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 3ol0_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHXXXXXXX XXXPVLLKST ETGQYLRINP DGTVDGTRDR SDPHIQFQIS DATA SEQUENCE PEG 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.097 175.328 -0.385 0.000 0.993 -2 H CA 0.000 55.851 56.048 -0.328 0.000 1.023 -2 H CB 0.000 29.664 29.762 -0.164 0.000 1.292 -1 H N 3.475 122.233 119.070 -0.519 0.000 2.488 -1 H HA 0.408 4.865 4.556 -0.166 0.000 0.347 -1 H C -0.003 174.816 175.328 -0.847 0.000 1.174 -1 H CA -0.126 55.667 56.048 -0.425 0.000 1.307 -1 H CB 1.122 30.762 29.762 -0.203 0.000 1.517 -1 H HN 0.680 nan 8.280 nan 0.000 0.554 12 V N -1.446 118.539 119.914 0.118 0.000 3.074 12 V HA 0.806 4.828 4.120 -0.163 0.000 0.314 12 V C -0.643 175.556 176.094 0.174 0.000 1.117 12 V CA -0.974 61.400 62.300 0.123 0.000 1.014 12 V CB 2.080 33.968 31.823 0.107 0.000 1.057 12 V HN 0.494 nan 8.190 nan 0.000 0.438 13 L N 2.158 123.473 121.223 0.152 0.000 2.334 13 L HA 0.636 4.878 4.340 -0.163 0.000 0.273 13 L C -0.865 176.126 176.870 0.202 0.000 1.013 13 L CA -0.663 54.304 54.840 0.212 0.000 0.816 13 L CB 1.877 44.030 42.059 0.158 0.000 1.278 13 L HN 0.504 nan 8.230 nan 0.000 0.431 14 L N 3.260 124.608 121.223 0.210 0.000 2.318 14 L HA 0.483 4.725 4.340 -0.163 0.000 0.277 14 L C -0.347 176.587 176.870 0.105 0.000 1.008 14 L CA -0.308 54.565 54.840 0.055 0.000 0.846 14 L CB 1.431 43.383 42.059 -0.179 0.000 1.220 14 L HN 0.539 nan 8.230 nan 0.000 0.423 15 K N 2.179 122.596 120.400 0.029 0.000 2.274 15 K HA 0.351 4.573 4.320 -0.163 0.000 0.262 15 K C -0.160 176.360 176.600 -0.135 0.000 0.961 15 K CA -0.391 55.803 56.287 -0.154 0.000 0.833 15 K CB 1.923 34.258 32.500 -0.274 0.000 1.102 15 K HN 0.448 nan 8.250 nan 0.000 0.436 16 S N 2.374 117.986 115.700 -0.148 0.000 2.525 16 S HA -0.030 4.342 4.470 -0.163 0.000 0.285 16 S C 1.316 175.854 174.600 -0.104 0.000 1.283 16 S CA 0.117 58.256 58.200 -0.102 0.000 1.072 16 S CB 0.594 63.743 63.200 -0.085 0.000 0.867 16 S HN 0.750 nan 8.310 nan 0.000 0.492 17 T N 2.279 116.791 114.554 -0.071 0.000 2.951 17 T HA 0.032 4.284 4.350 -0.163 0.000 0.268 17 T C 1.320 175.988 174.700 -0.052 0.000 1.073 17 T CA 0.627 62.691 62.100 -0.059 0.000 1.134 17 T CB -0.174 68.670 68.868 -0.041 0.000 0.884 17 T HN 0.631 nan 8.240 nan 0.000 0.479 18 E N 1.464 121.635 120.200 -0.048 0.000 2.112 18 E HA -0.026 4.226 4.350 -0.163 0.000 0.190 18 E C 2.462 179.037 176.600 -0.042 0.000 0.979 18 E CA 1.800 58.177 56.400 -0.038 0.000 0.814 18 E CB -0.180 29.502 29.700 -0.031 0.000 0.762 18 E HN 0.844 nan 8.360 nan 0.000 0.460 19 T N -4.268 110.253 114.554 -0.055 0.000 2.985 19 T HA 0.309 4.561 4.350 -0.163 0.000 0.254 19 T C 1.481 176.136 174.700 -0.076 0.000 1.021 19 T CA 0.843 62.912 62.100 -0.052 0.000 0.957 19 