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 3iuf_1_A DATA FIRST_RESID 203 DATA SEQUENCE EDRDKPYACD ICGKRYKNRP GLSYHYAHSH LA 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 203 E HA 0.000 nan 4.350 nan 0.000 0.291 203 E C 0.000 176.579 176.600 -0.036 0.000 1.382 203 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 203 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 204 D N 0.866 121.243 120.400 -0.039 0.000 2.384 204 D HA -0.100 4.490 4.640 -0.082 0.000 0.222 204 D C 1.776 178.031 176.300 -0.074 0.000 0.976 204 D CA 1.287 55.254 54.000 -0.056 0.000 0.915 204 D CB -0.387 40.384 40.800 -0.048 0.000 0.896 204 D HN -0.030 nan 8.370 nan 0.000 0.523 205 R N -0.314 120.152 120.500 -0.057 0.000 2.075 205 R HA 0.076 4.367 4.340 -0.082 0.000 0.220 205 R C 1.812 178.080 176.300 -0.053 0.000 1.118 205 R CA 1.271 57.337 56.100 -0.057 0.000 0.986 205 R CB -0.186 30.091 30.300 -0.037 0.000 0.884 205 R HN 0.384 nan 8.270 nan 0.000 0.439 206 D N -0.398 119.981 120.400 -0.036 0.000 2.183 206 D HA -0.024 4.567 4.640 -0.082 0.000 0.203 206 D C -0.173 176.120 176.300 -0.012 0.000 0.969 206 D CA 1.028 55.017 54.000 -0.019 0.000 0.842 206 D CB 0.405 41.197 40.800 -0.013 0.000 0.957 206 D HN -0.026 nan 8.370 nan 0.000 0.484 207 K N -0.004 120.378 120.400 -0.030 0.000 2.842 207 K HA 0.184 4.455 4.320 -0.082 0.000 0.176 207 K C -2.212 174.348 176.600 -0.066 0.000 1.080 207 K CA -1.143 55.137 56.287 -0.011 0.000 0.954 207 K CB 2.069 34.561 32.500 -0.014 0.000 1.203 207 K HN 0.070 nan 8.250 nan 0.000 0.611 208 P HA -0.083 nan 4.420 nan 0.000 0.236 208 P C -0.443 176.587 177.300 -0.450 0.000 1.177 208 P CA 0.576 63.450 63.100 -0.375 0.000 0.773 208 P CB 0.144 31.497 31.700 -0.579 0.000 0.878 209 Y N 0.736 121.078 120.300 0.069 0.000 2.387 209 Y HA 0.633 5.191 4.550 0.013 0.000 0.330 209 Y C 0.644 176.617 175.900 0.122 0.000 1.133 209 Y CA -1.128 57.025 58.100 0.089 0.000 1.152 209 Y CB 1.336 39.857 38.460 0.101 0.000 1.215 209 Y HN -0.085 nan 8.280 nan 0.000 0.466 210 A N 0.881 123.862 122.820 0.269 0.000 2.520 210 A HA 0.494 4.765 4.320 -0.082 0.000 0.298 210 A C -1.270 176.438 177.584 0.206 0.000 1.051 210 A CA -0.862 51.296 52.037 0.201 0.000 0.690 210 A CB 0.717 19.783 19.000 0.111 0.000 1.281 210 A HN 0.940 nan 8.150 nan 0.000 0.402 211 C N 2.803 122.220 119.300 0.194 0.000 2.648 211 C HA 0.282 4.693 4.460 -0.082 0.000 0.419 211 C C 1.533 176.621 174.990 0.163 0.000 1.352 211 C CA 0.522 59.674 59.018 0.223 0.000 1.816 211 C CB -0.676 27.206 27.740 0.237 0.000 2.598 211 C HN 0.878 nan 8.230 nan 0.000 0.598 212 D N 4.033 124.534 120.400 0.168 0.000 2.310 212 D HA -0.140 4.451 4.640 -0.082 0.000 0.212 212 D C 1.596 177.909 176.300 0.021 0.000 0.965 212 D CA 1.215 55.272 54.000 0.096 0.000 0.879 212 D CB -0.004 40.865 40.800 0.116 0.000 0.921 212 D HN 0.765 nan 8.370 nan 0.000 0.510 213 I N 0.641 121.194 120.570 -0.028 0.000 2.512 213 I HA -0.096 4.024 4.170 -0.082 0.000 0.247 213 I C 2.427 178.454 176.117 -0.151 