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_7 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 0.000 176.299 176.300 -0.001 0.000 1.140 201 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 201 M CB 0.000 32.601 32.600 0.001 0.000 1.302 202 V N 4.174 124.086 119.914 -0.002 0.000 2.392 202 V HA -0.097 4.021 4.120 -0.004 0.000 0.249 202 V C 0.796 176.888 176.094 -0.003 0.000 1.059 202 V CA 1.626 63.924 62.300 -0.004 0.000 1.051 202 V CB -0.346 31.473 31.823 -0.006 0.000 0.658 202 V HN 0.680 nan 8.190 nan 0.000 0.455 203 I N 0.046 120.615 120.570 -0.001 0.000 2.476 203 I HA 0.575 4.743 4.170 -0.004 0.000 0.281 203 I C -0.055 176.064 176.117 0.003 0.000 1.040 203 I CA -0.297 61.003 61.300 0.001 0.000 1.094 203 I CB 1.441 39.442 38.000 0.001 0.000 1.219 203 I HN 0.120 nan 8.210 nan 0.000 0.450 204 A N 4.097 126.919 122.820 0.003 0.000 2.256 204 A HA 0.514 4.831 4.320 -0.004 0.000 0.318 204 A C 1.184 178.772 177.584 0.006 0.000 1.103 204 A CA -0.275 51.764 52.037 0.004 0.000 0.860 204 A CB 0.698 19.700 19.000 0.003 0.000 1.182 204 A HN 0.695 nan 8.150 nan 0.000 0.501 205 T N 0.918 115.476 114.554 0.007 0.000 2.665 205 T HA -0.176 4.171 4.350 -0.004 0.000 0.268 205 T C 1.245 175.949 174.700 0.007 0.000 1.035 205 T CA 2.217 64.321 62.100 0.008 0.000 1.151 205 T CB -0.438 68.434 68.868 0.007 0.000 0.862 205 T HN 0.879 nan 8.240 nan 0.000 0.438 206 D N 1.014 121.417 120.400 0.006 0.000 2.378 206 D HA -0.071 4.567 4.640 -0.004 0.000 0.227 206 D C 1.137 177.439 176.300 0.005 0.000 1.012 206 D CA 0.505 54.508 54.000 0.005 0.000 0.905 206 D CB -0.338 40.464 40.800 0.004 0.000 0.895 206 D HN 0.295 nan 8.370 nan 0.000 0.532 207 D N -0.204 120.199 120.400 0.005 0.000 2.346 207 D HA 0.106 4.743 4.640 -0.004 0.000 0.206 207 D C 1.914 178.218 176.300 0.007 0.000 1.001 207 D CA 0.173 54.175 54.000 0.004 0.000 0.871 207 D CB 0.696 41.498 40.800 0.003 0.000 0.943 207 D HN 0.318 nan 8.370 nan 0.000 0.518 208 L N 0.113 121.342 121.223 0.009 0.000 2.500 208 L HA 0.192 4.529 4.340 -0.004 0.000 0.219 208 L C 0.673 177.551 176.870 0.014 0.000 1.057 208 L CA 0.248 55.096 54.840 0.014 0.000 0.854 208 L CB 0.395 42.464 42.059 0.016 0.000 1.078 208 L HN -0.072 nan 8.230 nan 0.000 0.480 209 E N -0.188 120.019 120.200 0.011 0.000 2.366 209 E HA 0.454 4.801 4.350 -0.004 0.000 0.278 209 E C -1.144 175.461 176.600 0.008 0.000 0.923 209 E CA -0.786 55.620 56.400 0.011 0.000 0.761 209 E CB 2.103 31.810 29.700 0.012 0.000 1.231 209 E HN -0.064 nan 8.360 nan 0.000 0.443 210 T N -0.863 113.695 114.554 0.007 0.000 2.876 210 T HA 0.374 4.722 4.350 -0.004 0.000 0.289 210 T C 0.055 174.759 174.700 0.006 0.000 1.014 210 T CA -0.722 61.381 62.100 0.006 0.000 0.986 210 T CB 1.421 70.292 68.868 0.005 0.000 1.021 210 T HN 0.390 nan 8.240 nan 0.000 0.458 211 T N 2.092 116.649 114.554 0.005 0.000 2.830 211 T HA -0.020 4.327 4.350 -0.004 0.000 0.282 211 T C 0.842 175.545 174.700 0.004 