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 2kkt_1_A DATA FIRST_RESID 198 DATA SEQUENCE PEELRSLLTT QCGVISEHTK KMCTRSLRCP QHTDEQRRTV RVYFLGPSAV DATA SEQUENCE LP 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 198 P HA 0.000 4.357 4.420 -0.105 0.000 0.216 198 P C 0.000 177.267 177.300 -0.055 0.000 1.155 198 P CA 0.000 63.061 63.100 -0.064 0.000 0.800 198 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 199 E N 0.607 120.782 120.200 -0.042 0.000 2.028 199 E HA -0.271 4.064 4.350 -0.025 0.000 0.191 199 E C 1.693 178.269 176.600 -0.041 0.000 0.988 199 E CA 3.522 59.902 56.400 -0.033 0.000 0.799 199 E CB -0.543 29.142 29.700 -0.024 0.000 0.755 199 E HN 0.514 8.851 8.360 -0.039 0.000 0.447 200 E N -0.859 119.311 120.200 -0.051 0.000 2.216 200 E HA -0.168 4.157 4.350 -0.042 0.000 0.192 200 E C 2.201 178.755 176.600 -0.076 0.000 0.988 200 E CA 2.184 58.551 56.400 -0.054 0.000 0.834 200 E CB -0.850 28.821 29.700 -0.048 0.000 0.772 200 E HN 0.340 8.670 8.360 -0.051 0.000 0.479 201 L N 1.232 122.388 121.223 -0.111 0.000 2.017 201 L HA -0.295 3.946 4.340 -0.165 0.000 0.208 201 L C 1.366 178.165 176.870 -0.118 0.000 1.073 201 L CA 3.163 57.901 54.840 -0.169 0.000 0.745 201 L CB -0.237 41.641 42.059 -0.301 0.000 0.894 201 L HN -0.380 7.785 8.230 -0.107 0.000 0.432 202 R N -2.679 117.773 120.500 -0.079 0.000 2.120 202 R HA -0.434 3.893 4.340 -0.023 0.000 0.234 202 R C 1.301 177.584 176.300 -0.029 0.000 1.123 202 R CA 3.230 59.308 56.100 -0.036 0.000 0.975 202 R CB -0.160 30.127 30.300 -0.020 0.000 0.866 202 R HN 0.042 8.154 8.270 -0.081 0.109 0.446 203 S N -3.528 112.150 115.700 -0.037 0.000 2.446 203 S HA -0.131 4.328 4.470 -0.020 0.000 0.225 203 S C 2.244 176.826 174.600 -0.031 0.000 1.016 203 S CA 2.219 60.403 58.200 -0.028 0.000 0.943 203 S CB 0.305 63.489 63.200 -0.027 0.000 0.786 203 S HN -0.687 7.458 8.310 -0.046 0.137 0.508 204 L N 3.831 125.027 121.223 -0.046 0.000 1.976 204 L HA -0.258 4.060 4.340 -0.038 0.000 0.209 204 L C 0.998 177.849 176.870 -0.032 0.000 1.071 204 L CA 2.957 57.769 54.840 -0.046 0.000 0.746 204 L CB 0.065 42.080 42.059 -0.073 0.000 0.890 204 L HN 0.145 8.094 8.230 -0.060 0.245 0.432 205 L N -4.719 116.485 121.223 -0.031 0.000 2.447 205 L HA -0.115 4.443 4.340 -0.016 -0.227 0.225 205 L C 2.679 179.545 176.870 -0.007 0.000 1.148 205 L CA 1.960 56.792 54.840 -0.014 0.000 0.808 205 L CB -1.823 40.237 42.059 0.003 0.000 0.928 205 L HN -0.209 7.995 8.230 -0.043 0.000 0.448 