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_g 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 -0.002 0.000 1.140 201 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 201 M CB 0.000 32.600 32.600 0.001 0.000 1.302 202 V N 3.980 123.892 119.914 -0.003 0.000 2.332 202 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 202 V C 0.770 176.861 176.094 -0.004 0.000 1.055 202 V CA 1.695 63.992 62.300 -0.005 0.000 1.038 202 V CB -0.295 31.524 31.823 -0.007 0.000 0.651 202 V HN 0.663 nan 8.190 nan 0.000 0.450 203 I N 0.017 120.585 120.570 -0.002 0.000 2.448 203 I HA 0.574 4.744 4.170 -0.000 0.000 0.281 203 I C -0.090 176.028 176.117 0.002 0.000 1.027 203 I CA -0.293 61.007 61.300 -0.001 0.000 1.111 203 I CB 1.400 39.400 38.000 -0.000 0.000 1.236 203 I HN 0.129 nan 8.210 nan 0.000 0.452 204 A N 4.073 126.894 122.820 0.002 0.000 2.269 204 A HA 0.526 4.845 4.320 -0.000 0.000 0.319 204 A C 1.169 178.757 177.584 0.005 0.000 1.110 204 A CA -0.307 51.733 52.037 0.004 0.000 0.847 204 A CB 0.738 19.739 19.000 0.002 0.000 1.161 204 A HN 0.699 nan 8.150 nan 0.000 0.497 205 T N 0.807 115.365 114.554 0.006 0.000 2.699 205 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 205 T C 1.256 175.960 174.700 0.007 0.000 1.036 205 T CA 2.302 64.407 62.100 0.008 0.000 1.147 205 T CB -0.439 68.433 68.868 0.007 0.000 0.862 205 T HN 0.901 nan 8.240 nan 0.000 0.446 206 D N 1.000 121.403 120.400 0.005 0.000 2.378 206 D HA -0.067 4.573 4.640 -0.000 0.000 0.227 206 D C 1.102 177.404 176.300 0.004 0.000 1.012 206 D CA 0.507 54.509 54.000 0.005 0.000 0.905 206 D CB -0.342 40.460 40.800 0.004 0.000 0.895 206 D HN 0.253 nan 8.370 nan 0.000 0.532 207 D N -0.311 120.092 120.400 0.004 0.000 2.354 207 D HA 0.110 4.750 4.640 -0.000 0.000 0.209 207 D C 1.809 178.113 176.300 0.006 0.000 1.015 207 D CA 0.188 54.190 54.000 0.004 0.000 0.867 207 D CB 0.597 41.398 40.800 0.002 0.000 0.933 207 D HN 0.324 nan 8.370 nan 0.000 0.520 208 L N 0.053 121.281 121.223 0.009 0.000 2.467 208 L HA 0.200 4.540 4.340 -0.000 0.000 0.213 208 L C 0.721 177.599 176.870 0.014 0.000 1.053 208 L CA 0.258 55.106 54.840 0.014 0.000 0.847 208 L CB 0.397 42.466 42.059 0.016 0.000 1.075 208 L HN -0.064 nan 8.230 nan 0.000 0.479 209 E N -0.401 119.806 120.200 0.011 0.000 2.413 209 E HA 0.536 4.886 4.350 -0.000 0.000 0.277 209 E C -1.127 175.479 176.600 0.008 0.000 0.958 209 E CA -0.777 55.630 56.400 0.011 0.000 0.779 209 E CB 2.245 31.952 29.700 0.012 0.000 1.278 209 E HN -0.063 nan 8.360 nan 0.000 0.456 210 T N -1.701 112.858 114.554 0.008 0.000 2.883 210 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 210 T C -0.129 174.574 174.700 0.006 0.000 1.117 210 T CA -0.787 61.316 62.100 0.006 0.000 1.006 210 T CB 1.305 70.176 68.868 0.005 0.000 1.191 210 T HN 0.369 nan 8.240 nan 0.000 0.508 211 T N 1.562 116.119 114.554 0.005 0.000 2.905 211 T HA 0.092 4.442 4.350 -0.000 0.000 0.299 211 T C 0.759 175.462 174.700 0.005 0.000 1.024 