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 1xtc_1_C DATA FIRST_RESID 196 DATA SEQUENCE SNTCDEKTQS LGVKFLDEYQ SKVKRQIFSG YQSDIDTHNR IKDEL 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.600 174.600 -0.000 0.000 1.055 196 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 196 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 197 N N 1.468 120.168 118.700 0.001 0.000 2.084 197 N HA -0.044 4.695 4.740 -0.001 0.000 0.190 197 N C 1.567 177.078 175.510 0.002 0.000 1.030 197 N CA 2.135 55.186 53.050 0.001 0.000 0.849 197 N CB -0.257 38.231 38.487 0.002 0.000 1.012 197 N HN 0.577 nan 8.380 nan 0.000 0.423 198 T N -0.488 114.067 114.554 0.002 0.000 2.665 198 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 198 T C 2.134 176.836 174.700 0.002 0.000 1.035 198 T CA 1.290 63.392 62.100 0.003 0.000 1.151 198 T CB -0.786 68.083 68.868 0.002 0.000 0.862 198 T HN 0.469 nan 8.240 nan 0.000 0.438 199 C N 1.573 120.873 119.300 0.000 0.000 2.436 199 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 199 C C 2.561 177.550 174.990 -0.002 0.000 1.241 199 C CA 0.988 60.005 59.018 -0.001 0.000 1.721 199 C CB -1.201 26.537 27.740 -0.003 0.000 2.043 199 C HN 0.512 nan 8.230 nan 0.000 0.472 200 D N -0.217 120.182 120.400 -0.002 0.000 2.123 200 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 200 D C 2.178 178.479 176.300 0.000 0.000 0.992 200 D CA 1.474 55.472 54.000 -0.002 0.000 0.833 200 D CB -0.344 40.455 40.800 -0.002 0.000 0.954 200 D HN 0.672 nan 8.370 nan 0.000 0.455 201 E N 0.275 120.476 120.200 0.002 0.000 2.031 201 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 201 E C 2.050 178.654 176.600 0.007 0.000 0.994 201 E CA 1.061 57.464 56.400 0.005 0.000 0.800 201 E CB 0.132 29.835 29.700 0.005 0.000 0.752 201 E HN -0.048 nan 8.360 nan 0.000 0.447 202 K N -0.171 120.232 120.400 0.006 0.000 2.103 202 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 202 K C 2.002 178.607 176.600 0.008 0.000 1.048 202 K CA 1.820 58.112 56.287 0.007 0.000 0.930 202 K CB -0.325 32.178 32.500 0.005 0.000 0.716 202 K HN 0.132 nan 8.250 nan 0.000 0.444 203 T N 1.065 115.621 114.554 0.002 0.000 2.684 203 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 203 T C 1.646 176.349 174.700 0.005 0.000 1.036 203 T CA 1.296 63.395 62.100 -0.002 0.000 1.148 203 T CB -0.226 68.636 68.868 -0.009 0.000 0.863 203 T HN 0.240 nan 8.240 nan 0.000 0.436 204 Q N 1.146 120.951 119.800 0.008 0.000 2.050 204 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 204 Q C 2.729 178.745 176.000 0.027 0.000 0.980 204 Q CA 1.642 57.455 55.803 0.016 0.000 0.840 204 Q CB -1.034 27.712 28.738 0.013 0.000 0.898 204 Q HN 0.594 nan 8.270 nan 0.000 0.424 205 S N 0.858 116.572 115.700 0.024 0.000 2.365 205 S HA -0.163 4.306 4.470 -0.001 0.000 0.225 205 S C 2.096 176.721 174.600 0.042 0.000 1.039 205 S CA 1.086 59.303 58.200 0.029 0.000 1.033 205 S CB -0.275 62.939 63.200 0.022 0.000 0.887 205 S HN 0.336 nan 8.310 nan 0.000 0.447 206 L N 0.709 121.956 121.223 0.040 0.000 1.994 206 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 206 L C 3.019 179.943 176.870 0.089 0.000 1.071 206 L CA 1.423 56.296 54.840 0.056 0.000 0.745 206 L CB -1.323 40.755 42.059 0.031 0.000 0.892 206 L HN 0.552 nan 