0.000 1.094 213 I CA 0.913 62.102 61.300 -0.185 0.000 1.427 213 I CB 0.078 37.786 38.000 -0.485 0.000 1.149 213 I HN 0.200 nan 8.210 nan 0.000 0.438 214 C N -0.441 118.831 119.300 -0.047 0.000 3.070 214 C HA 0.579 4.990 4.460 -0.082 0.000 0.280 214 C C 1.799 176.830 174.990 0.068 0.000 1.264 214 C CA -0.101 58.945 59.018 0.047 0.000 1.690 214 C CB -0.284 27.593 27.740 0.228 0.000 2.049 214 C HN 0.720 nan 8.230 nan 0.000 0.636 215 G N 1.310 110.148 108.800 0.065 0.000 2.184 215 G HA2 -0.319 3.592 3.960 -0.082 0.000 0.264 215 G HA3 -0.319 3.592 3.960 -0.082 0.000 0.264 215 G C 0.149 175.067 174.900 0.030 0.000 0.975 215 G CA 0.593 45.721 45.100 0.047 0.000 0.642 215 G HN 0.876 nan 8.290 nan 0.000 0.536 216 K N 0.832 121.244 120.400 0.020 0.000 2.484 216 K HA 0.293 4.564 4.320 -0.082 0.000 0.280 216 K C 0.777 177.331 176.600 -0.077 0.000 1.013 216 K CA 0.065 56.306 56.287 -0.076 0.000 1.029 216 K CB 0.175 32.576 32.500 -0.165 0.000 0.902 216 K HN 0.431 nan 8.250 nan 0.000 0.481 217 R N 2.807 123.209 120.500 -0.162 0.000 2.486 217 R HA 0.328 4.618 4.340 -0.082 0.000 0.286 217 R C -1.126 174.998 176.300 -0.295 0.000 0.999 217 R CA -0.566 55.478 56.100 -0.094 0.000 0.993 217 R CB 0.920 31.186 30.300 -0.058 0.000 1.084 217 R HN 0.460 nan 8.270 nan 0.000 0.487 218 Y N -0.430 119.914 120.300 0.072 0.000 2.457 218 Y HA 0.095 4.588 4.550 -0.095 0.000 0.343 218 Y C 1.035 177.034 175.900 0.165 0.000 0.994 218 Y CA -0.717 57.447 58.100 0.107 0.000 1.031 218 Y CB 1.986 40.516 38.460 0.115 0.000 1.246 218 Y HN 0.495 nan 8.280 nan 0.000 0.449 219 K N -0.842 119.715 120.400 0.261 0.000 2.228 219 K HA 0.077 4.348 4.320 -0.082 0.000 0.202 219 K C -0.063 176.732 176.600 0.325 0.000 1.051 219 K CA 1.497 57.917 56.287 0.221 0.000 0.960 219 K CB -0.748 31.828 32.500 0.126 0.000 0.743 219 K HN 0.803 nan 8.250 nan 0.000 0.458 220 N N -0.980 117.899 118.700 0.299 0.000 2.357 220 N HA 0.354 5.045 4.740 -0.082 0.000 0.284 220 N C 0.272 175.743 175.510 -0.065 0.000 1.236 220 N CA -1.143 52.005 53.050 0.162 0.000 0.774 220 N CB 1.356 39.899 38.487 0.093 0.000 1.534 220 N HN -0.043 nan 8.380 nan 0.000 0.478 221 R N -0.432 119.875 120.500 -0.322 0.000 2.096 221 R HA 0.003 4.294 4.340 -0.082 0.000 0.235 221 R C -0.971 175.181 176.300 -0.247 0.000 1.127 221 R CA 1.392 57.210 56.100 -0.470 0.000 0.968 221 R CB -1.179 28.820 30.300 -0.503 0.000 0.861 221 R HN 0.514 nan 8.270 nan 0.000 0.440 222 P HA -0.076 nan 4.420 nan 0.000 0.220 222 P C 1.244 178.499 177.300 -0.074 0.000 1.148 222 P CA 1.475 64.523 63.100 -0.085 0.000 0.803 222 P CB -0.140 31.532 31.700 -0.045 0.000 0.782 223 G N 0.351 109.097 108.800 -0.091 0.000 2.433 223 G HA2 -0.251 3.660 3.960 -0.082 0.000 0.216 223 G HA3 -0.251 3.660 3.960 -0.082 0.000 0.216 223 G C 1.428 175.952 174.900 -0.627 0.000 1.186 223 G CA 0.585 45.594 45.100 -0.152 0.000 0.779 223 G HN 0.221 nan 8.290 nan 0.000 0.543 224 L N 1.024 121.808 121.223 -0.732 0.000 2.083 224 L HA 0.034 4.325 4.340 -0.082 0.000 0.209 