211 T CA -0.169 61.933 62.100 0.005 0.000 1.151 211 T CB -0.378 68.492 68.868 0.004 0.000 0.987 211 T HN 0.958 nan 8.240 nan 0.000 0.535 212 C N 8.147 127.450 119.300 0.005 0.000 2.629 212 C HA 0.224 4.683 4.460 -0.000 0.000 0.410 212 C C -0.452 174.541 174.990 0.004 0.000 1.339 212 C CA -1.844 57.177 59.018 0.005 0.000 1.810 212 C CB -0.024 27.720 27.740 0.006 0.000 2.549 212 C HN 0.692 nan 8.230 nan 0.000 0.589 213 P HA -0.112 nan 4.420 nan 0.000 0.216 213 P C 1.284 178.586 177.300 0.003 0.000 1.153 213 P CA 1.555 64.657 63.100 0.003 0.000 0.844 213 P CB -0.053 31.649 31.700 0.003 0.000 0.787 214 N N 0.488 119.190 118.700 0.004 0.000 2.120 214 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 214 N C 1.533 177.045 175.510 0.003 0.000 1.024 214 N CA 1.925 54.977 53.050 0.003 0.000 0.852 214 N CB -0.736 37.753 38.487 0.004 0.000 1.003 214 N HN 0.258 nan 8.380 nan 0.000 0.424 215 C N -2.690 116.612 119.300 0.004 0.000 3.183 215 C HA 0.518 4.978 4.460 -0.000 0.000 0.285 215 C C 0.727 175.719 174.990 0.003 0.000 1.313 215 C CA -0.414 58.606 59.018 0.003 0.000 1.711 215 C CB -1.663 26.079 27.740 0.004 0.000 2.135 215 C HN 0.496 nan 8.230 nan 0.000 0.651 216 N N 0.569 119.271 118.700 0.003 0.000 2.741 216 N HA -0.134 4.605 4.740 -0.000 0.000 0.251 216 N C 0.984 176.496 175.510 0.003 0.000 1.112 216 N CA 1.011 54.063 53.050 0.003 0.000 0.750 216 N CB -1.261 37.227 38.487 0.003 0.000 1.119 216 N HN 1.256 nan 8.380 nan 0.000 0.561 217 G N -2.102 106.701 108.800 0.004 0.000 2.195 217 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.224 217 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.224 217 G C 0.924 175.826 174.900 0.004 0.000 0.990 217 G CA 0.922 46.025 45.100 0.004 0.000 0.639 217 G HN 0.881 nan 8.290 nan 0.000 0.514 218 S N 0.027 115.730 115.700 0.004 0.000 2.406 218 S HA 0.346 4.816 4.470 -0.000 0.000 0.228 218 S C 2.488 177.090 174.600 0.004 0.000 1.020 218 S CA 1.837 60.039 58.200 0.003 0.000 0.965 218 S CB -0.222 62.980 63.200 0.003 0.000 0.798 218 S HN 2.430 nan 8.310 nan 0.000 0.488 219 G N 1.176 109.979 108.800 0.004 0.000 2.159 219 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.256 219 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.256 219 G C 0.017 174.919 174.900 0.004 0.000 0.977 219 G CA 0.117 45.219 45.100 0.004 0.000 0.652 219 G HN 0.567 nan 8.290 nan 0.000 0.531 220 R N 0.068 120.570 120.500 0.004 0.000 2.740 220 R HA 0.680 5.020 4.340 -0.000 0.000 0.282 220 R C -0.274 176.028 176.300 0.003 0.000 0.969 220 R CA -0.826 55.276 56.100 0.003 0.000 0.918 220 R CB 1.598 31.900 30.300 0.003 0.000 1.175 220 R HN 0.417 nan 8.270 nan 0.000 0.464 221 E N 1.891 122.093 120.200 0.003 0.000 4.139 221 E HA 0.082 4.432 4.350 -0.000 0.000 0.227 221 E C -0.769 175.832 176.600 0.003 0.000 1.187 221 E CA -0.198 56.204 56.400 0.003 0.000 1.324 221 E CB 0.497 30.199 29.700 0.003 0.000 1.207 221 E HN 0.326 nan 8.360 nan 0.000 0.422 222 E N 1.733 121.935 