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_X 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 3.337 123.249 119.914 -0.002 0.000 2.427 202 V HA 0.003 4.123 4.120 0.000 0.000 0.248 202 V C 0.627 176.719 176.094 -0.004 0.000 1.051 202 V CA 1.479 63.776 62.300 -0.004 0.000 1.048 202 V CB -0.176 31.644 31.823 -0.006 0.000 0.666 202 V HN 0.636 nan 8.190 nan 0.000 0.456 203 I N 0.083 120.652 120.570 -0.001 0.000 2.517 203 I HA 0.537 4.707 4.170 0.000 0.000 0.280 203 I C -0.021 176.098 176.117 0.003 0.000 1.061 203 I CA -0.328 60.973 61.300 0.000 0.000 1.091 203 I CB 1.385 39.385 38.000 0.001 0.000 1.205 203 I HN 0.113 nan 8.210 nan 0.000 0.459 204 A N 4.006 126.828 122.820 0.003 0.000 2.246 204 A HA 0.492 4.812 4.320 0.000 0.000 0.291 204 A C 1.251 178.839 177.584 0.006 0.000 1.103 204 A CA -0.132 51.908 52.037 0.004 0.000 0.844 204 A CB 0.434 19.436 19.000 0.003 0.000 1.136 204 A HN 0.667 nan 8.150 nan 0.000 0.500 205 T N 0.754 115.313 114.554 0.007 0.000 2.708 205 T HA -0.152 4.198 4.350 0.000 0.000 0.266 205 T C 1.341 176.046 174.700 0.008 0.000 1.037 205 T CA 2.014 64.119 62.100 0.008 0.000 1.146 205 T CB -0.457 68.416 68.868 0.008 0.000 0.865 205 T HN 0.886 nan 8.240 nan 0.000 0.435 206 D N 1.319 121.723 120.400 0.006 0.000 2.384 206 D HA -0.100 4.540 4.640 0.000 0.000 0.222 206 D C 1.084 177.387 176.300 0.005 0.000 0.976 206 D CA 0.674 54.677 54.000 0.005 0.000 0.915 206 D CB -0.398 40.404 40.800 0.004 0.000 0.896 206 D HN 0.252 nan 8.370 nan 0.000 0.523 207 D N -0.436 119.968 120.400 0.005 0.000 2.348 207 D HA 0.111 4.751 4.640 0.000 0.000 0.211 207 D C 1.905 178.210 176.300 0.008 0.000 0.998 207 D CA 0.206 54.209 54.000 0.005 0.000 0.873 207 D CB 0.434 41.236 40.800 0.003 0.000 0.925 207 D HN 0.322 nan 8.370 nan 0.000 0.524 208 L N -0.035 121.194 121.223 0.010 0.000 2.467 208 L HA 0.225 4.565 4.340 0.000 0.000 0.213 208 L C 0.678 177.558 176.870 0.015 0.000 1.053 208 L CA 0.240 55.089 54.840 0.015 0.000 0.847 208 L CB 0.317 42.387 42.059 0.018 0.000 1.075 208 L HN -0.053 nan 8.230 nan 0.000 0.479 209 E N -0.405 119.803 120.200 0.013 0.000 2.413 209 E HA 0.523 4.873 4.350 0.000 0.000 0.277 209 E C -1.198 175.407 176.600 0.009 0.000 0.958 209 E CA -0.816 55.591 56.400 0.012 0.000 0.779 209 E CB 2.151 31.859 29.700 0.013 0.000 1.278 209 E HN -0.062 nan 8.360 nan 0.000 0.456 210 T N -1.366 113.193 114.554 0.008 0.000 2.896 210 T HA 0.404 4.754 4.350 0.000 0.000 0.297 210 T C -0.076 174.628 174.700 0.007 0.000 1.108 210 T CA -0.837 61.267 62.100 0.007 0.000 1.004 210 T CB 1.406 70.277 68.868 0.006 0.000 1.159 210 T HN 0.384 nan 8.240 nan 0.000 0.499 211 T N 1.623 116.181 114.554 0.006 0.000 2.933 211 T HA 0.102 4.452 4.350 0.000 0.000 0.306 211 T C 0.782 175.485 174.700 0.005 0.000 1.045 211 T CA -0.179 61.925 62.100 0.005 0.000 1.143 211 T CB -0.228 68.643 68.868 0.004 0.000 1.003 