0.000 1.024 211 T CA -0.002 62.101 62.100 0.004 0.000 1.144 211 T CB -0.503 68.368 68.868 0.004 0.000 1.035 211 T HN 0.998 nan 8.240 nan 0.000 0.507 212 C N 8.411 127.714 119.300 0.005 0.000 2.632 212 C HA 0.250 4.707 4.460 -0.004 0.000 0.415 212 C C -0.441 174.551 174.990 0.004 0.000 1.332 212 C CA -1.847 57.173 59.018 0.004 0.000 1.874 212 C CB 0.074 27.817 27.740 0.005 0.000 2.596 212 C HN 0.695 nan 8.230 nan 0.000 0.590 213 P HA -0.020 nan 4.420 nan 0.000 0.229 213 P C 0.640 177.941 177.300 0.003 0.000 1.160 213 P CA 1.310 64.412 63.100 0.003 0.000 0.777 213 P CB 0.106 31.807 31.700 0.002 0.000 0.814 214 N N 0.094 118.795 118.700 0.003 0.000 2.290 214 N HA -0.055 4.683 4.740 -0.004 0.000 0.179 214 N C 1.638 177.149 175.510 0.003 0.000 1.016 214 N CA 1.279 54.331 53.050 0.003 0.000 0.871 214 N CB -0.827 37.662 38.487 0.003 0.000 0.987 214 N HN 0.343 nan 8.380 nan 0.000 0.431 215 C N -1.537 117.765 119.300 0.003 0.000 3.336 215 C HA 0.413 4.870 4.460 -0.004 0.000 0.291 215 C C 0.303 175.294 174.990 0.003 0.000 1.363 215 C CA -0.892 58.127 59.018 0.003 0.000 1.737 215 C CB -0.955 26.787 27.740 0.003 0.000 2.274 215 C HN 0.200 nan 8.230 nan 0.000 0.663 216 N N 1.819 120.521 118.700 0.003 0.000 2.707 216 N HA -0.162 4.576 4.740 -0.004 0.000 0.253 216 N C 1.178 176.690 175.510 0.003 0.000 0.998 216 N CA 1.842 54.894 53.050 0.003 0.000 0.751 216 N CB -1.425 37.063 38.487 0.002 0.000 0.920 216 N HN 1.442 nan 8.380 nan 0.000 0.539 217 G N -2.358 106.444 108.800 0.003 0.000 2.194 217 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.236 217 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.236 217 G C 1.014 175.916 174.900 0.003 0.000 0.987 217 G CA 1.179 46.281 45.100 0.004 0.000 0.635 217 G HN 0.963 nan 8.290 nan 0.000 0.520 218 S N 0.067 115.769 115.700 0.003 0.000 2.406 218 S HA 0.337 4.805 4.470 -0.004 0.000 0.228 218 S C 2.548 177.150 174.600 0.003 0.000 1.020 218 S CA 1.752 59.954 58.200 0.003 0.000 0.965 218 S CB -0.291 62.911 63.200 0.003 0.000 0.798 218 S HN 2.411 nan 8.310 nan 0.000 0.488 219 G N 1.328 110.130 108.800 0.004 0.000 2.168 219 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.263 219 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.263 219 G C 0.125 175.027 174.900 0.004 0.000 0.977 219 G CA 0.421 45.524 45.100 0.004 0.000 0.659 219 G HN 0.575 nan 8.290 nan 0.000 0.533 220 R N -0.295 120.206 120.500 0.003 0.000 2.854 220 R HA 0.725 5.063 4.340 -0.004 0.000 0.271 220 R C -0.226 176.076 176.300 0.003 0.000 0.994 220 R CA -0.759 55.343 56.100 0.003 0.000 0.945 220 R CB 1.522 31.824 30.300 0.003 0.000 1.194 220 R HN 0.376 nan 8.270 nan 0.000 0.476 221 E N 1.529 121.731 120.200 0.002 0.000 4.176 221 E HA 0.076 4.424 4.350 -0.004 0.000 0.222 221 E C -0.864 175.737 176.600 0.002 0.000 1.142 221 E CA -0.155 56.246 56.400 0.002 0.000 1.400 221 E CB 0.408 30.109 29.700 0.002 0.000 1.206 221 E HN 0.345 nan 8.360 nan 0.000 