T CB 0.775 69.618 68.868 -0.042 0.000 1.047 19 T HN 0.195 nan 8.240 nan 0.000 0.511 20 G N 1.381 110.111 108.800 -0.118 0.000 2.184 20 G HA2 -0.262 3.600 3.960 -0.163 0.000 0.264 20 G HA3 -0.262 3.600 3.960 -0.163 0.000 0.264 20 G C -0.134 174.595 174.900 -0.285 0.000 0.975 20 G CA 0.288 45.278 45.100 -0.184 0.000 0.642 20 G HN 0.705 nan 8.290 nan 0.000 0.536 21 Q N -0.569 119.111 119.800 -0.201 0.000 2.259 21 Q HA 0.571 4.813 4.340 -0.163 0.000 0.249 21 Q C -0.439 175.435 176.000 -0.210 0.000 0.914 21 Q CA -0.522 55.191 55.803 -0.151 0.000 0.904 21 Q CB 0.745 29.463 28.738 -0.034 0.000 1.213 21 Q HN 0.453 nan 8.270 nan 0.000 0.428 22 Y N 0.961 121.288 120.300 0.046 0.000 2.310 22 Y HA 0.216 4.786 4.550 0.034 0.000 0.326 22 Y C 0.048 176.004 175.900 0.094 0.000 1.151 22 Y CA -0.888 57.253 58.100 0.068 0.000 1.195 22 Y CB 0.600 39.110 38.460 0.085 0.000 1.210 22 Y HN 0.484 nan 8.280 nan 0.000 0.483 23 L N 4.397 125.777 121.223 0.262 0.000 2.453 23 L HA 0.243 4.485 4.340 -0.163 0.000 0.272 23 L C -0.139 176.965 176.870 0.390 0.000 1.182 23 L CA 0.233 55.223 54.840 0.250 0.000 0.858 23 L CB 0.210 42.349 42.059 0.133 0.000 1.120 23 L HN 0.750 nan 8.230 nan 0.000 0.474 24 R N 5.264 125.932 120.500 0.280 0.000 2.574 24 R HA 0.576 4.818 4.340 -0.163 0.000 0.288 24 R C -1.600 174.775 176.300 0.124 0.000 1.004 24 R CA -0.595 55.620 56.100 0.192 0.000 0.895 24 R CB 1.020 31.400 30.300 0.134 0.000 1.191 24 R HN 0.702 nan 8.270 nan 0.000 0.444 25 I N 4.186 124.774 120.570 0.030 0.000 2.321 25 I HA 0.286 4.358 4.170 -0.163 0.000 0.291 25 I C -0.151 175.870 176.117 -0.160 0.000 0.998 25 I CA -1.010 60.272 61.300 -0.029 0.000 1.227 25 I CB 1.521 39.505 38.000 -0.027 0.000 1.368 25 I HN 0.533 nan 8.210 nan 0.000 0.466 26 N N 7.514 126.113 118.700 -0.170 0.000 2.493 26 N HA 0.252 4.894 4.740 -0.163 0.000 0.275 26 N C -1.801 173.560 175.510 -0.247 0.000 1.186 26 N CA -1.452 51.416 53.050 -0.303 0.000 0.978 26 N CB 1.056 39.431 38.487 -0.188 0.000 1.184 26 N HN 0.275 nan 8.380 nan 0.000 0.487 27 P HA -0.139 nan 4.420 nan 0.000 0.218 27 P C 0.491 177.737 177.300 -0.090 0.000 1.146 27 P CA 1.260 64.269 63.100 -0.151 0.000 0.813 27 P CB 0.102 31.734 31.700 -0.113 0.000 0.778 28 D N -1.857 118.492 120.400 -0.085 0.000 2.363 28 D HA 0.059 4.601 4.640 -0.163 0.000 0.226 28 D C 1.434 177.709 176.300 -0.042 0.000 1.020 28 D CA 0.674 54.643 54.000 -0.051 0.000 0.892 28 D CB -0.980 39.795 40.800 -0.042 0.000 0.900 28 D HN 0.239 nan 8.370 nan 0.000 0.531 29 G N 0.016 108.786 108.800 -0.050 0.000 2.199 29 G HA2 -0.283 3.579 3.960 -0.163 0.000 0.254 29 G HA3 -0.283 3.579 3.960 -0.163 0.000 0.254 29 G C 0.531 175.419 174.900 -0.021 0.000 0.982 29 G CA 0.544 45.626 45.100 -0.030 0.000 0.632 29 G HN 0.812 nan 8.290 nan 0.000 0.529 30 T N -1.489 