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 3mmy_1_H DATA FIRST_RESID 159 DATA SEQUENCE GTTIKFNPPT GTDTMXXXXX STNISTKHQC ITAMKEYESK SLEELRLEDY DATA SEQUENCE QANRK 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 159 G HA2 0.000 nan 3.960 nan 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 159 G C 0.000 175.022 174.900 0.204 0.000 0.946 159 G CA 0.000 45.173 45.100 0.121 0.000 0.502 160 T N -1.594 113.056 114.554 0.159 0.000 3.213 160 T HA 0.410 4.760 4.350 0.000 0.000 0.240 160 T C 1.167 175.992 174.700 0.209 0.000 1.033 160 T CA 0.687 62.907 62.100 0.200 0.000 1.087 160 T CB 0.244 69.103 68.868 -0.016 0.000 1.119 160 T HN 0.336 nan 8.240 nan 0.000 0.571 161 T N 1.896 116.569 114.554 0.197 0.000 2.867 161 T HA 0.159 4.509 4.350 0.000 0.000 0.268 161 T C 0.837 175.621 174.700 0.139 0.000 1.057 161 T CA 0.528 62.704 62.100 0.128 0.000 1.136 161 T CB -0.295 68.620 68.868 0.079 0.000 0.874 161 T HN 0.557 nan 8.240 nan 0.000 0.466 162 I N 2.188 122.877 120.570 0.199 0.000 2.471 162 I HA 0.110 4.280 4.170 0.000 0.000 0.286 162 I C 0.577 176.848 176.117 0.256 0.000 1.079 162 I CA -0.488 60.914 61.300 0.170 0.000 1.398 162 I CB 0.614 38.641 38.000 0.045 0.000 1.403 162 I HN -0.010 nan 8.210 nan 0.000 0.530 163 K N 6.469 126.964 120.400 0.159 0.000 2.524 163 K HA -0.041 4.279 4.320 0.000 0.000 0.279 163 K C -0.356 176.362 176.600 0.197 0.000 0.993 163 K CA -0.189 56.189 56.287 0.153 0.000 1.030 163 K CB 0.396 32.948 32.500 0.087 0.000 0.891 163 K HN 0.413 nan 8.250 nan 0.000 0.488 164 F N 4.506 124.493 119.950 0.060 0.000 2.538 164 F HA 0.140 4.667 4.527 0.000 0.000 0.371 164 F C -0.296 175.526 175.800 0.038 0.000 1.087 164 F CA 0.037 58.059 58.000 0.037 0.000 1.250 164 F CB 0.356 39.344 39.000 -0.019 0.000 1.110 164 F HN 0.580 nan 8.300 nan 0.000 0.570 165 N N 7.394 125.613 118.700 -0.802 0.000 2.533 165 N HA 0.373 5.113 4.740 0.000 0.000 0.289 165 N C -3.155 171.851 175.510 -0.840 0.000 1.103 165 N CA -2.203 50.417 53.050 -0.716 0.000 0.877 165 N CB 1.882 40.203 38.487 -0.277 0.000 1.419 165 N HN 0.186 nan 8.380 nan 0.000 0.517 166 P HA 0.265 nan 4.420 nan 0.000 0.270 166 P C -2.584 174.627 177.300 -0.149 0.000 1.242 166 P CA -0.915 61.947 63.100 -0.397 0.000 0.768 166 P CB -0.068 31.561 31.700 -0.118 0.000 0.820 167 P HA 0.012 nan 4.420 nan 0.000 0.265 167 P C 0.402 177.724 177.300 0.036 0.000 1.193 167 P CA 0.487 63.584 63.100 -0.005 0.000 0.765 167 P CB 0.110 31.830 31.700 0.033 0.000 0.823 168 T N 0.233 114.797 114.554 0.016 0.000 2.918 168 T HA 0.762 5.112 4.350 0.000 0.000 0.283 168 T C 0.371 175.088 174.700 0.029 0.000 1.001 168 T CA -0.468 61.645 62.100 0.021 0.000 1.041 168 T CB 1.623 70.494 68.868 