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 1gnf_1_A DATA FIRST_RESID 198 DATA SEQUENCE GSEARECVNC GATATPLWRR DRTGHYLCNA CGLYHKMNGQ NRPLIR 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 198 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 198 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 198 G C 0.000 174.897 174.900 -0.006 0.000 0.946 198 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 199 S N 0.716 116.416 115.700 0.000 0.000 3.587 199 S HA -0.260 4.265 4.470 0.004 -0.052 0.337 199 S C -0.217 174.366 174.600 -0.027 0.000 1.119 199 S CA 0.541 58.736 58.200 -0.010 0.000 0.976 199 S CB -0.214 62.974 63.200 -0.020 0.000 0.922 199 S HN 0.057 8.373 8.310 0.009 0.000 0.503 200 E N 1.032 121.224 120.200 -0.013 0.000 2.002 200 E HA -0.348 3.984 4.350 -0.031 0.000 0.213 200 E C 0.207 176.775 176.600 -0.053 0.000 1.024 200 E CA 1.992 58.377 56.400 -0.024 0.000 0.876 200 E CB 0.138 29.838 29.700 -0.001 0.000 0.799 200 E HN -0.037 8.305 8.360 0.001 0.019 0.497 201 A N -1.290 121.515 122.820 -0.025 0.000 2.262 201 A HA 0.000 4.245 4.320 -0.124 0.000 0.275 201 A C 0.287 177.723 177.584 -0.247 0.000 1.402 201 A CA -0.282 51.708 52.037 -0.079 0.000 0.817 201 A CB 0.278 19.342 19.000 0.108 0.000 1.271 201 A HN -0.099 8.063 8.150 0.020 0.000 0.520 202 R N -1.732 118.395 120.500 -0.621 0.000 2.707 202 R HA -0.140 3.748 4.340 -0.753 0.000 0.270 202 R C -1.259 174.712 176.300 -0.548 0.000 1.083 202 R CA 0.553 55.989 56.100 -1.108 0.000 1.182 202 R CB 1.136 29.839 30.300 -2.662 0.000 1.084 202 R HN 0.259 8.141 8.270 -0.647 0.000 0.528 203 E N 0.643 120.678 120.200 -0.277 0.000 2.145 203 E HA 0.091 4.749 4.350 0.294 -0.131 0.262 203 E C -1.404 175.391 176.600 0.324 0.000 0.883 203 E CA -1.199 55.287 56.400 0.144 0.000 0.748 203 E CB 1.412 31.135 29.700 0.040 0.000 1.140 203 E HN 0.123 8.262 8.360 -0.367 0.000 0.417 204 C N 7.704 127.333 119.300 0.548 0.000 2.531 204 C HA -0.080 5.050 4.460 0.613 -0.303 0.401 204 C C 2.606 177.697 174.990 0.168 0.000 1.473 204 C CA -0.133 59.129 59.018 0.406 0.000 1.472 204 C CB -0.099 27.748 27.740 0.178 0.000 2.429 204 C HN 0.201 8.763 8.230 0.588 0.021 0.620 205 V N 5.037 125.014 119.914 0.105 0.000 2.794 205 V HA -0.471 3.597 4.120 -0.087 0.000 0.260 205 V C -0.108 175.926 176.094 -0.100 0.000 1.103 205 V CA 2.877 65.114 62.300 -0.105 0.000 1.125 205 V CB -0.639 30.929 31.823 -0.424 0.000 0.702 205 V HN 0.284 8.594 8.190 0.200 0.000 0.494 206 N N -2.226 116.454 118.700 -0.032 0.000 2.319 206 N HA -0.119 4.586 4.740 -0.057 0.000 0.189 206 N C 0.268 175.768 175.510 -0.016 0.000 1.042 206 N CA 2.221 55.251 53.050 -0.034 0.000 