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 3mon_1_F DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.975 174.900 0.124 0.000 0.946 1 G CA 0.000 45.156 45.100 0.094 0.000 0.502 2 E N -0.098 120.187 120.200 0.141 0.000 2.398 2 E HA 0.291 4.641 4.350 -0.000 0.000 0.263 2 E C -1.365 175.271 176.600 0.060 0.000 1.046 2 E CA -0.031 56.462 56.400 0.155 0.000 0.908 2 E CB 0.709 30.515 29.700 0.177 0.000 0.963 2 E HN 0.309 nan 8.360 nan 0.000 0.431 3 W N 1.981 123.308 121.300 0.045 0.000 2.839 3 W HA 0.246 4.906 4.660 -0.000 0.000 0.334 3 W C -0.580 175.955 176.519 0.026 0.000 1.064 3 W CA -0.410 56.952 57.345 0.029 0.000 1.236 3 W CB 1.379 30.854 29.460 0.025 0.000 1.405 3 W HN 0.386 nan 8.180 nan 0.000 0.478 4 E N 2.098 122.458 120.200 0.267 0.000 2.372 4 E HA 0.478 4.827 4.350 -0.000 0.000 0.279 4 E C -1.263 175.424 176.600 0.146 0.000 0.946 4 E CA -1.023 55.478 56.400 0.169 0.000 0.769 4 E CB 1.828 31.588 29.700 0.100 0.000 1.230 4 E HN 0.334 nan 8.360 nan 0.000 0.442 5 I N 3.921 124.558 120.570 0.111 0.000 2.494 5 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 5 I C 0.478 176.638 176.117 0.072 0.000 1.106 5 I CA -0.213 61.141 61.300 0.090 0.000 1.369 5 I CB -0.233 37.807 38.000 0.066 0.000 1.410 5 I HN 0.486 nan 8.210 nan 0.000 0.523 6 I N 2.613 123.229 120.570 0.077 0.000 2.924 6 I HA 0.560 4.730 4.170 -0.000 0.000 0.316 6 I C -0.313 175.845 176.117 0.069 0.000 1.014 6 I CA -0.780 60.559 61.300 0.066 0.000 1.106 6 I CB 1.492 39.540 38.000 0.080 0.000 1.311 6 I HN 0.306 nan 8.210 nan 0.000 0.502 7 D N 2.417 122.855 120.400 0.064 0.000 2.225 7 D HA 0.327 4.966 4.640 -0.000 0.000 0.249 7 D C 0.244 176.593 176.300 0.082 0.000 1.052 7 D CA -0.665 53.371 54.000 0.061 0.000 0.909 7 D CB 1.300 42.127 40.800 0.044 0.000 1.186 7 D HN 0.584 nan 8.370 nan 0.000 0.431 8 I N 0.886 121.497 120.570 0.069 0.000 2.426 8 I HA 0.399 4.568 4.170 -0.000 0.000 0.282 8 I C 0.618 176.780 176.117 0.076 0.000 1.064 8 I CA -0.525 60.819 61.300 0.074 0.000 2.047 8 I CB -0.544 37.488 38.000 0.054 0.000 1.497 8 I HN 0.112 nan 8.210 nan 0.000 0.899 9 G N 3.714 112.571 108.800 0.095 0.000 2.613 9 G HA2 0.460 4.420 3.960 -0.000 0.000 0.303 9 G HA3 0.460 4.420 3.960 -0.000 0.000 0.303 9 G C -1.523 173.445 174.900 0.114 0.000 1.312 9 G CA -1.318 43.836 45.100 0.091 0.000 1.036 9 G HN 0.250 nan 8.290 nan 0.000 0.513 10 P HA -0.234 nan 4.420 nan 0.000 0.218 10 P C 1.464 178.840 177.300 0.127 0.000 1.150 10 P CA 1.147 64.308 63.100 0.103 0.000 0.841 10 P CB 0.052 31.803 31.700 0.085 0.000 0.784 11 F N 0.889 120.844 119.950 0.009 0.000 2.259 11 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 11 F C 1.930 177.729 175.800 -0.001 0.000 1.088 11 F CA 1.495 59.491 58.000 -0.007 0.000 1.358 