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 2kke_1_B DATA FIRST_RESID 201 DATA SEQUENCE MVGRRPGGGL KDTKPVVVRL YPDEIEALKS RVPANTSMSA YIRRIILNHL DATA SEQUENCE EDE 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 201 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 201 M C 0.000 176.300 176.300 -0.001 0.000 1.140 201 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 201 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 202 V N -2.271 117.643 119.914 -0.001 0.000 3.276 202 V HA 0.588 4.707 4.120 -0.000 0.000 0.319 202 V C -0.102 175.992 176.094 -0.000 0.000 1.427 202 V CA -0.232 62.068 62.300 -0.001 0.000 1.102 202 V CB 1.468 33.291 31.823 -0.001 0.000 1.020 202 V HN 0.373 8.562 8.190 -0.001 0.000 0.456 203 G N 0.381 109.181 108.800 -0.000 0.000 4.180 203 G HA2 0.006 3.966 3.960 -0.000 0.000 0.234 203 G HA3 0.006 3.965 3.960 -0.000 0.000 0.234 203 G C -1.026 173.874 174.900 -0.000 0.000 3.778 203 G CA -0.158 44.942 45.100 -0.000 0.000 0.598 203 G HN -0.379 7.845 8.290 -0.000 0.065 0.220 204 R N 0.382 120.882 120.500 -0.000 0.000 2.837 204 R HA 0.280 4.620 4.340 -0.000 0.000 0.271 204 R C -0.699 175.601 176.300 0.000 0.000 0.993 204 R CA -0.816 55.284 56.100 -0.000 0.000 0.931 204 R CB 1.593 31.893 30.300 -0.000 0.000 1.206 204 R HN -0.374 7.895 8.270 -0.000 0.000 0.474 205 R N -0.612 119.889 120.500 0.000 0.000 2.690 205 R HA -0.054 4.286 4.340 0.001 0.000 0.306 205 R C -1.830 174.470 176.300 0.001 0.000 0.979 205 R CA -0.224 55.877 56.100 0.001 0.000 0.761 205 R CB -2.082 28.218 30.300 0.001 0.000 2.077 205 R HN 0.286 8.556 8.270 0.000 0.000 0.486 206 P HA 0.297 4.718 4.420 0.001 0.000 0.325 206 P C 0.274 177.574 177.300 0.001 0.000 1.298 206 P CA -1.138 61.962 63.100 0.001 0.000 0.771 206 P CB 2.325 34.026 31.700 0.001 0.000 1.389 207 G N -0.562 108.239 108.800 0.001 0.000 5.218 207 G HA2 -0.468 3.493 3.960 0.001 0.000 0.342 207 G HA3 -0.468 3.628 3.960 0.002 -0.135 0.342 207 G C -0.316 174.585 174.900 0.002 0.000 1.391 207 G CA 0.988 46.089 45.100 0.001 0.000 1.096 207 G HN 0.364 8.654 8.290 0.001 0.000 0.831 208 G N 0.179 108.981 108.800 0.002 0.000 2.244 208 G HA2 -0.209 3.752 3.960 0.002 0.000 0.163 208 G HA3 -0.209 3.752 3.960 0.002 0.000 0.163 208 G C -0.092 174.809 174.900 0.002 0.000 1.064 208 G CA -0.628 44.473 45.100 0.002 0.000 0.757 208 G HN -0.217 8.347 8.290 0.002 -0.273 0.484 209 G N -0.864 107.938 108.800 0.003 0.000 2.153 209 G HA2 -0.374 3.588 3.960 0.003 0.000 0.252 209 G HA3 -0.374 3.588 3.960 