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 3ld0_1_C DATA FIRST_RESID 201 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.298 176.300 -0.003 0.000 1.140 201 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 201 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 202 V N 4.345 124.256 119.914 -0.004 0.000 2.626 202 V HA -0.021 4.099 4.120 0.000 0.000 0.252 202 V C 0.655 176.746 176.094 -0.006 0.000 1.067 202 V CA 1.466 63.762 62.300 -0.006 0.000 1.081 202 V CB -0.301 31.517 31.823 -0.009 0.000 0.686 202 V HN 0.650 nan 8.190 nan 0.000 0.468 203 I N 0.144 120.712 120.570 -0.004 0.000 2.503 203 I HA 0.564 4.734 4.170 0.000 0.000 0.282 203 I C -0.085 176.032 176.117 0.001 0.000 1.059 203 I CA -0.282 61.017 61.300 -0.002 0.000 1.081 203 I CB 1.427 39.426 38.000 -0.002 0.000 1.210 203 I HN 0.082 nan 8.210 nan 0.000 0.450 204 A N 3.956 126.777 122.820 0.002 0.000 2.256 204 A HA 0.547 4.868 4.320 0.000 0.000 0.318 204 A C 1.194 178.780 177.584 0.005 0.000 1.103 204 A CA -0.264 51.775 52.037 0.003 0.000 0.860 204 A CB 0.657 19.659 19.000 0.002 0.000 1.182 204 A HN 0.685 nan 8.150 nan 0.000 0.501 205 T N 0.916 115.473 114.554 0.006 0.000 2.699 205 T HA -0.175 4.175 4.350 0.000 0.000 0.268 205 T C 1.343 176.047 174.700 0.006 0.000 1.036 205 T CA 2.099 64.203 62.100 0.007 0.000 1.147 205 T CB -0.409 68.463 68.868 0.007 0.000 0.862 205 T HN 0.880 nan 8.240 nan 0.000 0.446 206 D N 1.241 121.644 120.400 0.005 0.000 2.350 206 D HA -0.099 4.542 4.640 0.000 0.000 0.216 206 D C 1.147 177.449 176.300 0.004 0.000 0.968 206 D CA 0.647 54.650 54.000 0.004 0.000 0.894 206 D CB -0.370 40.432 40.800 0.003 0.000 0.909 206 D HN 0.259 nan 8.370 nan 0.000 0.520 207 D N -0.225 120.177 120.400 0.004 0.000 2.348 207 D HA 0.097 4.737 4.640 0.000 0.000 0.211 207 D C 1.898 178.201 176.300 0.006 0.000 0.998 207 D CA 0.218 54.220 54.000 0.003 0.000 0.873 207 D CB 0.568 41.369 40.800 0.001 0.000 0.925 207 D HN 0.336 nan 8.370 nan 0.000 0.524 208 L N -0.054 121.174 121.223 0.008 0.000 2.577 208 L HA 0.218 4.558 4.340 0.000 0.000 0.225 208 L C 0.615 177.493 176.870 0.013 0.000 1.053 208 L CA 0.143 54.991 54.840 0.013 0.000 0.866 208 L CB 0.422 42.490 42.059 0.016 0.000 1.132 208 L HN -0.082 nan 8.230 nan 0.000 0.486 209 E N -0.343 119.864 120.200 0.011 0.000 2.392 209 E HA 0.521 4.871 4.350 0.000 0.000 0.279 209 E C -1.151 175.454 176.600 0.008 0.000 0.964 209 E CA -0.802 55.605 56.400 0.010 0.000 0.777 209 E CB 2.138 31.845 29.700 0.012 0.000 1.249 209 E HN -0.065 nan 8.360 nan 0.000 0.449 210 T N -1.274 113.285 114.554 0.007 0.000 2.906 210 T HA 0.417 4.767 4.350 0.000 0.000 0.295 210 T C -0.026 174.677 174.700 0.006 0.000 1.075 210 T CA -0.786 61.317 62.100 0.006 0.000 1.005 210 T CB 1.430 70.301 68.868 0.005 0.000 1.136 210 T HN 0.375 nan 8.240 nan 0.000 0.498 211 T N 1.594 116.151 114.554 0.005 0.000 2.933 211 T HA 0.098 4.448 4.350 0.000 0.000 0.306 