8.230 nan 0.000 0.431 207 G N -0.576 108.261 108.800 0.061 0.000 2.421 207 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 207 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 207 G C 1.615 176.595 174.900 0.134 0.000 1.171 207 G CA 0.881 46.026 45.100 0.075 0.000 0.775 207 G HN 0.175 nan 8.290 nan 0.000 0.543 208 V N 0.907 120.876 119.914 0.092 0.000 2.295 208 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 208 V C 2.713 178.862 176.094 0.092 0.000 1.049 208 V CA 2.360 64.710 62.300 0.083 0.000 1.024 208 V CB -0.403 31.452 31.823 0.054 0.000 0.648 208 V HN 0.467 nan 8.190 nan 0.000 0.447 209 K N -0.488 119.968 120.400 0.092 0.000 2.009 209 K HA -0.266 4.053 4.320 -0.001 0.000 0.210 209 K C 2.197 178.853 176.600 0.093 0.000 1.049 209 K CA 2.317 58.651 56.287 0.079 0.000 0.929 209 K CB -0.391 32.157 32.500 0.080 0.000 0.714 209 K HN 0.392 nan 8.250 nan 0.000 0.440 210 F N 1.510 121.472 119.950 0.020 0.000 2.069 210 F HA -0.249 4.277 4.527 -0.001 0.000 0.298 210 F C 2.002 177.830 175.800 0.047 0.000 1.113 210 F CA 1.371 59.386 58.000 0.025 0.000 1.214 210 F CB -0.449 38.553 39.000 0.003 0.000 0.978 210 F HN 0.091 nan 8.300 nan 0.000 0.474 211 L N 0.876 122.217 121.223 0.196 0.000 2.042 211 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 211 L C 1.901 178.790 176.870 0.031 0.000 1.076 211 L CA 2.033 56.945 54.840 0.121 0.000 0.749 211 L CB -1.202 40.945 42.059 0.147 0.000 0.893 211 L HN 0.114 nan 8.230 nan 0.000 0.432 212 D N -0.483 119.927 120.400 0.017 0.000 2.092 212 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 212 D C 2.129 178.405 176.300 -0.040 0.000 0.994 212 D CA 1.364 55.364 54.000 0.001 0.000 0.828 212 D CB -0.052 40.754 40.800 0.010 0.000 0.963 212 D HN 0.334 nan 8.370 nan 0.000 0.450 213 E N -0.380 119.770 120.200 -0.084 0.000 2.077 213 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 213 E C 1.958 178.472 176.600 -0.144 0.000 0.989 213 E CA 0.627 56.957 56.400 -0.116 0.000 0.800 213 E CB -0.406 29.209 29.700 -0.141 0.000 0.746 213 E HN 0.401 nan 8.360 nan 0.000 0.452 214 Y N 1.311 121.425 120.300 -0.311 0.000 2.181 214 Y HA -0.264 4.285 4.550 -0.001 0.000 0.288 214 Y C 2.104 177.906 175.900 -0.164 0.000 1.146 214 Y CA 1.896 59.834 58.100 -0.272 0.000 1.164 214 Y CB -0.033 38.217 38.460 -0.351 0.000 0.982 214 Y HN 0.074 nan 8.280 nan 0.000 0.515 215 Q N -0.709 119.076 119.800 -0.025 0.000 2.096 215 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 215 Q C 2.430 178.329 176.000 -0.168 0.000 0.982 215 Q CA 1.976 57.738 55.803 -0.068 0.000 0.850 215 Q CB -0.305 28.436 28.738 0.005 0.000 0.901 215 Q HN 0.415 nan 8.270 nan 0.000 0.422 216 S N 0.807 116.423 115.700 -0.140 0.000 2.359 216 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 216 S C 1.772 176.250 174.600 -0.203 0.000 1.035 216 S CA 1.221 59.342 58.200 -0.132 0.000 1.018 216 S CB -0.093 63.053 63.200 -0.090 0.000 0.876 216 S HN 0.319 nan 8.310 nan 0.000 0.448 217 K N 1.148 121.377 120.400 -0.285 0.000 2.032 217 K HA -0.057 4.263 4.320 -0.001 0.000 0.209 217 K C 2.148 178.527 176.600 -0.368 0.000 1.048 217 K CA 1.220 57.316 56.287 -0.318 0.000 0.927 217 K CB -1.087 31.188 32.500 -0.376 0.000 0.712 217 K HN 0.314 nan 8.250 nan 0.000 0.441 218 V N 2.211 