 0.000 0.220 178 R C 1.515 177.836 176.300 0.036 0.000 1.118 178 R CA 1.072 57.242 56.100 0.116 0.000 0.986 178 R CB -0.332 30.050 30.300 0.137 0.000 0.884 178 R HN 0.235 nan 8.270 nan 0.000 0.439 179 Y N -0.460 119.638 120.300 -0.337 0.000 2.263 179 Y HA -0.023 4.526 4.550 -0.002 0.000 0.292 179 Y C 0.219 175.603 175.900 -0.861 0.000 1.130 179 Y CA 1.005 58.661 58.100 -0.739 0.000 1.179 179 Y CB 0.234 37.957 38.460 -1.228 0.000 0.998 179 Y HN -0.079 nan 8.280 nan 0.000 0.532 180 F N 0.202 120.227 119.950 0.126 0.000 2.532 180 F HA 0.439 4.966 4.527 -0.001 0.000 0.365 180 F C -2.629 173.199 175.800 0.048 0.000 1.112 180 F CA -2.808 55.219 58.000 0.045 0.000 1.082 180 F CB 0.910 39.901 39.000 -0.016 0.000 1.319 180 F HN -0.254 nan 8.300 nan 0.000 0.457 181 P HA 0.121 nan 4.420 nan 0.000 0.272 181 P C 0.394 177.813 177.300 0.198 0.000 1.230 181 P CA -0.147 63.074 63.100 0.201 0.000 0.788 181 P CB 1.032 32.808 31.700 0.126 0.000 0.949 182 A N 0.970 123.928 122.820 0.231 0.000 2.255 182 A HA -0.010 4.311 4.320 0.000 0.000 0.206 182 A C 1.040 178.691 177.584 0.111 0.000 1.193 182 A CA 0.975 53.120 52.037 0.180 0.000 0.794 182 A CB -0.978 18.141 19.000 0.199 0.000 0.794 182 A HN 0.411 nan 8.150 nan 0.000 0.481 183 S N 0.275 116.036 115.700 0.102 0.000 2.506 183 S HA 0.340 4.810 4.470 0.000 0.000 0.245 183 S C 0.132 174.774 174.600 0.069 0.000 1.088 183 S CA -0.264 57.979 58.200 0.070 0.000 1.099 183 S CB 0.049 63.283 63.200 0.058 0.000 0.805 183 S HN 0.444 nan 8.310 nan 0.000 0.461 184 S N 0.000 115.748 115.700 0.080 0.000 2.498 184 S HA 0.000 4.470 4.470 0.000 0.000 0.327 184 S CA 0.000 58.246 58.200 0.077 0.000 1.107 184 S CB 0.000 63.275 63.200 0.125 0.000 0.593 184 S HN 0.000 nan 8.310 nan 0.000 0.517