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 3ir0_1_N DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.001 0.000 1.145 2 V N -0.569 119.490 119.914 0.241 0.000 2.864 2 V HA 0.642 4.762 4.120 0.000 0.000 0.314 2 V C -0.425 175.723 176.094 0.090 0.000 1.073 2 V CA -0.996 61.377 62.300 0.121 0.000 0.956 2 V CB 1.833 33.706 31.823 0.084 0.000 1.023 2 V HN 0.667 nan 8.190 nan 0.000 0.435 3 N N 2.603 121.341 118.700 0.063 0.000 2.492 3 N HA 0.231 4.972 4.740 0.000 0.000 0.260 3 N C -0.538 174.997 175.510 0.042 0.000 1.215 3 N CA -0.012 53.065 53.050 0.046 0.000 0.923 3 N CB 0.822 39.330 38.487 0.035 0.000 1.092 3 N HN 0.716 nan 8.380 nan 0.000 0.448 4 Q N 0.660 120.485 119.800 0.042 0.000 2.351 4 Q HA 0.223 4.563 4.340 0.000 0.000 0.273 4 Q C -0.707 175.359 176.000 0.110 0.000 1.077 4 Q CA -0.465 55.370 55.803 0.054 0.000 0.843 4 Q CB 2.048 30.797 28.738 0.019 0.000 1.367 4 Q HN 0.600 nan 8.270 nan 0.000 0.449 5 H N 1.962 121.024 119.070 -0.014 0.000 2.581 5 H HA 0.494 5.050 4.556 0.000 0.000 0.308 5 H C -1.088 174.235 175.328 -0.009 0.000 1.040 5 H CA -0.394 55.649 56.048 -0.009 0.000 1.231 5 H CB 0.280 30.032 29.762 -0.016 0.000 1.396 5 H HN 0.325 nan 8.280 nan 0.000 0.467 6 L N 6.689 127.926 121.223 0.025 0.000 2.427 6 L HA 0.309 4.649 4.340 0.000 0.000 0.264 6 L C -0.928 175.948 176.870 0.010 0.000 0.989 6 L CA -0.576 54.256 54.840 -0.012 0.000 0.865 6 L CB 1.222 43.302 42.059 0.034 0.000 1.209 6 L HN 0.618 nan 8.230 nan 0.000 0.430 7 C N 2.105 121.392 119.300 -0.021 0.000 2.411 7 C HA 0.916 5.376 4.460 0.000 0.000 0.330 7 C C 1.227 176.269 174.990 0.087 0.000 1.224 7 C CA 0.091 59.130 59.018 0.034 0.000 1.770 7 C CB 0.669 28.394 27.740 -0.024 0.000 2.297 7 C HN 1.095 nan 8.230 nan 0.000 0.507 8 G N 2.959 111.800 108.800 0.069 0.000 2.527 8 G HA2 -0.292 3.669 3.960 0.000 0.000 0.268 8 G HA3 -0.292 3.669 3.960 0.000 0.000 0.268 8 G C 1.182 176.028 174.900 -0.090 0.000 1.175 8 G CA 0.805 45.911 45.100 0.010 0.000 0.962 8 G HN 1.439 nan 8.290 nan 0.000 0.560 9 S N -0.430 115.148 115.700 -0.204 0.000 2.400 9 S HA -0.186 4.284 4.470 0.000 0.000 0.232 9 S C 1.763 176.191 174.600 -0.287 0.000 1.025 9 S CA 2.141 60.172 58.200 -0.281 0.000 0.993 9 S CB -0.657 62.359 63.200 -0.306 0.000 0.808 9 S HN 0.781 nan 8.310 nan 0.000 0.478 10 H N 0.674 119.699 119.070 -0.074 0.000 2.518 10 H HA 0.064 4.620 4.556 -0.000 0.000 0.292 10 H C 2.027 177.313 175.328 -0.071 0.000 1.068 10 H CA 1.297 57.303 56.048 -0.071 0.000 1.275 10 H CB -0.317 29.403 29.762 -0.071 0.000 1.375 10 H HN 0.382 nan 8.280 nan 0.000 0.563 11 L N 0.306 121.545 121.223 0.026 0.000 2.127 11 L HA -0.038 4.302 4.340 0.000 0.000 