206 T N -1.044 113.504 114.554 -0.009 0.000 2.821 206 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 206 T C 0.842 175.540 174.700 -0.004 0.000 1.046 206 T CA 4.263 66.360 62.100 -0.005 0.000 1.139 206 T CB 0.126 68.991 68.868 -0.006 0.000 0.871 206 T HN -0.580 7.481 8.240 -0.014 0.171 0.454 207 T N -0.084 114.466 114.554 -0.006 0.000 2.992 207 T HA 0.183 4.533 4.350 -0.000 0.000 0.255 207 T C -1.456 173.242 174.700 -0.003 0.000 0.938 207 T CA 0.380 62.478 62.100 -0.003 0.000 0.895 207 T CB 1.260 70.125 68.868 -0.004 0.000 1.221 207 T HN -0.290 7.944 8.240 -0.010 0.000 0.512 208 Q N 2.100 121.895 119.800 -0.008 0.000 2.241 208 Q HA 0.234 4.671 4.340 -0.002 -0.099 0.254 208 Q C -0.094 175.899 176.000 -0.012 0.000 0.917 208 Q CA -0.586 55.212 55.803 -0.009 0.000 0.919 208 Q CB 1.581 30.309 28.738 -0.017 0.000 1.237 208 Q HN 0.292 8.449 8.270 -0.013 0.105 0.434 209 C N 4.445 123.741 119.300 -0.006 0.000 2.336 209 C HA -0.550 3.904 4.460 -0.011 0.000 0.275 209 C C 1.172 176.128 174.990 -0.056 0.000 1.175 209 C CA 4.084 63.090 59.018 -0.019 0.000 1.771 209 C CB -0.315 27.433 27.740 0.013 0.000 2.030 209 C HN 0.922 8.991 8.230 0.004 0.163 0.442 210 G N -2.734 106.033 108.800 -0.055 0.000 2.189 210 G HA2 -0.409 3.611 3.960 -0.033 0.000 0.267 210 G HA3 -0.409 3.537 3.960 -0.024 0.000 0.267 210 G C -0.958 173.898 174.900 -0.074 0.000 0.975 210 G CA 0.612 45.686 45.100 -0.043 0.000 0.644 210 G HN 0.378 8.524 8.290 -0.041 0.119 0.537 211 V N 0.519 120.315 119.914 -0.195 0.000 2.421 211 V HA -0.158 3.830 4.120 -0.220 0.000 0.271 211 V C -0.635 175.293 176.094 -0.277 0.000 1.031 211 V CA -0.818 61.291 62.300 -0.319 0.000 1.032 211 V CB 0.639 32.069 31.823 -0.654 0.000 1.009 211 V HN -0.551 7.419 8.190 -0.218 0.090 0.477 212 I N 8.926 129.367 120.570 -0.216 0.000 2.587 212 I HA -0.273 4.009 4.170 -0.124 -0.186 0.284 212 I C 0.264 176.277 176.117 -0.173 0.000 1.134 212 I CA 0.816 61.993 61.300 -0.206 0.000 1.410 212 I CB -0.024 37.745 38.000 -0.385 0.000 1.392 212 I HN -0.004 8.076 8.210 -0.217 0.000 0.545 213 S N 9.699 125.351 115.700 -0.079 0.000 2.494 213 S HA 0.012 4.498 4.470 0.027 0.000 0.312 213 S C -0.393 174.202 174.600 -0.009 0.000 1.121 213 S CA -0.153 58.045 58.200 -0.004 0.000 1.068 213 S CB -0.736 62.493 63.200 0.049 0.000 1.141 213 S HN 0.632 8.808 8.310 -0.058 0.100 0.527 214 E N 5.374 125.570 120.200 -0.007 0.000 2.328 214 E HA -0.483 3.932 4.350 0.108 0.000 0.233 214 E C -0.575 176.111 176.600 