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_I 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 55.299 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 4.209 124.121 119.914 -0.003 0.000 2.515 202 V HA -0.029 4.092 4.120 0.001 0.000 0.250 202 V C 0.714 176.806 176.094 -0.004 0.000 1.058 202 V CA 1.448 63.745 62.300 -0.005 0.000 1.064 202 V CB -0.362 31.457 31.823 -0.008 0.000 0.675 202 V HN 0.673 nan 8.190 nan 0.000 0.461 203 I N 0.272 120.840 120.570 -0.002 0.000 2.476 203 I HA 0.590 4.761 4.170 0.001 0.000 0.281 203 I C -0.049 176.069 176.117 0.002 0.000 1.040 203 I CA -0.332 60.968 61.300 -0.000 0.000 1.094 203 I CB 1.416 39.416 38.000 0.000 0.000 1.219 203 I HN 0.083 nan 8.210 nan 0.000 0.450 204 A N 3.943 126.764 122.820 0.002 0.000 2.264 204 A HA 0.499 4.820 4.320 0.001 0.000 0.304 204 A C 1.229 178.816 177.584 0.005 0.000 1.100 204 A CA -0.248 51.791 52.037 0.003 0.000 0.839 204 A CB 0.605 19.607 19.000 0.002 0.000 1.121 204 A HN 0.701 nan 8.150 nan 0.000 0.496 205 T N 0.827 115.385 114.554 0.006 0.000 2.699 205 T HA -0.182 4.168 4.350 0.001 0.000 0.268 205 T C 1.289 175.993 174.700 0.007 0.000 1.036 205 T CA 2.258 64.362 62.100 0.007 0.000 1.147 205 T CB -0.464 68.408 68.868 0.007 0.000 0.862 205 T HN 0.896 nan 8.240 nan 0.000 0.446 206 D N 1.140 121.544 120.400 0.005 0.000 2.350 206 D HA -0.087 4.553 4.640 0.001 0.000 0.216 206 D C 1.246 177.549 176.300 0.005 0.000 0.968 206 D CA 0.622 54.625 54.000 0.005 0.000 0.894 206 D CB -0.389 40.413 40.800 0.004 0.000 0.909 206 D HN 0.269 nan 8.370 nan 0.000 0.520 207 D N -0.272 120.130 120.400 0.005 0.000 2.323 207 D HA 0.078 4.719 4.640 0.001 0.000 0.209 207 D C 1.904 178.208 176.300 0.007 0.000 0.973 207 D CA 0.288 54.290 54.000 0.004 0.000 0.874 207 D CB 0.466 41.267 40.800 0.002 0.000 0.930 207 D HN 0.331 nan 8.370 nan 0.000 0.521 208 L N -0.019 121.209 121.223 0.009 0.000 2.500 208 L HA 0.204 4.545 4.340 0.001 0.000 0.219 208 L C 0.690 177.568 176.870 0.014 0.000 1.057 208 L CA 0.195 55.044 54.840 0.014 0.000 0.854 208 L CB 0.360 42.429 42.059 0.017 0.000 1.078 208 L HN -0.060 nan 8.230 nan 0.000 0.480 209 E N -0.204 120.003 120.200 0.012 0.000 2.372 209 E HA 0.476 4.826 4.350 0.001 0.000 0.279 209 E C -1.157 175.448 176.600 0.009 0.000 0.946 209 E CA -0.778 55.629 56.400 0.011 0.000 0.769 209 E CB 2.159 31.867 29.700 0.013 0.000 1.230 209 E HN -0.059 nan 8.360 nan 0.000 0.442 210 T N -1.053 113.505 114.554 0.008 0.000 2.906 210 T HA 0.413 4.763 4.350 0.001 0.000 0.295 210 T C 0.004 174.707 174.700 0.006 0.000 1.061 210 T CA -0.763 61.341 62.100 0.006 0.000 1.000 210 T CB 1.393 70.264 68.868 0.005 0.000 1.103 210 T HN 0.388 nan 8.240 nan 0.000 0.486 211 T N 1.671 116.228 114.554 0.005 0.000 2.891 211 T HA 0.046 4.396 4.350 0.001 0.000 0.296 211 T C 0.795 175.497 174.700 0.005 0.000 1.025 211 T CA -0.177 61.925 62.100 0.005 0.000 