211 T HN 0.967 nan 8.240 nan 0.000 0.540 212 C N 7.721 127.024 119.300 0.006 0.000 2.632 212 C HA 0.278 4.738 4.460 0.000 0.000 0.415 212 C C -0.632 174.360 174.990 0.004 0.000 1.332 212 C CA -1.723 57.298 59.018 0.005 0.000 1.874 212 C CB 0.067 27.810 27.740 0.006 0.000 2.596 212 C HN 0.694 nan 8.230 nan 0.000 0.590 213 P HA -0.047 nan 4.420 nan 0.000 0.230 213 P C 1.103 178.405 177.300 0.003 0.000 1.168 213 P CA 1.168 64.270 63.100 0.003 0.000 0.793 213 P CB -0.201 31.501 31.700 0.003 0.000 0.851 214 N N 0.339 119.041 118.700 0.004 0.000 2.216 214 N HA -0.087 4.653 4.740 0.000 0.000 0.183 214 N C 1.280 176.792 175.510 0.003 0.000 1.017 214 N CA 1.619 54.671 53.050 0.003 0.000 0.861 214 N CB 0.114 38.603 38.487 0.004 0.000 0.986 214 N HN 0.177 nan 8.380 nan 0.000 0.428 215 C N -1.018 118.284 119.300 0.004 0.000 3.183 215 C HA 0.456 4.916 4.460 0.000 0.000 0.285 215 C C 0.432 175.424 174.990 0.003 0.000 1.313 215 C CA -0.594 58.426 59.018 0.003 0.000 1.711 215 C CB -0.724 27.018 27.740 0.004 0.000 2.135 215 C HN 0.360 nan 8.230 nan 0.000 0.651 216 N N 1.209 119.911 118.700 0.003 0.000 2.741 216 N HA -0.137 4.603 4.740 0.000 0.000 0.250 216 N C 1.041 176.553 175.510 0.003 0.000 1.115 216 N CA 2.047 55.099 53.050 0.003 0.000 0.724 216 N CB -1.671 36.818 38.487 0.003 0.000 1.090 216 N HN 1.499 nan 8.380 nan 0.000 0.558 217 G N -2.302 106.501 108.800 0.004 0.000 2.176 217 G HA2 -0.326 3.634 3.960 0.000 0.000 0.232 217 G HA3 -0.326 3.634 3.960 0.000 0.000 0.232 217 G C 0.969 175.871 174.900 0.004 0.000 0.986 217 G CA 1.186 46.289 45.100 0.004 0.000 0.643 217 G HN 1.119 nan 8.290 nan 0.000 0.522 218 S N 0.006 115.708 115.700 0.004 0.000 2.428 218 S HA 0.345 4.815 4.470 0.000 0.000 0.230 218 S C 2.499 177.102 174.600 0.004 0.000 1.014 218 S CA 1.721 59.923 58.200 0.004 0.000 0.957 218 S CB -0.208 62.994 63.200 0.003 0.000 0.784 218 S HN 2.401 nan 8.310 nan 0.000 0.499 219 G N 1.270 110.073 108.800 0.004 0.000 2.168 219 G HA2 -0.225 3.735 3.960 0.000 0.000 0.263 219 G HA3 -0.225 3.735 3.960 0.000 0.000 0.263 219 G C 0.102 175.005 174.900 0.004 0.000 0.977 219 G CA 0.351 45.454 45.100 0.005 0.000 0.659 219 G HN 0.572 nan 8.290 nan 0.000 0.533 220 R N -0.124 120.379 120.500 0.004 0.000 2.854 220 R HA 0.719 5.059 4.340 0.000 0.000 0.271 220 R C -0.288 176.014 176.300 0.003 0.000 0.996 220 R CA -0.823 55.279 56.100 0.003 0.000 0.961 220 R CB 1.512 31.813 30.300 0.003 0.000 1.182 220 R HN 0.391 nan 8.270 nan 0.000 0.479 221 E N 1.783 121.984 120.200 0.003 0.000 3.832 221 E HA 0.081 4.431 4.350 0.000 0.000 0.250 221 E C -0.845 175.756 176.600 0.002 0.000 1.215 221 E CA -0.204 56.198 56.400 0.003 0.000 1.179 221 E CB 0.500 30.202 29.700 0.003 0.000 1.270 221 E HN 0.326 nan 8.360 nan 0.000 0.405 222 E N 1.836 122.037 120.200 0.002 0.000 3.048 222 E HA -0.119 4.231 4.350 0.000 0.000 0.280 222 E C -1.644 174.957 