11 F CB -0.690 38.301 39.000 -0.015 0.000 1.040 11 F HN -0.158 nan 8.300 nan 0.000 0.505 12 T N 0.176 114.815 114.554 0.142 0.000 2.985 12 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 12 T C 1.825 176.534 174.700 0.014 0.000 1.076 12 T CA 0.762 62.884 62.100 0.038 0.000 1.135 12 T CB -0.061 68.878 68.868 0.118 0.000 0.890 12 T HN 0.215 nan 8.240 nan 0.000 0.480 13 Q N 1.660 121.499 119.800 0.065 0.000 2.016 13 Q HA -0.030 4.309 4.340 -0.000 0.000 0.200 13 Q C 2.255 178.242 176.000 -0.021 0.000 0.978 13 Q CA 1.143 57.035 55.803 0.148 0.000 0.833 13 Q CB -0.713 28.128 28.738 0.172 0.000 0.895 13 Q HN 0.419 nan 8.270 nan 0.000 0.427 14 N N 0.907 119.531 118.700 -0.127 0.000 2.091 14 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 14 N C 1.976 177.335 175.510 -0.252 0.000 1.021 14 N CA 0.939 53.853 53.050 -0.225 0.000 0.862 14 N CB -0.519 37.822 38.487 -0.244 0.000 1.018 14 N HN 0.188 nan 8.380 nan 0.000 0.429 15 L N 0.143 121.185 121.223 -0.302 0.000 2.042 15 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 15 L C 2.386 179.218 176.870 -0.062 0.000 1.076 15 L CA 1.525 56.208 54.840 -0.262 0.000 0.749 15 L CB -0.792 41.076 42.059 -0.319 0.000 0.893 15 L HN 0.253 nan 8.230 nan 0.000 0.432 16 G N -0.617 108.190 108.800 0.011 0.000 2.418 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 16 G C 1.658 176.553 174.900 -0.008 0.000 1.158 16 G CA 0.525 45.735 45.100 0.182 0.000 0.771 16 G HN 0.260 nan 8.290 nan 0.000 0.545 17 K N -0.502 119.590 120.400 -0.514 0.000 2.020 17 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 17 K C 2.175 178.658 176.600 -0.196 0.000 1.050 17 K CA 1.506 57.388 56.287 -0.674 0.000 0.929 17 K CB -0.394 31.721 32.500 -0.642 0.000 0.714 17 K HN 0.339 nan 8.250 nan 0.000 0.443 18 F N 1.595 121.404 119.950 -0.234 0.000 2.126 18 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 18 F C 2.115 177.859 175.800 -0.093 0.000 1.096 18 F CA 1.405 59.319 58.000 -0.144 0.000 1.255 18 F CB -0.440 38.480 39.000 -0.135 0.000 0.997 18 F HN 0.003 nan 8.300 nan 0.000 0.479 19 A N 0.273 123.222 122.820 0.215 0.000 1.851 19 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 19 A C 2.343 179.923 177.584 -0.007 0.000 1.195 19 A CA 2.400 54.507 52.037 0.115 0.000 0.622 19 A CB -1.479 17.602 19.000 0.136 0.000 0.831 19 A HN 0.291 nan 8.150 nan 0.000 0.444 20 V N 0.848 120.781 119.914 0.032 0.000 2.233 20 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 20 V C 2.268 178.340 176.094 -0.037 0.000 1.050 20 V CA 2.490 64.808 62.300 0.030 0.000 1.010 20 V CB -1.034 30.868 31.823 0.132 0.000 0.637 20 V HN 0.547 nan 8.190 nan 0.000 0.444 21 D N -0.354 119.997 120.400 -0.082 0.000 2.149 21 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 21 D C 