0.005 0.000 1.028 168 T HN 0.518 nan 8.240 nan 0.000 0.511 169 G N -0.124 108.690 108.800 0.023 0.000 2.634 169 G HA2 0.618 4.578 3.960 0.000 0.000 0.309 169 G HA3 0.618 4.578 3.960 0.000 0.000 0.309 169 G C -1.320 173.585 174.900 0.008 0.000 1.299 169 G CA -0.758 44.354 45.100 0.019 0.000 0.798 169 G HN 0.877 nan 8.290 nan 0.000 0.490 170 T N 0.006 114.563 114.554 0.004 0.000 2.896 170 T HA 0.729 5.079 4.350 0.000 0.000 0.297 170 T C -1.493 173.204 174.700 -0.005 0.000 1.108 170 T CA -0.452 61.648 62.100 -0.000 0.000 1.004 170 T CB 2.480 71.349 68.868 0.001 0.000 1.159 170 T HN 0.636 nan 8.240 nan 0.000 0.499 171 D N -0.234 120.162 120.400 -0.007 0.000 2.779 171 D HA 0.482 5.122 4.640 0.000 0.000 0.331 171 D C -1.174 175.122 176.300 -0.007 0.000 1.331 171 D CA -0.171 53.824 54.000 -0.009 0.000 0.866 171 D CB 2.184 42.974 40.800 -0.016 0.000 1.409 171 D HN 0.699 nan 8.370 nan 0.000 0.486 172 T N -1.722 112.828 114.554 -0.007 0.000 2.901 172 T HA 0.817 5.167 4.350 0.000 0.000 0.293 172 T C -0.200 174.496 174.700 -0.007 0.000 1.084 172 T CA -0.623 61.474 62.100 -0.006 0.000 1.008 172 T CB 1.964 70.829 68.868 -0.004 0.000 1.170 172 T HN 0.394 nan 8.240 nan 0.000 0.509 180 T N 3.192 117.744 114.554 -0.002 0.000 2.856 180 T HA 0.562 4.912 4.350 0.000 0.000 0.283 180 T C -0.701 173.998 174.700 -0.002 0.000 1.008 180 T CA -0.642 61.457 62.100 -0.002 0.000 0.997 180 T CB 0.619 69.486 68.868 -0.002 0.000 0.992 180 T HN 0.686 nan 8.240 nan 0.000 0.454 181 N N 3.858 122.557 118.700 -0.002 0.000 2.497 181 N HA 0.395 5.135 4.740 0.000 0.000 0.271 181 N C -0.088 175.421 175.510 -0.002 0.000 1.142 181 N CA -0.154 52.894 53.050 -0.002 0.000 0.965 181 N CB 0.801 39.288 38.487 -0.001 0.000 1.077 181 N HN 0.727 nan 8.380 nan 0.000 0.462 182 I N -2.396 118.173 120.570 -0.003 0.000 2.785 182 I HA 0.542 4.712 4.170 0.000 0.000 0.302 182 I C 0.213 176.329 176.117 -0.002 0.000 1.069 182 I CA -1.017 60.282 61.300 -0.002 0.000 1.045 182 I CB 2.112 40.110 38.000 -0.004 0.000 1.236 182 I HN 0.213 nan 8.210 nan 0.000 0.429 183 S N 2.234 117.934 115.700 -0.000 0.000 2.585 183 S HA 0.752 5.222 4.470 0.000 0.000 0.277 183 S C -0.165 174.436 174.600 0.002 0.000 1.241 183 S CA 0.117 58.318 58.200 0.002 0.000 1.041 183 S CB 0.851 64.052 63.200 0.003 0.000 0.987 183 S HN 0.956 nan 8.310 nan 0.000 0.512 184 T N 1.226 115.783 114.554 0.004 0.000 2.906 184 T HA 0.620 4.970 4.350 0.000 0.000 0.295 184 T C -1.382 173.331 174.700 0.022 0.000 1.061 184 T CA -1.005 61.098 62.100 0.005 0.000 1.000 184 T CB 1.366 70.227 68.868 -0.012 0.000 1.103 184 T HN 0.611 nan 8.240 nan 0.000 0.486 185 K N 1.199 121.621 120.400 0.036 0.000 2.426 185 K HA 0.269 4.589 4.320 