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 2ka1_1_A DATA FIRST_RESID 154 DATA SEQUENCE GGIFSAEFLK VFLPSLLLSH LLAIGLGIYI GRRLT 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 154 G HA2 0.000 nan 3.960 nan 0.000 0.244 154 G HA3 0.000 3.944 3.960 -0.026 0.000 0.244 154 G C 0.000 174.878 174.900 -0.037 0.000 0.946 154 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 155 G N 0.385 109.165 108.800 -0.034 0.000 2.417 155 G HA2 0.512 4.434 3.960 -0.063 0.000 0.334 155 G HA3 0.512 4.451 3.960 -0.035 0.000 0.334 155 G C 0.146 175.010 174.900 -0.061 0.000 1.150 155 G CA -1.104 43.968 45.100 -0.047 0.000 0.923 155 G HN -0.064 8.213 8.290 -0.021 0.000 0.485 156 I N -0.047 120.462 120.570 -0.101 0.000 2.141 156 I HA -0.374 3.680 4.170 -0.193 0.000 0.236 156 I C 1.784 177.751 176.117 -0.248 0.000 1.071 156 I CA 1.459 62.624 61.300 -0.224 0.000 1.345 156 I CB 0.278 38.054 38.000 -0.373 0.000 1.066 156 I HN 0.202 8.359 8.210 -0.088 0.000 0.406 157 F N -0.951 118.970 119.950 -0.048 0.000 2.149 157 F HA -0.146 4.392 4.527 0.018 0.000 0.294 157 F C 1.169 176.997 175.800 0.046 0.000 1.095 157 F CA 1.958 59.966 58.000 0.013 0.000 1.276 157 F CB -0.542 38.488 39.000 0.050 0.000 1.023 157 F HN -0.309 8.039 8.300 0.080 0.000 0.480 158 S N -0.876 114.967 115.700 0.239 0.000 4.159 158 S HA -0.492 4.073 4.470 0.157 0.000 0.538 158 S C 1.617 176.335 174.600 0.196 0.000 1.816 158 S CA 2.198 60.499 58.200 0.168 0.000 4.197 158 S CB -1.462 61.787 63.200 0.082 0.000 0.648 158 S HN -0.072 8.371 8.310 0.221 0.000 0.454 159 A N 3.354 126.262 122.820 0.146 0.000 1.851 159 A HA -0.332 4.048 4.320 0.100 0.000 0.216 159 A C 1.917 179.589 177.584 0.147 0.000 1.195 159 A CA 2.935 55.044 52.037 0.121 0.000 0.622 159 A CB -1.033 18.019 19.000 0.087 0.000 0.831 159 A HN 0.049 8.270 8.150 0.119 0.000 0.444 160 E N -1.427 118.889 120.200 0.192 0.000 2.171 160 E HA -0.280 4.146 4.350 0.127 0.000 0.197 160 E C 2.044 178.752 176.600 0.181 0.000 0.997 160 E CA 2.618 59.133 56.400 0.192 0.000 0.810 160 E CB -0.205 29.667 29.700 0.287 0.000 0.738 160 E HN -0.253 8.228 8.360 0.202 0.000 0.467 161 F N -1.924 118.068 119.950 0.071 0.000 2.123 161 F HA -0.189 4.302 4.527 -0.061 0.000 0.289 161 F C 1.704 177.535 175.800 0.052 0.000 1.099 161 F CA 2.512 60.509 58.000 -0.005 0.000 1.234 161 F CB 0.368 39.345 39.000 -0.038 0.000 1.034 161 F HN -0.570 7.854 8.300 0.397 0.114 0.479 162 L N -0.895 120.383 121.223 0.091 0.000 2.083 162 L HA -0.502 3.829 4.340 -0.015 0.000 0.209 162 L C 2.342 