0.003 0.000 0.252 209 G C -0.899 174.004 174.900 0.004 0.000 0.994 209 G CA 0.728 45.830 45.100 0.003 0.000 0.698 209 G HN 0.257 8.866 8.290 0.002 -0.318 0.521 210 L N -3.422 117.804 121.223 0.004 0.000 2.376 210 L HA 0.140 4.484 4.340 0.005 0.000 0.153 210 L C -1.084 175.788 176.870 0.004 0.000 1.272 210 L CA 0.615 55.458 54.840 0.004 0.000 1.005 210 L CB 1.279 43.341 42.059 0.004 0.000 2.027 210 L HN -0.744 7.514 8.230 0.003 -0.026 0.495 211 K N -2.942 117.459 120.400 0.003 0.000 2.827 211 K HA 0.109 4.431 4.320 0.003 0.000 0.222 211 K C -0.547 176.054 176.600 0.002 0.000 1.114 211 K CA -0.047 56.241 56.287 0.003 0.000 1.206 211 K CB -0.770 31.732 32.500 0.002 0.000 1.035 211 K HN -0.061 8.191 8.250 0.003 0.000 0.464 212 D N -0.259 120.142 120.400 0.002 0.000 2.347 212 D HA -0.092 4.548 4.640 0.001 0.000 0.215 212 D C -0.293 176.007 176.300 0.001 0.000 0.976 212 D CA 1.131 55.132 54.000 0.002 0.000 0.884 212 D CB -0.324 40.478 40.800 0.002 0.000 0.915 212 D HN 0.062 8.342 8.370 0.003 0.091 0.526 213 T N -1.551 113.003 114.554 0.001 0.000 2.837 213 T HA 0.036 4.386 4.350 0.001 0.000 0.285 213 T C 0.114 174.814 174.700 -0.000 0.000 0.984 213 T CA -0.485 61.616 62.100 0.001 0.000 1.049 213 T CB 1.167 70.035 68.868 0.000 0.000 0.947 213 T HN -0.527 7.642 8.240 0.002 0.073 0.472 214 K N 4.738 125.138 120.400 -0.001 0.000 2.143 214 K HA 0.316 4.636 4.320 -0.001 0.000 0.272 214 K C -1.402 175.197 176.600 -0.003 0.000 1.001 214 K CA -2.755 53.531 56.287 -0.001 0.000 0.915 214 K CB -0.781 31.718 32.500 -0.001 0.000 1.047 214 K HN 0.211 8.461 8.250 -0.001 0.000 0.458 215 P HA 0.121 4.538 4.420 -0.004 0.000 0.276 215 P C -0.993 176.303 177.300 -0.006 0.000 1.264 215 P CA -0.145 62.953 63.100 -0.004 0.000 0.769 215 P CB 0.153 31.851 31.700 -0.004 0.000 0.840 216 V N 5.387 125.296 119.914 -0.008 0.000 2.407 216 V HA 0.147 4.261 4.120 -0.010 0.000 0.291 216 V C -0.510 175.575 176.094 -0.014 0.000 1.018 216 V CA -0.577 61.716 62.300 -0.011 0.000 0.842 216 V CB 1.534 33.350 31.823 -0.012 0.000 0.996 216 V HN 0.180 8.365 8.190 -0.008 0.000 0.426 217 V N 7.441 127.346 119.914 -0.015 0.000 2.488 217 V HA 0.092 4.201 4.120 -0.018 0.000 0.277 217 V C -0.659 175.420 176.094 -0.025 0.000 1.046 217 V CA 0.338 62.626 62.300 -0.019 0.000 0.986 217 V CB 0.145 31.957 31.823 -0.017 0.000 0.989 217 V HN 0.089 8.271 8.190 -0.014 0.000 0.475 218 V N 7.949 127.845 119.914 -0.030 0.000 3.105 218 V HA 0.424 4.519 4.120 -0.041 0.000 0.311 218 V C -0.896 175.166 176.094 -0.053 0.000 1.287 218 V CA -1.655 60.621 62.300 -0.041 0.000 1.066 218 V CB 2.495 34.293 31.823 -0.040 0.000 1.105 218 V HN 0.056 8.229 8.190 -0.027 0.000 0.462 219 R N 0.522 120.977 120.500 -0.074 0.000 2.725 219 R HA 0.451 4.741 4.340 -0.083 0.000 0.277 219 R C -1.913 174.306 176.300 -0.135 0.000 0.987 219 R CA -0.686 55.351 56.100 -0.105 0.000 0.901 219 R CB 1.145 31.363 30.300 -0.136 0.000 1.207 219 R HN 0.040 8.265 8.270 -0.075 0.000 0.463 220 L N 1.179 122.321 121.223 -0.136 0.000 2.393 220 L HA 0.243 4.491 4.340 -0.153 0.000 0.260 220 L C -1.403 175.388 176.870 -0.131 0.000 1.002 220 L CA -0.635 54.135 54.840 -0.116 0.000 0.818 220 L CB 2.455 44.507 42.059 -0.012 0.000 1.369 220 L HN 0.170 8.333 8.230 -0.112 0.000 0.412 221 Y N 2.213 122.515 120.300 0.003 0.000 2.569 221 Y HA 0.049 4.600 4.550 0.002 0.000 0.332 221 Y C 0.066 175.969 175.900 0.005 0.000 1.120 221 Y CA -1.562 56.540 58.100 0.004 0.000 1.416 221 Y CB -0.450 38.012 38.460 0.003 0.000 1.210 221 Y HN 0.333 8.693 8.280 0.133 0.000 0.528 222 P HA -0.404 4.046 4.420 0.049 0.000 0.216 222 P C 1.361 178.705 177.300 0.074 0.000 1.153 222 P CA 2.488 65.632 63.100 0.074 0.000 0.858 222 P CB 0.331 32.064 31.700 0.056 0.000 0.789 223 D N -2.632 117.822 120.400 0.089 0.000 2.106 223 D HA -0.323 4.341 4.640 0.041 0.000 0.191 223 D C 1.748 178.080 176.300 0.052 0.000 0.997 223 D CA 3.584 57.618 54.000 0.056 0.000 0.834 223 D CB -0.156 40.669 40.800 0.042 0.000 0.956 223 D HN 0.394 8.835 8.370 0.119 0.000 0.448 224 E N -1.163 119.081 120.200 0.075 0.000 2.274 224 E HA -0.201 4.174 4.350 0.041 0.000 0.194 224 E C 2.670 179.309 176.600 0.065 0.000 0.996 224 E CA 2.000 58.439 56.400 0.065 0.000 0.840 224 E CB -0.095 29.653 29.700 0.080 0.000 0.772 224 E HN -0.625 7.802 8.360 0.111 0.000 0.491 225 I N 1.189 121.801 120.570 0.069 0.000 2.113 225 I HA -0.550 3.655 4.170 0.059 0.000 0.238 225 I C 1.516 177.652 176.117 0.031 0.000 1.070 225 I CA 4.653 65.984 61.300 0.052 0.000 1.332 225 I CB -0.086 37.940 38.000 0.044 0.000 1.044 225 I HN 0.142 8.279 8.210 0.084 0.123 0.402 226 E N -0.603 119.612 120.200 0.026 0.000 2.204 226 E HA -0.399 3.956 4.350 0.007 0.000 0.194 226 E C 2.193 178.796 176.600 0.006 0.000 0.989 226 E CA 2.701 59.108 56.400 0.013 0.000 0.824 226 E CB 0.021 29.729 29.700 0.013 0.000 0.756 226 E HN -0.525 7.855 8.360 0.033 0.000 0.477 227 A N -1.018 121.809 122.820 0.013 0.000 1.930 227 A HA -0.159 4.161 4.320 0.001 0.000 0.217 227 A C 2.455 180.039 177.584 -0.000 0.000 1.175 