0.413 222 E N 1.426 121.627 120.200 0.002 0.000 3.414 222 E HA -0.143 4.204 4.350 -0.004 0.000 0.300 222 E C -1.731 174.870 176.600 0.002 0.000 0.862 222 E CA 0.218 56.619 56.400 0.002 0.000 0.998 222 E CB 0.182 29.883 29.700 0.002 0.000 0.990 222 E HN 0.383 nan 8.360 nan 0.000 0.516 223 P HA 0.174 nan 4.420 nan 0.000 0.249 223 P C -0.268 177.033 177.300 0.002 0.000 1.583 223 P CA 0.173 63.274 63.100 0.002 0.000 0.988 223 P CB 0.681 32.382 31.700 0.001 0.000 1.530 224 E N 1.199 121.400 120.200 0.002 0.000 2.299 224 E HA 0.440 4.788 4.350 -0.004 0.000 0.260 224 E C -2.645 173.956 176.600 0.002 0.000 0.944 224 E CA -2.500 53.901 56.400 0.002 0.000 0.815 224 E CB 0.916 30.617 29.700 0.002 0.000 1.252 224 E HN 0.070 nan 8.360 nan 0.000 0.418 225 P HA 0.045 nan 4.420 nan 0.000 0.275 225 P C 0.120 177.422 177.300 0.003 0.000 1.228 225 P CA -0.387 62.714 63.100 0.003 0.000 0.786 225 P CB 0.613 32.315 31.700 0.003 0.000 0.927 226 C N 5.157 124.459 119.300 0.003 0.000 2.651 226 C HA 0.138 4.595 4.460 -0.004 0.000 0.410 226 C C -1.004 173.989 174.990 0.004 0.000 1.372 226 C CA -1.220 57.800 59.018 0.004 0.000 1.707 226 C CB -1.126 26.616 27.740 0.004 0.000 2.501 226 C HN 0.435 nan 8.230 nan 0.000 0.598 227 P HA -0.079 nan 4.420 nan 0.000 0.225 227 P C 1.268 178.571 177.300 0.005 0.000 1.148 227 P CA 1.242 64.344 63.100 0.004 0.000 0.779 227 P CB -0.010 31.692 31.700 0.004 0.000 0.780 228 K N -0.283 120.120 120.400 0.005 0.000 2.242 228 K HA -0.012 4.306 4.320 -0.004 0.000 0.200 228 K C 1.240 177.844 176.600 0.006 0.000 1.050 228 K CA 1.215 57.505 56.287 0.005 0.000 0.981 228 K CB 0.004 32.506 32.500 0.005 0.000 0.795 228 K HN 0.236 nan 8.250 nan 0.000 0.477 229 C N -0.013 119.291 119.300 0.006 0.000 3.183 229 C HA 0.410 4.867 4.460 -0.004 0.000 0.285 229 C C 0.975 175.969 174.990 0.007 0.000 1.313 229 C CA -0.832 58.190 59.018 0.007 0.000 1.711 229 C CB -0.500 27.244 27.740 0.006 0.000 2.135 229 C HN 0.537 nan 8.230 nan 0.000 0.651 230 L N 1.565 122.792 121.223 0.006 0.000 3.737 230 L HA -0.193 4.144 4.340 -0.004 0.000 0.418 230 L C 1.168 178.042 176.870 0.006 0.000 1.216 230 L CA 1.408 56.252 54.840 0.006 0.000 0.915 230 L CB -1.628 40.435 42.059 0.007 0.000 1.834 230 L HN 1.231 nan 8.230 nan 0.000 0.943 231 G N -0.416 108.387 108.800 0.005 0.000 2.184 231 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.264 231 G HA3 -0.384 3.573 3.960 -0.004 0.000 0.264 231 G C 1.002 175.905 174.900 0.005 0.000 0.975 231 G CA 0.627 45.730 45.100 0.005 0.000 0.642 231 G HN 0.543 nan 8.290 nan 0.000 0.536 232 K N 0.028 120.432 120.400 0.006 0.000 2.288 232 K HA 0.307 4.624 4.320 -0.004 0.000 0.201 232 K C 2.140 178.743 176.600 0.006 0.000 1.048 232 K CA 0.845 57.136 56.287 0.007 0.000 0.956 232 K CB -0.171 32.334 32.500 0.008 0.000 0.746 232 K HN 1.327 nan 8.250 nan 0.000 0.461 233 G N 1.093 109.896 108.800 0.006 0.000 2.179 233 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.260 