113.048 114.554 -0.029 0.000 2.868 30 T HA 0.639 4.891 4.350 -0.163 0.000 0.292 30 T C -0.013 174.682 174.700 -0.008 0.000 1.028 30 T CA -0.083 62.008 62.100 -0.015 0.000 1.059 30 T CB 2.576 71.434 68.868 -0.016 0.000 0.991 30 T HN 0.896 nan 8.240 nan 0.000 0.531 31 V N 3.578 123.500 119.914 0.013 0.000 2.588 31 V HA 0.609 4.631 4.120 -0.163 0.000 0.304 31 V C -0.656 175.461 176.094 0.038 0.000 1.042 31 V CA -0.696 61.626 62.300 0.038 0.000 0.877 31 V CB 1.552 33.410 31.823 0.057 0.000 0.996 31 V HN 1.227 nan 8.190 nan 0.000 0.425 32 D N 2.980 123.410 120.400 0.051 0.000 2.895 32 D HA 0.652 5.194 4.640 -0.163 0.000 0.320 32 D C -0.214 176.130 176.300 0.073 0.000 1.249 32 D CA -0.390 53.639 54.000 0.049 0.000 0.997 32 D CB 1.783 42.603 40.800 0.034 0.000 1.430 32 D HN 0.697 nan 8.370 nan 0.000 0.558 33 G N -1.759 107.080 108.800 0.065 0.000 2.519 33 G HA2 0.561 4.423 3.960 -0.163 0.000 0.307 33 G HA3 0.561 4.423 3.960 -0.163 0.000 0.307 33 G C -1.262 173.692 174.900 0.090 0.000 1.266 33 G CA -0.514 44.636 45.100 0.083 0.000 0.970 33 G HN 0.563 nan 8.290 nan 0.000 0.481 34 T N -0.833 113.800 114.554 0.132 0.000 2.894 34 T HA 0.422 4.674 4.350 -0.163 0.000 0.309 34 T C 0.381 175.202 174.700 0.201 0.000 1.208 34 T CA -0.668 61.513 62.100 0.135 0.000 1.016 34 T CB 1.589 70.535 68.868 0.130 0.000 1.192 34 T HN 0.401 nan 8.240 nan 0.000 0.491 35 R N 1.123 121.719 120.500 0.160 0.000 2.334 35 R HA 0.156 4.398 4.340 -0.163 0.000 0.216 35 R C -0.291 176.147 176.300 0.230 0.000 0.905 35 R CA -0.238 55.985 56.100 0.206 0.000 1.064 35 R CB 0.175 30.535 30.300 0.100 0.000 1.046 35 R HN 0.465 nan 8.270 nan 0.000 0.508 36 D N 1.562 122.059 120.400 0.160 0.000 2.402 36 D HA 0.002 4.544 4.640 -0.163 0.000 0.235 36 D C 0.917 177.221 176.300 0.005 0.000 1.226 36 D CA 0.044 54.092 54.000 0.079 0.000 0.918 36 D CB 0.505 41.334 40.800 0.048 0.000 1.043 36 D HN -0.059 nan 8.370 nan 0.000 0.506 37 R N 1.897 122.374 120.500 -0.038 0.000 2.237 37 R HA -0.103 4.139 4.340 -0.163 0.000 0.219 37 R C 1.457 177.638 176.300 -0.199 0.000 1.080 37 R CA 1.159 57.098 56.100 -0.267 0.000 0.995 37 R CB 0.176 30.371 30.300 -0.175 0.000 0.875 37 R HN 0.417 nan 8.270 nan 0.000 0.462 38 S N -0.696 114.943 115.700 -0.103 0.000 2.575 38 S HA -0.024 4.348 4.470 -0.163 0.000 0.215 38 S C 0.318 174.861 174.600 -0.095 0.000 0.966 38 S CA -0.399 57.748 58.200 -0.088 0.000 0.911 38 S CB 0.199 63.366 63.200 -0.055 0.000 0.780 38 S HN 0.118 nan 8.310 nan 0.000 0.514 39 D N 3.290 123.637 120.400 -0.089 0.000 2.382 39 D HA 0.207 4.748 4.640 -0.163 0.000 0.259 39 D C -1.747 174.470 176.300 -0.139 0.000 1.224 39 D CA -1.870 52.078 54.000 -0.086 0.000 0.894 39 D CB 1.510 42.302 40.800 -0.014 0.000 1.127 39 D HN 0.075 nan 8.370 nan 0.000 0.487 40 P HA -0.092 nan 4.420 