227 A CA 2.640 54.681 52.037 0.007 0.000 0.627 227 A CB -0.504 18.503 19.000 0.012 0.000 0.815 227 A HN -0.345 7.806 8.150 0.022 0.012 0.443 228 L N -0.002 121.227 121.223 0.010 0.000 2.046 228 L HA -0.278 4.063 4.340 0.003 0.000 0.208 228 L C 1.443 178.279 176.870 -0.057 0.000 1.077 228 L CA 2.817 57.657 54.840 0.000 0.000 0.747 228 L CB -0.198 41.889 42.059 0.048 0.000 0.896 228 L HN -0.069 7.978 8.230 0.023 0.197 0.432 229 K N -3.726 116.648 120.400 -0.044 0.000 2.360 229 K HA -0.289 3.969 4.320 -0.104 0.000 0.201 229 K C 1.690 178.248 176.600 -0.071 0.000 1.046 229 K CA 2.778 59.025 56.287 -0.067 0.000 0.945 229 K CB -0.982 31.496 32.500 -0.036 0.000 0.750 229 K HN -0.211 8.029 8.250 -0.017 0.000 0.464 230 S N -0.421 115.247 115.700 -0.052 0.000 2.522 230 S HA -0.061 4.384 4.470 -0.042 0.000 0.227 230 S C 0.486 175.051 174.600 -0.058 0.000 0.986 230 S CA 1.921 60.094 58.200 -0.045 0.000 0.929 230 S CB 0.172 63.356 63.200 -0.027 0.000 0.769 230 S HN -0.475 7.660 8.310 -0.039 0.151 0.529 231 R N -0.988 119.460 120.500 -0.086 0.000 2.549 231 R HA 0.238 4.534 4.340 -0.072 0.000 0.344 231 R C -0.485 175.704 176.300 -0.186 0.000 0.979 231 R CA -0.308 55.734 56.100 -0.096 0.000 1.140 231 R CB 0.856 31.122 30.300 -0.058 0.000 1.377 231 R HN -0.119 7.906 8.270 -0.097 0.187 0.541 232 V N -1.462 118.296 119.914 -0.259 0.000 2.567 232 V HA 0.434 4.198 4.120 -0.592 0.000 0.289 232 V C -2.198 173.760 176.094 -0.227 0.000 1.049 232 V CA -3.257 58.791 62.300 -0.419 0.000 0.969 232 V CB 0.217 31.726 31.823 -0.523 0.000 0.995 232 V HN -0.833 7.238 8.190 -0.198 0.000 0.471 233 P HA 0.030 4.410 4.420 -0.067 0.000 0.267 233 P C 0.256 177.517 177.300 -0.065 0.000 1.209 233 P CA -0.190 62.860 63.100 -0.084 0.000 0.763 233 P CB 0.408 32.085 31.700 -0.037 0.000 0.816 234 A N 5.412 128.205 122.820 -0.045 0.000 2.076 234 A HA -0.249 4.047 4.320 -0.039 0.000 0.220 234 A C 0.326 177.899 177.584 -0.018 0.000 1.160 234 A CA 2.207 54.225 52.037 -0.032 0.000 0.653 234 A CB -0.569 18.416 19.000 -0.024 0.000 0.801 234 A HN 0.507 8.632 8.150 -0.042 0.000 0.455 235 N N -3.546 115.147 118.700 -0.012 0.000 2.313 235 N HA 0.015 4.755 4.740 -0.000 0.000 0.207 235 N C -1.028 174.487 175.510 0.009 0.000 1.141 235 N CA 0.559 53.609 53.050 0.000 0.000 0.830 235 N CB 0.309 38.798 38.487 0.004 0.000 1.008 235 N HN -0.117 8.216 8.380 -0.015 0.038 0.481 236 T N 0.560 115.117 114.554 0.006 0.000 3.143 236 T HA 0.119 4.490 4.350 0.036 0.000 0.312 236 T C -1.836 172.876 174.700 0.021 