0.203 11 L C 2.405 179.226 176.870 -0.082 0.000 1.080 11 L CA 0.848 55.695 54.840 0.011 0.000 0.768 11 L CB -0.606 41.514 42.059 0.102 0.000 0.924 11 L HN -0.095 nan 8.230 nan 0.000 0.444 12 V N 0.247 120.063 119.914 -0.163 0.000 2.324 12 V HA -0.285 3.835 4.120 0.000 0.000 0.250 12 V C 2.646 178.664 176.094 -0.126 0.000 1.060 12 V CA 1.990 64.173 62.300 -0.194 0.000 1.042 12 V CB -0.598 31.071 31.823 -0.257 0.000 0.650 12 V HN 0.494 nan 8.190 nan 0.000 0.450 13 E N 0.012 120.160 120.200 -0.086 0.000 2.110 13 E HA -0.205 4.145 4.350 0.000 0.000 0.193 13 E C 2.344 178.922 176.600 -0.038 0.000 0.988 13 E CA 1.453 57.834 56.400 -0.033 0.000 0.804 13 E CB -0.364 29.325 29.700 -0.019 0.000 0.745 13 E HN 0.609 nan 8.360 nan 0.000 0.458 14 A N 1.118 123.890 122.820 -0.080 0.000 1.933 14 A HA -0.132 4.188 4.320 0.000 0.000 0.218 14 A C 2.319 179.776 177.584 -0.212 0.000 1.175 14 A CA 1.022 52.992 52.037 -0.112 0.000 0.628 14 A CB -0.578 18.369 19.000 -0.088 0.000 0.814 14 A HN 0.143 nan 8.150 nan 0.000 0.444 15 L N -2.514 118.484 121.223 -0.376 0.000 2.109 15 L HA -0.115 4.225 4.340 0.000 0.000 0.207 15 L C 2.506 178.942 176.870 -0.722 0.000 1.086 15 L CA 1.378 55.802 54.840 -0.693 0.000 0.760 15 L CB -0.612 40.672 42.059 -1.292 0.000 0.910 15 L HN 0.546 nan 8.230 nan 0.000 0.437 16 Y N 0.322 120.269 120.300 -0.588 0.000 2.145 16 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 16 Y C 2.430 178.273 175.900 -0.094 0.000 1.145 16 Y CA 1.471 59.490 58.100 -0.135 0.000 1.148 16 Y CB -0.013 38.472 38.460 0.041 0.000 0.981 16 Y HN -0.036 nan 8.280 nan 0.000 0.507 17 L N -0.802 120.415 121.223 -0.010 0.000 2.042 17 L HA -0.248 4.092 4.340 0.000 0.000 0.210 17 L C 2.248 179.019 176.870 -0.164 0.000 1.076 17 L CA 1.807 56.610 54.840 -0.062 0.000 0.749 17 L CB -0.845 41.190 42.059 -0.039 0.000 0.893 17 L HN 0.243 nan 8.230 nan 0.000 0.432 18 V N -1.442 118.356 119.914 -0.193 0.000 2.488 18 V HA -0.233 3.887 4.120 0.000 0.000 0.246 18 V C 2.299 178.303 176.094 -0.151 0.000 1.046 18 V CA 1.480 63.673 62.300 -0.178 0.000 1.053 18 V CB 0.041 31.755 31.823 -0.182 0.000 0.679 18 V HN 0.530 nan 8.190 nan 0.000 0.458 19 C N -1.196 117.998 119.300 -0.177 0.000 2.535 19 C HA 0.588 5.048 4.460 0.000 0.000 0.310 19 C C 1.887 176.774 174.990 -0.172 0.000 1.344 19 C CA -0.116 58.842 59.018 -0.101 0.000 1.831 19 C CB -0.549 27.209 27.740 0.031 0.000 2.284 19 C HN 0.731 nan 8.230 nan 0.000 0.523 20 G N 2.442 110.999 108.800 -0.406 0.000 2.596 20 G HA2 -0.368 3.592 3.960 0.000 0.000 0.295 20 G HA3 -0.368 3.592 3.960 0.000 0.000 0.295 20 G C 0.531 175.240 174.900 -0.317 0.000 1.240 20 G CA 1.081 45.787 45.100 -0.657 0.000 