1.149 211 T CB -0.408 68.462 68.868 0.004 0.000 1.007 211 T HN 0.976 nan 8.240 nan 0.000 0.528 212 C N 8.140 127.444 119.300 0.005 0.000 2.629 212 C HA 0.219 4.680 4.460 0.001 0.000 0.410 212 C C -0.337 174.655 174.990 0.004 0.000 1.339 212 C CA -1.873 57.148 59.018 0.005 0.000 1.810 212 C CB 0.012 27.756 27.740 0.005 0.000 2.549 212 C HN 0.699 nan 8.230 nan 0.000 0.589 213 P HA -0.104 nan 4.420 nan 0.000 0.215 213 P C 0.988 178.290 177.300 0.003 0.000 1.157 213 P CA 1.812 64.913 63.100 0.003 0.000 0.863 213 P CB 0.016 31.718 31.700 0.003 0.000 0.787 214 N N 0.178 118.880 118.700 0.003 0.000 2.120 214 N HA -0.118 4.623 4.740 0.001 0.000 0.188 214 N C 1.800 177.312 175.510 0.003 0.000 1.024 214 N CA 1.745 54.797 53.050 0.003 0.000 0.852 214 N CB -1.177 37.312 38.487 0.003 0.000 1.003 214 N HN 0.379 nan 8.380 nan 0.000 0.424 215 C N -1.386 117.916 119.300 0.003 0.000 3.038 215 C HA 0.415 4.876 4.460 0.001 0.000 0.279 215 C C 0.341 175.333 174.990 0.003 0.000 1.276 215 C CA -0.830 58.190 59.018 0.003 0.000 1.697 215 C CB -0.986 26.756 27.740 0.004 0.000 2.032 215 C HN 0.279 nan 8.230 nan 0.000 0.636 216 N N 1.334 120.036 118.700 0.003 0.000 2.714 216 N HA -0.176 4.564 4.740 0.001 0.000 0.250 216 N C 1.118 176.630 175.510 0.003 0.000 1.117 216 N CA 1.919 54.971 53.050 0.003 0.000 0.719 216 N CB -1.624 36.864 38.487 0.003 0.000 1.081 216 N HN 1.444 nan 8.380 nan 0.000 0.557 217 G N -2.067 106.736 108.800 0.004 0.000 2.194 217 G HA2 -0.349 3.612 3.960 0.001 0.000 0.236 217 G HA3 -0.349 3.612 3.960 0.001 0.000 0.236 217 G C 0.982 175.884 174.900 0.004 0.000 0.987 217 G CA 1.205 46.307 45.100 0.004 0.000 0.635 217 G HN 1.060 nan 8.290 nan 0.000 0.520 218 S N 0.256 115.958 115.700 0.004 0.000 2.423 218 S HA 0.318 4.788 4.470 0.001 0.000 0.231 218 S C 2.504 177.106 174.600 0.004 0.000 1.014 218 S CA 1.745 59.947 58.200 0.003 0.000 0.965 218 S CB -0.358 62.844 63.200 0.003 0.000 0.785 218 S HN 2.432 nan 8.310 nan 0.000 0.495 219 G N 1.247 110.049 108.800 0.004 0.000 2.155 219 G HA2 -0.224 3.736 3.960 0.001 0.000 0.257 219 G HA3 -0.224 3.736 3.960 0.001 0.000 0.257 219 G C 0.060 174.963 174.900 0.004 0.000 0.983 219 G CA 0.345 45.448 45.100 0.004 0.000 0.676 219 G HN 0.580 nan 8.290 nan 0.000 0.528 220 R N -0.333 120.169 120.500 0.004 0.000 2.854 220 R HA 0.720 5.060 4.340 0.001 0.000 0.271 220 R C -0.287 176.015 176.300 0.003 0.000 0.994 220 R CA -0.849 55.253 56.100 0.003 0.000 0.945 220 R CB 1.602 31.904 30.300 0.003 0.000 1.194 220 R HN 0.391 nan 8.270 nan 0.000 0.476 221 E N 1.305 121.507 120.200 0.003 0.000 3.711 221 E HA 0.117 4.467 4.350 0.001 0.000 0.267 221 E C -1.072 175.530 176.600 0.002 0.000 1.198 221 E CA -0.199 56.202 56.400 0.003 0.000 1.150 221 E CB 0.433 30.135 29.700 0.003 0.000 1.297 221 E HN 0.363 nan 8.360 nan 0.000 0.399 222 E N 1.979 122.180 120.200 0.002 0.000 3.326 222 E HA -0.138 4.213 