0.144 0.000 1.219 214 E CA 1.443 57.886 56.400 0.071 0.000 0.717 214 E CB -1.041 28.696 29.700 0.061 0.000 1.210 214 E HN 0.201 8.546 8.360 -0.025 0.000 0.381 215 H N -6.307 112.706 119.070 -0.096 0.000 5.008 215 H HA -0.432 4.025 4.556 -0.166 0.000 0.066 215 H C 1.230 176.533 175.328 -0.041 0.000 0.566 215 H CA 3.083 59.068 56.048 -0.104 0.000 1.018 215 H CB -1.780 27.924 29.762 -0.096 0.000 0.468 215 H HN 0.287 8.420 8.280 -0.211 0.021 0.767 216 T N 0.274 114.892 114.554 0.106 0.000 2.777 216 T HA -0.223 4.171 4.350 0.073 0.000 0.266 216 T C 1.337 176.065 174.700 0.046 0.000 1.040 216 T CA 2.858 64.999 62.100 0.067 0.000 1.141 216 T CB -0.082 68.816 68.868 0.050 0.000 0.868 216 T HN 0.063 8.277 8.240 0.119 0.097 0.444 217 K N 0.329 120.750 120.400 0.035 0.000 2.366 217 K HA -0.114 4.224 4.320 0.030 0.000 0.198 217 K C -0.178 176.437 176.600 0.026 0.000 1.044 217 K CA 0.052 56.357 56.287 0.029 0.000 0.973 217 K CB 0.684 33.202 32.500 0.029 0.000 0.767 217 K HN -0.554 7.718 8.250 0.035 0.000 0.475 218 K N -4.115 116.295 120.400 0.015 0.000 1.410 218 K HA -0.380 4.033 4.320 0.004 -0.090 0.826 218 K C -0.638 175.964 176.600 0.003 0.000 2.096 218 K CA 0.432 56.732 56.287 0.021 0.000 1.397 218 K CB -1.163 31.372 32.500 0.058 0.000 2.634 218 K HN -0.762 7.357 8.250 0.007 0.135 0.232 219 M N -1.704 117.919 119.600 0.039 0.000 2.246 219 M HA -0.218 4.335 4.480 -0.016 -0.083 0.327 219 M C -0.011 176.284 176.300 -0.007 0.000 1.090 219 M CA 1.146 56.457 55.300 0.017 0.000 1.087 219 M CB 0.391 33.019 32.600 0.047 0.000 1.587 219 M HN 0.139 8.486 8.290 0.094 0.000 0.444 220 C N 2.754 122.030 119.300 -0.039 0.000 2.514 220 C HA 0.072 4.548 4.460 0.027 0.000 0.392 220 C C 1.269 176.260 174.990 0.002 0.000 1.294 220 C CA -0.307 58.708 59.018 -0.005 0.000 1.957 220 C CB 0.791 28.519 27.740 -0.021 0.000 2.541 220 C HN 0.239 8.292 8.230 -0.085 0.126 0.569 221 T N 4.549 119.114 114.554 0.018 0.000 3.051 221 T HA -0.002 4.346 4.350 -0.004 0.000 0.255 221 T C 0.392 175.100 174.700 0.012 0.000 1.085 221 T CA 0.347 62.452 62.100 0.008 0.000 1.109 221 T CB 0.427 69.299 68.868 0.007 0.000 0.921 221 T HN 0.179 8.438 8.240 0.032 0.000 0.488 222 R N 1.064 121.581 120.500 0.027 0.000 2.840 222 R HA -0.012 4.339 4.340 0.018 0.000 0.282 222 R C 0.138 176.453 176.300 0.025 0.000 1.133 222 R CA -0.769 55.348 56.100 0.028 0.000 1.208 222 R CB 0.271 30.596 30.300 0.040 0.000 1.160 222 R HN -0.203 8.091 8.270 0.040 0.000 0.576 223 S N -1.545 