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 1oco_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.001 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 3.839 118.394 114.554 0.001 0.000 2.945 2 T HA 1.023 5.373 4.350 -0.000 0.000 0.286 2 T C -0.316 174.385 174.700 0.001 0.000 1.025 2 T CA -0.040 62.061 62.100 0.001 0.000 1.039 2 T CB 1.993 70.862 68.868 0.001 0.000 1.068 2 T HN 1.310 nan 8.240 nan 0.000 0.497 3 A N 1.550 124.371 122.820 0.001 0.000 2.604 3 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 3 A C -0.615 176.970 177.584 0.001 0.000 1.067 3 A CA -1.173 50.865 52.037 0.001 0.000 0.683 3 A CB 1.134 20.135 19.000 0.001 0.000 1.281 3 A HN 0.902 nan 8.150 nan 0.000 0.407 4 K N 1.632 122.032 120.400 0.001 0.000 2.380 4 K HA 0.343 4.663 4.320 -0.000 0.000 0.267 4 K C -1.971 174.629 176.600 0.000 0.000 0.990 4 K CA -0.787 55.500 56.287 0.000 0.000 0.946 4 K CB 0.084 32.584 32.500 0.001 0.000 0.937 4 K HN 0.594 nan 8.250 nan 0.000 0.491 5 P HA 0.047 nan 4.420 nan 0.000 0.274 5 P C -1.016 176.284 177.300 -0.000 0.000 1.237 5 P CA -0.456 62.643 63.100 -0.001 0.000 0.793 5 P CB 0.559 32.258 31.700 -0.001 0.000 0.977 6 A N 2.113 124.932 122.820 -0.001 0.000 2.580 6 A HA -0.066 4.254 4.320 -0.000 0.000 0.244 6 A C 1.473 179.056 177.584 -0.001 0.000 1.045 6 A CA 0.329 52.365 52.037 -0.001 0.000 0.761 6 A CB -0.409 18.590 19.000 -0.001 0.000 0.962 6 A HN 0.542 nan 8.150 nan 0.000 0.512 7 K N 0.662 121.062 120.400 -0.000 0.000 2.155 7 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 7 K C 0.513 177.113 176.600 -0.000 0.000 1.052 7 K CA 1.700 57.987 56.287 -0.000 0.000 0.948 7 K CB 0.073 32.573 32.500 0.001 0.000 0.728 7 K HN 0.911 nan 8.250 nan 0.000 0.448 8 T N 0.275 114.828 114.554 -0.000 0.000 3.658 8 T HA 0.226 4.576 4.350 -0.000 0.000 0.245 8 T C -2.561 172.138 174.700 -0.001 0.000 1.292 8 T CA -1.579 60.521 62.100 -0.001 0.000 1.598 8 T CB 0.562 69.430 68.868 -0.000 0.000 0.861 8 T HN -0.071 nan 8.240 nan 0.000 0.663 9 P HA 0.032 nan 4.420 nan 0.000 0.267 9 P C -0.530 176.767 177.300 -0.004 0.000 1.175 9 P CA 0.344 63.442 63.100 -0.003 0.000 0.763 9 P CB 0.390 32.088 31.700 -0.003 0.000 0.795 10 T N 1.357 115.908 114.554 -0.005 0.000 3.042 10 T HA 0.263 4.613 4.350 -0.000 0.000 0.356 10 T C 0.598 175.292 174.700 -0.010 0.000 1.233 10 T CA -0.487 61.609 62.100 -0.007 0.000 1.038 10 T CB -0.104 68.760 68.868 -0.007 0.000 1.089 10 T HN 0.536 nan 8.240 nan 0.000 0.531 11 S N 3.693 119.387 115.700 -0.010 0.000 2.566 11 S HA 0.098 4.568 4.470 -0.000 0.000 0.280 11 S C -1.534 173.057 174.600 -0.015 0.000 1.343 11 S CA -0.822 57.372 58.200 -0.011 0.000 1.036 11 S CB 0.560 63.754 63.200 -0.010 0.000 0.866 11 S HN 0.216 nan 8.310 nan 0.000 0.526 12 P HA -0.177 nan 4.420 nan 0.000 0.217 12 P C 1.137 178.422 177.300 -0.024 0.000 1.162 12 P CA 1.603 64.690 63.100 -0.021 0.000 0.901 12 P CB -0.037 31.652 31.700 -0.019 0.000 