2.215 178.417 176.300 -0.165 0.000 0.990 21 D CA 1.179 55.112 54.000 -0.111 0.000 0.839 21 D CB -0.282 40.441 40.800 -0.129 0.000 0.948 21 D HN 0.505 nan 8.370 nan 0.000 0.460 22 E N 0.048 120.080 120.200 -0.280 0.000 2.274 22 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 22 E C 1.766 178.275 176.600 -0.151 0.000 0.996 22 E CA 0.491 56.710 56.400 -0.303 0.000 0.840 22 E CB 0.180 29.557 29.700 -0.539 0.000 0.772 22 E HN 0.199 nan 8.360 nan 0.000 0.491 23 E N 1.412 121.557 120.200 -0.092 0.000 2.072 23 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 23 E C 1.637 178.238 176.600 0.001 0.000 0.982 23 E CA 0.831 57.222 56.400 -0.015 0.000 0.803 23 E CB -0.170 29.540 29.700 0.016 0.000 0.755 23 E HN 0.058 nan 8.360 nan 0.000 0.453 24 N N 0.766 119.457 118.700 -0.015 0.000 2.258 24 N HA -0.154 4.586 4.740 -0.000 0.000 0.187 24 N C 1.276 176.776 175.510 -0.016 0.000 1.012 24 N CA 1.032 54.079 53.050 -0.005 0.000 0.870 24 N CB -0.069 38.410 38.487 -0.014 0.000 0.977 24 N HN 0.283 nan 8.380 nan 0.000 0.434 25 K N -0.064 120.312 120.400 -0.040 0.000 2.217 25 K HA 0.068 4.387 4.320 -0.000 0.000 0.202 25 K C 1.642 178.228 176.600 -0.023 0.000 1.051 25 K CA 0.652 56.915 56.287 -0.040 0.000 0.952 25 K CB 0.235 32.695 32.500 -0.067 0.000 0.736 25 K HN 0.231 nan 8.250 nan 0.000 0.453 26 I N -0.471 120.092 120.570 -0.011 0.000 3.265 26 I HA 0.045 4.215 4.170 -0.000 0.000 0.282 26 I C 1.351 177.472 176.117 0.008 0.000 1.207 26 I CA 0.440 61.741 61.300 0.000 0.000 1.449 26 I CB 0.228 38.235 38.000 0.012 0.000 1.121 26 I HN 0.279 nan 8.210 nan 0.000 0.442 27 G N 1.093 109.907 108.800 0.024 0.000 2.175 27 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.265 27 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.265 27 G C 0.915 175.816 174.900 0.001 0.000 0.979 27 G CA 0.794 45.907 45.100 0.022 0.000 0.663 27 G HN 0.318 nan 8.290 nan 0.000 0.533 28 Q N -1.233 118.560 119.800 -0.013 0.000 2.389 28 Q HA -0.051 4.289 4.340 -0.000 0.000 0.213 28 Q C 1.275 177.038 176.000 -0.394 0.000 0.989 28 Q CA 1.712 57.406 55.803 -0.182 0.000 0.891 28 Q CB -0.229 28.378 28.738 -0.219 0.000 0.923 28 Q HN 0.822 nan 8.270 nan 0.000 0.455 29 Y N -1.983 118.315 120.300 -0.003 0.000 2.706 29 Y HA 0.366 4.916 4.550 -0.000 0.000 0.255 29 Y C 1.232 177.131 175.900 -0.001 0.000 1.163 29 Y CA -0.005 58.095 58.100 -0.000 0.000 1.174 29 Y CB 0.727 39.188 38.460 0.002 0.000 1.200 29 Y HN 0.127 nan 8.280 nan 0.000 0.544 30 G N 1.612 110.444 108.800 0.054 0.000 2.720 30 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.293 30 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.293 30 G C -0.134 174.796 174.900 0.051 0.000 1.256 30 G CA 0.380 45.505 45.100 0.041 0.000 0.974 30 G HN 0.349 nan 8.290 