114.169 115.700 0.023 0.000 2.580 223 S HA 0.046 4.704 4.470 0.011 -0.181 0.266 223 S C 2.769 177.387 174.600 0.029 0.000 1.354 223 S CA 1.415 59.627 58.200 0.019 0.000 1.008 223 S CB 0.524 63.733 63.200 0.016 0.000 0.898 223 S HN 0.051 8.373 8.310 0.021 0.000 0.555 224 L N 1.565 122.801 121.223 0.021 0.000 2.021 224 L HA -0.373 3.978 4.340 0.019 0.000 0.215 224 L C 1.758 178.656 176.870 0.046 0.000 1.074 224 L CA 3.591 58.446 54.840 0.026 0.000 0.760 224 L CB -0.530 41.538 42.059 0.016 0.000 0.889 224 L HN 0.066 8.304 8.230 0.013 0.000 0.433 225 R N -4.394 116.127 120.500 0.036 0.000 2.316 225 R HA -0.225 4.136 4.340 0.034 0.000 0.202 225 R C 0.603 176.925 176.300 0.037 0.000 1.029 225 R CA 1.007 57.127 56.100 0.033 0.000 1.018 225 R CB -1.222 29.090 30.300 0.021 0.000 0.888 225 R HN -0.208 8.060 8.270 0.026 0.018 0.471 226 C N -0.995 118.336 119.300 0.052 0.000 2.304 226 C HA -0.161 4.319 4.460 0.033 0.000 0.269 226 C C -0.515 174.486 174.990 0.019 0.000 1.136 226 C CA 2.516 61.564 59.018 0.050 0.000 1.796 226 C CB -2.373 25.422 27.740 0.092 0.000 2.017 226 C HN -0.047 7.997 8.230 0.058 0.221 0.431 227 P HA 0.159 4.540 4.420 -0.064 0.000 0.271 227 P C -1.412 175.860 177.300 -0.047 0.000 1.256 227 P CA 0.202 63.258 63.100 -0.072 0.000 0.746 227 P CB 0.931 32.488 31.700 -0.238 0.000 1.957 228 Q N -0.971 118.778 119.800 -0.084 0.000 2.155 228 Q HA 0.098 4.438 4.340 -0.001 0.000 0.220 228 Q C -1.363 174.664 176.000 0.045 0.000 0.819 228 Q CA -1.084 54.704 55.803 -0.024 0.000 1.032 228 Q CB 0.637 29.349 28.738 -0.043 0.000 1.151 228 Q HN 0.249 8.400 8.270 -0.199 0.000 0.487 229 H N 2.273 121.340 119.070 -0.004 0.000 3.145 229 H HA -0.035 4.695 4.556 -0.007 -0.179 0.263 229 H C -0.296 175.030 175.328 -0.003 0.000 1.057 229 H CA -0.900 55.144 56.048 -0.005 0.000 1.477 229 H CB -0.425 29.333 29.762 -0.006 0.000 1.529 229 H HN -0.248 7.984 8.280 0.073 0.093 0.508 230 T N 3.514 118.138 114.554 0.116 0.000 2.770 230 T HA 0.084 4.466 4.350 0.053 0.000 0.281 230 T C 0.877 175.599 174.700 0.035 0.000 0.981 230 T CA -2.120 60.015 62.100 0.059 0.000 0.955 230 T CB 1.770 70.664 68.868 0.043 0.000 1.060 230 T HN -0.077 8.242 8.240 0.131 0.000 0.531 231 D N -1.607 118.808 120.400 0.024 0.000 2.218 231 D HA -0.334 4.314 4.640 0.013 0.000 0.204 231 D C 1.621 177.927 176.300 0.010 0.000 0.976 231 D CA 3.282 57.291 54.000 0.015 0.000 0.853 231 D CB -0.886 39.922 40.800 0.014 0.000 0.939 231 D HN 0.418 8.803 8.370 0.025 0.000 