4.350 0.001 0.000 0.285 222 E C -1.663 174.938 176.600 0.002 0.000 0.864 222 E CA 0.205 56.606 56.400 0.002 0.000 0.984 222 E CB 0.476 30.177 29.700 0.002 0.000 0.952 222 E HN 0.351 nan 8.360 nan 0.000 0.525 223 P HA 0.138 nan 4.420 nan 0.000 0.254 223 P C -0.599 176.702 177.300 0.002 0.000 1.494 223 P CA 0.107 63.208 63.100 0.002 0.000 0.961 223 P CB 0.599 32.300 31.700 0.002 0.000 1.493 224 E N 1.370 121.572 120.200 0.002 0.000 2.264 224 E HA 0.422 4.773 4.350 0.001 0.000 0.260 224 E C -2.572 174.030 176.600 0.003 0.000 0.961 224 E CA -2.457 53.945 56.400 0.003 0.000 0.834 224 E CB 0.937 30.638 29.700 0.003 0.000 1.230 224 E HN 0.107 nan 8.360 nan 0.000 0.412 225 P HA 0.038 nan 4.420 nan 0.000 0.274 225 P C 0.092 177.395 177.300 0.004 0.000 1.231 225 P CA -0.379 62.723 63.100 0.004 0.000 0.790 225 P CB 0.629 32.332 31.700 0.004 0.000 0.951 226 C N 5.240 124.542 119.300 0.004 0.000 2.648 226 C HA 0.166 4.626 4.460 0.001 0.000 0.415 226 C C -0.738 174.255 174.990 0.005 0.000 1.366 226 C CA -1.475 57.545 59.018 0.004 0.000 1.756 226 C CB -0.708 27.034 27.740 0.004 0.000 2.549 226 C HN 0.463 nan 8.230 nan 0.000 0.597 227 P HA -0.075 nan 4.420 nan 0.000 0.226 227 P C 1.114 178.418 177.300 0.006 0.000 1.153 227 P CA 1.271 64.374 63.100 0.005 0.000 0.777 227 P CB 0.031 31.734 31.700 0.005 0.000 0.794 228 K N 0.358 120.762 120.400 0.006 0.000 2.186 228 K HA -0.030 4.291 4.320 0.001 0.000 0.202 228 K C 1.531 178.136 176.600 0.008 0.000 1.052 228 K CA 1.351 57.642 56.287 0.007 0.000 0.965 228 K CB -0.068 32.435 32.500 0.006 0.000 0.746 228 K HN 0.225 nan 8.250 nan 0.000 0.457 229 C N -0.292 119.012 119.300 0.008 0.000 3.104 229 C HA 0.420 4.880 4.460 0.001 0.000 0.284 229 C C 0.911 175.906 174.990 0.009 0.000 1.326 229 C CA -0.858 58.165 59.018 0.008 0.000 1.725 229 C CB -0.399 27.345 27.740 0.008 0.000 2.156 229 C HN 0.529 nan 8.230 nan 0.000 0.638 230 L N 1.552 122.780 121.223 0.008 0.000 3.843 230 L HA -0.177 4.163 4.340 0.001 0.000 0.411 230 L C 1.133 178.007 176.870 0.007 0.000 1.205 230 L CA 1.493 56.338 54.840 0.008 0.000 0.945 230 L CB -1.663 40.401 42.059 0.009 0.000 1.929 230 L HN 1.297 nan 8.230 nan 0.000 0.934 231 G N -0.552 108.251 108.800 0.006 0.000 2.179 231 G HA2 -0.356 3.604 3.960 0.001 0.000 0.260 231 G HA3 -0.356 3.604 3.960 0.001 0.000 0.260 231 G C 0.974 175.878 174.900 0.006 0.000 0.977 231 G CA 0.547 45.651 45.100 0.005 0.000 0.641 231 G HN 0.525 nan 8.290 nan 0.000 0.533 232 K N -0.081 120.323 120.400 0.007 0.000 2.361 232 K HA 0.341 4.661 4.320 0.001 0.000 0.196 232 K C 2.063 178.667 176.600 0.007 0.000 1.039 232 K CA 0.723 57.014 56.287 0.007 0.000 1.001 232 K CB -0.000 32.505 32.500 0.009 0.000 0.795 232 K HN 1.277 nan 8.250 nan 0.000 0.495 233 G N 1.407 110.211 108.800 0.006 0.000 2.179 233 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 233 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 