120.200 0.002 0.000 3.048 222 E HA -0.119 4.231 4.350 -0.000 0.000 0.280 222 E C -1.589 175.012 176.600 0.002 0.000 0.905 222 E CA 0.012 56.413 56.400 0.002 0.000 0.977 222 E CB 0.374 30.075 29.700 0.002 0.000 0.954 222 E HN 0.424 nan 8.360 nan 0.000 0.500 223 P HA 0.142 nan 4.420 nan 0.000 0.253 223 P C -0.267 177.034 177.300 0.002 0.000 1.459 223 P CA 0.261 63.362 63.100 0.002 0.000 0.908 223 P CB 0.668 32.369 31.700 0.002 0.000 1.470 224 E N 1.373 121.574 120.200 0.002 0.000 2.235 224 E HA 0.391 4.741 4.350 -0.000 0.000 0.265 224 E C -2.607 173.995 176.600 0.003 0.000 0.940 224 E CA -2.525 53.877 56.400 0.003 0.000 0.819 224 E CB 1.267 30.968 29.700 0.003 0.000 1.206 224 E HN 0.093 nan 8.360 nan 0.000 0.409 225 P HA -0.011 nan 4.420 nan 0.000 0.271 225 P C 0.223 177.526 177.300 0.004 0.000 1.218 225 P CA -0.269 62.833 63.100 0.004 0.000 0.780 225 P CB 0.519 32.221 31.700 0.004 0.000 0.901 226 C N 6.277 125.579 119.300 0.004 0.000 2.633 226 C HA 0.116 4.576 4.460 -0.000 0.000 0.415 226 C C -0.609 174.384 174.990 0.005 0.000 1.393 226 C CA -1.329 57.691 59.018 0.004 0.000 1.700 226 C CB -0.771 26.972 27.740 0.004 0.000 2.541 226 C HN 0.484 nan 8.230 nan 0.000 0.603 227 P HA -0.084 nan 4.420 nan 0.000 0.229 227 P C 1.207 178.510 177.300 0.007 0.000 1.160 227 P CA 1.288 64.391 63.100 0.006 0.000 0.777 227 P CB 0.016 31.720 31.700 0.005 0.000 0.814 228 K N 0.491 120.895 120.400 0.006 0.000 2.116 228 K HA -0.057 4.262 4.320 -0.000 0.000 0.203 228 K C 1.469 178.074 176.600 0.008 0.000 1.052 228 K CA 1.596 57.887 56.287 0.007 0.000 0.952 228 K CB -0.088 32.415 32.500 0.006 0.000 0.729 228 K HN 0.240 nan 8.250 nan 0.000 0.446 229 C N -0.081 119.224 119.300 0.008 0.000 3.125 229 C HA 0.419 4.879 4.460 -0.000 0.000 0.284 229 C C 0.849 175.844 174.990 0.008 0.000 1.386 229 C CA -0.932 58.091 59.018 0.009 0.000 1.763 229 C CB -0.543 27.202 27.740 0.008 0.000 2.377 229 C HN 0.526 nan 8.230 nan 0.000 0.620 230 L N 1.760 122.988 121.223 0.008 0.000 3.781 230 L HA -0.192 4.148 4.340 -0.000 0.000 0.426 230 L C 1.238 178.112 176.870 0.007 0.000 1.197 230 L CA 1.583 56.427 54.840 0.007 0.000 0.907 230 L CB -1.606 40.458 42.059 0.009 0.000 1.812 230 L HN 1.295 nan 8.230 nan 0.000 0.956 231 G N -0.489 108.315 108.800 0.006 0.000 2.159 231 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.256 231 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.256 231 G C 1.018 175.922 174.900 0.006 0.000 0.977 231 G CA 0.602 45.706 45.100 0.006 0.000 0.652 231 G HN 0.551 nan 8.290 nan 0.000 0.531 232 K N -0.199 120.205 120.400 0.007 0.000 2.314 232 K HA 0.355 4.675 4.320 -0.000 0.000 0.198 232 K C 2.105 178.709 176.600 0.007 0.000 1.045 232 K CA 0.686 56.978 56.287 0.007 0.000 0.988 232 K CB 0.034 32.540 32.500 0.009 0.000 0.783 232 K HN 1.261 nan 8.250 nan 0.000 0.484 233 G N 1.480 110.284 108.800 0.006 0.000 2.184 233 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 233 