211 T C 0.749 175.452 174.700 0.005 0.000 1.045 211 T CA -0.189 61.914 62.100 0.005 0.000 1.143 211 T CB -0.215 68.655 68.868 0.004 0.000 1.003 211 T HN 0.960 nan 8.240 nan 0.000 0.540 212 C N 7.712 127.015 119.300 0.005 0.000 2.648 212 C HA 0.237 4.697 4.460 0.000 0.000 0.419 212 C C -0.448 174.545 174.990 0.004 0.000 1.352 212 C CA -1.792 57.228 59.018 0.005 0.000 1.816 212 C CB 0.059 27.802 27.740 0.005 0.000 2.598 212 C HN 0.696 nan 8.230 nan 0.000 0.598 213 P HA -0.084 nan 4.420 nan 0.000 0.225 213 P C 1.108 178.409 177.300 0.003 0.000 1.156 213 P CA 1.232 64.334 63.100 0.003 0.000 0.787 213 P CB -0.041 31.660 31.700 0.003 0.000 0.802 214 N N 0.693 119.395 118.700 0.003 0.000 2.251 214 N HA -0.072 4.669 4.740 0.000 0.000 0.181 214 N C 1.500 177.012 175.510 0.003 0.000 1.019 214 N CA 1.513 54.565 53.050 0.003 0.000 0.862 214 N CB -0.243 38.246 38.487 0.003 0.000 0.992 214 N HN 0.176 nan 8.380 nan 0.000 0.429 215 C N -0.381 118.921 119.300 0.003 0.000 3.038 215 C HA 0.451 4.911 4.460 0.000 0.000 0.279 215 C C 0.452 175.444 174.990 0.003 0.000 1.276 215 C CA -0.559 58.461 59.018 0.003 0.000 1.697 215 C CB -1.105 26.637 27.740 0.004 0.000 2.032 215 C HN 0.343 nan 8.230 nan 0.000 0.636 216 N N 1.325 120.026 118.700 0.003 0.000 2.725 216 N HA -0.156 4.584 4.740 0.000 0.000 0.249 216 N C 1.107 176.618 175.510 0.003 0.000 1.103 216 N CA 1.961 55.012 53.050 0.003 0.000 0.707 216 N CB -1.641 36.848 38.487 0.002 0.000 1.043 216 N HN 1.448 nan 8.380 nan 0.000 0.553 217 G N -2.202 106.600 108.800 0.004 0.000 2.213 217 G HA2 -0.358 3.602 3.960 0.000 0.000 0.236 217 G HA3 -0.358 3.602 3.960 0.000 0.000 0.236 217 G C 1.030 175.932 174.900 0.004 0.000 0.991 217 G CA 1.246 46.348 45.100 0.004 0.000 0.629 217 G HN 1.114 nan 8.290 nan 0.000 0.517 218 S N 0.154 115.856 115.700 0.003 0.000 2.423 218 S HA 0.319 4.789 4.470 0.000 0.000 0.231 218 S C 2.526 177.128 174.600 0.004 0.000 1.014 218 S CA 1.745 59.947 58.200 0.003 0.000 0.965 218 S CB -0.344 62.858 63.200 0.003 0.000 0.785 218 S HN 2.442 nan 8.310 nan 0.000 0.495 219 G N 1.207 110.009 108.800 0.004 0.000 2.155 219 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 219 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 219 G C 0.037 174.939 174.900 0.004 0.000 0.983 219 G CA 0.278 45.380 45.100 0.004 0.000 0.676 219 G HN 0.572 nan 8.290 nan 0.000 0.528 220 R N -0.174 120.328 120.500 0.003 0.000 2.807 220 R HA 0.678 5.019 4.340 0.000 0.000 0.276 220 R C -0.313 175.989 176.300 0.003 0.000 0.979 220 R CA -0.826 55.276 56.100 0.003 0.000 0.928 220 R CB 1.651 31.952 30.300 0.003 0.000 1.191 220 R HN 0.415 nan 8.270 nan 0.000 0.471 221 E N 1.842 122.044 120.200 0.003 0.000 4.139 221 E HA 0.089 4.439 4.350 0.000 0.000 0.227 221 E C -0.805 175.796 176.600 0.002 0.000 1.187 221 E CA -0.227 56.174 56.400 0.003 0.000 1.324 221 E CB 0.462 30.163 29.700 0.003 0.000 1.207 221 E HN 0.317 nan 8.360 nan 