0.000 0.000 0.254 185 K C -1.150 175.525 176.600 0.126 0.000 0.936 185 K CA -0.678 55.650 56.287 0.068 0.000 0.801 185 K CB 1.853 34.387 32.500 0.056 0.000 1.139 185 K HN 0.819 nan 8.250 nan 0.000 0.424 186 H N 3.187 122.285 119.070 0.047 0.000 2.820 186 H HA 0.078 4.634 4.556 -0.000 0.000 0.278 186 H C -0.190 175.231 175.328 0.156 0.000 1.142 186 H CA -0.549 55.544 56.048 0.077 0.000 1.346 186 H CB 0.730 30.529 29.762 0.062 0.000 1.438 186 H HN 0.293 nan 8.280 nan 0.000 0.473 187 Q N 4.702 124.748 119.800 0.409 0.000 2.945 187 Q HA 0.094 4.434 4.340 0.000 0.000 0.323 187 Q C -0.776 175.370 176.000 0.243 0.000 1.188 187 Q CA 0.023 56.051 55.803 0.374 0.000 0.929 187 Q CB -0.289 28.580 28.738 0.218 0.000 1.531 187 Q HN 0.405 nan 8.270 nan 0.000 0.444 188 C N 0.186 119.623 119.300 0.228 0.000 2.607 188 C HA 0.356 4.816 4.460 0.000 0.000 0.350 188 C C 1.730 176.763 174.990 0.073 0.000 1.101 188 C CA -0.813 58.212 59.018 0.011 0.000 1.282 188 C CB 0.332 28.038 27.740 -0.058 0.000 1.825 188 C HN 0.817 nan 8.230 nan 0.000 0.460 189 I N 3.992 124.564 120.570 0.005 0.000 2.264 189 I HA -0.155 4.015 4.170 0.000 0.000 0.248 189 I C 2.352 178.471 176.117 0.004 0.000 1.111 189 I CA 2.542 63.883 61.300 0.068 0.000 1.382 189 I CB 0.436 38.276 38.000 -0.268 0.000 1.060 189 I HN 0.937 nan 8.210 nan 0.000 0.418 190 T N -1.610 112.913 114.554 -0.051 0.000 3.163 190 T HA 0.152 4.502 4.350 0.000 0.000 0.260 190 T C 1.510 176.203 174.700 -0.012 0.000 1.156 190 T CA 0.558 62.668 62.100 0.017 0.000 1.072 190 T CB -0.183 68.684 68.868 -0.002 0.000 0.937 190 T HN 0.376 nan 8.240 nan 0.000 0.528 191 A N 1.002 123.751 122.820 -0.120 0.000 2.123 191 A HA 0.449 4.769 4.320 0.000 0.000 0.214 191 A C 1.211 178.772 177.584 -0.039 0.000 1.152 191 A CA -0.086 51.827 52.037 -0.207 0.000 0.728 191 A CB -0.443 18.139 19.000 -0.696 0.000 0.814 191 A HN 0.582 nan 8.150 nan 0.000 0.464 192 M N -0.115 119.517 119.600 0.053 0.000 2.228 192 M HA 0.085 4.565 4.480 0.000 0.000 0.351 192 M C 1.291 177.642 176.300 0.084 0.000 1.233 192 M CA -0.239 55.120 55.300 0.099 0.000 1.129 192 M CB 0.998 33.745 32.600 0.244 0.000 1.604 192 M HN 0.184 nan 8.290 nan 0.000 0.457 193 K N 2.443 122.859 120.400 0.027 0.000 2.074 193 K HA -0.204 4.117 4.320 0.000 0.000 0.209 193 K C 1.148 177.725 176.600 -0.038 0.000 1.048 193 K CA 2.059 58.345 56.287 -0.002 0.000 0.926 193 K CB 0.078 32.568 32.500 -0.016 0.000 0.713 193 K HN 0.612 nan 8.250 nan 0.000 0.444 194 E N -1.406 118.729 120.200 -0.107 0.000 2.333 194 E HA -0.129 4.221 4.350 0.000 0.000 0.198 194 E C 0.889 177.266 176.600 -0.372 0.000 1.007 194 E CA 1.202 57.428 56.400 -0.290 0.000 0.845 194 E CB -0.060 29.358 29.700 -0.470 