176.600 0.002 0.000 0.905 222 E CA -0.083 56.318 56.400 0.002 0.000 0.977 222 E CB 0.286 29.988 29.700 0.002 0.000 0.954 222 E HN 0.415 nan 8.360 nan 0.000 0.500 223 P HA 0.148 nan 4.420 nan 0.000 0.258 223 P C -0.198 177.104 177.300 0.002 0.000 1.416 223 P CA 0.238 63.339 63.100 0.002 0.000 0.927 223 P CB 0.723 32.424 31.700 0.002 0.000 1.444 224 E N 1.277 121.478 120.200 0.002 0.000 2.264 224 E HA 0.415 4.765 4.350 0.000 0.000 0.260 224 E C -2.663 173.939 176.600 0.003 0.000 0.961 224 E CA -2.533 53.868 56.400 0.002 0.000 0.834 224 E CB 1.008 30.709 29.700 0.002 0.000 1.230 224 E HN 0.073 nan 8.360 nan 0.000 0.412 225 P HA 0.045 nan 4.420 nan 0.000 0.281 225 P C 0.234 177.536 177.300 0.004 0.000 1.252 225 P CA -0.361 62.741 63.100 0.004 0.000 0.778 225 P CB 0.456 32.158 31.700 0.004 0.000 0.895 226 C N 6.951 126.254 119.300 0.004 0.000 2.437 226 C HA 0.029 4.489 4.460 0.000 0.000 0.399 226 C C -0.930 174.063 174.990 0.005 0.000 1.478 226 C CA -0.827 58.193 59.018 0.004 0.000 1.538 226 C CB -1.191 26.552 27.740 0.004 0.000 2.506 226 C HN 0.466 nan 8.230 nan 0.000 0.603 227 P HA -0.000 nan 4.420 nan 0.000 0.237 227 P C 1.123 178.426 177.300 0.006 0.000 1.178 227 P CA 1.045 64.148 63.100 0.005 0.000 0.766 227 P CB -0.052 31.651 31.700 0.005 0.000 0.876 228 K N 0.113 120.517 120.400 0.006 0.000 2.242 228 K HA 0.000 4.320 4.320 0.000 0.000 0.200 228 K C 1.023 177.628 176.600 0.008 0.000 1.050 228 K CA 1.180 57.471 56.287 0.007 0.000 0.981 228 K CB 0.036 32.539 32.500 0.006 0.000 0.795 228 K HN 0.220 nan 8.250 nan 0.000 0.477 229 C N 0.286 119.590 119.300 0.008 0.000 2.994 229 C HA 0.424 4.884 4.460 0.000 0.000 0.284 229 C C 0.971 175.966 174.990 0.009 0.000 1.404 229 C CA -0.933 58.090 59.018 0.009 0.000 1.775 229 C CB -0.638 27.107 27.740 0.008 0.000 2.458 229 C HN 0.530 nan 8.230 nan 0.000 0.593 230 L N 1.629 122.857 121.223 0.008 0.000 3.905 230 L HA -0.225 4.115 4.340 0.000 0.000 0.437 230 L C 1.230 178.104 176.870 0.007 0.000 1.152 230 L CA 1.664 56.509 54.840 0.008 0.000 0.935 230 L CB -1.519 40.545 42.059 0.009 0.000 1.841 230 L HN 1.270 nan 8.230 nan 0.000 0.998 231 G N -0.753 108.051 108.800 0.006 0.000 2.176 231 G HA2 -0.359 3.601 3.960 0.000 0.000 0.253 231 G HA3 -0.359 3.601 3.960 0.000 0.000 0.253 231 G C 0.972 175.876 174.900 0.006 0.000 0.979 231 G CA 0.546 45.649 45.100 0.006 0.000 0.641 231 G HN 0.541 nan 8.290 nan 0.000 0.530 232 K N -0.085 120.319 120.400 0.007 0.000 2.243 232 K HA 0.370 4.690 4.320 0.000 0.000 0.201 232 K C 2.022 178.626 176.600 0.007 0.000 1.051 232 K CA 0.742 57.033 56.287 0.008 0.000 0.970 232 K CB -0.002 32.503 32.500 0.009 0.000 0.755 232 K HN 1.318 nan 8.250 nan 0.000 0.465 233 G N 1.340 110.144 108.800 0.007 0.000 2.143 233 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 233 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 233 G C 0.027 174.931 