121.836 119.914 -0.482 0.000 2.255 218 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 218 V C 2.471 178.292 176.094 -0.455 0.000 1.051 218 V CA 1.866 63.913 62.300 -0.421 0.000 1.018 218 V CB -0.601 31.009 31.823 -0.355 0.000 0.641 218 V HN 0.316 nan 8.190 nan 0.000 0.445 219 K N -0.161 119.948 120.400 -0.484 0.000 2.032 219 K HA -0.236 4.083 4.320 -0.001 0.000 0.209 219 K C 2.435 178.754 176.600 -0.469 0.000 1.048 219 K CA 1.940 57.774 56.287 -0.754 0.000 0.927 219 K CB -0.313 31.972 32.500 -0.357 0.000 0.712 219 K HN 0.369 nan 8.250 nan 0.000 0.441 220 R N 1.245 121.608 120.500 -0.229 0.000 2.083 220 R HA -0.265 4.074 4.340 -0.001 0.000 0.237 220 R C 2.408 178.633 176.300 -0.126 0.000 1.137 220 R CA 2.188 58.225 56.100 -0.105 0.000 0.951 220 R CB -0.170 30.068 30.300 -0.103 0.000 0.851 220 R HN 0.138 nan 8.270 nan 0.000 0.434 221 Q N 0.759 120.440 119.800 -0.198 0.000 2.046 221 Q HA -0.135 4.204 4.340 -0.001 0.000 0.200 221 Q C 2.023 177.881 176.000 -0.238 0.000 0.975 221 Q CA 1.988 57.679 55.803 -0.186 0.000 0.836 221 Q CB -0.363 28.264 28.738 -0.186 0.000 0.896 221 Q HN 0.556 nan 8.270 nan 0.000 0.428 222 I N -0.484 119.866 120.570 -0.367 0.000 2.163 222 I HA -0.205 3.964 4.170 -0.001 0.000 0.240 222 I C 1.368 177.233 176.117 -0.420 0.000 1.081 222 I CA 1.141 62.143 61.300 -0.496 0.000 1.353 222 I CB -0.135 37.527 38.000 -0.563 0.000 1.054 222 I HN 0.185 nan 8.210 nan 0.000 0.407 223 F N 0.694 120.477 119.950 -0.278 0.000 2.102 223 F HA -0.160 4.365 4.527 -0.003 0.000 0.298 223 F C 2.976 178.727 175.800 -0.081 0.000 1.105 223 F CA 1.363 59.282 58.000 -0.135 0.000 1.239 223 F CB -1.660 37.311 39.000 -0.049 0.000 0.991 223 F HN 0.092 nan 8.300 nan 0.000 0.474 224 S N -0.078 115.684 115.700 0.103 0.000 2.359 224 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 224 S C 2.450 177.074 174.600 0.040 0.000 1.035 224 S CA 1.370 59.602 58.200 0.052 0.000 1.018 224 S CB -0.944 62.259 63.200 0.005 0.000 0.876 224 S HN 0.468 nan 8.310 nan 0.000 0.448 225 G N -0.036 108.754 108.800 -0.015 0.000 2.446 225 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 225 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 225 G C 1.166 176.123 174.900 0.095 0.000 1.168 225 G CA 0.927 46.020 45.100 -0.012 0.000 0.771 225 G HN 0.474 nan 8.290 nan 0.000 0.551 226 Y N 1.767 122.116 120.300 0.082 0.000 2.097 226 Y HA -0.183 4.366 4.550 -0.002 0.000 0.282 226 Y C 3.183 179.110 175.900 0.045 0.000 1.152 226 Y CA 1.315 59.456 58.100 0.067 0.000 1.136 226 Y CB -0.882 37.630 38.460 0.086 0.000 0.975 226 Y HN 0.491 nan 8.280 nan 0.000 0.498 227 Q N 0.564 120.495 119.800 0.220 0.000 2.436 227 Q HA -0.048 4.291 4.340 -0.001 0.000 0.209 227 Q C 1.919 177.974 176.000 0.092 0.000 0.965 227 Q CA 0.851 56.727 55.803 0.122 0.000 0.910 227 Q CB -0.643 28.145 28.738 0.085 0.000 0.980 227 Q HN 0.479 nan 8.270 nan 0.000 0.491 228 S N 2.680 118.435 115.700 0.092 0.000 2.340 228 S HA -0.269 4.200 4.470 -0.001 0.000 0.437 228 S C 1.003 175.643 174.600 0.067 0.000 1.233 228 S CA 1.673 59.913 58.200 0.066 0.000 2.531 228 S CB -0.851 62.386 63.200 0.062 0.000 1.318 228 S HN 0.365 nan 8.310 nan 0.000 0.374 229 D N 1.475 121.918 120.400 0.072 0.000 2.352 229 D HA 0.190 4.829 4.640 -0.001 0.000 