0.481 232 E N -0.955 119.252 120.200 0.012 0.000 2.112 232 E HA -0.155 4.200 4.350 0.008 0.000 0.190 232 E C 2.328 178.926 176.600 -0.003 0.000 0.979 232 E CA 2.548 58.952 56.400 0.008 0.000 0.814 232 E CB -0.726 28.981 29.700 0.012 0.000 0.762 232 E HN 0.352 8.672 8.360 0.017 0.050 0.460 233 Q N -0.745 119.051 119.800 -0.006 0.000 2.119 233 Q HA -0.259 4.057 4.340 -0.040 0.000 0.201 233 Q C 2.708 178.664 176.000 -0.074 0.000 0.972 233 Q CA 3.159 58.938 55.803 -0.040 0.000 0.847 233 Q CB 0.073 28.799 28.738 -0.020 0.000 0.903 233 Q HN -0.574 7.573 8.270 0.009 0.127 0.433 234 R N -2.839 117.632 120.500 -0.048 0.000 2.127 234 R HA -0.111 4.191 4.340 -0.064 0.000 0.217 234 R C 1.954 178.253 176.300 -0.003 0.000 1.074 234 R CA 2.643 58.720 56.100 -0.038 0.000 0.991 234 R CB -0.027 30.260 30.300 -0.022 0.000 0.895 234 R HN -0.574 7.663 8.270 -0.026 0.017 0.450 235 R N 0.836 121.338 120.500 0.003 0.000 2.073 235 R HA -0.319 4.037 4.340 0.026 0.000 0.234 235 R C 1.829 178.144 176.300 0.026 0.000 1.134 235 R CA 4.207 60.318 56.100 0.018 0.000 0.952 235 R CB -0.420 29.889 30.300 0.015 0.000 0.850 235 R HN -0.367 7.799 8.270 -0.004 0.102 0.433 236 T N 1.138 115.696 114.554 0.006 0.000 2.778 236 T HA -0.350 4.010 4.350 0.017 0.000 0.269 236 T C 1.982 176.688 174.700 0.010 0.000 1.050 236 T CA 4.520 66.620 62.100 -0.001 0.000 1.137 236 T CB -0.153 68.692 68.868 -0.038 0.000 0.860 236 T HN 0.098 8.228 8.240 -0.006 0.106 0.468 237 V N 0.452 120.375 119.914 0.015 0.000 2.407 237 V HA -0.334 3.763 4.120 -0.038 0.000 0.245 237 V C 1.138 177.388 176.094 0.259 0.000 1.041 237 V CA 3.767 66.117 62.300 0.083 0.000 1.040 237 V CB -0.155 31.723 31.823 0.091 0.000 0.671 237 V HN -0.847 7.198 8.190 0.002 0.146 0.455 238 R N -0.084 120.525 120.500 0.182 0.000 2.081 238 R HA -0.387 4.094 4.340 0.234 0.000 0.235 238 R C 2.571 178.964 176.300 0.157 0.000 1.131 238 R CA 4.097 60.304 56.100 0.177 0.000 0.960 238 R CB -0.224 30.133 30.300 0.094 0.000 0.856 238 R HN -0.543 7.795 8.270 0.113 0.000 0.436 239 V N -0.888 119.094 119.914 0.114 0.000 2.667 239 V HA -0.220 4.170 4.120 0.062 -0.233 0.252 239 V C 0.746 176.889 176.094 0.081 0.000 1.065 239 V CA 2.671 65.018 62.300 0.080 0.000 1.083 239 V CB 0.264 32.121 31.823 0.057 0.000 0.692 239 V HN -0.001 8.240 8.190 0.100 0.009 0.468 240 Y N -0.017 120.259 120.300 -0.041 0.000 2.153 240 Y HA -0.367 4.121 4.550 -0.104 0.000 0.289 240 Y C 1.120 176.943 175.900 -0.129 0.000 1.127 240 Y CA 3.242 