0.879 206 N CB 1.680 40.157 38.487 -0.017 0.000 1.052 206 N HN -0.731 7.599 8.380 0.020 0.061 0.446 207 C N -5.819 113.483 119.300 0.004 0.000 3.336 207 C HA 0.357 4.814 4.460 -0.006 0.000 0.291 207 C C 0.622 175.627 174.990 0.026 0.000 1.363 207 C CA -1.672 57.348 59.018 0.003 0.000 1.737 207 C CB 1.146 28.880 27.740 -0.010 0.000 2.274 207 C HN -0.589 7.651 8.230 0.016 0.000 0.663 208 G N 1.731 110.568 108.800 0.061 0.000 2.184 208 G HA2 -0.413 3.643 3.960 0.128 0.000 0.264 208 G HA3 -0.413 3.586 3.960 0.065 0.000 0.264 208 G C -0.422 174.559 174.900 0.135 0.000 0.975 208 G CA 0.418 45.577 45.100 0.099 0.000 0.642 208 G HN 0.283 8.502 8.290 0.067 0.112 0.536 209 A N -0.193 122.678 122.820 0.085 0.000 2.524 209 A HA -0.205 4.132 4.320 0.029 0.000 0.271 209 A C -0.159 177.509 177.584 0.139 0.000 1.097 209 A CA 0.870 52.927 52.037 0.033 0.000 0.791 209 A CB -0.236 18.714 19.000 -0.084 0.000 1.028 209 A HN -0.746 7.354 8.150 0.052 0.081 0.518 210 T N 1.452 116.139 114.554 0.222 0.000 3.223 210 T HA 0.033 5.135 4.350 1.045 -0.125 0.259 210 T C -0.761 174.118 174.700 0.299 0.000 1.015 210 T CA -0.325 62.056 62.100 0.468 0.000 0.908 210 T CB -0.011 69.024 68.868 0.278 0.000 1.054 210 T HN -0.252 8.071 8.240 0.138 0.000 0.567 211 A N 0.457 123.321 122.820 0.075 0.000 2.589 211 A HA 0.270 4.639 4.320 0.081 0.000 0.283 211 A C -0.330 177.188 177.584 -0.110 0.000 1.187 211 A CA -0.885 51.163 52.037 0.019 0.000 0.957 211 A CB -0.140 18.863 19.000 0.005 0.000 1.175 211 A HN -0.216 7.842 8.150 -0.010 0.086 0.532 212 T N 1.493 115.851 114.554 -0.326 0.000 2.903 212 T HA 0.013 4.176 4.350 -0.311 0.000 0.314 212 T C 0.093 174.604 174.700 -0.315 0.000 1.078 212 T CA -1.642 60.184 62.100 -0.456 0.000 1.114 212 T CB 1.237 69.533 68.868 -0.953 0.000 0.987 212 T HN -0.576 7.349 8.240 -0.424 0.061 0.548 213 P HA 0.036 4.417 4.420 -0.065 0.000 0.222 213 P C -1.104 176.139 177.300 -0.094 0.000 1.153 213 P CA 0.871 63.904 63.100 -0.110 0.000 0.798 213 P CB 0.361 32.014 31.700 -0.079 0.000 0.796 214 L N -2.233 118.883 121.223 -0.178 0.000 2.588 214 L HA 0.242 4.617 4.340 0.058 0.000 0.263 214 L C -2.329 174.473 176.870 -0.113 0.000 0.935 214 L CA 0.719 55.525 54.840 -0.057 0.000 0.891 214 L CB 2.433 44.492 42.059 0.000 0.000 1.318 214 L HN -0.844 7.195 8.230 -0.279 0.024 0.409 215 W N 1.386 122.731 121.300 0.074 0.000 2.183 215 W HA 0.201 5.080 4.660 0.135 -0.138 0.348 215 W C -0.435 176.192 176.519 0.180 0.000 1.257 215 W CA -0.600 56.834 57.345 0.148 0.000 1.324 215 W CB 0.887 30.441 29.460 0.157 0.000 1.144 215 W HN -0.321 8.130 8.180 0.451 0.000 0.622 216 R N 0.309 121.081 120.500 0.453 0.000 2.542 