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_1 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 3.885 123.796 119.914 -0.004 0.000 2.287 202 V HA -0.105 4.016 4.120 0.002 0.000 0.248 202 V C 0.809 176.900 176.094 -0.006 0.000 1.053 202 V CA 1.650 63.946 62.300 -0.006 0.000 1.027 202 V CB -0.236 31.582 31.823 -0.009 0.000 0.646 202 V HN 0.660 nan 8.190 nan 0.000 0.447 203 I N 0.237 120.805 120.570 -0.004 0.000 2.437 203 I HA 0.552 4.723 4.170 0.002 0.000 0.279 203 I C 0.044 176.162 176.117 0.001 0.000 1.028 203 I CA -0.296 61.002 61.300 -0.002 0.000 1.142 203 I CB 1.237 39.236 38.000 -0.002 0.000 1.266 203 I HN 0.153 nan 8.210 nan 0.000 0.461 204 A N 4.224 127.045 122.820 0.002 0.000 2.242 204 A HA 0.503 4.824 4.320 0.002 0.000 0.304 204 A C 1.236 178.823 177.584 0.005 0.000 1.100 204 A CA -0.248 51.791 52.037 0.003 0.000 0.860 204 A CB 0.561 19.562 19.000 0.002 0.000 1.168 204 A HN 0.667 nan 8.150 nan 0.000 0.503 205 T N 0.821 115.379 114.554 0.006 0.000 2.684 205 T HA -0.174 4.177 4.350 0.002 0.000 0.267 205 T C 1.365 176.069 174.700 0.007 0.000 1.036 205 T CA 2.187 64.291 62.100 0.007 0.000 1.148 205 T CB -0.482 68.390 68.868 0.007 0.000 0.863 205 T HN 0.896 nan 8.240 nan 0.000 0.436 206 D N 1.393 121.796 120.400 0.005 0.000 2.351 206 D HA -0.112 4.529 4.640 0.002 0.000 0.216 206 D C 1.245 177.547 176.300 0.004 0.000 0.968 206 D CA 0.739 54.742 54.000 0.004 0.000 0.899 206 D CB -0.429 40.373 40.800 0.003 0.000 0.907 206 D HN 0.305 nan 8.370 nan 0.000 0.514 207 D N -0.337 120.065 120.400 0.004 0.000 2.348 207 D HA 0.082 4.723 4.640 0.002 0.000 0.211 207 D C 1.899 178.202 176.300 0.006 0.000 0.998 207 D CA 0.235 54.237 54.000 0.003 0.000 0.873 207 D CB 0.576 41.377 40.800 0.001 0.000 0.925 207 D HN 0.346 nan 8.370 nan 0.000 0.524 208 L N 0.032 121.260 121.223 0.009 0.000 2.500 208 L HA 0.194 4.535 4.340 0.002 0.000 0.219 208 L C 0.729 177.608 176.870 0.014 0.000 1.057 208 L CA 0.206 55.054 54.840 0.013 0.000 0.854 208 L CB 0.395 42.464 42.059 0.017 0.000 1.078 208 L HN -0.067 nan 8.230 nan 0.000 0.480 209 E N -0.311 119.896 120.200 0.012 0.000 2.390 209 E HA 0.506 4.857 4.350 0.002 0.000 0.277 209 E C -1.155 175.451 176.600 0.008 0.000 0.939 209 E CA -0.791 55.616 56.400 0.011 0.000 0.769 209 E CB 2.179 31.886 29.700 0.013 0.000 1.251 209 E HN -0.061 nan 8.360 nan 0.000 0.450 210 T N -1.300 113.259 114.554 0.008 0.000 2.906 210 T HA 0.429 4.780 4.350 0.002 0.000 0.295 210 T C -0.028 174.676 174.700 0.006 0.000 1.075 210 T CA -0.778 61.325 62.100 0.006 0.000 1.005 210 T CB 1.384 70.255 68.868 0.005 0.000 1.136 210 T HN 0.388 nan 8.240 nan 0.000 0.498 211 T N 1.481 116.039 114.554 0.005 0.000 2.946 211 T HA 0.115 4.466 4.350 0.002 0.000 0.312 211 T C 0.721 175.424 174.700 0.005 0.000 1.066 211 T CA -0.266 61.837 62.100 0.005 0.000 1.138 211 T CB -0.168 68.702 68.868 0.004 0.000 