0.793 13 K N -0.063 120.325 120.400 -0.020 0.000 2.044 13 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 13 K C 2.030 178.617 176.600 -0.022 0.000 1.049 13 K CA 1.665 57.940 56.287 -0.020 0.000 0.927 13 K CB -0.987 31.504 32.500 -0.015 0.000 0.713 13 K HN 0.316 nan 8.250 nan 0.000 0.443 14 E N 0.551 120.740 120.200 -0.018 0.000 2.077 14 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 14 E C 2.226 178.812 176.600 -0.023 0.000 0.989 14 E CA 1.168 57.558 56.400 -0.017 0.000 0.800 14 E CB -0.057 29.636 29.700 -0.012 0.000 0.746 14 E HN 0.366 nan 8.360 nan 0.000 0.452 15 Q N 0.215 119.998 119.800 -0.028 0.000 2.050 15 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 15 Q C 2.351 178.316 176.000 -0.058 0.000 0.980 15 Q CA 1.304 57.085 55.803 -0.038 0.000 0.840 15 Q CB -0.258 28.457 28.738 -0.038 0.000 0.898 15 Q HN 0.245 nan 8.270 nan 0.000 0.424 16 A N 1.111 123.896 122.820 -0.058 0.000 1.917 16 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 16 A C 2.045 179.586 177.584 -0.071 0.000 1.182 16 A CA 1.409 53.402 52.037 -0.074 0.000 0.633 16 A CB -0.752 18.215 19.000 -0.055 0.000 0.819 16 A HN 0.323 nan 8.150 nan 0.000 0.448 17 I N -0.674 119.868 120.570 -0.046 0.000 2.142 17 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 17 I C 2.750 178.848 176.117 -0.032 0.000 1.078 17 I CA 1.248 62.529 61.300 -0.032 0.000 1.343 17 I CB -0.759 37.230 38.000 -0.018 0.000 1.046 17 I HN 0.404 nan 8.210 nan 0.000 0.405 18 G N 0.697 109.479 108.800 -0.030 0.000 2.432 18 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 18 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 18 G C 1.766 176.644 174.900 -0.035 0.000 1.135 18 G CA 0.408 45.498 45.100 -0.016 0.000 0.767 18 G HN 0.309 nan 8.290 nan 0.000 0.550 19 L N 0.508 121.669 121.223 -0.104 0.000 2.141 19 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 19 L C 2.961 179.660 176.870 -0.284 0.000 1.094 19 L CA 1.359 56.058 54.840 -0.235 0.000 0.763 19 L CB -0.054 41.811 42.059 -0.325 0.000 0.908 19 L HN 0.188 nan 8.230 nan 0.000 0.437 20 S N -1.077 114.529 115.700 -0.156 0.000 2.371 20 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 20 S C 1.845 176.475 174.600 0.049 0.000 1.029 20 S CA 1.284 59.445 58.200 -0.065 0.000 0.978 20 S CB -0.163 63.015 63.200 -0.037 0.000 0.833 20 S HN 0.286 nan 8.310 nan 0.000 0.466 21 V N 1.824 121.765 119.914 0.046 0.000 2.427 21 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 21 V C 2.506 178.690 176.094 0.150 0.000 1.051 21 V CA 1.927 64.276 62.300 0.082 0.000 1.048 21 V CB -1.299 30.557 31.823 0.054 0.000 0.666 21 V HN 0.479 nan 8.190 nan 0.000 0.456 22 T N 0.205 114.864 114.554 0.175 0.000 2.708 22 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 22 T C 1.731 176.695 174.700 0.441 0.000 1.037 22 T CA 1.660 63.933 62.100 0.289 0.000 1.146 22 T CB -0.358 68.659 68.868 0.248 0.000 0.865 22 T HN 0.289 nan 8.240 nan 0.000 0.435 