0.985 20 G HN 0.618 nan 8.290 nan 0.000 0.555 21 E N 0.554 120.648 120.200 -0.176 0.000 2.478 21 E HA 0.103 4.453 4.350 0.000 0.000 0.198 21 E C 2.167 178.738 176.600 -0.048 0.000 1.046 21 E CA 1.138 57.502 56.400 -0.060 0.000 0.870 21 E CB -0.114 29.575 29.700 -0.018 0.000 0.818 21 E HN 0.592 nan 8.360 nan 0.000 0.527 22 R N 0.954 121.423 120.500 -0.053 0.000 2.096 22 R HA -0.006 4.334 4.340 0.000 0.000 0.235 22 R C 0.566 176.847 176.300 -0.032 0.000 1.127 22 R CA 1.253 57.337 56.100 -0.027 0.000 0.968 22 R CB -0.377 29.915 30.300 -0.013 0.000 0.861 22 R HN 0.334 nan 8.270 nan 0.000 0.440 23 G N -0.966 107.819 108.800 -0.026 0.000 2.663 23 G HA2 -0.125 3.836 3.960 0.000 0.000 0.686 23 G HA3 -0.125 3.836 3.960 0.000 0.000 0.686 23 G C -0.659 174.240 174.900 -0.001 0.000 1.288 23 G CA -0.276 44.771 45.100 -0.088 0.000 0.836 23 G HN 0.375 nan 8.290 nan 0.000 0.584 24 F N -2.249 117.547 119.950 -0.257 0.000 2.713 24 F HA 0.844 5.371 4.527 -0.000 0.000 0.311 24 F C -1.129 174.412 175.800 -0.433 0.000 1.141 24 F CA -2.281 55.584 58.000 -0.224 0.000 0.939 24 F CB 0.864 39.843 39.000 -0.036 0.000 1.325 24 F HN 0.526 nan 8.300 nan 0.000 0.453 25 F N 1.622 121.741 119.950 0.282 0.000 2.421 25 F HA 0.475 5.002 4.527 0.000 0.000 0.337 25 F C -0.889 175.161 175.800 0.417 0.000 1.105 25 F CA -0.912 57.216 58.000 0.214 0.000 1.049 25 F CB 1.464 40.534 39.000 0.118 0.000 1.139 25 F HN 0.564 nan 8.300 nan 0.000 0.479 26 Y N 1.856 122.365 120.300 0.349 0.000 2.388 26 Y HA 0.453 5.003 4.550 0.000 0.000 0.328 26 Y C -0.579 175.436 175.900 0.192 0.000 0.963 26 Y CA -0.902 57.369 58.100 0.285 0.000 1.240 26 Y CB 1.138 39.762 38.460 0.273 0.000 1.118 26 Y HN 0.564 nan 8.280 nan 0.000 0.484 27 T N 8.002 122.428 114.554 -0.214 0.000 3.331 27 T HA 0.323 4.673 4.350 0.000 0.000 0.381 27 T C -2.383 172.134 174.700 -0.306 0.000 1.656 27 T CA -1.029 60.959 62.100 -0.186 0.000 1.453 27 T CB 0.073 68.921 68.868 -0.033 0.000 1.066 27 T HN 0.459 nan 8.240 nan 0.000 0.655 28 P HA 0.261 nan 4.420 nan 0.000 0.269 28 P C 0.300 177.520 177.300 -0.133 0.000 1.215 28 P CA -0.571 62.358 63.100 -0.285 0.000 0.780 28 P CB 0.768 32.320 31.700 -0.246 0.000 0.898 29 K N 0.390 120.739 120.400 -0.084 0.000 2.276 29 K HA 0.291 4.611 4.320 0.000 0.000 0.259 29 K C 0.538 177.117 176.600 -0.036 0.000 1.001 29 K CA 0.089 56.347 56.287 -0.048 0.000 0.927 29 K CB 0.250 32.733 32.500 -0.029 0.000 0.969 29 K HN 0.649 nan 8.250 nan 0.000 0.490 30 T N 0.000 114.539 114.554 -0.025 0.000 3.816 30 T HA 0.000 4.350 4.350 0.000 0.000 0.228 30 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 30 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658