1.014 211 T HN 0.961 nan 8.240 nan 0.000 0.544 212 C N 7.248 126.551 119.300 0.005 0.000 2.632 212 C HA 0.273 4.734 4.460 0.002 0.000 0.415 212 C C -0.582 174.411 174.990 0.004 0.000 1.332 212 C CA -1.821 57.201 59.018 0.005 0.000 1.874 212 C CB 0.058 27.802 27.740 0.006 0.000 2.596 212 C HN 0.693 nan 8.230 nan 0.000 0.590 213 P HA -0.046 nan 4.420 nan 0.000 0.227 213 P C 0.915 178.217 177.300 0.003 0.000 1.161 213 P CA 1.230 64.332 63.100 0.004 0.000 0.788 213 P CB 0.025 31.727 31.700 0.003 0.000 0.822 214 N N 0.389 119.091 118.700 0.004 0.000 2.333 214 N HA -0.077 4.664 4.740 0.002 0.000 0.178 214 N C 1.390 176.902 175.510 0.003 0.000 1.018 214 N CA 1.184 54.236 53.050 0.004 0.000 0.882 214 N CB -0.444 38.046 38.487 0.004 0.000 0.984 214 N HN 0.197 nan 8.380 nan 0.000 0.434 215 C N -2.285 117.017 119.300 0.004 0.000 3.491 215 C HA 0.490 4.951 4.460 0.002 0.000 0.298 215 C C 0.360 175.352 174.990 0.003 0.000 1.424 215 C CA -0.639 58.381 59.018 0.003 0.000 1.772 215 C CB -1.010 26.733 27.740 0.004 0.000 2.447 215 C HN 0.259 nan 8.230 nan 0.000 0.670 216 N N 1.532 120.234 118.700 0.003 0.000 2.721 216 N HA -0.140 4.601 4.740 0.002 0.000 0.249 216 N C 1.148 176.660 175.510 0.003 0.000 1.072 216 N CA 2.027 55.078 53.050 0.003 0.000 0.710 216 N CB -1.555 36.934 38.487 0.003 0.000 0.993 216 N HN 1.518 nan 8.380 nan 0.000 0.547 217 G N -2.247 106.556 108.800 0.004 0.000 2.241 217 G HA2 -0.372 3.589 3.960 0.002 0.000 0.244 217 G HA3 -0.372 3.589 3.960 0.002 0.000 0.244 217 G C 1.115 176.017 174.900 0.004 0.000 0.998 217 G CA 1.220 46.322 45.100 0.004 0.000 0.621 217 G HN 1.134 nan 8.290 nan 0.000 0.519 218 S N 0.190 115.892 115.700 0.004 0.000 2.382 218 S HA 0.260 4.731 4.470 0.002 0.000 0.228 218 S C 2.737 177.339 174.600 0.004 0.000 1.027 218 S CA 2.122 60.324 58.200 0.003 0.000 0.991 218 S CB -0.529 62.672 63.200 0.003 0.000 0.823 218 S HN 2.529 nan 8.310 nan 0.000 0.469 219 G N 0.950 109.753 108.800 0.004 0.000 2.179 219 G HA2 -0.215 3.746 3.960 0.002 0.000 0.260 219 G HA3 -0.215 3.746 3.960 0.002 0.000 0.260 219 G C 0.172 175.074 174.900 0.004 0.000 0.977 219 G CA 0.293 45.396 45.100 0.004 0.000 0.641 219 G HN 0.604 nan 8.290 nan 0.000 0.533 220 R N 0.171 120.673 120.500 0.004 0.000 2.787 220 R HA 0.718 5.059 4.340 0.002 0.000 0.271 220 R C -0.051 176.251 176.300 0.003 0.000 0.993 220 R CA -0.621 55.481 56.100 0.003 0.000 0.993 220 R CB 1.406 31.708 30.300 0.003 0.000 1.155 220 R HN 0.433 nan 8.270 nan 0.000 0.486 221 E N 1.527 121.729 120.200 0.003 0.000 4.230 221 E HA 0.070 4.421 4.350 0.002 0.000 0.218 221 E C -0.850 175.752 176.600 0.003 0.000 1.140 221 E CA -0.186 56.215 56.400 0.003 0.000 1.405 221 E CB 0.390 30.092 29.700 0.003 0.000 1.193 221 E HN 0.332 nan 8.360 nan 0.000 0.423 222 E N 1.623 121.825 120.200 0.002 0.000 3.513 222 E HA -0.143 4.208 4.350 0.002 0.000 0.295 222 E C -1.680 174.921 176.600 0.002 0.000 0.838 222 E CA 0.240 56.641 56.400 0.002 0.000 0.995 222 E CB 0.268 29.969 29.700 0.002 0.000 0.968 222 E HN 0.402 nan 8.360 nan 0.000 0.532 223 P HA 0.164 nan 4.420 nan 0.000 0.254 223 P C -0.142 177.159 177.300 0.002 0.000 1.494 223 P CA 0.215 63.316 63.100 0.002 0.000 0.961 223 P CB 0.744 32.445 31.700 0.002 0.000 1.493 224 E N 1.190 121.391 120.200 0.002 0.000 2.281 224 E HA 0.449 4.800 4.350 0.002 0.000 0.257 224 E C -2.615 173.986 176.600 0.003 0.000 0.971 224 E CA -2.336 54.066 56.400 0.003 0.000 0.839 224 E CB 0.801 30.503 29.700 0.003 0.000 1.238 224 E HN 0.078 nan 8.360 nan 0.000 0.412 225 P HA 0.084 nan 4.420 nan 0.000 0.282 225 P C 0.057 177.360 177.300 0.004 0.000 1.249 225 P CA -0.435 62.667 63.100 0.004 0.000 0.806 225 P CB 0.670 32.373 31.700 0.004 0.000 0.984 226 C N 5.347 124.650 119.300 0.004 0.000 2.638 226 C HA 0.111 4.572 4.460 0.002 0.000 0.410 226 C C -1.021 173.972 174.990 0.005 0.000 1.404 226 C CA -1.073 57.947 59.018 0.005 0.000 1.651 226 C CB -1.140 26.603 27.740 0.005 0.000 2.495 226 C HN 0.439 nan 8.230 nan 0.000 0.606 227 P HA -0.039 nan 4.420 nan 0.000 0.230 227 P C 1.179 178.483 177.300 0.007 0.000 1.158 227 P CA 1.134 64.238 63.100 0.006 0.000 0.769 227 P CB -0.025 31.678 31.700 0.005 0.000 0.807 228 K N -0.090 120.314 120.400 0.006 0.000 2.242 228 K HA -0.006 4.315 4.320 0.002 0.000 0.200 228 K C 1.212 177.817 176.600 0.008 0.000 1.050 228 K CA 1.178 57.470 56.287 0.007 0.000 0.981 228 K CB -0.004 32.499 32.500 0.006 0.000 0.795 228 K HN 0.224 nan 8.250 nan 0.000 0.477 229 C N -0.372 118.933 119.300 0.008 0.000 3.104 229 C HA 0.447 4.908 4.460 0.002 0.000 0.284 229 C C 0.994 175.990 174.990 0.009 0.000 1.326 229 C CA -0.830 58.193 59.018 0.009 0.000 1.725 229 C CB -0.992 26.753 27.740 0.008 0.000 2.156 229 C HN 0.568 nan 8.230 nan 0.000 0.638 230 L N 1.290 122.518 121.223 0.008 0.000 3.737 230 L HA -0.215 4.126 4.340 0.002 0.000 0.418 230 L C 1.331 178.205 176.870 0.007 0.000 1.216 230 L CA 0.902 55.746 54.840 0.008 0.000 0.915 230 L CB -1.304 40.760 42.059 0.009 0.000 1.834 230 L HN 0.989 nan 8.230 nan 0.000 0.943 231 G N -1.145 107.659 108.800 0.006 0.000 2.179 231 G HA2 -0.350 3.611 3.960 0.002 0.000 0.260 231 G HA3 -0.350 3.611 3.960 0.002 0.000 0.260 231 G C 0.864 175.768 174.900 0.006 0.000 0.977 231 G CA 0.532 45.635 45.100 0.006 0.000 0.641 231 G HN 0.526 nan 8.290 nan 0.000 0.533 232 K N -0.102 120.303 120.400 0.007 0.000 2.103 232 K HA 0.294 4.615 4.320 0.002 0.000 0.204 232 K C 2.138 178.742 176.600 0.007 0.000 1.052 232 K CA 1.012 57.303 56.287 0.007 0.000 0.945 232 K CB -0.135 32.370 32.500 0.009 0.000 0.722 232 K HN 1.363 nan 8.250 nan 0.000 0.443 233 G N 0.989 109.793 108.800 0.007 0.000 2.175 233 G HA2 -0.240 3.721 3.960 0.002 0.000 0.244 233 G HA3 -0.240 3.721 3.960 0.002 0.000 0.244 233 G C 0.099 175.003 