23 F N 1.010 121.009 119.950 0.082 0.000 2.075 23 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 23 F C 2.092 177.975 175.800 0.138 0.000 1.113 23 F CA 0.399 58.441 58.000 0.071 0.000 1.218 23 F CB -1.107 37.906 39.000 0.020 0.000 0.984 23 F HN 0.076 nan 8.300 nan 0.000 0.472 24 L N 0.060 121.459 121.223 0.293 0.000 2.083 24 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 24 L C 2.685 179.657 176.870 0.170 0.000 1.083 24 L CA 2.025 56.979 54.840 0.189 0.000 0.752 24 L CB -1.801 40.336 42.059 0.130 0.000 0.899 24 L HN 0.258 nan 8.230 nan 0.000 0.433 25 S N -1.805 114.007 115.700 0.187 0.000 2.442 25 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 25 S C 1.955 176.597 174.600 0.070 0.000 1.007 25 S CA 0.841 59.105 58.200 0.107 0.000 0.965 25 S CB -0.659 62.595 63.200 0.089 0.000 0.773 25 S HN 0.289 nan 8.310 nan 0.000 0.504 26 F N 1.370 121.339 119.950 0.030 0.000 2.188 26 F HA 0.378 4.905 4.527 -0.000 0.000 0.289 26 F C 2.139 177.941 175.800 0.003 0.000 1.082 26 F CA 0.597 58.597 58.000 -0.000 0.000 1.282 26 F CB -0.292 38.678 39.000 -0.050 0.000 1.060 26 F HN 0.116 nan 8.300 nan 0.000 0.493 27 L N -0.606 120.742 121.223 0.207 0.000 2.109 27 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 27 L C 2.240 179.182 176.870 0.121 0.000 1.086 27 L CA 0.841 55.758 54.840 0.129 0.000 0.760 27 L CB -0.796 41.320 42.059 0.095 0.000 0.910 27 L HN 0.152 nan 8.230 nan 0.000 0.437 28 L N -0.070 121.221 121.223 0.113 0.000 1.976 28 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 28 L C 0.118 177.073 176.870 0.142 0.000 1.071 28 L CA 1.559 56.466 54.840 0.111 0.000 0.746 28 L CB -2.005 40.100 42.059 0.076 0.000 0.890 28 L HN 0.195 nan 8.230 nan 0.000 0.432 29 P HA -0.183 nan 4.420 nan 0.000 0.216 29 P C 1.388 178.805 177.300 0.195 0.000 1.150 29 P CA 1.854 65.020 63.100 0.110 0.000 0.843 29 P CB -0.003 31.711 31.700 0.024 0.000 0.787 30 A N -0.379 122.531 122.820 0.150 0.000 1.897 30 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 30 A C 2.496 180.198 177.584 0.197 0.000 1.181 30 A CA 1.781 53.911 52.037 0.155 0.000 0.620 30 A CB -1.818 17.250 19.000 0.113 0.000 0.821 30 A HN 0.256 nan 8.150 nan 0.000 0.443 31 G N -1.290 107.626 108.800 0.194 0.000 2.446 31 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 31 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 31 G C 1.382 176.460 174.900 0.298 0.000 1.168 31 G CA 1.167 46.389 45.100 0.203 0.000 0.771 31 G HN 0.654 nan 8.290 nan 0.000 0.551 32 W N 0.979 122.373 121.300 0.157 0.000 2.332 32 W HA -0.156 4.504 4.660 -0.000 0.000 0.321 32 W C 2.673 179.397 176.519 0.341 0.000 1.219 32 W CA 2.270 59.754 57.345 0.230 0.000 1.277 32 W CB -0.680 28.832 29.460 0.087 0.000 1.161 32 W HN 0.048 nan 8.180 nan 0.000 0.476 33 V N 1.146 121.301 119.914 0.401 0.000 2.231 33 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 33 V C 2.434 178.651 176.094 0.205 0.000 1.054 33 V