233 G C 0.087 174.990 174.900 0.006 0.000 0.977 233 G CA 0.454 45.557 45.100 0.006 0.000 0.641 233 G HN 0.267 nan 8.290 nan 0.000 0.533 234 V N -1.688 118.230 119.914 0.007 0.000 3.114 234 V HA 0.905 5.026 4.120 0.001 0.000 0.308 234 V C -0.007 176.093 176.094 0.009 0.000 1.168 234 V CA -1.001 61.304 62.300 0.008 0.000 1.015 234 V CB 2.194 34.022 31.823 0.009 0.000 1.050 234 V HN 1.191 nan 8.190 nan 0.000 0.433 235 I N 0.163 120.738 120.570 0.009 0.000 2.785 235 I HA 0.693 4.863 4.170 0.001 0.000 0.302 235 I C -0.675 175.450 176.117 0.012 0.000 1.069 235 I CA -1.142 60.165 61.300 0.011 0.000 1.045 235 I CB 2.180 40.186 38.000 0.009 0.000 1.236 235 I HN 0.650 nan 8.210 nan 0.000 0.429 236 L N 3.190 124.422 121.223 0.015 0.000 2.439 236 L HA 0.342 4.683 4.340 0.001 0.000 0.269 236 L C 0.928 177.805 176.870 0.013 0.000 1.179 236 L CA -0.323 54.527 54.840 0.017 0.000 0.828 236 L CB 1.081 43.154 42.059 0.023 0.000 1.106 236 L HN 0.831 nan 8.230 nan 0.000 0.467 237 T N -1.255 113.307 114.554 0.013 0.000 2.862 237 T HA 0.423 4.773 4.350 0.001 0.000 0.276 237 T C 1.114 175.819 174.700 0.009 0.000 0.974 237 T CA -0.184 61.921 62.100 0.009 0.000 0.966 237 T CB 1.518 70.391 68.868 0.007 0.000 1.072 237 T HN 0.612 nan 8.240 nan 0.000 0.538 238 A N 0.144 122.966 122.820 0.004 0.000 1.908 238 A HA -0.118 4.203 4.320 0.001 0.000 0.218 238 A C 2.398 179.985 177.584 0.005 0.000 1.181 238 A CA 2.119 54.156 52.037 0.001 0.000 0.627 238 A CB -1.336 17.661 19.000 -0.005 0.000 0.818 238 A HN 0.883 nan 8.150 nan 0.000 0.445 239 Q N -0.075 119.728 119.800 0.005 0.000 2.050 239 Q HA -0.045 4.295 4.340 0.001 0.000 0.202 239 Q C 1.956 177.968 176.000 0.021 0.000 0.980 239 Q CA 2.365 58.173 55.803 0.007 0.000 0.840 239 Q CB -1.064 27.675 28.738 0.002 0.000 0.898 239 Q HN 0.480 nan 8.270 nan 0.000 0.424 240 G N -0.584 108.230 108.800 0.023 0.000 2.418 240 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 240 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 240 G C 1.570 176.500 174.900 0.050 0.000 1.158 240 G CA 0.987 46.107 45.100 0.034 0.000 0.771 240 G HN 0.467 nan 8.290 nan 0.000 0.545 241 S N -0.102 115.624 115.700 0.043 0.000 2.368 241 S HA -0.126 4.344 4.470 0.001 0.000 0.225 241 S C 2.483 177.133 174.600 0.084 0.000 1.030 241 S CA 2.254 60.488 58.200 0.056 0.000 0.999 241 S CB -0.606 62.611 63.200 0.030 0.000 0.844 241 S HN 0.347 nan 8.310 nan 0.000 0.459 242 T N 2.640 117.230 114.554 0.061 0.000 2.708 242 T HA 0.031 4.382 4.350 0.001 0.000 0.266 242 T C 1.717 176.505 174.700 0.146 0.000 1.037 242 T CA 1.544 63.689 62.100 0.076 0.000 1.146 242 T CB -0.365 68.518 68.868 0.025 0.000 0.865 242 T HN 0.332 nan 8.240 nan 0.000 0.435 243 L N 0.137 121.431 121.223 0.118 0.000 2.056 243 L HA -0.005 4.336 4.340 0.001 0.000 0.207 243 L C 2.435 179.431 176.870 0.210 0.000 1.078 243 L CA 0.682 55.619 54.840 0.161 