0.000 0.422 222 E N 1.766 121.967 120.200 0.002 0.000 3.225 222 E HA -0.129 4.221 4.350 0.000 0.000 0.289 222 E C -1.652 174.950 176.600 0.002 0.000 0.885 222 E CA 0.060 56.461 56.400 0.002 0.000 0.986 222 E CB 0.280 29.982 29.700 0.002 0.000 0.971 222 E HN 0.419 nan 8.360 nan 0.000 0.508 223 P HA 0.162 nan 4.420 nan 0.000 0.254 223 P C -0.208 177.093 177.300 0.002 0.000 1.494 223 P CA 0.232 63.333 63.100 0.002 0.000 0.961 223 P CB 0.708 32.409 31.700 0.002 0.000 1.493 224 E N 0.741 120.942 120.200 0.002 0.000 2.316 224 E HA 0.497 4.847 4.350 0.000 0.000 0.258 224 E C -2.748 173.854 176.600 0.003 0.000 0.952 224 E CA -2.517 53.885 56.400 0.002 0.000 0.818 224 E CB 0.529 30.230 29.700 0.002 0.000 1.260 224 E HN -0.003 nan 8.360 nan 0.000 0.416 225 P HA 0.098 nan 4.420 nan 0.000 0.279 225 P C -0.079 177.223 177.300 0.004 0.000 1.239 225 P CA -0.491 62.611 63.100 0.004 0.000 0.789 225 P CB 0.472 32.175 31.700 0.004 0.000 0.933 226 C N 5.993 125.295 119.300 0.004 0.000 2.592 226 C HA 0.100 4.560 4.460 0.000 0.000 0.408 226 C C -0.953 174.040 174.990 0.005 0.000 1.436 226 C CA -1.024 57.996 59.018 0.004 0.000 1.595 226 C CB -1.075 26.668 27.740 0.004 0.000 2.487 226 C HN 0.498 nan 8.230 nan 0.000 0.610 227 P HA -0.067 nan 4.420 nan 0.000 0.226 227 P C 1.249 178.552 177.300 0.006 0.000 1.153 227 P CA 1.230 64.333 63.100 0.005 0.000 0.777 227 P CB -0.014 31.689 31.700 0.004 0.000 0.794 228 K N -0.052 120.352 120.400 0.006 0.000 2.211 228 K HA -0.020 4.300 4.320 0.000 0.000 0.201 228 K C 1.227 177.831 176.600 0.007 0.000 1.052 228 K CA 1.263 57.554 56.287 0.006 0.000 0.973 228 K CB -0.055 32.449 32.500 0.006 0.000 0.766 228 K HN 0.235 nan 8.250 nan 0.000 0.466 229 C N 0.038 119.342 119.300 0.007 0.000 3.104 229 C HA 0.418 4.878 4.460 0.000 0.000 0.284 229 C C 0.943 175.937 174.990 0.008 0.000 1.326 229 C CA -0.878 58.145 59.018 0.008 0.000 1.725 229 C CB -0.537 27.208 27.740 0.007 0.000 2.156 229 C HN 0.539 nan 8.230 nan 0.000 0.638 230 L N 1.597 122.824 121.223 0.007 0.000 3.737 230 L HA -0.193 4.147 4.340 0.000 0.000 0.418 230 L C 1.162 178.036 176.870 0.007 0.000 1.216 230 L CA 1.506 56.351 54.840 0.007 0.000 0.915 230 L CB -1.602 40.462 42.059 0.008 0.000 1.834 230 L HN 1.262 nan 8.230 nan 0.000 0.943 231 G N -0.525 108.279 108.800 0.006 0.000 2.179 231 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 231 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 231 G C 1.000 175.904 174.900 0.006 0.000 0.977 231 G CA 0.558 45.662 45.100 0.005 0.000 0.641 231 G HN 0.544 nan 8.290 nan 0.000 0.533 232 K N 0.057 120.461 120.400 0.007 0.000 2.296 232 K HA 0.333 4.653 4.320 0.000 0.000 0.200 232 K C 2.147 178.751 176.600 0.007 0.000 1.048 232 K CA 0.780 57.071 56.287 0.007 0.000 0.966 232 K CB -0.074 32.431 32.500 0.009 0.000 0.754 232 K HN 1.300 nan 8.250 nan 0.000 0.466 233 G N 1.273 110.077 108.800 0.006 0.000 2.212 233 G HA2 -0.277 3.683 