216 R HA 0.215 4.693 4.340 0.231 0.000 0.284 216 R C -1.951 174.433 176.300 0.142 0.000 1.167 216 R CA -0.745 55.501 56.100 0.243 0.000 1.000 216 R CB 1.789 32.175 30.300 0.144 0.000 1.229 216 R HN 0.341 8.950 8.270 0.566 0.000 0.416 217 R N 4.141 124.636 120.500 -0.008 0.000 2.543 217 R HA 0.281 4.578 4.340 -0.184 -0.067 0.268 217 R C -0.665 175.587 176.300 -0.080 0.000 1.067 217 R CA -0.636 55.358 56.100 -0.178 0.000 1.142 217 R CB 0.880 30.942 30.300 -0.398 0.000 1.110 217 R HN 0.205 8.489 8.270 0.023 0.000 0.549 218 D N 0.938 121.275 120.400 -0.105 0.000 2.723 218 D HA 0.204 4.838 4.640 -0.011 0.000 0.247 218 D C 0.969 177.210 176.300 -0.099 0.000 1.134 218 D CA -1.706 52.252 54.000 -0.070 0.000 1.099 218 D CB 0.175 40.899 40.800 -0.126 0.000 1.287 218 D HN 0.015 8.382 8.370 -0.145 -0.084 0.634 219 R N -1.251 119.217 120.500 -0.054 0.000 2.170 219 R HA -0.190 4.125 4.340 -0.042 0.000 0.242 219 R C 0.908 177.121 176.300 -0.144 0.000 1.145 219 R CA 3.039 59.104 56.100 -0.058 0.000 0.984 219 R CB -0.246 30.056 30.300 0.005 0.000 0.869 219 R HN 0.488 8.761 8.270 0.005 0.000 0.455 220 T N -6.097 108.308 114.554 -0.248 0.000 3.129 220 T HA 0.012 4.173 4.350 -0.316 0.000 0.251 220 T C 0.812 175.208 174.700 -0.506 0.000 1.117 220 T CA -0.453 61.382 62.100 -0.441 0.000 1.034 220 T CB 0.019 68.455 68.868 -0.721 0.000 0.968 220 T HN -0.717 7.487 8.240 -0.235 -0.105 0.526 221 G N 2.976 111.575 108.800 -0.336 0.000 2.249 221 G HA2 -0.460 3.354 3.960 -0.285 0.000 0.273 221 G HA3 -0.460 3.344 3.960 -0.260 0.000 0.273 221 G C -0.502 174.170 174.900 -0.380 0.000 1.036 221 G CA 1.135 46.046 45.100 -0.315 0.000 0.824 221 G HN 0.315 8.253 8.290 -0.257 0.198 0.504 222 H N -1.155 117.753 119.070 -0.269 0.000 2.136 222 H HA -0.042 4.423 4.556 -0.151 0.000 0.311 222 H C -1.137 173.960 175.328 -0.385 0.000 1.737 222 H CA 0.191 56.108 56.048 -0.217 0.000 1.439 222 H CB 2.064 31.776 29.762 -0.082 0.000 1.733 222 H HN -0.346 8.070 8.280 -0.268 -0.298 0.637 223 Y N -2.306 118.159 120.300 0.275 0.000 2.512 223 Y HA 0.144 4.893 4.550 0.331 0.000 0.326 223 Y C -1.257 174.913 175.900 0.450 0.000 1.008 223 Y CA -1.281 57.031 58.100 0.354 0.000 1.139 223 Y CB -0.412 38.188 38.460 0.234 0.000 1.137 223 Y HN 0.229 8.705 8.280 0.327 0.000 0.630 224 L N 0.366 121.799 121.223 0.350 0.000 2.473 224 L HA -0.082 4.354 4.340 0.160 0.000 0.280 224 L C 0.612 177.527 176.870 0.076 0.000 1.266 224 L CA 1.446 56.398 54.840 0.187 0.000 0.824 224 L CB 0.582 42.702 42.059 0.101 0.000 1.091 224 L HN -0.256 8.126 8.230 0.254 0.000 0.534 225 C N -4.460 114.775 119.300 -0.108 0.000 2.525 225 C HA 0.023 4.015 4.460 -0.780 