233 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.260 233 G C 0.125 175.028 174.900 0.006 0.000 0.977 233 G CA 0.442 45.545 45.100 0.005 0.000 0.641 233 G HN 0.277 nan 8.290 nan 0.000 0.533 234 V N -1.401 118.517 119.914 0.007 0.000 3.078 234 V HA 0.906 5.024 4.120 -0.004 0.000 0.311 234 V C 0.172 176.271 176.094 0.008 0.000 1.138 234 V CA -1.038 61.267 62.300 0.007 0.000 1.007 234 V CB 2.131 33.959 31.823 0.008 0.000 1.045 234 V HN 1.048 nan 8.190 nan 0.000 0.432 235 I N 0.138 120.714 120.570 0.008 0.000 2.957 235 I HA 0.700 4.868 4.170 -0.004 0.000 0.310 235 I C -0.726 175.398 176.117 0.011 0.000 1.063 235 I CA -1.175 60.130 61.300 0.009 0.000 1.033 235 I CB 2.122 40.126 38.000 0.008 0.000 1.230 235 I HN 0.577 nan 8.210 nan 0.000 0.447 236 L N 2.510 123.740 121.223 0.013 0.000 2.350 236 L HA 0.420 4.757 4.340 -0.004 0.000 0.275 236 L C 0.812 177.690 176.870 0.012 0.000 1.099 236 L CA -0.497 54.352 54.840 0.015 0.000 0.808 236 L CB 1.531 43.603 42.059 0.022 0.000 1.149 236 L HN 0.834 nan 8.230 nan 0.000 0.442 237 T N -1.139 113.422 114.554 0.012 0.000 2.810 237 T HA 0.383 4.730 4.350 -0.004 0.000 0.277 237 T C 1.127 175.831 174.700 0.008 0.000 0.973 237 T CA -0.116 61.988 62.100 0.008 0.000 0.949 237 T CB 1.405 70.276 68.868 0.007 0.000 1.075 237 T HN 0.613 nan 8.240 nan 0.000 0.537 238 A N -0.149 122.673 122.820 0.003 0.000 1.969 238 A HA -0.045 4.272 4.320 -0.004 0.000 0.218 238 A C 2.371 179.957 177.584 0.003 0.000 1.169 238 A CA 1.831 53.868 52.037 -0.000 0.000 0.635 238 A CB -1.134 17.862 19.000 -0.006 0.000 0.810 238 A HN 0.860 nan 8.150 nan 0.000 0.445 239 Q N -0.079 119.723 119.800 0.005 0.000 2.049 239 Q HA 0.022 4.360 4.340 -0.004 0.000 0.198 239 Q C 1.955 177.966 176.000 0.020 0.000 0.971 239 Q CA 2.173 57.980 55.803 0.006 0.000 0.833 239 Q CB -1.005 27.735 28.738 0.002 0.000 0.896 239 Q HN 0.427 nan 8.270 nan 0.000 0.434 240 G N -0.477 108.337 108.800 0.023 0.000 2.422 240 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.218 240 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.218 240 G C 1.571 176.501 174.900 0.049 0.000 1.140 240 G CA 0.904 46.024 45.100 0.034 0.000 0.775 240 G HN 0.440 nan 8.290 nan 0.000 0.545 241 S N -0.208 115.517 115.700 0.043 0.000 2.368 241 S HA -0.100 4.368 4.470 -0.004 0.000 0.224 241 S C 2.519 177.171 174.600 0.086 0.000 1.029 241 S CA 2.073 60.307 58.200 0.056 0.000 0.988 241 S CB -0.528 62.690 63.200 0.030 0.000 0.838 241 S HN 0.335 nan 8.310 nan 0.000 0.462 242 T N 2.639 117.228 114.554 0.060 0.000 2.746 242 T HA 0.022 4.370 4.350 -0.004 0.000 0.267 242 T C 1.686 176.471 174.700 0.142 0.000 1.039 242 T CA 1.408 63.553 62.100 0.074 0.000 1.142 242 T CB -0.325 68.556 68.868 0.022 0.000 0.866 242 T HN 0.304 nan 8.240 nan 0.000 0.444 243 L N 0.460 121.750 121.223 0.113 0.000 2.044 243 L HA 0.008 4.346 4.340 -0.004 0.000 0.205 243 L C 2.546 179.537 176.870 0.201 0.000 1.075 