3.960 0.000 0.000 0.266 233 G HA3 -0.277 3.683 3.960 0.000 0.000 0.266 233 G C 0.211 175.115 174.900 0.006 0.000 0.978 233 G CA 0.525 45.629 45.100 0.006 0.000 0.632 233 G HN 0.270 nan 8.290 nan 0.000 0.537 234 V N -1.325 118.593 119.914 0.007 0.000 3.040 234 V HA 0.915 5.035 4.120 0.000 0.000 0.312 234 V C 0.116 176.215 176.094 0.009 0.000 1.115 234 V CA -1.031 61.273 62.300 0.008 0.000 0.998 234 V CB 2.139 33.967 31.823 0.008 0.000 1.042 234 V HN 1.104 nan 8.190 nan 0.000 0.433 235 I N -0.254 120.321 120.570 0.009 0.000 2.785 235 I HA 0.680 4.850 4.170 0.000 0.000 0.302 235 I C -0.578 175.546 176.117 0.011 0.000 1.069 235 I CA -1.156 60.150 61.300 0.010 0.000 1.045 235 I CB 2.101 40.107 38.000 0.009 0.000 1.236 235 I HN 0.617 nan 8.210 nan 0.000 0.429 236 L N 2.933 124.164 121.223 0.014 0.000 2.439 236 L HA 0.325 4.665 4.340 0.000 0.000 0.269 236 L C 0.933 177.810 176.870 0.012 0.000 1.179 236 L CA -0.233 54.617 54.840 0.016 0.000 0.828 236 L CB 0.926 42.998 42.059 0.022 0.000 1.106 236 L HN 0.843 nan 8.230 nan 0.000 0.467 237 T N -1.207 113.354 114.554 0.011 0.000 2.849 237 T HA 0.442 4.792 4.350 0.000 0.000 0.276 237 T C 1.097 175.802 174.700 0.007 0.000 0.971 237 T CA -0.197 61.907 62.100 0.007 0.000 0.949 237 T CB 1.448 70.319 68.868 0.006 0.000 1.093 237 T HN 0.601 nan 8.240 nan 0.000 0.545 238 A N 0.072 122.894 122.820 0.002 0.000 1.877 238 A HA -0.109 4.211 4.320 0.000 0.000 0.216 238 A C 2.411 179.996 177.584 0.003 0.000 1.186 238 A CA 2.112 54.148 52.037 -0.001 0.000 0.620 238 A CB -1.388 17.608 19.000 -0.007 0.000 0.822 238 A HN 0.888 nan 8.150 nan 0.000 0.443 239 Q N -0.032 119.769 119.800 0.003 0.000 2.061 239 Q HA -0.080 4.261 4.340 0.000 0.000 0.204 239 Q C 1.936 177.946 176.000 0.017 0.000 0.984 239 Q CA 2.465 58.271 55.803 0.004 0.000 0.846 239 Q CB -1.083 27.656 28.738 0.000 0.000 0.902 239 Q HN 0.491 nan 8.270 nan 0.000 0.421 240 G N -0.664 108.149 108.800 0.020 0.000 2.422 240 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 240 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 240 G C 1.565 176.493 174.900 0.047 0.000 1.146 240 G CA 0.956 46.075 45.100 0.031 0.000 0.769 240 G HN 0.457 nan 8.290 nan 0.000 0.547 241 S N -0.157 115.567 115.700 0.040 0.000 2.368 241 S HA -0.112 4.359 4.470 0.000 0.000 0.224 241 S C 2.509 177.157 174.600 0.080 0.000 1.029 241 S CA 2.154 60.385 58.200 0.052 0.000 0.988 241 S CB -0.569 62.645 63.200 0.024 0.000 0.838 241 S HN 0.343 nan 8.310 nan 0.000 0.462 242 T N 2.503 117.090 114.554 0.055 0.000 2.788 242 T HA 0.047 4.398 4.350 0.000 0.000 0.268 242 T C 1.684 176.469 174.700 0.140 0.000 1.044 242 T CA 1.339 63.482 62.100 0.072 0.000 1.139 242 T CB -0.287 68.593 68.868 0.021 0.000 0.867 242 T HN 0.307 nan 8.240 nan 0.000 0.454 243 L N 0.207 121.497 121.223 0.112 0.000 2.072 243 L HA 0.079 4.420 4.340 0.000 0.000 0.205 243 L C 2.495 179.486 176.870 0.202 0.000 1.079 243 L CA 