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 233 G C 0.125 175.029 174.900 0.006 0.000 0.975 233 G CA 0.502 45.606 45.100 0.006 0.000 0.642 233 G HN 0.291 nan 8.290 nan 0.000 0.536 234 V N -1.466 118.452 119.914 0.007 0.000 3.007 234 V HA 0.907 5.027 4.120 -0.000 0.000 0.311 234 V C 0.067 176.167 176.094 0.009 0.000 1.120 234 V CA -0.982 61.323 62.300 0.008 0.000 0.980 234 V CB 2.148 33.976 31.823 0.009 0.000 1.033 234 V HN 1.106 nan 8.190 nan 0.000 0.429 235 I N 0.450 121.026 120.570 0.010 0.000 2.957 235 I HA 0.685 4.855 4.170 -0.000 0.000 0.310 235 I C -0.644 175.480 176.117 0.012 0.000 1.063 235 I CA -1.222 60.085 61.300 0.011 0.000 1.033 235 I CB 2.154 40.160 38.000 0.009 0.000 1.230 235 I HN 0.610 nan 8.210 nan 0.000 0.447 236 L N 2.586 123.818 121.223 0.015 0.000 2.397 236 L HA 0.349 4.689 4.340 -0.000 0.000 0.271 236 L C 0.897 177.775 176.870 0.013 0.000 1.148 236 L CA -0.355 54.495 54.840 0.017 0.000 0.825 236 L CB 1.309 43.383 42.059 0.024 0.000 1.117 236 L HN 0.852 nan 8.230 nan 0.000 0.456 237 T N -0.904 113.658 114.554 0.013 0.000 2.814 237 T HA 0.372 4.721 4.350 -0.000 0.000 0.284 237 T C 1.113 175.818 174.700 0.009 0.000 0.998 237 T CA -0.119 61.987 62.100 0.009 0.000 0.935 237 T CB 1.240 70.112 68.868 0.007 0.000 1.167 237 T HN 0.608 nan 8.240 nan 0.000 0.545 238 A N -0.157 122.665 122.820 0.004 0.000 1.898 238 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 238 A C 2.405 179.991 177.584 0.004 0.000 1.181 238 A CA 1.768 53.806 52.037 0.001 0.000 0.620 238 A CB -1.263 17.734 19.000 -0.005 0.000 0.819 238 A HN 0.841 nan 8.150 nan 0.000 0.442 239 Q N 0.124 119.926 119.800 0.004 0.000 2.084 239 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 239 Q C 1.914 177.924 176.000 0.018 0.000 0.978 239 Q CA 2.269 58.075 55.803 0.005 0.000 0.844 239 Q CB -1.017 27.721 28.738 0.001 0.000 0.898 239 Q HN 0.479 nan 8.270 nan 0.000 0.426 240 G N -0.590 108.223 108.800 0.021 0.000 2.418 240 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 240 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 240 G C 1.566 176.495 174.900 0.048 0.000 1.158 240 G CA 0.972 46.092 45.100 0.032 0.000 0.771 240 G HN 0.463 nan 8.290 nan 0.000 0.545 241 S N -0.065 115.660 115.700 0.042 0.000 2.368 241 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 241 S C 2.497 177.149 174.600 0.087 0.000 1.030 241 S CA 2.277 60.511 58.200 0.057 0.000 0.999 241 S CB -0.656 62.562 63.200 0.030 0.000 0.844 241 S HN 0.352 nan 8.310 nan 0.000 0.459 242 T N 2.662 117.252 114.554 0.060 0.000 2.684 242 T HA -0.011 4.338 4.350 -0.000 0.000 0.267 242 T C 1.724 176.508 174.700 0.140 0.000 1.036 242 T CA 1.642 63.786 62.100 0.074 0.000 1.148 242 T CB -0.403 68.478 68.868 0.021 0.000 0.863 242 T HN 0.328 nan 8.240 nan 0.000 0.436 243 L N 0.083 121.374 121.223 0.112 0.000 2.027 243 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 243 L C 2.440 179.434 176.870 0.207 0.000 1.074 243 L CA 0.706 55.638 54.840 0.154 