179.232 176.870 0.034 0.000 1.083 162 L CA 3.075 57.938 54.840 0.038 0.000 0.752 162 L CB -0.504 41.614 42.059 0.097 0.000 0.899 162 L HN 0.800 9.061 8.230 0.253 0.121 0.433 163 K N -0.924 119.498 120.400 0.037 0.000 2.218 163 K HA -0.285 4.051 4.320 0.027 0.000 0.205 163 K C 0.595 177.188 176.600 -0.012 0.000 1.046 163 K CA 3.124 59.424 56.287 0.022 0.000 0.933 163 K CB 0.223 32.743 32.500 0.034 0.000 0.728 163 K HN 0.601 8.759 8.250 0.066 0.131 0.454 164 V N -6.538 113.347 119.914 -0.049 0.000 2.778 164 V HA 0.259 4.336 4.120 -0.072 0.000 0.356 164 V C -1.708 174.297 176.094 -0.148 0.000 1.283 164 V CA -1.296 60.952 62.300 -0.086 0.000 1.247 164 V CB -0.601 31.175 31.823 -0.077 0.000 1.408 164 V HN -0.621 7.394 8.190 -0.061 0.138 0.620 165 F N 2.832 122.584 119.950 -0.331 0.000 2.495 165 F HA 0.285 4.530 4.527 -0.470 0.000 0.271 165 F C -0.642 175.019 175.800 -0.231 0.000 0.889 165 F CA 2.949 60.691 58.000 -0.429 0.000 1.129 165 F CB 2.719 41.303 39.000 -0.692 0.000 1.169 165 F HN -0.248 7.961 8.300 -0.022 0.078 0.781 166 L N -0.622 120.532 121.223 -0.114 0.000 1.978 166 L HA -0.320 3.846 4.340 -0.289 0.000 0.218 166 L C -0.995 175.751 176.870 -0.207 0.000 1.075 166 L CA 5.449 60.193 54.840 -0.162 0.000 0.767 166 L CB -2.984 39.092 42.059 0.029 0.000 0.890 166 L HN -0.533 7.806 8.230 0.181 0.000 0.434 167 P HA -0.166 4.202 4.420 -0.087 0.000 0.220 167 P C 1.771 178.972 177.300 -0.164 0.000 1.148 167 P CA 2.853 65.883 63.100 -0.115 0.000 0.803 167 P CB -0.658 30.995 31.700 -0.078 0.000 0.782 168 S N 0.116 115.674 115.700 -0.237 0.000 2.368 168 S HA -0.264 4.090 4.470 -0.193 0.000 0.224 168 S C 2.273 176.675 174.600 -0.330 0.000 1.029 168 S CA 3.448 61.490 58.200 -0.263 0.000 0.988 168 S CB -0.486 62.538 63.200 -0.294 0.000 0.838 168 S HN -0.820 7.199 8.310 -0.257 0.136 0.462 169 L N 0.816 121.776 121.223 -0.438 0.000 2.042 169 L HA -0.404 3.572 4.340 -0.606 0.000 0.210 169 L C 1.914 178.529 176.870 -0.426 0.000 1.076 169 L CA 3.123 57.661 54.840 -0.503 0.000 0.749 169 L CB -0.604 41.216 42.059 -0.398 0.000 0.893 169 L HN -0.361 7.565 8.230 -0.506 0.000 0.432 170 L N -1.876 119.267 121.223 -0.133 0.000 1.994 170 L HA -0.259 4.248 4.340 0.278 0.000 0.208 170 L C 2.724 179.577 176.870 -0.030 0.000 1.071 170 L CA 3.318 58.180 54.840 0.037 0.000 0.745 170 L CB -0.859 41.203 42.059 0.005 0.000 0.892 170 L HN -0.804 7.333 8.230 -0.155 0.000 0.431 171 L N -2.278 118.887 121.223 -0.097 0.000 2.046 171 L HA -0.544 3.765 4.340 -0.051 0.000 0.208 171 L C 2.276 179.080 