0.000 0.986 236 T CA -0.569 61.548 62.100 0.029 0.000 1.024 236 T CB 1.876 70.782 68.868 0.063 0.000 1.030 236 T HN -0.359 7.684 8.240 -0.011 0.191 0.448 237 S N 6.310 122.030 115.700 0.034 0.000 2.573 237 S HA 0.010 4.488 4.470 0.012 0.000 0.277 237 S C 1.725 176.366 174.600 0.069 0.000 1.346 237 S CA -0.862 57.357 58.200 0.033 0.000 1.034 237 S CB 0.982 64.200 63.200 0.031 0.000 0.879 237 S HN 0.291 8.622 8.310 0.035 0.000 0.528 238 M N 4.179 123.812 119.600 0.055 0.000 2.202 238 M HA -0.375 4.192 4.480 0.145 0.000 0.262 238 M C 1.725 178.108 176.300 0.138 0.000 1.063 238 M CA 3.519 58.883 55.300 0.107 0.000 1.097 238 M CB -0.160 32.478 32.600 0.063 0.000 1.382 238 M HN 0.543 8.850 8.290 0.028 0.000 0.413 239 S N 0.628 116.376 115.700 0.080 0.000 2.348 239 S HA -0.285 4.215 4.470 0.050 0.000 0.221 239 S C 1.577 176.213 174.600 0.061 0.000 1.033 239 S CA 3.008 61.242 58.200 0.057 0.000 1.010 239 S CB -0.440 62.781 63.200 0.034 0.000 0.891 239 S HN -0.467 7.865 8.310 0.060 0.015 0.442 240 A N 1.126 123.987 122.820 0.069 0.000 1.940 240 A HA -0.162 4.181 4.320 0.039 0.000 0.219 240 A C 1.795 179.436 177.584 0.094 0.000 1.176 240 A CA 2.490 54.566 52.037 0.065 0.000 0.631 240 A CB -1.258 17.779 19.000 0.062 0.000 0.814 240 A HN 0.031 8.220 8.150 0.064 0.000 0.446 241 Y N -0.008 120.294 120.300 0.002 0.000 2.145 241 Y HA -0.392 4.161 4.550 0.005 0.000 0.286 241 Y C 1.800 177.701 175.900 0.002 0.000 1.145 241 Y CA 3.142 61.244 58.100 0.003 0.000 1.148 241 Y CB 0.214 38.675 38.460 0.003 0.000 0.981 241 Y HN -0.009 8.316 8.280 0.229 0.092 0.507 242 I N -2.090 118.452 120.570 -0.048 0.000 2.315 242 I HA -0.489 3.525 4.170 -0.259 0.000 0.248 242 I C 2.039 178.085 176.117 -0.118 0.000 1.117 242 I CA 2.107 63.328 61.300 -0.131 0.000 1.404 242 I CB -1.356 36.627 38.000 -0.029 0.000 1.071 242 I HN 0.013 8.287 8.210 0.107 0.000 0.419 243 R N 0.240 120.705 120.500 -0.059 0.000 2.075 243 R HA -0.363 3.953 4.340 -0.040 0.000 0.232 243 R C 2.215 178.484 176.300 -0.053 0.000 1.126 243 R CA 4.082 60.157 56.100 -0.041 0.000 0.963 243 R CB 0.006 30.299 30.300 -0.012 0.000 0.858 243 R HN -0.001 8.176 8.270 -0.024 0.079 0.435 244 R N -1.714 118.748 120.500 -0.064 0.000 2.115 244 R HA -0.241 4.080 4.340 -0.031 0.000 0.230 244 R C 2.403 178.646 176.300 -0.095 0.000 1.111 244 R CA 2.978 59.042 56.100 -0.060 0.000 0.976 244 R CB -0.789 29.490 30.300 -0.036 0.000 0.870 244 R HN -0.203 8.032 8.270 -0.058 0.000 0.445 245 I N 0.673 121.133 120.570 -0.184 0.000 2.113 245 