0.232 229 D C 1.539 177.909 176.300 0.116 0.000 1.055 229 D CA 0.648 54.692 54.000 0.074 0.000 0.891 229 D CB -0.574 40.263 40.800 0.061 0.000 0.897 229 D HN 0.628 nan 8.370 nan 0.000 0.529 230 I N -1.755 118.880 120.570 0.107 0.000 2.163 230 I HA -0.130 4.039 4.170 -0.001 0.000 0.240 230 I C 1.425 177.604 176.117 0.103 0.000 1.081 230 I CA 1.379 62.744 61.300 0.108 0.000 1.353 230 I CB -0.366 37.674 38.000 0.067 0.000 1.054 230 I HN -0.287 nan 8.210 nan 0.000 0.407 231 D N 0.647 121.090 120.400 0.072 0.000 2.403 231 D HA -0.096 4.543 4.640 -0.001 0.000 0.227 231 D C 1.795 178.120 176.300 0.042 0.000 0.995 231 D CA 1.263 55.293 54.000 0.051 0.000 0.928 231 D CB -0.030 40.793 40.800 0.039 0.000 0.887 231 D HN 0.512 nan 8.370 nan 0.000 0.529 232 T N -1.959 112.622 114.554 0.045 0.000 3.010 232 T HA -0.027 4.323 4.350 -0.001 0.000 0.252 232 T C 1.424 176.106 174.700 -0.031 0.000 1.047 232 T CA 0.455 62.552 62.100 -0.005 0.000 1.140 232 T CB -0.223 68.627 68.868 -0.031 0.000 0.885 232 T HN 0.250 nan 8.240 nan 0.000 0.464 233 H N 1.548 120.622 119.070 0.006 0.000 2.489 233 H HA 0.095 4.652 4.556 0.001 0.000 0.293 233 H C 2.168 177.497 175.328 0.001 0.000 1.066 233 H CA 1.057 57.107 56.048 0.003 0.000 1.305 233 H CB -0.135 29.628 29.762 0.002 0.000 1.386 233 H HN 0.410 nan 8.280 nan 0.000 0.551 234 N N -0.357 118.405 118.700 0.104 0.000 2.244 234 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 234 N C 1.732 177.260 175.510 0.030 0.000 1.016 234 N CA 0.190 53.275 53.050 0.059 0.000 0.866 234 N CB 0.309 38.823 38.487 0.045 0.000 0.980 234 N HN 0.208 nan 8.380 nan 0.000 0.430 235 R N 1.200 121.707 120.500 0.011 0.000 2.009 235 R HA 0.138 4.478 4.340 -0.001 0.000 0.213 235 R C 2.142 178.438 176.300 -0.007 0.000 1.297 235 R CA 0.297 56.396 56.100 -0.001 0.000 1.008 235 R CB -0.861 29.433 30.300 -0.009 0.000 0.852 235 R HN 0.132 nan 8.270 nan 0.000 0.475 236 I N 1.536 122.093 120.570 -0.022 0.000 2.439 236 I HA -0.190 3.979 4.170 -0.001 0.000 0.251 236 I C 1.503 177.615 176.117 -0.009 0.000 1.139 236 I CA 1.064 62.353 61.300 -0.018 0.000 1.438 236 I CB -0.083 37.902 38.000 -0.025 0.000 1.085 236 I HN 0.074 nan 8.210 nan 0.000 0.427 237 K N 0.940 121.335 120.400 -0.008 0.000 2.209 237 K HA -0.202 4.118 4.320 -0.001 0.000 0.204 237 K C 1.410 178.024 176.600 0.022 0.000 1.048 237 K CA 1.304 57.602 56.287 0.018 0.000 0.940 237 K CB -0.288 32.247 32.500 0.059 0.000 0.729 237 K HN 0.253 nan 8.250 nan 0.000 0.451 238 D N -0.527 119.885 120.400 0.019 0.000 2.305 238 D HA -0.027 4.612 4.640 -0.001 0.000 0.206 238 D C 0.225 176.530 176.300 0.009 0.000 0.974 238 D CA 0.667 54.677 54.000 0.017 0.000 0.871 238 D CB 0.400 41.211 40.800 0.019 0.000 0.947 238 D HN -0.042 nan 8.370 nan 0.000 0.516 239 E N 0.214 120.416 120.200 0.005 0.000 3.575 239 E HA 0.402 4.751 4.350 -0.001 0.000 0.201 239 E C -0.528 176.072 176.600 0.001 0.000 0.999 239 E CA -0.252 56.149 56.400 0.002 0.000 1.315 239 E CB 0.568 30.268 29.700 0.001 0.000 1.146 239 E HN 0.164 nan 8.360 nan 0.000 0.453 240 L N 0.000 121.224 121.223 0.002 0.000 2.949 240 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 240 L CA 0.000 54.841 54.840 0.001 0.000 0.813 240 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502