61.259 58.100 -0.138 0.000 1.131 240 Y CB 0.417 38.704 38.460 -0.289 0.000 0.995 240 Y HN -0.823 7.444 8.280 0.192 0.127 0.505 241 F N -3.628 116.371 119.950 0.083 0.000 2.118 241 F HA -0.209 4.242 4.527 -0.127 0.000 0.293 241 F C 1.484 177.255 175.800 -0.047 0.000 1.102 241 F CA 3.223 61.218 58.000 -0.007 0.000 1.247 241 F CB 1.012 40.072 39.000 0.100 0.000 1.017 241 F HN -0.086 8.317 8.300 0.353 0.109 0.475 242 L N -7.849 113.499 121.223 0.208 0.000 2.477 242 L HA 0.157 4.553 4.340 0.094 0.000 0.220 242 L C 0.606 177.504 176.870 0.046 0.000 1.106 242 L CA 0.276 55.178 54.840 0.102 0.000 0.851 242 L CB 0.650 42.756 42.059 0.077 0.000 0.994 242 L HN -0.196 8.071 8.230 0.241 0.108 0.462 243 G N -2.382 106.437 108.800 0.032 0.000 2.329 243 G HA2 -0.060 3.889 3.960 -0.019 0.000 0.308 243 G HA3 -0.060 3.905 3.960 0.008 0.000 0.308 243 G C -2.547 172.358 174.900 0.008 0.000 1.587 243 G CA -0.198 44.904 45.100 0.004 0.000 0.978 243 G HN -0.751 7.569 8.290 0.050 0.000 0.685 244 P HA -0.077 4.348 4.420 0.010 0.000 0.221 244 P C -0.597 176.709 177.300 0.010 0.000 1.145 244 P CA 1.195 64.297 63.100 0.004 0.000 0.795 244 P CB 0.393 32.091 31.700 -0.003 0.000 0.775 245 S N -4.505 111.200 115.700 0.009 0.000 2.601 245 S HA 0.060 4.537 4.470 0.011 0.000 0.244 245 S C -0.593 174.016 174.600 0.014 0.000 1.001 245 S CA -0.141 58.065 58.200 0.010 0.000 0.984 245 S CB 0.492 63.696 63.200 0.006 0.000 0.842 245 S HN -0.171 8.096 8.310 0.006 0.046 0.474 246 A N 2.485 125.318 122.820 0.021 0.000 2.988 246 A HA 0.204 4.536 4.320 0.020 0.000 0.288 246 A C -0.943 176.658 177.584 0.029 0.000 1.385 246 A CA -0.225 51.828 52.037 0.026 0.000 1.001 246 A CB 0.141 19.163 19.000 0.036 0.000 1.071 246 A HN -0.261 7.737 8.150 0.023 0.165 0.608 247 V N 0.768 120.696 119.914 0.023 0.000 2.287 247 V HA -0.076 4.060 4.120 0.027 0.000 0.246 247 V C -0.832 175.273 176.094 0.018 0.000 1.165 247 V CA 0.336 62.649 62.300 0.022 0.000 1.088 247 V CB -1.996 29.838 31.823 0.018 0.000 1.242 247 V HN -0.535 7.574 8.190 0.019 0.092 0.497 248 L N 8.313 129.547 121.223 0.019 0.000 2.439 248 L HA 0.326 4.674 4.340 0.012 0.000 0.261 248 L C -1.374 175.504 176.870 0.013 0.000 1.153 248 L CA -2.099 52.750 54.840 0.015 0.000 0.808 248 L CB -0.733 41.335 42.059 0.015 0.000 1.126 248 L HN -0.479 7.728 8.230 0.024 0.038 0.460 249 P HA 0.000 4.426 4.420 0.009 0.000 0.216 249 P CA 0.000 63.105 63.100 0.009 0.000 0.800 249 P CB 0.000 31.704 31.700 0.007 0.000 0.726