224 L C 2.890 179.629 176.870 -0.219 0.000 1.083 224 L CA 2.328 56.761 54.840 -0.678 0.000 0.752 224 L CB -0.812 41.078 42.059 -0.282 0.000 0.899 224 L HN 0.242 nan 8.230 nan 0.000 0.433 225 S N -1.614 113.989 115.700 -0.161 0.000 2.365 225 S HA -0.323 4.098 4.470 -0.082 0.000 0.225 225 S C 2.102 176.709 174.600 0.011 0.000 1.039 225 S CA 1.779 59.931 58.200 -0.081 0.000 1.033 225 S CB -0.662 62.487 63.200 -0.086 0.000 0.887 225 S HN 0.648 nan 8.310 nan 0.000 0.447 226 Y N 1.133 121.395 120.300 -0.063 0.000 2.145 226 Y HA -0.150 4.349 4.550 -0.085 0.000 0.286 226 Y C 2.310 178.259 175.900 0.082 0.000 1.145 226 Y CA 2.472 60.595 58.100 0.037 0.000 1.148 226 Y CB -1.001 37.495 38.460 0.060 0.000 0.981 226 Y HN 0.601 nan 8.280 nan 0.000 0.507 227 H N -1.514 117.553 119.070 -0.004 0.000 2.319 227 H HA -0.269 4.241 4.556 -0.076 0.000 0.299 227 H C 2.140 177.436 175.328 -0.053 0.000 1.092 227 H CA 2.353 58.392 56.048 -0.015 0.000 1.302 227 H CB -0.776 28.998 29.762 0.020 0.000 1.373 227 H HN 0.504 nan 8.280 nan 0.000 0.497 228 Y N 0.276 120.580 120.300 0.007 0.000 2.181 228 Y HA -0.222 4.279 4.550 -0.082 0.000 0.288 228 Y C 2.617 178.404 175.900 -0.189 0.000 1.146 228 Y CA 1.483 59.567 58.100 -0.026 0.000 1.164 228 Y CB -0.521 37.930 38.460 -0.015 0.000 0.982 228 Y HN 0.391 nan 8.280 nan 0.000 0.515 229 A N -0.999 121.739 122.820 -0.136 0.000 1.972 229 A HA -0.191 4.080 4.320 -0.082 0.000 0.219 229 A C 1.484 178.673 177.584 -0.658 0.000 1.169 229 A CA 2.031 53.790 52.037 -0.464 0.000 0.635 229 A CB -0.574 17.957 19.000 -0.782 0.000 0.810 229 A HN 0.669 nan 8.150 nan 0.000 0.446 230 H N -1.611 117.274 119.070 -0.308 0.000 3.170 230 H HA 0.277 4.784 4.556 -0.083 0.000 0.264 230 H C -0.122 174.988 175.328 -0.364 0.000 1.113 230 H CA 0.211 56.058 56.048 -0.336 0.000 1.194 230 H CB 0.352 29.841 29.762 -0.454 0.000 1.553 230 H HN 0.335 nan 8.280 nan 0.000 0.538 231 S N 1.148 116.598 115.700 -0.416 0.000 2.617 231 S HA 0.205 4.625 4.470 -0.082 0.000 0.283 231 S C 0.207 174.503 174.600 -0.508 0.000 1.189 231 S CA -0.446 57.354 58.200 -0.667 0.000 1.036 231 S CB 1.026 63.439 63.200 -1.312 0.000 1.014 231 S HN 0.467 nan 8.310 nan 0.000 0.522 232 H N -0.851 118.127 119.070 -0.153 0.000 2.936 232 H HA -0.128 4.378 4.556 -0.084 0.000 0.276 232 H C -0.725 174.545 175.328 -0.098 0.000 1.216 232 H CA 0.392 56.375 56.048 -0.108 0.000 1.132 232 H CB -2.303 27.392 29.762 -0.113 0.000 1.303 232 H HN 0.388 nan 8.280 nan 0.000 0.370 233 L N -0.067 121.135 121.223 -0.036 0.000 2.343 233 L HA 0.676 4.967 4.340 -0.082 0.000 0.275 233 L C 1.356 178.214 176.870 -0.020 0.000 1.056 233 L CA -0.343 54.477 54.840 -0.034 0.000 0.804 233 L CB 1.375 43.402 42.059 -0.054 0.000 1.203 233 L HN 0.237 nan 8.230 nan 0.000 0.440 234 A N 0.000 122.811 122.820 -0.014 0.000 0.000 234 A HA 0.000 4.271 4.320 -0.082 0.000 0.000 234 A CA 0.000 52.031 52.037 -0.010 0.000 0.000 234 A CB 0.000 18.995 19.000 -0.009 0.000 0.000 234 A HN 0.000 nan 8.150 nan 0.000 0.000