0.000 0.291 225 C C 0.020 174.859 174.990 -0.252 0.000 1.351 225 C CA 0.343 59.127 59.018 -0.391 0.000 1.771 225 C CB 0.922 28.459 27.740 -0.338 0.000 2.177 225 C HN 0.259 8.460 8.230 -0.049 0.000 0.510 226 N N -1.282 117.346 118.700 -0.119 0.000 2.562 226 N HA -0.107 4.598 4.740 -0.058 0.000 0.310 226 N C 1.260 176.756 175.510 -0.024 0.000 0.701 226 N CA 1.753 54.759 53.050 -0.073 0.000 1.307 226 N CB -0.455 37.971 38.487 -0.102 0.000 1.987 226 N HN -0.206 8.125 8.380 -0.081 0.000 1.582 227 A N 1.881 124.685 122.820 -0.026 0.000 2.119 227 A HA 0.065 4.395 4.320 0.017 0.000 0.217 227 A C 1.351 178.949 177.584 0.024 0.000 1.153 227 A CA 2.107 54.147 52.037 0.004 0.000 0.692 227 A CB -0.346 18.649 19.000 -0.008 0.000 0.799 227 A HN 0.394 8.515 8.150 -0.048 0.000 0.458 228 C N -4.173 115.134 119.300 0.010 0.000 2.432 228 C HA -0.174 4.293 4.460 0.012 0.000 0.282 228 C C 1.696 176.728 174.990 0.070 0.000 1.388 228 C CA 2.413 61.446 59.018 0.023 0.000 1.777 228 C CB -1.179 26.565 27.740 0.007 0.000 1.882 228 C HN 0.246 8.431 8.230 -0.012 0.038 0.520 229 G N -2.077 106.770 108.800 0.079 0.000 2.744 229 G HA2 0.064 4.109 3.960 0.141 0.000 0.211 229 G HA3 0.064 4.086 3.960 0.104 0.000 0.211 229 G C 0.458 175.454 174.900 0.160 0.000 1.146 229 G CA 0.422 45.596 45.100 0.124 0.000 0.787 229 G HN -0.748 7.540 8.290 0.052 0.034 0.534 230 L N 1.897 123.195 121.223 0.124 0.000 2.064 230 L HA -0.542 3.848 4.340 0.083 0.000 0.216 230 L C 0.478 177.447 176.870 0.165 0.000 1.077 230 L CA 2.890 57.801 54.840 0.118 0.000 0.766 230 L CB -0.126 41.993 42.059 0.100 0.000 0.890 230 L HN -0.702 7.470 8.230 0.093 0.113 0.435 231 Y N -1.579 118.757 120.300 0.061 0.000 2.097 231 Y HA -0.461 4.113 4.550 0.041 0.000 0.282 231 Y C 2.364 178.320 175.900 0.095 0.000 1.152 231 Y CA 3.223 61.362 58.100 0.065 0.000 1.136 231 Y CB -0.548 37.954 38.460 0.070 0.000 0.975 231 Y HN -0.196 8.273 8.280 0.325 0.006 0.498 232 H N -0.779 118.366 119.070 0.125 0.000 2.489 232 H HA -0.289 4.294 4.556 0.014 -0.019 0.295 232 H C 2.611 177.930 175.328 -0.014 0.000 1.082 232 H CA 3.502 59.573 56.048 0.038 0.000 1.295 232 H CB -0.261 29.548 29.762 0.077 0.000 1.380 232 H HN -0.425 8.110 8.280 0.424 0.000 0.548 233 K N -1.271 119.153 120.400 0.039 0.000 2.007 233 K HA -0.249 4.056 4.320 -0.025 0.000 0.206 233 K C 1.683 178.229 176.600 -0.089 0.000 1.047 233 K CA 2.738 59.013 56.287 -0.021 0.000 0.937 233 K CB 0.239 32.753 32.500 0.023 0.000 0.718 233 K HN -0.328 7.827 8.250 0.112 0.163 0.438 234 M N -3.409 116.127 119.600 -0.106 0.000 2.557 234 M HA -0.062 4.353 4.480 -0.109 0.000 0.262 234 M C 1.950 178.115 176.300 -0.225 0.000 