0.808 55.736 54.840 0.148 0.000 0.752 243 L CB -0.418 41.693 42.059 0.087 0.000 0.906 243 L HN 0.236 nan 8.230 nan 0.000 0.436 244 L N -0.589 120.722 121.223 0.145 0.000 2.046 244 L HA -0.273 4.067 4.340 0.000 0.000 0.208 244 L C 2.762 179.707 176.870 0.125 0.000 1.077 244 L CA 1.461 56.370 54.840 0.115 0.000 0.747 244 L CB -0.597 41.513 42.059 0.084 0.000 0.896 244 L HN 0.465 nan 8.230 nan 0.000 0.432 245 H N -0.725 118.388 119.070 0.071 0.000 2.353 245 H HA -0.272 4.285 4.556 0.000 0.000 0.300 245 H C 2.152 177.519 175.328 0.066 0.000 1.090 245 H CA 2.229 58.306 56.048 0.049 0.000 1.327 245 H CB -0.196 29.599 29.762 0.054 0.000 1.383 245 H HN 0.390 nan 8.280 nan 0.000 0.508 246 F N 1.333 121.356 119.950 0.121 0.000 2.075 246 F HA -0.196 4.331 4.527 0.000 0.000 0.297 246 F C 2.358 178.206 175.800 0.081 0.000 1.113 246 F CA 1.135 59.208 58.000 0.121 0.000 1.218 246 F CB -0.496 38.592 39.000 0.147 0.000 0.984 246 F HN 0.035 nan 8.300 nan 0.000 0.472 247 I N 1.025 121.593 120.570 -0.003 0.000 2.127 247 I HA -0.289 3.881 4.170 0.000 0.000 0.241 247 I C 2.269 178.250 176.117 -0.226 0.000 1.075 247 I CA 1.614 62.829 61.300 -0.142 0.000 1.334 247 I CB -1.468 36.548 38.000 0.027 0.000 1.040 247 I HN 0.232 nan 8.210 nan 0.000 0.405 248 K N 0.564 120.850 120.400 -0.190 0.000 2.147 248 K HA -0.217 4.103 4.320 0.000 0.000 0.205 248 K C 2.114 178.439 176.600 -0.458 0.000 1.049 248 K CA 1.251 57.396 56.287 -0.236 0.000 0.936 248 K CB -0.144 32.257 32.500 -0.165 0.000 0.722 248 K HN 0.256 nan 8.250 nan 0.000 0.446 249 K N 0.466 120.517 120.400 -0.581 0.000 2.057 249 K HA -0.148 4.172 4.320 0.000 0.000 0.206 249 K C 1.649 177.616 176.600 -1.055 0.000 1.050 249 K CA 1.285 57.070 56.287 -0.837 0.000 0.935 249 K CB 0.080 32.106 32.500 -0.790 0.000 0.715 249 K HN 0.297 nan 8.250 nan 0.000 0.439 250 H N -0.688 118.005 119.070 -0.628 0.000 2.563 250 H HA 0.114 4.670 4.556 0.000 0.000 0.264 250 H C 1.736 176.868 175.328 -0.327 0.000 0.957 250 H CA 0.797 56.558 56.048 -0.479 0.000 1.173 250 H CB 0.552 29.991 29.762 -0.539 0.000 1.420 250 H HN 0.251 nan 8.280 nan 0.000 0.551 251 I N -1.505 118.918 120.570 -0.244 0.000 3.443 251 I HA -0.030 4.140 4.170 0.000 0.000 0.277 251 I C 0.837 176.952 176.117 -0.004 0.000 1.169 251 I CA 0.407 61.655 61.300 -0.086 0.000 1.419 251 I CB 0.419 38.377 38.000 -0.070 0.000 1.331 251 I HN 0.155 nan 8.210 nan 0.000 0.458 252 H N -0.429 118.578 119.070 -0.105 0.000 4.687 252 H HA -0.162 4.394 4.556 0.000 0.000 0.083 252 H C -0.067 175.219 175.328 -0.069 0.000 0.607 252 H CA 1.453 57.443 56.048 -0.098 0.000 1.007 252 H CB -0.645 29.066 29.762 -0.086 0.000 0.425 252 H HN 0.298 nan 8.280 nan 0.000 0.783 253 E N 0.000 120.240 120.200 0.067 0.000 0.000 253 E HA 0.000 4.350 4.350 0.000 0.000 0.000 253 E CA 0.000 56.416 56.400 0.027 0.000 0.000 253 E CB 0.000 29.715 29.700 0.025 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000