174.900 0.007 0.000 0.981 233 G CA 0.318 45.422 45.100 0.006 0.000 0.665 233 G HN 0.302 nan 8.290 nan 0.000 0.528 234 V N -2.046 117.873 119.914 0.008 0.000 3.147 234 V HA 0.907 5.027 4.120 0.000 0.000 0.306 234 V C -0.044 176.056 176.094 0.010 0.000 1.209 234 V CA -0.937 61.368 62.300 0.008 0.000 1.023 234 V CB 2.193 34.021 31.823 0.009 0.000 1.059 234 V HN 1.281 nan 8.190 nan 0.000 0.435 235 I N 0.048 120.624 120.570 0.010 0.000 3.002 235 I HA 0.707 4.877 4.170 0.000 0.000 0.310 235 I C -0.821 175.304 176.117 0.013 0.000 1.087 235 I CA -1.219 60.087 61.300 0.011 0.000 1.017 235 I CB 2.233 40.238 38.000 0.009 0.000 1.226 235 I HN 0.675 nan 8.210 nan 0.000 0.443 236 L N 2.624 123.856 121.223 0.015 0.000 2.417 236 L HA 0.373 4.713 4.340 0.000 0.000 0.268 236 L C 0.794 177.672 176.870 0.014 0.000 1.158 236 L CA -0.314 54.537 54.840 0.017 0.000 0.819 236 L CB 1.365 43.438 42.059 0.024 0.000 1.112 236 L HN 0.845 nan 8.230 nan 0.000 0.458 237 T N -1.145 113.417 114.554 0.013 0.000 2.897 237 T HA 0.435 4.785 4.350 0.000 0.000 0.278 237 T C 1.078 175.784 174.700 0.009 0.000 0.981 237 T CA -0.174 61.931 62.100 0.009 0.000 0.973 237 T CB 1.590 70.463 68.868 0.008 0.000 1.092 237 T HN 0.607 nan 8.240 nan 0.000 0.543 238 A N 0.115 122.938 122.820 0.004 0.000 1.940 238 A HA -0.098 4.222 4.320 0.000 0.000 0.219 238 A C 2.365 179.952 177.584 0.005 0.000 1.176 238 A CA 2.061 54.099 52.037 0.001 0.000 0.631 238 A CB -1.220 17.777 19.000 -0.005 0.000 0.814 238 A HN 0.870 nan 8.150 nan 0.000 0.446 239 Q N -0.119 119.685 119.800 0.006 0.000 2.046 239 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 239 Q C 1.973 177.986 176.000 0.022 0.000 0.975 239 Q CA 2.214 58.022 55.803 0.009 0.000 0.836 239 Q CB -1.045 27.696 28.738 0.004 0.000 0.896 239 Q HN 0.449 nan 8.270 nan 0.000 0.428 240 G N -0.468 108.347 108.800 0.024 0.000 2.418 240 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 240 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 240 G C 1.589 176.520 174.900 0.052 0.000 1.158 240 G CA 0.968 46.089 45.100 0.036 0.000 0.771 240 G HN 0.453 nan 8.290 nan 0.000 0.545 241 S N -0.151 115.575 115.700 0.044 0.000 2.356 241 S HA -0.133 4.337 4.470 0.000 0.000 0.223 241 S C 2.522 177.173 174.600 0.086 0.000 1.032 241 S CA 2.254 60.488 58.200 0.057 0.000 1.005 241 S CB -0.677 62.540 63.200 0.029 0.000 0.867 241 S HN 0.363 nan 8.310 nan 0.000 0.449 242 T N 2.907 117.496 114.554 0.058 0.000 2.635 242 T HA -0.067 4.283 4.350 0.000 0.000 0.267 242 T C 1.737 176.526 174.700 0.148 0.000 1.040 242 T CA 1.771 63.915 62.100 0.074 0.000 1.156 242 T CB -0.511 68.373 68.868 0.027 0.000 0.863 242 T HN 0.329 nan 8.240 nan 0.000 0.430 243 L N 0.174 121.468 121.223 0.117 0.000 1.994 243 L HA -0.060 4.280 4.340 0.000 0.000 0.208 243 L C 2.498 179.494 176.870 0.210 0.000 1.071 243 L CA 0.818 55.753 54.840 0.159 0.000 0.745 