0.000 0.745 243 L CB -0.515 41.600 42.059 0.094 0.000 0.898 243 L HN 0.198 nan 8.230 nan 0.000 0.433 244 L N -0.728 120.583 121.223 0.145 0.000 2.046 244 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 244 L C 2.694 179.640 176.870 0.128 0.000 1.077 244 L CA 1.818 56.727 54.840 0.115 0.000 0.747 244 L CB -0.830 41.279 42.059 0.082 0.000 0.896 244 L HN 0.300 nan 8.230 nan 0.000 0.432 245 H N -1.366 117.753 119.070 0.082 0.000 2.321 245 H HA -0.257 4.299 4.556 0.000 0.000 0.300 245 H C 2.149 177.538 175.328 0.102 0.000 1.087 245 H CA 2.292 58.381 56.048 0.068 0.000 1.319 245 H CB -0.282 29.523 29.762 0.071 0.000 1.379 245 H HN 0.464 nan 8.280 nan 0.000 0.501 246 F N 1.437 121.474 119.950 0.146 0.000 2.095 246 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 246 F C 2.372 178.229 175.800 0.095 0.000 1.104 246 F CA 1.275 59.360 58.000 0.141 0.000 1.232 246 F CB -0.505 38.564 39.000 0.116 0.000 0.987 246 F HN 0.062 nan 8.300 nan 0.000 0.475 247 I N 0.763 121.286 120.570 -0.079 0.000 2.179 247 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 247 I C 2.324 178.300 176.117 -0.234 0.000 1.088 247 I CA 1.510 62.683 61.300 -0.212 0.000 1.357 247 I CB -1.424 36.561 38.000 -0.026 0.000 1.051 247 I HN 0.215 nan 8.210 nan 0.000 0.409 248 K N 0.646 120.935 120.400 -0.186 0.000 2.103 248 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 248 K C 2.149 178.503 176.600 -0.410 0.000 1.048 248 K CA 1.432 57.583 56.287 -0.228 0.000 0.930 248 K CB -0.137 32.255 32.500 -0.181 0.000 0.716 248 K HN 0.227 nan 8.250 nan 0.000 0.444 249 K N 0.268 120.382 120.400 -0.477 0.000 2.057 249 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 249 K C 1.570 177.680 176.600 -0.816 0.000 1.050 249 K CA 1.302 57.203 56.287 -0.642 0.000 0.935 249 K CB 0.080 32.253 32.500 -0.545 0.000 0.715 249 K HN 0.328 nan 8.250 nan 0.000 0.439 250 H N -0.914 117.826 119.070 -0.550 0.000 2.553 250 H HA 0.135 4.691 4.556 -0.000 0.000 0.265 250 H C 1.607 176.748 175.328 -0.312 0.000 0.964 250 H CA 0.617 56.404 56.048 -0.435 0.000 1.156 250 H CB 0.653 30.111 29.762 -0.506 0.000 1.411 250 H HN 0.231 nan 8.280 nan 0.000 0.558 251 I N -1.493 118.935 120.570 -0.237 0.000 3.443 251 I HA -0.035 4.135 4.170 -0.000 0.000 0.277 251 I C 0.808 176.933 176.117 0.015 0.000 1.169 251 I CA 0.386 61.636 61.300 -0.084 0.000 1.419 251 I CB 0.516 38.470 38.000 -0.076 0.000 1.331 251 I HN 0.154 nan 8.210 nan 0.000 0.458 252 H N -0.316 118.694 119.070 -0.100 0.000 4.687 252 H HA -0.162 4.394 4.556 -0.000 0.000 0.083 252 H C 0.372 175.661 175.328 -0.065 0.000 0.607 252 H CA 1.435 57.429 56.048 -0.089 0.000 1.007 252 H CB -0.908 28.808 29.762 -0.077 0.000 0.425 252 H HN 0.340 nan 8.280 nan 0.000 0.783 253 E N 0.000 120.244 120.200 0.073 0.000 0.000 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 253 E CA 0.000 56.418 56.400 0.030 0.000 0.000 253 E CB 0.000 29.714 29.700 0.024 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000