0.000 0.766 194 E HN 0.521 nan 8.360 nan 0.000 0.507 195 Y N -0.312 119.991 120.300 0.006 0.000 2.453 195 Y HA 0.122 4.672 4.550 -0.000 0.000 0.247 195 Y C 1.626 177.526 175.900 -0.000 0.000 1.124 195 Y CA -0.207 57.898 58.100 0.008 0.000 1.243 195 Y CB 0.489 38.961 38.460 0.020 0.000 1.213 195 Y HN 0.068 nan 8.280 nan 0.000 0.523 196 E N 0.293 120.562 120.200 0.116 0.000 2.333 196 E HA -0.174 4.176 4.350 0.000 0.000 0.198 196 E C 1.532 178.164 176.600 0.054 0.000 1.007 196 E CA 1.498 57.940 56.400 0.070 0.000 0.845 196 E CB -0.223 29.503 29.700 0.042 0.000 0.766 196 E HN 0.339 nan 8.360 nan 0.000 0.507 197 S N -0.484 115.246 115.700 0.051 0.000 2.593 197 S HA 0.160 4.630 4.470 0.000 0.000 0.217 197 S C 0.380 175.005 174.600 0.042 0.000 0.966 197 S CA -0.366 57.856 58.200 0.036 0.000 0.914 197 S CB 0.076 63.289 63.200 0.022 0.000 0.776 197 S HN 0.076 nan 8.310 nan 0.000 0.523 198 K N 1.394 121.832 120.400 0.063 0.000 2.443 198 K HA 0.509 4.829 4.320 0.000 0.000 0.251 198 K C -0.633 175.990 176.600 0.039 0.000 0.972 198 K CA -0.597 55.723 56.287 0.054 0.000 0.833 198 K CB 2.182 34.729 32.500 0.077 0.000 1.317 198 K HN 0.278 nan 8.250 nan 0.000 0.441 199 S N 0.802 116.512 115.700 0.017 0.000 2.652 199 S HA 0.252 4.722 4.470 0.000 0.000 0.270 199 S C 1.420 176.007 174.600 -0.022 0.000 1.243 199 S CA -0.755 57.443 58.200 -0.003 0.000 0.999 199 S CB 0.534 63.729 63.200 -0.009 0.000 0.973 199 S HN 0.600 nan 8.310 nan 0.000 0.544 200 L N 0.431 121.628 121.223 -0.043 0.000 2.043 200 L HA -0.183 4.157 4.340 0.000 0.000 0.212 200 L C 2.633 179.459 176.870 -0.073 0.000 1.075 200 L CA 1.750 56.547 54.840 -0.072 0.000 0.752 200 L CB -0.847 41.164 42.059 -0.080 0.000 0.891 200 L HN 0.683 nan 8.230 nan 0.000 0.432 201 E N 0.140 120.300 120.200 -0.066 0.000 2.110 201 E HA -0.198 4.152 4.350 0.000 0.000 0.193 201 E C 2.089 178.649 176.600 -0.068 0.000 0.988 201 E CA 1.043 57.396 56.400 -0.080 0.000 0.804 201 E CB -0.108 29.550 29.700 -0.069 0.000 0.745 201 E HN 0.462 nan 8.360 nan 0.000 0.458 202 E N 0.187 120.365 120.200 -0.038 0.000 2.051 202 E HA -0.151 4.199 4.350 0.000 0.000 0.192 202 E C 2.072 178.669 176.600 -0.006 0.000 0.991 202 E CA 0.856 57.246 56.400 -0.017 0.000 0.799 202 E CB -0.134 29.567 29.700 0.003 0.000 0.748 202 E HN 0.210 nan 8.360 nan 0.000 0.449 203 L N 0.456 121.675 121.223 -0.006 0.000 2.046 203 L HA -0.190 4.150 4.340 0.000 0.000 0.208 203 L C 2.752 179.618 176.870 -0.006 0.000 1.077 203 L CA 1.173 56.018 54.840 0.007 0.000 0.747 203 L CB -0.391 41.653 42.059 -0.025 0.000 0.896 203 L HN 0.077 nan 8.230 nan 0.000 0.432 204 R N 0.285 120.753 120.500 -0.052 0.000 2.073 204 R HA -0.218 4.122 4.340 0.000 0.000 0.234 