1.168 234 M CA 2.238 57.456 55.300 -0.137 0.000 1.194 234 M CB 0.783 33.320 32.600 -0.104 0.000 1.311 234 M HN -0.395 7.846 8.290 -0.082 0.000 0.489 235 N N -2.684 115.789 118.700 -0.377 0.000 2.171 235 N HA -0.159 4.347 4.740 -0.391 0.000 0.184 235 N C 1.254 176.552 175.510 -0.354 0.000 1.021 235 N CA 2.187 54.924 53.050 -0.522 0.000 0.854 235 N CB 0.909 38.589 38.487 -1.345 0.000 0.994 235 N HN -0.030 8.112 8.380 -0.397 0.000 0.426 236 G N -2.178 106.425 108.800 -0.328 0.000 2.284 236 G HA2 -0.442 3.267 3.960 -0.680 0.000 0.247 236 G HA3 -0.442 3.326 3.960 -0.321 0.000 0.247 236 G C -0.593 174.216 174.900 -0.153 0.000 1.012 236 G CA 0.384 45.250 45.100 -0.391 0.000 0.618 236 G HN 0.289 8.201 8.290 -0.312 0.191 0.521 237 Q N 0.334 120.136 119.800 0.003 0.000 2.370 237 Q HA -0.045 4.410 4.340 0.192 0.000 0.186 237 Q C -0.884 175.386 176.000 0.450 0.000 1.093 237 Q CA -0.280 55.660 55.803 0.228 0.000 1.142 237 Q CB 1.136 30.009 28.738 0.225 0.000 1.175 237 Q HN -0.111 7.943 8.270 -0.172 0.113 0.625 238 N N -0.994 117.911 118.700 0.341 0.000 2.476 238 N HA -0.086 4.795 4.740 0.235 0.000 0.275 238 N C -1.035 174.588 175.510 0.187 0.000 1.190 238 N CA 0.334 53.529 53.050 0.243 0.000 0.977 238 N CB 0.747 39.312 38.487 0.130 0.000 1.200 238 N HN 0.109 8.647 8.380 0.263 0.000 0.515 239 R N 0.489 121.025 120.500 0.060 0.000 2.410 239 R HA 0.213 4.340 4.340 -0.355 0.000 0.288 239 R C -0.632 175.594 176.300 -0.122 0.000 1.051 239 R CA -3.094 52.932 56.100 -0.124 0.000 1.021 239 R CB 0.547 30.809 30.300 -0.064 0.000 1.032 239 R HN 0.261 8.571 8.270 0.066 0.000 0.481 240 P HA -0.085 4.287 4.420 -0.080 0.000 0.209 240 P C -0.596 176.652 177.300 -0.087 0.000 1.203 240 P CA 0.545 63.573 63.100 -0.120 0.000 0.916 240 P CB 0.271 31.884 31.700 -0.145 0.000 0.763 241 L N -3.356 117.811 121.223 -0.094 0.000 5.621 241 L HA -0.249 4.053 4.340 -0.064 0.000 0.281 241 L C -0.756 176.086 176.870 -0.047 0.000 1.106 241 L CA 0.409 55.210 54.840 -0.064 0.000 1.259 241 L CB -0.795 41.231 42.059 -0.055 0.000 2.049 241 L HN -0.386 7.771 8.230 -0.123 0.000 0.852 242 I N -0.726 119.824 120.570 -0.035 0.000 2.841 242 I HA 0.233 4.388 4.170 -0.026 0.000 0.298 242 I C -1.403 174.702 176.117 -0.020 0.000 1.304 242 I CA -0.957 60.327 61.300 -0.026 0.000 1.019 242 I CB 2.786 40.772 38.000 -0.024 0.000 1.282 242 I HN 0.224 8.414 8.210 -0.033 0.000 0.432 243 R N 0.000 120.490 120.500 -0.016 0.000 2.786 243 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 243 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 243 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 243 R HN 0.000 8.261 8.270 -0.016 0.000 0.535