0.000 0.749 243 L CB -0.490 41.628 42.059 0.098 0.000 0.901 243 L HN 0.208 nan 8.230 nan 0.000 0.433 244 L N -0.709 120.603 121.223 0.147 0.000 2.046 244 L HA -0.254 4.086 4.340 0.001 0.000 0.208 244 L C 2.690 179.633 176.870 0.122 0.000 1.077 244 L CA 1.769 56.677 54.840 0.114 0.000 0.747 244 L CB -0.801 41.307 42.059 0.082 0.000 0.896 244 L HN 0.285 nan 8.230 nan 0.000 0.432 245 H N -1.333 117.783 119.070 0.078 0.000 2.293 245 H HA -0.258 4.299 4.556 0.000 0.000 0.300 245 H C 2.173 177.551 175.328 0.085 0.000 1.082 245 H CA 2.320 58.404 56.048 0.060 0.000 1.308 245 H CB -0.343 29.457 29.762 0.063 0.000 1.375 245 H HN 0.431 nan 8.280 nan 0.000 0.495 246 F N 1.619 121.650 119.950 0.135 0.000 2.065 246 F HA -0.255 4.272 4.527 0.000 0.000 0.298 246 F C 2.412 178.266 175.800 0.090 0.000 1.112 246 F CA 1.469 59.548 58.000 0.131 0.000 1.212 246 F CB -0.572 38.507 39.000 0.132 0.000 0.975 246 F HN 0.076 nan 8.300 nan 0.000 0.476 247 I N 0.805 121.321 120.570 -0.089 0.000 2.142 247 I HA -0.289 3.881 4.170 0.001 0.000 0.240 247 I C 2.311 178.282 176.117 -0.245 0.000 1.078 247 I CA 1.648 62.818 61.300 -0.216 0.000 1.343 247 I CB -1.473 36.513 38.000 -0.024 0.000 1.046 247 I HN 0.224 nan 8.210 nan 0.000 0.405 248 K N 0.723 121.007 120.400 -0.193 0.000 2.103 248 K HA -0.236 4.084 4.320 0.001 0.000 0.207 248 K C 2.127 178.472 176.600 -0.426 0.000 1.048 248 K CA 1.499 57.649 56.287 -0.228 0.000 0.930 248 K CB -0.210 32.188 32.500 -0.169 0.000 0.716 248 K HN 0.248 nan 8.250 nan 0.000 0.444 249 K N 0.372 120.452 120.400 -0.532 0.000 2.097 249 K HA -0.168 4.153 4.320 0.001 0.000 0.206 249 K C 1.741 177.767 176.600 -0.956 0.000 1.049 249 K CA 1.355 57.192 56.287 -0.750 0.000 0.933 249 K CB 0.065 32.175 32.500 -0.650 0.000 0.717 249 K HN 0.327 nan 8.250 nan 0.000 0.442 250 H N -0.827 117.876 119.070 -0.611 0.000 2.547 250 H HA 0.110 4.667 4.556 0.001 0.000 0.272 250 H C 1.730 176.863 175.328 -0.325 0.000 0.971 250 H CA 0.913 56.676 56.048 -0.475 0.000 1.245 250 H CB 0.561 29.996 29.762 -0.545 0.000 1.440 250 H HN 0.214 nan 8.280 nan 0.000 0.540 251 I N -0.764 119.674 120.570 -0.220 0.000 4.035 251 I HA -0.070 4.100 4.170 0.001 0.000 0.321 251 I C 1.058 177.169 176.117 -0.011 0.000 1.289 251 I CA 0.120 61.370 61.300 -0.084 0.000 1.236 251 I CB 0.255 38.212 38.000 -0.072 0.000 1.076 251 I HN 0.208 nan 8.210 nan 0.000 0.418 252 H N 0.413 119.417 119.070 -0.110 0.000 5.152 252 H HA -0.252 4.304 4.556 0.000 0.000 0.059 252 H C 0.531 175.817 175.328 -0.070 0.000 0.543 252 H CA 2.302 58.291 56.048 -0.099 0.000 1.018 252 H CB -1.102 28.609 29.762 -0.085 0.000 0.579 252 H HN 0.394 nan 8.280 nan 0.000 0.775 253 E N 0.000 120.249 120.200 0.082 0.000 0.000 253 E HA 0.000 4.350 4.350 0.001 0.000 0.000 253 E CA 0.000 56.419 56.400 0.031 0.000 0.000 253 E CB 0.000 29.714 29.700 0.024 0.000 0.000 253 E HN 0.000 nan 8.360 nan 0.000 0.000