204 R C 2.337 178.588 176.300 -0.081 0.000 1.134 204 R CA 1.577 57.629 56.100 -0.080 0.000 0.952 204 R CB -0.293 29.896 30.300 -0.184 0.000 0.850 204 R HN 0.180 nan 8.270 nan 0.000 0.433 205 L N 1.491 122.656 121.223 -0.097 0.000 2.083 205 L HA -0.120 4.220 4.340 0.000 0.000 0.209 205 L C 1.688 178.588 176.870 0.049 0.000 1.083 205 L CA 1.824 56.633 54.840 -0.051 0.000 0.752 205 L CB -0.338 41.690 42.059 -0.052 0.000 0.899 205 L HN 0.227 nan 8.230 nan 0.000 0.433 206 E N -0.606 119.621 120.200 0.046 0.000 2.031 206 E HA -0.227 4.123 4.350 0.000 0.000 0.193 206 E C 1.833 178.489 176.600 0.094 0.000 0.994 206 E CA 1.408 57.847 56.400 0.065 0.000 0.800 206 E CB -0.130 29.606 29.700 0.059 0.000 0.752 206 E HN 0.501 nan 8.360 nan 0.000 0.447 207 D N -0.196 120.271 120.400 0.113 0.000 2.123 207 D HA -0.177 4.463 4.640 0.000 0.000 0.196 207 D C 1.757 178.170 176.300 0.187 0.000 0.992 207 D CA 1.098 55.181 54.000 0.137 0.000 0.833 207 D CB -0.258 40.628 40.800 0.143 0.000 0.954 207 D HN 0.196 nan 8.370 nan 0.000 0.455 208 Y N 1.277 121.576 120.300 -0.001 0.000 2.181 208 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 208 Y C 2.569 178.469 175.900 0.001 0.000 1.146 208 Y CA 0.998 59.097 58.100 -0.002 0.000 1.164 208 Y CB -0.510 37.947 38.460 -0.005 0.000 0.982 208 Y HN 0.079 nan 8.280 nan 0.000 0.515 209 Q N -1.033 118.861 119.800 0.157 0.000 2.119 209 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 209 Q C 2.089 178.118 176.000 0.049 0.000 0.972 209 Q CA 1.256 57.109 55.803 0.083 0.000 0.847 209 Q CB -0.257 28.521 28.738 0.068 0.000 0.903 209 Q HN 0.429 nan 8.270 nan 0.000 0.433 210 A N 0.811 123.662 122.820 0.050 0.000 2.278 210 A HA 0.000 4.320 4.320 0.000 0.000 0.212 210 A C 0.458 178.048 177.584 0.011 0.000 1.213 210 A CA 0.180 52.236 52.037 0.031 0.000 0.840 210 A CB -0.287 18.736 19.000 0.038 0.000 0.866 210 A HN 0.486 nan 8.150 nan 0.000 0.489 211 N N -0.638 118.058 118.700 -0.006 0.000 2.708 211 N HA -0.220 4.520 4.740 0.000 0.000 0.251 211 N C 0.081 175.563 175.510 -0.046 0.000 1.017 211 N CA 1.047 54.065 53.050 -0.053 0.000 0.742 211 N CB -1.197 37.259 38.487 -0.052 0.000 0.943 211 N HN 0.617 nan 8.380 nan 0.000 0.539 212 R N 0.769 121.258 120.500 -0.019 0.000 3.785 212 R HA 0.204 4.544 4.340 0.000 0.000 0.255 212 R C -0.160 176.133 176.300 -0.011 0.000 1.485 212 R CA -0.466 55.632 56.100 -0.004 0.000 1.555 212 R CB 0.195 30.511 30.300 0.027 0.000 1.362 212 R HN 0.208 nan 8.270 nan 0.000 0.702 213 K N 0.000 120.360 120.400 -0.067 0.000 2.780 213 K HA 0.000 4.320 4.320 0.000 0.000 0.191 213 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 213 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543