174.900 0.006 0.000 0.982 233 G CA 0.207 45.310 45.100 0.006 0.000 0.641 233 G HN 0.281 nan 8.290 nan 0.000 0.527 234 V N -1.222 118.696 119.914 0.008 0.000 3.078 234 V HA 0.922 5.043 4.120 0.002 0.000 0.311 234 V C 0.053 176.153 176.094 0.010 0.000 1.138 234 V CA -0.966 61.339 62.300 0.008 0.000 1.007 234 V CB 2.158 33.986 31.823 0.009 0.000 1.045 234 V HN 1.201 nan 8.190 nan 0.000 0.432 235 I N -0.036 120.540 120.570 0.010 0.000 2.892 235 I HA 0.697 4.868 4.170 0.002 0.000 0.306 235 I C -0.567 175.558 176.117 0.012 0.000 1.078 235 I CA -1.136 60.170 61.300 0.011 0.000 1.032 235 I CB 2.113 40.119 38.000 0.010 0.000 1.229 235 I HN 0.657 nan 8.210 nan 0.000 0.435 236 L N 2.538 123.770 121.223 0.015 0.000 2.472 236 L HA 0.401 4.742 4.340 0.002 0.000 0.260 236 L C 0.848 177.726 176.870 0.013 0.000 1.209 236 L CA -0.305 54.545 54.840 0.017 0.000 0.817 236 L CB 0.948 43.022 42.059 0.024 0.000 1.106 236 L HN 0.854 nan 8.230 nan 0.000 0.479 237 T N -2.364 112.198 114.554 0.013 0.000 2.922 237 T HA 0.498 4.849 4.350 0.002 0.000 0.281 237 T C 0.924 175.629 174.700 0.009 0.000 1.005 237 T CA -0.207 61.898 62.100 0.009 0.000 0.982 237 T CB 1.536 70.407 68.868 0.007 0.000 1.158 237 T HN 0.575 nan 8.240 nan 0.000 0.566 238 A N -0.103 122.719 122.820 0.003 0.000 1.933 238 A HA -0.075 4.246 4.320 0.002 0.000 0.218 238 A C 2.363 179.949 177.584 0.003 0.000 1.175 238 A CA 2.015 54.052 52.037 -0.000 0.000 0.628 238 A CB -1.210 17.787 19.000 -0.006 0.000 0.814 238 A HN 0.853 nan 8.150 nan 0.000 0.444 239 Q N -0.095 119.707 119.800 0.003 0.000 2.046 239 Q HA -0.006 4.335 4.340 0.002 0.000 0.200 239 Q C 1.978 177.989 176.000 0.018 0.000 0.975 239 Q CA 2.251 58.056 55.803 0.005 0.000 0.836 239 Q CB -1.042 27.696 28.738 0.000 0.000 0.896 239 Q HN 0.450 nan 8.270 nan 0.000 0.428 240 G N -0.488 108.325 108.800 0.022 0.000 2.422 240 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 240 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 240 G C 1.583 176.512 174.900 0.049 0.000 1.146 240 G CA 0.999 46.119 45.100 0.033 0.000 0.769 240 G HN 0.454 nan 8.290 nan 0.000 0.547 241 S N -0.222 115.503 115.700 0.043 0.000 2.368 241 S HA -0.108 4.363 4.470 0.002 0.000 0.224 241 S C 2.510 177.160 174.600 0.085 0.000 1.029 241 S CA 2.132 60.366 58.200 0.057 0.000 0.988 241 S CB -0.575 62.643 63.200 0.031 0.000 0.838 241 S HN 0.342 nan 8.310 nan 0.000 0.462 242 T N 2.585 117.173 114.554 0.057 0.000 2.746 242 T HA 0.011 4.362 4.350 0.002 0.000 0.267 242 T C 1.693 176.480 174.700 0.144 0.000 1.039 242 T CA 1.503 63.646 62.100 0.071 0.000 1.142 242 T CB -0.347 68.532 68.868 0.019 0.000 0.866 242 T HN 0.309 nan 8.240 nan 0.000 0.444 243 L N 0.074 121.367 121.223 0.117 0.000 2.044 243 L HA -0.002 4.340 4.340 0.002 0.000 0.205 243 L C 2.409 179.410 176.870 0.218 0.000 1.075 243 L CA 0.675 55.612 54.840 0.162 0.000 0.747 243 L CB -0.476 41.642 42.059 0.098 0.000 0.903 243 L HN 0.206 nan 8.230 nan 0.000 0.435 244 L N -0.669 120.643 121.223 0.150 0.000 2.046 244 L HA -0.282 4.059 4.340 0.002 0.000 0.208 244 L C 2.697 179.641 176.870 0.124 0.000 1.077 244 L CA 1.853 56.762 54.840 0.115 0.000 0.747 244 L CB -0.872 41.237 42.059 0.083 0.000 0.896 244 L HN 0.306 nan 8.230 nan 0.000 0.432 245 H N -1.336 117.781 119.070 0.077 0.000 2.353 245 H HA -0.258 4.299 4.556 0.003 0.000 0.300 245 H C 2.151 177.532 175.328 0.088 0.000 1.090 245 H CA 2.279 58.364 56.048 0.062 0.000 1.327 245 H CB -0.281 29.520 29.762 0.065 0.000 1.383 245 H HN 0.469 nan 8.280 nan 0.000 0.508 246 F N 1.348 121.385 119.950 0.146 0.000 2.102 246 F HA -0.204 4.325 4.527 0.002 0.000 0.298 246 F C 2.304 178.163 175.800 0.098 0.000 1.105 246 F CA 1.196 59.281 58.000 0.142 0.000 1.239 246 F CB -0.490 38.584 39.000 0.124 0.000 0.991 246 F HN 0.044 nan 8.300 nan 0.000 0.474 247 I N 0.961 121.453 120.570 -0.129 0.000 2.163 247 I HA -0.256 3.915 4.170 0.002 0.000 0.240 247 I C 2.299 178.260 176.117 -0.259 0.000 1.081 247 I CA 1.484 62.630 61.300 -0.257 0.000 1.353 247 I CB -1.466 36.507 38.000 -0.045 0.000 1.054 247 I HN 0.214 nan 8.210 nan 0.000 0.407 248 K N 0.719 120.995 120.400 -0.206 0.000 2.063 248 K HA -0.239 4.082 4.320 0.002 0.000 0.208 248 K C 2.138 178.445 176.600 -0.488 0.000 1.048 248 K CA 1.533 57.668 56.287 -0.254 0.000 0.928 248 K CB -0.200 32.191 32.500 -0.183 0.000 0.713 248 K HN 0.222 nan 8.250 nan 0.000 0.442 249 K N 0.406 120.480 120.400 -0.542 0.000 2.063 249 K HA -0.186 4.135 4.320 0.002 0.000 0.208 249 K C 1.902 177.968 176.600 -0.890 0.000 1.048 249 K CA 1.476 57.330 56.287 -0.721 0.000 0.928 249 K CB 0.016 32.171 32.500 -0.575 0.000 0.713 249 K HN 0.335 nan 8.250 nan 0.000 0.442 250 H N -0.673 118.057 119.070 -0.567 0.000 2.497 250 H HA 0.063 4.619 4.556 0.001 0.000 0.282 250 H C 2.026 177.172 175.328 -0.303 0.000 1.003 250 H CA 1.171 56.961 56.048 -0.429 0.000 1.307 250 H CB 0.411 29.880 29.762 -0.488 0.000 1.437 250 H HN 0.240 nan 8.280 nan 0.000 0.544 251 I N -1.317 119.122 120.570 -0.217 0.000 2.685 251 I HA -0.058 4.113 4.170 0.002 0.000 0.251 251 I C 0.945 177.061 176.117 -0.001 0.000 1.102 251 I CA 0.662 61.912 61.300 -0.083 0.000 1.442 251 I CB 0.238 38.196 38.000 -0.071 0.000 1.194 251 I HN 0.213 nan 8.210 nan 0.000 0.448 252 H N -0.607 118.406 119.070 -0.094 0.000 4.682 252 H HA -0.171 4.385 4.556 -0.000 0.000 0.072 252 H C 0.043 175.333 175.328 -0.063 0.000 0.622 252 H CA 1.159 57.154 56.048 -0.088 0.000 0.920 252 H CB -0.823 28.892 29.762 -0.080 0.000 0.411 252 H HN 0.429 nan 8.280 nan 0.000 0.810 253 E N 0.000 120.254 120.200 0.090 0.000 0.000 253 E HA 0.000 4.351 4.350 0.002 0.000 0.000 253 E CA 0.000 56.422 56.400 0.036 0.000 0.000 253 E CB 0.000 29.716 29.700 0.027 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000