nan 0.000 0.222 40 P C 0.453 177.611 177.300 -0.236 0.000 1.147 40 P CA 1.085 64.037 63.100 -0.247 0.000 0.790 40 P CB 0.080 31.593 31.700 -0.311 0.000 0.780 41 H N -1.079 117.929 119.070 -0.103 0.000 2.559 41 H HA 0.044 4.503 4.556 -0.162 0.000 0.273 41 H C 1.698 176.925 175.328 -0.168 0.000 1.000 41 H CA 0.257 56.225 56.048 -0.133 0.000 1.195 41 H CB -0.515 29.196 29.762 -0.085 0.000 1.368 41 H HN 0.265 nan 8.280 nan 0.000 0.592 42 I N -1.595 118.961 120.570 -0.023 0.000 3.793 42 I HA 0.073 4.145 4.170 -0.163 0.000 0.315 42 I C -0.056 176.060 176.117 -0.001 0.000 1.275 42 I CA 0.036 61.353 61.300 0.029 0.000 1.214 42 I CB 0.146 38.173 38.000 0.044 0.000 1.018 42 I HN 0.029 nan 8.210 nan 0.000 0.439 43 Q N 1.620 121.336 119.800 -0.141 0.000 2.267 43 Q HA 0.463 4.705 4.340 -0.163 0.000 0.255 43 Q C -1.432 174.422 176.000 -0.243 0.000 0.923 43 Q CA -0.187 55.561 55.803 -0.092 0.000 0.925 43 Q CB 1.448 30.127 28.738 -0.099 0.000 1.195 43 Q HN 0.256 nan 8.270 nan 0.000 0.417 44 F N 0.830 120.782 119.950 0.003 0.000 2.546 44 F HA 0.266 4.675 4.527 -0.196 0.000 0.320 44 F C 0.136 175.939 175.800 0.006 0.000 1.076 44 F CA -0.805 57.200 58.000 0.009 0.000 0.928 44 F CB 1.875 40.888 39.000 0.022 0.000 1.189 44 F HN 0.369 nan 8.300 nan 0.000 0.465 45 Q N 3.715 123.627 119.800 0.187 0.000 2.314 45 Q HA 0.559 4.801 4.340 -0.163 0.000 0.259 45 Q C -1.385 174.702 176.000 0.146 0.000 0.951 45 Q CA -0.401 55.479 55.803 0.128 0.000 0.909 45 Q CB 1.129 29.905 28.738 0.063 0.000 1.236 45 Q HN 0.681 nan 8.270 nan 0.000 0.444 46 I N 3.380 124.016 120.570 0.110 0.000 2.354 46 I HA 0.349 4.421 4.170 -0.163 0.000 0.292 46 I C -0.285 175.864 176.117 0.054 0.000 0.989 46 I CA -0.418 60.926 61.300 0.073 0.000 1.188 46 I CB 1.656 39.682 38.000 0.043 0.000 1.342 46 I HN 0.660 nan 8.210 nan 0.000 0.457 47 S N 5.553 121.280 115.700 0.045 0.000 2.579 47 S HA 0.725 5.097 4.470 -0.163 0.000 0.272 47 S C -2.811 171.803 174.600 0.025 0.000 1.141 47 S CA -1.277 56.944 58.200 0.034 0.000 0.843 47 S CB 1.381 64.605 63.200 0.041 0.000 1.122 47 S HN 0.332 nan 8.310 nan 0.000 0.468 48 P HA 0.319 nan 4.420 nan 0.000 0.271 48 P C 0.712 178.021 177.300 0.016 0.000 1.216 48 P CA -0.358 62.751 63.100 0.014 0.000 0.776 48 P CB 0.538 32.244 31.700 0.010 0.000 0.881 49 E N 1.651 121.859 120.200 0.013 0.000 2.153 49 E HA -0.086 4.166 4.350 -0.163 0.000 0.194 49 E C 1.003 177.611 176.600 0.012 0.000 0.988 49 E CA 0.947 57.355 56.400 0.014 0.000 0.811 49 E CB -0.241 29.466 29.700 0.011 0.000 0.746 49 E HN 0.672 nan 8.360 nan 0.000 0.466 50 G N 0.000 108.806 108.800 0.010 0.000 0.000 50 G HA2 0.000 3.862 3.960 -0.163 0.000 0.000 50 G HA3 0.000 3.862 3.960 -0.163 0.000 0.000 50 G CA 0.000 45.105 45.100 0.009 0.000 0.000 50 G HN 0.000 nan 8.290 nan 0.000 0.000