243 L CB -0.615 41.503 42.059 0.099 0.000 0.892 243 L HN 0.212 nan 8.230 nan 0.000 0.431 244 L N -0.572 120.740 121.223 0.148 0.000 2.042 244 L HA -0.294 4.046 4.340 0.000 0.000 0.210 244 L C 2.698 179.646 176.870 0.129 0.000 1.076 244 L CA 1.893 56.803 54.840 0.118 0.000 0.749 244 L CB -0.936 41.175 42.059 0.087 0.000 0.893 244 L HN 0.318 nan 8.230 nan 0.000 0.432 245 H N -1.451 117.667 119.070 0.079 0.000 2.353 245 H HA -0.250 4.306 4.556 -0.000 0.000 0.300 245 H C 2.143 177.521 175.328 0.083 0.000 1.090 245 H CA 2.205 58.289 56.048 0.061 0.000 1.327 245 H CB -0.262 29.538 29.762 0.063 0.000 1.383 245 H HN 0.466 nan 8.280 nan 0.000 0.508 246 F N 1.346 121.367 119.950 0.119 0.000 2.102 246 F HA -0.199 4.328 4.527 0.000 0.000 0.298 246 F C 2.344 178.196 175.800 0.087 0.000 1.105 246 F CA 1.107 59.179 58.000 0.121 0.000 1.239 246 F CB -0.487 38.595 39.000 0.137 0.000 0.991 246 F HN 0.053 nan 8.300 nan 0.000 0.474 247 I N 0.883 121.406 120.570 -0.078 0.000 2.179 247 I HA -0.271 3.899 4.170 0.000 0.000 0.242 247 I C 2.314 178.286 176.117 -0.242 0.000 1.088 247 I CA 1.503 62.678 61.300 -0.207 0.000 1.357 247 I CB -1.379 36.611 38.000 -0.017 0.000 1.051 247 I HN 0.218 nan 8.210 nan 0.000 0.409 248 K N 0.633 120.917 120.400 -0.193 0.000 2.063 248 K HA -0.240 4.080 4.320 0.000 0.000 0.208 248 K C 2.137 178.491 176.600 -0.410 0.000 1.048 248 K CA 1.524 57.679 56.287 -0.219 0.000 0.928 248 K CB -0.192 32.212 32.500 -0.161 0.000 0.713 248 K HN 0.211 nan 8.250 nan 0.000 0.442 249 K N 0.398 120.470 120.400 -0.547 0.000 2.032 249 K HA -0.187 4.133 4.320 0.000 0.000 0.209 249 K C 1.768 177.773 176.600 -0.991 0.000 1.048 249 K CA 1.520 57.327 56.287 -0.801 0.000 0.927 249 K CB 0.020 32.062 32.500 -0.764 0.000 0.712 249 K HN 0.349 nan 8.250 nan 0.000 0.441 250 H N -1.043 117.675 119.070 -0.587 0.000 2.563 250 H HA 0.111 4.667 4.556 0.000 0.000 0.264 250 H C 1.726 176.863 175.328 -0.317 0.000 0.957 250 H CA 0.772 56.546 56.048 -0.457 0.000 1.173 250 H CB 0.557 30.020 29.762 -0.498 0.000 1.420 250 H HN 0.238 nan 8.280 nan 0.000 0.551 251 I N -1.007 119.436 120.570 -0.212 0.000 3.939 251 I HA -0.039 4.131 4.170 0.000 0.000 0.313 251 I C 0.468 176.570 176.117 -0.025 0.000 1.274 251 I CA 0.264 61.508 61.300 -0.093 0.000 1.301 251 I CB 0.279 38.232 38.000 -0.078 0.000 1.105 251 I HN 0.172 nan 8.210 nan 0.000 0.427 252 H N 1.195 120.194 119.070 -0.118 0.000 3.631 252 H HA -0.253 4.303 4.556 0.000 0.000 0.202 252 H C 0.435 175.716 175.328 -0.079 0.000 1.029 252 H CA 1.358 57.341 56.048 -0.108 0.000 1.208 252 H CB -0.607 29.100 29.762 -0.091 0.000 1.124 252 H HN 0.601 nan 8.280 nan 0.000 0.329 253 E N 0.000 120.209 120.200 0.014 0.000 0.000 253 E HA 0.000 4.350 4.350 0.000 0.000 0.000 253 E CA 0.000 56.403 56.400 0.005 0.000 0.000 253 E CB 0.000 29.708 29.700 0.014 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000