243 L CA 0.712 55.643 54.840 0.151 0.000 0.747 243 L CB -0.497 41.617 42.059 0.092 0.000 0.903 243 L HN 0.241 nan 8.230 nan 0.000 0.435 244 L N -0.290 121.019 121.223 0.143 0.000 2.046 244 L HA -0.285 4.053 4.340 -0.004 0.000 0.208 244 L C 2.646 179.588 176.870 0.121 0.000 1.077 244 L CA 1.965 56.872 54.840 0.112 0.000 0.747 244 L CB -1.078 41.029 42.059 0.080 0.000 0.896 244 L HN 0.466 nan 8.230 nan 0.000 0.432 245 H N -0.872 118.243 119.070 0.074 0.000 2.321 245 H HA -0.275 4.279 4.556 -0.003 0.000 0.300 245 H C 2.221 177.600 175.328 0.084 0.000 1.087 245 H CA 2.312 58.393 56.048 0.055 0.000 1.319 245 H CB -0.361 29.435 29.762 0.056 0.000 1.379 245 H HN 0.370 nan 8.280 nan 0.000 0.501 246 F N 1.473 121.498 119.950 0.124 0.000 2.069 246 F HA -0.222 4.303 4.527 -0.002 0.000 0.298 246 F C 2.407 178.261 175.800 0.090 0.000 1.113 246 F CA 1.292 59.368 58.000 0.126 0.000 1.214 246 F CB -0.515 38.569 39.000 0.141 0.000 0.978 246 F HN 0.061 nan 8.300 nan 0.000 0.474 247 I N 0.759 121.307 120.570 -0.036 0.000 2.179 247 I HA -0.280 3.887 4.170 -0.004 0.000 0.242 247 I C 2.335 178.329 176.117 -0.204 0.000 1.088 247 I CA 1.507 62.713 61.300 -0.157 0.000 1.357 247 I CB -1.469 36.535 38.000 0.006 0.000 1.051 247 I HN 0.223 nan 8.210 nan 0.000 0.409 248 K N 0.772 121.064 120.400 -0.179 0.000 2.032 248 K HA -0.246 4.072 4.320 -0.004 0.000 0.209 248 K C 2.146 178.497 176.600 -0.416 0.000 1.048 248 K CA 1.662 57.814 56.287 -0.226 0.000 0.927 248 K CB -0.226 32.158 32.500 -0.192 0.000 0.712 248 K HN 0.211 nan 8.250 nan 0.000 0.441 249 K N 0.285 120.365 120.400 -0.533 0.000 2.103 249 K HA -0.198 4.119 4.320 -0.004 0.000 0.207 249 K C 1.709 177.755 176.600 -0.924 0.000 1.048 249 K CA 1.523 57.362 56.287 -0.746 0.000 0.930 249 K CB 0.023 32.096 32.500 -0.711 0.000 0.716 249 K HN 0.342 nan 8.250 nan 0.000 0.444 250 H N -1.072 117.671 119.070 -0.544 0.000 2.595 250 H HA 0.130 4.683 4.556 -0.004 0.000 0.265 250 H C 1.698 176.921 175.328 -0.175 0.000 0.953 250 H CA 0.809 56.626 56.048 -0.385 0.000 1.197 250 H CB 0.602 30.067 29.762 -0.494 0.000 1.438 250 H HN 0.230 nan 8.280 nan 0.000 0.531 251 I N -1.047 119.473 120.570 -0.083 0.000 3.939 251 I HA -0.029 4.139 4.170 -0.004 0.000 0.313 251 I C 0.764 176.976 176.117 0.159 0.000 1.274 251 I CA 0.256 61.585 61.300 0.049 0.000 1.301 251 I CB 0.366 38.361 38.000 -0.007 0.000 1.105 251 I HN 0.126 nan 8.210 nan 0.000 0.427 252 H N 0.790 119.798 119.070 -0.103 0.000 4.919 252 H HA -0.259 4.296 4.556 -0.003 0.000 0.068 252 H C 0.576 175.863 175.328 -0.069 0.000 0.578 252 H CA 1.883 57.874 56.048 -0.095 0.000 1.013 252 H CB -1.029 28.684 29.762 -0.081 0.000 0.454 252 H HN 0.627 nan 8.280 nan 0.000 0.774 253 E N 0.000 120.248 120.200 0.081 0.000 0.000 253 E HA 0.000 4.347 4.350 -0.004 0.000 0.000 253 E CA 0.000 56.419 56.400 0.031 0.000 0.000 253 E CB 0.000 29.715 29.700 0.026 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000