I HA -0.502 3.574 4.170 -0.156 0.000 0.238 245 I C 2.252 178.325 176.117 -0.072 0.000 1.070 245 I CA 3.843 65.035 61.300 -0.181 0.000 1.332 245 I CB -0.047 37.772 38.000 -0.303 0.000 1.044 245 I HN -0.547 7.503 8.210 -0.249 0.010 0.402 246 I N -2.722 117.804 120.570 -0.073 0.000 2.286 246 I HA -0.446 3.720 4.170 -0.005 0.000 0.248 246 I C 1.642 177.786 176.117 0.046 0.000 1.115 246 I CA 3.180 64.471 61.300 -0.015 0.000 1.392 246 I CB -0.308 37.665 38.000 -0.045 0.000 1.065 246 I HN -0.318 7.828 8.210 -0.106 0.000 0.418 247 L N 1.164 122.392 121.223 0.008 0.000 1.989 247 L HA -0.479 3.871 4.340 0.017 0.000 0.211 247 L C 1.636 178.519 176.870 0.022 0.000 1.071 247 L CA 3.628 58.476 54.840 0.013 0.000 0.749 247 L CB -0.470 41.588 42.059 -0.002 0.000 0.890 247 L HN 0.093 8.312 8.230 -0.019 0.000 0.431 248 N N -3.089 115.621 118.700 0.017 0.000 2.453 248 N HA -0.345 4.398 4.740 0.005 0.000 0.183 248 N C 2.335 177.868 175.510 0.037 0.000 1.041 248 N CA 2.956 56.016 53.050 0.016 0.000 0.900 248 N CB -0.013 38.477 38.487 0.006 0.000 0.961 248 N HN -0.357 8.025 8.380 0.002 0.000 0.443 249 H N 2.055 121.105 119.070 -0.033 0.000 2.403 249 H HA -0.098 4.444 4.556 -0.024 0.000 0.298 249 H C 2.026 177.342 175.328 -0.020 0.000 1.059 249 H CA 3.482 59.514 56.048 -0.027 0.000 1.363 249 H CB 0.530 30.273 29.762 -0.032 0.000 1.410 249 H HN -0.570 7.619 8.280 0.138 0.174 0.528 250 L N -2.626 118.625 121.223 0.046 0.000 2.141 250 L HA -0.287 4.046 4.340 -0.012 0.000 0.209 250 L C 1.288 178.129 176.870 -0.049 0.000 1.094 250 L CA 2.646 57.484 54.840 -0.002 0.000 0.763 250 L CB -0.508 41.570 42.059 0.031 0.000 0.908 250 L HN 0.154 8.445 8.230 0.101 0.000 0.437 251 E N -3.099 117.076 120.200 -0.042 0.000 2.358 251 E HA -0.270 4.058 4.350 -0.037 0.000 0.195 251 E C 0.680 177.238 176.600 -0.070 0.000 1.010 251 E CA 1.718 58.092 56.400 -0.044 0.000 0.856 251 E CB -0.059 29.625 29.700 -0.026 0.000 0.795 251 E HN -0.857 7.490 8.360 -0.022 0.000 0.504 252 D N -1.576 118.754 120.400 -0.117 0.000 2.149 252 D HA -0.101 4.482 4.640 -0.095 0.000 0.206 252 D C 0.014 176.208 176.300 -0.177 0.000 0.967 252 D CA 1.026 54.938 54.000 -0.146 0.000 0.848 252 D CB 0.826 41.516 40.800 -0.182 0.000 0.998 252 D HN -0.351 7.786 8.370 -0.129 0.156 0.474 253 E N 0.000 120.042 120.200 -0.263 0.000 0.000 253 E HA 0.000 4.275 4.350 -0.126 0.000 0.000 253 E CA 0.000 56.280 56.400 -0.200 0.000 0.000 253 E CB 0.000 29.561 29.700 -0.232 0.000 0.000 253 E HN 0.000 8.150 8.360 -0.350 0.000 0.000