nan 0.000 0.551 31 R N -0.417 120.115 120.500 0.053 0.000 2.548 31 R HA 0.761 5.101 4.340 -0.000 0.000 0.280 31 R C -1.490 174.839 176.300 0.048 0.000 1.061 31 R CA -0.554 55.571 56.100 0.042 0.000 0.915 31 R CB 1.146 31.461 30.300 0.026 0.000 1.210 31 R HN 0.677 nan 8.270 nan 0.000 0.442 32 L N 1.837 123.089 121.223 0.047 0.000 2.381 32 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 32 L C -0.229 176.674 176.870 0.055 0.000 0.997 32 L CA -0.821 54.047 54.840 0.047 0.000 0.818 32 L CB 2.476 44.561 42.059 0.044 0.000 1.310 32 L HN 0.610 nan 8.230 nan 0.000 0.416 33 T N 1.987 116.572 114.554 0.052 0.000 2.767 33 T HA 0.387 4.737 4.350 -0.000 0.000 0.284 33 T C -0.524 174.233 174.700 0.095 0.000 0.973 33 T CA -0.362 61.782 62.100 0.073 0.000 0.996 33 T CB 0.105 69.000 68.868 0.045 0.000 0.927 33 T HN 0.314 nan 8.240 nan 0.000 0.456 34 F N 5.627 125.570 119.950 -0.011 0.000 2.578 34 F HA 0.240 4.767 4.527 -0.000 0.000 0.376 34 F C 0.774 176.569 175.800 -0.009 0.000 1.085 34 F CA 0.500 58.493 58.000 -0.012 0.000 1.260 34 F CB 0.388 39.382 39.000 -0.009 0.000 1.095 34 F HN 0.777 nan 8.300 nan 0.000 0.573 35 N N 2.810 121.124 118.700 -0.644 0.000 2.984 35 N HA 0.236 4.976 4.740 -0.000 0.000 0.235 35 N C -1.227 173.748 175.510 -0.891 0.000 1.025 35 N CA -0.294 52.407 53.050 -0.583 0.000 1.173 35 N CB 0.262 38.574 38.487 -0.290 0.000 1.615 35 N HN 0.585 nan 8.380 nan 0.000 0.560 36 K N -0.281 119.690 120.400 -0.715 0.000 2.568 36 K HA 0.504 4.824 4.320 -0.000 0.000 0.273 36 K C -1.741 174.704 176.600 -0.259 0.000 0.951 36 K CA -0.809 55.179 56.287 -0.498 0.000 0.854 36 K CB 2.008 34.367 32.500 -0.236 0.000 1.424 36 K HN -0.223 nan 8.250 nan 0.000 0.427 37 V N 3.580 123.450 119.914 -0.074 0.000 2.465 37 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 37 V C 0.367 176.457 176.094 -0.006 0.000 1.045 37 V CA -0.540 61.763 62.300 0.006 0.000 0.938 37 V CB 0.652 32.523 31.823 0.080 0.000 0.986 37 V HN 0.737 nan 8.190 nan 0.000 0.467 38 I N 2.774 123.339 120.570 -0.008 0.000 3.076 38 I HA 0.687 4.857 4.170 -0.000 0.000 0.313 38 I C 0.076 176.201 176.117 0.014 0.000 1.053 38 I CA -1.309 59.989 61.300 -0.003 0.000 1.048 38 I CB 1.246 39.237 38.000 -0.015 0.000 1.264 38 I HN 0.394 nan 8.210 nan 0.000 0.498 39 R N 1.698 122.207 120.500 0.014 0.000 2.459 39 R HA 0.475 4.815 4.340 -0.000 0.000 0.281 39 R C -2.226 174.084 176.300 0.016 0.000 1.050 39 R CA -1.350 54.762 56.100 0.021 0.000 1.055 39 R CB 0.026 30.338 30.300 0.019 0.000 1.045 39 R HN 0.568 nan 8.270 nan 0.000 0.495 40 P HA 0.189 nan 4.420 nan 0.000 0.288 40 P C -0.959 176.371 177.300 0.049 0.000 1.267 40 P CA -0.538 62.583 63.100 0.034 0.000 0.815 40 P CB 1.236 32.953 31.700 0.029 0.000 0.989 41 C N 3.830 123.168 119.300 