176.870 -0.110 0.000 1.077 171 L CA 3.353 58.141 54.840 -0.087 0.000 0.747 171 L CB -0.950 41.052 42.059 -0.095 0.000 0.896 171 L HN -0.395 7.763 8.230 -0.120 0.000 0.432 172 S N -0.122 115.456 115.700 -0.204 0.000 2.359 172 S HA -0.392 3.986 4.470 -0.153 0.000 0.224 172 S C 1.997 176.497 174.600 -0.167 0.000 1.035 172 S CA 4.449 62.514 58.200 -0.225 0.000 1.018 172 S CB -0.384 62.612 63.200 -0.339 0.000 0.876 172 S HN 0.496 8.546 8.310 -0.254 0.108 0.448 173 H N 2.491 121.524 119.070 -0.063 0.000 2.319 173 H HA -0.362 4.169 4.556 -0.041 0.000 0.297 173 H C 2.563 177.870 175.328 -0.036 0.000 1.097 173 H CA 3.620 59.640 56.048 -0.046 0.000 1.285 173 H CB -0.024 29.709 29.762 -0.048 0.000 1.368 173 H HN -0.285 7.715 8.280 -0.466 0.000 0.495 174 L N -1.626 119.648 121.223 0.084 0.000 2.012 174 L HA -0.454 3.911 4.340 0.042 0.000 0.210 174 L C 2.157 179.034 176.870 0.013 0.000 1.073 174 L CA 3.204 58.065 54.840 0.035 0.000 0.748 174 L CB -0.423 41.644 42.059 0.013 0.000 0.891 174 L HN -0.411 7.866 8.230 0.078 0.000 0.431 175 L N -2.397 118.820 121.223 -0.011 0.000 2.046 175 L HA -0.473 3.853 4.340 -0.023 0.000 0.208 175 L C 2.044 178.907 176.870 -0.011 0.000 1.077 175 L CA 2.892 57.718 54.840 -0.024 0.000 0.747 175 L CB -0.859 41.171 42.059 -0.047 0.000 0.896 175 L HN -0.118 8.098 8.230 -0.024 0.000 0.432 176 A N -0.152 122.666 122.820 -0.003 0.000 1.873 176 A HA -0.406 3.916 4.320 0.002 0.000 0.218 176 A C 2.011 179.611 177.584 0.026 0.000 1.193 176 A CA 3.232 55.277 52.037 0.012 0.000 0.629 176 A CB -0.984 18.034 19.000 0.029 0.000 0.826 176 A HN 0.448 8.483 8.150 -0.009 0.110 0.447 177 I N -3.028 117.562 120.570 0.033 0.000 2.208 177 I HA -0.591 3.598 4.170 0.032 0.000 0.245 177 I C 1.989 178.126 176.117 0.034 0.000 1.097 177 I CA 3.631 64.950 61.300 0.032 0.000 1.363 177 I CB -0.515 37.502 38.000 0.028 0.000 1.051 177 I HN -0.189 8.045 8.210 0.040 0.000 0.413 178 G N -0.467 108.350 108.800 0.028 0.000 2.440 178 G HA2 -0.356 3.629 3.960 0.042 0.000 0.218 178 G HA3 -0.356 3.614 3.960 0.017 0.000 0.218 178 G C 1.062 175.999 174.900 0.063 0.000 1.154 178 G CA 2.107 47.228 45.100 0.035 0.000 0.767 178 G HN -0.421 7.796 8.290 0.020 0.084 0.552 179 L N 1.597 122.847 121.223 0.044 0.000 2.012 179 L HA -0.487 3.899 4.340 0.076 0.000 0.210 179 L C 2.312 179.254 176.870 0.121 0.000 1.073 179 L CA 2.588 57.472 54.840 0.073 0.000 0.748 179 L CB -0.640 41.439 42.059 0.034 0.000 0.891 179 L HN 0.099 8.263 8.230 0.021 0.078 0.431 180 G N -1.432 107.413 108.800 0.075 