CA 2.239 64.694 62.300 0.258 0.000 1.015 33 V CB -1.299 30.685 31.823 0.269 0.000 0.638 33 V HN 0.274 nan 8.190 nan 0.000 0.444 34 L N -1.273 120.060 121.223 0.183 0.000 2.079 34 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 34 L C 2.486 179.402 176.870 0.077 0.000 1.081 34 L CA 2.259 57.174 54.840 0.125 0.000 0.752 34 L CB -0.673 41.453 42.059 0.113 0.000 0.896 34 L HN 0.505 nan 8.230 nan 0.000 0.433 35 Y N 0.089 120.376 120.300 -0.022 0.000 2.333 35 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 35 Y C 2.352 178.038 175.900 -0.358 0.000 1.144 35 Y CA 1.578 59.586 58.100 -0.153 0.000 1.228 35 Y CB -0.142 38.234 38.460 -0.140 0.000 0.985 35 Y HN 0.259 nan 8.280 nan 0.000 0.542 36 H N -0.723 118.107 119.070 -0.401 0.000 2.586 36 H HA 0.092 4.648 4.556 -0.000 0.000 0.273 36 H C 2.145 177.008 175.328 -0.774 0.000 0.997 36 H CA 0.229 55.855 56.048 -0.703 0.000 1.177 36 H CB 0.286 29.462 29.762 -0.976 0.000 1.471 36 H HN 0.370 nan 8.280 nan 0.000 0.538 37 L N 0.904 121.980 121.223 -0.245 0.000 2.064 37 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 37 L C 2.251 179.034 176.870 -0.144 0.000 1.077 37 L CA 1.842 56.652 54.840 -0.050 0.000 0.766 37 L CB -0.244 41.826 42.059 0.017 0.000 0.890 37 L HN 0.280 nan 8.230 nan 0.000 0.435 38 D N -0.314 119.947 120.400 -0.232 0.000 2.144 38 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 38 D C 1.794 177.973 176.300 -0.202 0.000 0.984 38 D CA 1.474 55.361 54.000 -0.188 0.000 0.834 38 D CB -0.019 40.657 40.800 -0.207 0.000 0.955 38 D HN 0.407 nan 8.370 nan 0.000 0.465 39 N N -1.371 117.123 118.700 -0.344 0.000 2.084 39 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 39 N C 1.432 176.842 175.510 -0.167 0.000 1.030 39 N CA 0.896 53.768 53.050 -0.298 0.000 0.849 39 N CB -0.225 38.013 38.487 -0.415 0.000 1.012 39 N HN 0.236 nan 8.380 nan 0.000 0.423 40 Y N 1.473 121.748 120.300 -0.041 0.000 2.145 40 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 40 Y C 1.987 177.873 175.900 -0.023 0.000 1.145 40 Y CA 0.809 58.894 58.100 -0.026 0.000 1.148 40 Y CB -0.465 37.978 38.460 -0.027 0.000 0.981 40 Y HN -0.057 nan 8.280 nan 0.000 0.507 41 K N -0.154 120.309 120.400 0.106 0.000 2.574 41 K HA -0.121 4.199 4.320 -0.000 0.000 0.193 41 K C 1.513 178.122 176.600 0.015 0.000 1.035 41 K CA 0.792 57.107 56.287 0.047 0.000 0.982 41 K CB -0.012 32.498 32.500 0.016 0.000 0.795 41 K HN 0.034 nan 8.250 nan 0.000 0.491 42 K N -0.118 120.284 120.400 0.004 0.000 2.353 42 K HA 0.153 4.473 4.320 -0.000 0.000 0.195 42 K C -0.362 176.245 176.600 0.011 0.000 1.031 42 K CA -0.064 56.218 56.287 -0.009 0.000 1.079 42 K CB 0.758 33.235 32.500 -0.037 0.000 0.857 42 K HN 0.086 nan 8.250 nan 0.000 0.535 43 S N 0.000 115.723 115.700 0.038 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.228 58.200 0.047 0.000 1.107 43 S CB 0.000 63.217 63.200 0.028 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517