0.063 0.000 2.382 41 C HA 0.773 5.233 4.460 -0.000 0.000 0.327 41 C C -0.324 174.728 174.990 0.104 0.000 1.250 41 C CA -0.370 58.697 59.018 0.081 0.000 1.707 41 C CB -0.006 27.784 27.740 0.082 0.000 2.272 41 C HN 0.764 nan 8.230 nan 0.000 0.506 42 M N 5.488 125.171 119.600 0.137 0.000 2.326 42 M HA 0.477 4.957 4.480 -0.000 0.000 0.292 42 M C -0.938 175.472 176.300 0.183 0.000 1.081 42 M CA -0.211 55.209 55.300 0.201 0.000 0.919 42 M CB 1.406 34.173 32.600 0.278 0.000 1.634 42 M HN 0.751 nan 8.290 nan 0.000 0.451 43 K N 3.378 123.855 120.400 0.129 0.000 2.207 43 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 43 K C -1.513 174.998 176.600 -0.148 0.000 0.941 43 K CA -0.769 55.516 56.287 -0.003 0.000 0.825 43 K CB 1.858 34.360 32.500 0.003 0.000 1.119 43 K HN 0.564 nan 8.250 nan 0.000 0.430 44 K N 2.510 122.671 120.400 -0.398 0.000 2.502 44 K HA 0.267 4.587 4.320 -0.000 0.000 0.254 44 K C -1.309 175.002 176.600 -0.481 0.000 0.947 44 K CA -0.490 55.343 56.287 -0.756 0.000 0.834 44 K CB 1.789 33.408 32.500 -1.469 0.000 1.112 44 K HN 0.772 nan 8.250 nan 0.000 0.427 45 T N 4.961 119.284 114.554 -0.386 0.000 2.845 45 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 45 T C 0.120 174.533 174.700 -0.477 0.000 0.980 45 T CA -0.430 61.425 62.100 -0.408 0.000 1.071 45 T CB 0.483 69.133 68.868 -0.363 0.000 0.941 45 T HN 0.439 nan 8.240 nan 0.000 0.487 46 I N 3.109 123.380 120.570 -0.498 0.000 2.378 46 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 46 I C -0.162 175.668 176.117 -0.477 0.000 0.992 46 I CA -0.673 60.410 61.300 -0.361 0.000 1.154 46 I CB 1.581 39.445 38.000 -0.228 0.000 1.315 46 I HN 0.747 nan 8.210 nan 0.000 0.448 47 Y N 2.846 123.117 120.300 -0.049 0.000 2.524 47 Y HA 0.291 4.841 4.550 -0.000 0.000 0.270 47 Y C 0.803 176.688 175.900 -0.025 0.000 1.094 47 Y CA 0.114 58.194 58.100 -0.034 0.000 1.276 47 Y CB 0.699 39.143 38.460 -0.027 0.000 1.130 47 Y HN 0.451 nan 8.280 nan 0.000 0.536 48 E N 0.908 121.169 120.200 0.103 0.000 2.506 48 E HA 0.076 4.425 4.350 -0.000 0.000 0.308 48 E C -1.833 174.787 176.600 0.033 0.000 0.931 48 E CA -0.336 56.096 56.400 0.054 0.000 0.800 48 E CB 1.383 31.122 29.700 0.065 0.000 1.292 48 E HN 0.189 nan 8.360 nan 0.000 0.401 49 N N 3.703 122.408 118.700 0.008 0.000 2.399 49 N HA 0.160 4.900 4.740 -0.000 0.000 0.295 49 N C -0.323 175.194 175.510 0.012 0.000 1.048 49 N CA -0.163 52.889 53.050 0.004 0.000 0.886 49 N CB 1.819 40.297 38.487 -0.016 0.000 1.185 49 N HN 0.576 nan 8.380 nan 0.000 0.487 50 E N 0.000 120.210 120.200 0.017 0.000 0.000 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 50 E CA 0.000 56.411 56.400 0.018 0.000 0.000 50 E CB 0.000 29.714 29.700 0.023 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000