0.000 2.491 180 G HA2 -0.419 3.576 3.960 0.059 0.000 0.218 180 G HA3 -0.419 3.567 3.960 0.045 0.000 0.218 180 G C 1.234 176.173 174.900 0.065 0.000 1.180 180 G CA 2.149 47.286 45.100 0.062 0.000 0.774 180 G HN -0.431 7.893 8.290 0.056 0.000 0.562 181 I N 2.485 123.096 120.570 0.068 0.000 2.179 181 I HA -0.538 3.650 4.170 0.031 0.000 0.242 181 I C 1.089 177.250 176.117 0.073 0.000 1.088 181 I CA 3.805 65.139 61.300 0.057 0.000 1.357 181 I CB -0.186 37.847 38.000 0.055 0.000 1.051 181 I HN -0.500 7.750 8.210 0.066 0.000 0.409 182 Y N 0.742 121.041 120.300 -0.002 0.000 2.114 182 Y HA -0.532 4.016 4.550 -0.002 0.000 0.282 182 Y C 1.971 177.870 175.900 -0.002 0.000 1.165 182 Y CA 4.164 62.263 58.100 -0.002 0.000 1.148 182 Y CB -0.084 38.374 38.460 -0.003 0.000 0.972 182 Y HN -0.121 8.294 8.280 0.226 0.000 0.504 183 I N -3.177 117.394 120.570 0.002 0.000 2.179 183 I HA -0.603 3.452 4.170 -0.192 0.000 0.242 183 I C 1.476 177.525 176.117 -0.113 0.000 1.088 183 I CA 3.395 64.645 61.300 -0.083 0.000 1.357 183 I CB -0.105 37.913 38.000 0.031 0.000 1.051 183 I HN -0.288 8.023 8.210 0.169 0.000 0.409 184 G N -2.842 105.923 108.800 -0.057 0.000 2.433 184 G HA2 -0.264 3.669 3.960 -0.045 0.000 0.216 184 G HA3 -0.264 3.679 3.960 -0.029 0.000 0.216 184 G C 1.427 176.281 174.900 -0.077 0.000 1.186 184 G CA 1.490 46.559 45.100 -0.051 0.000 0.779 184 G HN -0.344 7.935 8.290 -0.019 0.000 0.543 185 R N 0.313 120.761 120.500 -0.086 0.000 2.159 185 R HA -0.271 4.032 4.340 -0.060 0.000 0.237 185 R C 1.567 177.785 176.300 -0.136 0.000 1.131 185 R CA 2.099 58.145 56.100 -0.090 0.000 0.982 185 R CB -0.389 29.870 30.300 -0.068 0.000 0.868 185 R HN 0.172 8.292 8.270 -0.070 0.108 0.453 186 R N -1.712 118.653 120.500 -0.225 0.000 3.311 186 R HA 0.178 4.411 4.340 -0.179 0.000 0.332 186 R C 0.047 176.248 176.300 -0.165 0.000 1.317 186 R CA -1.557 54.398 56.100 -0.243 0.000 1.192 186 R CB -1.635 28.390 30.300 -0.459 0.000 1.454 186 R HN -0.510 7.473 8.270 -0.263 0.130 0.605 187 L N -2.104 119.054 121.223 -0.108 0.000 2.221 187 L HA 0.052 4.348 4.340 -0.074 0.000 0.202 187 L C 0.819 177.656 176.870 -0.055 0.000 1.074 187 L CA 1.434 56.230 54.840 -0.072 0.000 0.795 187 L CB 0.879 42.906 42.059 -0.053 0.000 0.960 187 L HN -0.511 7.580 8.230 -0.100 0.078 0.458 188 T N 0.000 114.523 114.554 -0.052 0.000 0.000 188 T HA 0.000 4.328 4.350 -0.037 0.000 0.000 188 T CA 0.000 62.077 62.100 -0.039 0.000 0.000 188 T CB 0.000 68.851 68.868 -0.029 0.000 0.000 188 T HN 0.000 8.205 8.240 -0.058 0.000 0.000