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 1c09_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGAGKDQFE DATA SEQUENCE EVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 K N 2.071 122.559 120.400 0.146 0.000 2.218 2 K HA 0.394 4.713 4.320 -0.002 0.000 0.276 2 K C -0.867 175.831 176.600 0.164 0.000 1.022 2 K CA 0.030 56.375 56.287 0.097 0.000 0.946 2 K CB 0.904 33.438 32.500 0.057 0.000 1.000 2 K HN 0.395 nan 8.250 nan 0.000 0.468 3 K N 2.526 122.935 120.400 0.015 0.000 2.154 3 K HA 0.219 4.538 4.320 -0.002 0.000 0.264 3 K C -0.903 175.649 176.600 -0.080 0.000 1.008 3 K CA -0.395 55.925 56.287 0.055 0.000 0.937 3 K CB 0.623 33.102 32.500 -0.035 0.000 1.002 3 K HN 0.392 nan 8.250 nan 0.000 0.469 4 Y N -0.396 119.901 120.300 -0.005 0.000 2.477 4 Y HA 0.244 4.793 4.550 -0.001 0.000 0.347 4 Y C 0.206 176.159 175.900 0.090 0.000 0.981 4 Y CA -0.713 57.343 58.100 -0.075 0.000 1.033 4 Y CB 2.468 40.596 38.460 -0.553 0.000 1.245 4 Y HN 0.462 nan 8.280 nan 0.000 0.455 5 T N 1.833 116.459 114.554 0.121 0.000 2.829 5 T HA 0.290 4.639 4.350 -0.002 0.000 0.280 5 T C -0.883 173.645 174.700 -0.286 0.000 0.999 5 T CA -0.488 61.606 62.100 -0.010 0.000 0.983 5 T CB 0.404 69.231 68.868 -0.068 0.000 0.968 5 T HN 0.858 nan 8.240 nan 0.000 0.446 6 C N 5.576 124.517 119.300 -0.598 0.000 2.624 6 C HA 0.356 4.815 4.460 -0.002 0.000 0.397 6 C C 2.283 177.041 174.990 -0.386 0.000 1.331 6 C CA 0.342 58.762 59.018 -0.997 0.000 1.716 6 C CB -1.178 26.141 27.740 -0.703 0.000 2.452 6 C HN 1.067 nan 8.230 nan 0.000 0.586 7 T N 2.619 117.005 114.554 -0.279 0.000 2.962 7 T HA -0.099 4.250 4.350 -0.002 0.000 0.270 7 T C 1.477 176.122 174.700 -0.091 0.000 1.088 7 T CA 1.503 63.528 62.100 -0.125 0.000 1.127 7 T CB -0.194 68.638 68.868 -0.060 0.000 0.883 7 T HN 0.574 nan 8.240 nan 0.000 0.493 8 V N 1.245 121.096 119.914 -0.104 0.000 2.407 8 V HA -0.035 4.084 4.120 -0.002 0.000 0.245 8 V C 2.884 178.949 176.094 -0.049 0.000 1.041 8 V CA 1.490 63.754 62.300 -0.060 0.000 1.040 8 V CB -0.103 31.691 31.823 -0.048 0.000 0.671 8 V HN 0.938 nan 8.190 nan 0.000 0.455 9 C N -2.001 117.264 119.300 -0.057 0.000 3.757 9 C HA 0.685 5.144 4.460 -0.002 0.000 0.358 9 C C 1.826 176.817 174.990 0.001 0.000 1.484 9 C CA 0.123 59.130 59.018 -0.017 0.000 1.862 9 C CB 0.374 28.117 27.740 0.004 0.000 2.654 9 C HN 0.833 nan 8.230 nan 0.000 0.699 10 G N 0.378 109.163 108.800 -0.024 0.000 2.175 10 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.244 10 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.244 10 G C -0.094 174.826 174.900 0.033 0.000 0.982 10 G CA 0.307 45.399 45.100 -0.013 0.000 0.641 10 G HN 1.154 nan 8.290 nan 0.000 0.527 11 Y N 1.322 121.608 120.300 -0.023 0.000 2.811 11 Y HA 0.410 4.959 4.550 -0.001 0.000 0.334 11 Y C 0.615 176.589 175.900 0.123 0.000 1.247 11 Y CA 0.164 58.306 58.100 0.069 0.000 1.526 11 Y CB 0.244 38.780 38.460 0.128 0.000 1.284 11 Y HN 0.232 nan 8.280 nan 0.000 0.586 12 I N 8.182 128.384 120.570 -0.613 0.000 2.339 12 I HA 0.095 4.264 4.170 -0.002 0.000 0.290 12 I C -1.061 174.675 176.117 -0.634 0.000 0.994 12 I CA -0.844 60.208 61.300 -0.413 0.000 1.191 12 I CB 0.670 38.532 38.000 -0.230 0.000 1.343 12 I HN 0.595 nan 8.210 nan 0.000 0.458 13 Y N 7.514 127.729 120.300 -0.141 0.000 2.436 13 Y HA 0.230 4.778 4.550 -0.002 0.000 0.343 13 Y C 0.019 175.963 175.900 0.073 0.000 1.008 13 Y CA -0.245 57.932 58.100 0.128 0.000 1.241 13 Y CB 0.343 39.066 38.460 0.439 0.000 1.153 13 Y HN 0.508 nan 8.280 nan 0.000 0.521 14 N N 8.629 126.938 118.700 -0.651 0.000 2.469 14 N HA 0.314 5.053 4.740 -0.002 0.000 0.253 14 N C -2.271 172.806 175.510 -0.722 0.000 0.970 14 N CA -2.627 50.133 53.050 -0.484 0.000 0.940 14 N CB 1.830 40.159 38.487 -0.263 0.000 1.128 14 N HN 0.338 nan 8.380 nan 0.000 0.503 15 P HA -0.124 nan 4.420 nan 0.000 0.217 15 P C 0.722 177.950 177.300 -0.119 0.000 1.148 15 P CA 1.136 64.124 63.100 -0.187 0.000 0.828 15 P CB 0.485 32.221 31.700 0.061 0.000 0.783 16 E N -0.516 119.618 120.200 -0.111 0.000 2.150 16 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 16 E C 1.317 177.879 176.600 -0.063 0.000 0.985 16 E CA 1.103 57.465 56.400 -0.064 0.000 0.814 16 E CB -0.661 29.008 29.700 -0.051 0.000 0.752 16 E HN 0.378 nan 8.360 nan 0.000 0.466 17 D N -0.462 119.873 120.400 -0.107 0.000 2.240 17 D HA 0.087 4.726 4.640 -0.002 0.000 0.206 17 D C 1.308 177.593 176.300 -0.025 0.000 0.963 17 D CA 0.994 54.959 54.000 -0.059 0.000 0.863 17 D CB 0.130 40.897 40.800 -0.055 0.000 0.973 17 D HN 0.173 nan 8.370 nan 0.000 0.501 18 G N 1.182 109.933 108.800 -0.083 0.000 2.601 18 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.261 18 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.261 18 G C -0.434 174.613 174.900 0.246 0.000 1.289 18 G CA 0.249 45.411 45.100 0.103 0.000 0.920 18 G HN 0.304 nan 8.290 nan 0.000 0.571 19 D N 0.362 120.940 120.400 0.297 0.000 2.735 19 D HA 0.435 5.074 4.640 -0.002 0.000 0.291 19 D C -0.615 175.813 176.300 0.215 0.000 1.205 19 D CA -0.690 53.513 54.000 0.337 0.000 0.777 19 D CB 0.860 42.003 40.800 0.573 0.000 1.234 19 D HN 0.121 nan 8.370 nan 0.000 0.520 20 P HA -0.103 nan 4.420 nan 0.000 0.218 20 P C 0.722 178.077 177.300 0.091 0.000 1.148 20 P CA 0.816 63.973 63.100 0.095 0.000 0.822 20 P CB 0.527 32.269 31.700 0.071 0.000 0.784 21 D N -0.439 120.022 120.400 0.101 0.000 2.309 21 D HA -0.068 4.571 4.640 -0.002 0.000 0.212 21 D C 0.987 177.338 176.300 0.085 0.000 0.968 21 D CA 0.840 54.888 54.000 0.080 0.000 0.882 21 D CB -0.365 40.479 40.800 0.073 0.000 0.918 21 D HN 0.261 nan 8.370 nan 0.000 0.503 22 N N -0.532 118.245 118.700 0.129 0.000 2.282 22 N HA 0.173 4.912 4.740 -0.002 0.000 0.240 22 N C 0.902 176.503 175.510 0.151 0.000 1.182 22 N CA 0.276 53.413 53.050 0.144 0.000 0.874 22 N CB 1.590 40.197 38.487 0.200 0.000 1.126 22 N HN 0.097 nan 8.380 nan 0.000 0.516 23 G N 0.319 109.178 108.800 0.099 0.000 2.143 23 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.249 23 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.249 23 G C -0.127 174.787 174.900 0.024 0.000 0.981 23 G CA -0.025 45.108 45.100 0.056 0.000 0.665 23 G HN 0.193 nan 8.290 nan 0.000 0.528 24 V N 1.577 121.511 119.914 0.033 0.000 2.294 24 V HA 0.350 4.469 4.120 -0.002 0.000 0.272 24 V C 0.348 176.457 176.094 0.026 0.000 1.027 24 V CA -1.289 60.986 62.300 -0.042 0.000 0.823 24 V CB 0.956 32.672 31.823 -0.178 0.000 1.030 24 V HN 0.334 nan 8.190 nan 0.000 0.457 25 N N 6.083 124.787 118.700 0.006 0.000 2.441 25 N HA 0.209 4.948 4.740 -0.002 0.000 0.251 25 N C -2.546 172.985 175.510 0.034 0.000 1.242 25 N CA -1.322 51.741 53.050 0.021 0.000 0.898 25 N CB 0.185 38.675 38.487 0.005 0.000 1.100 25 N HN 0.330 nan 8.380 nan 0.000 0.443 26 P HA 0.040 nan 4.420 nan 0.000 0.263 26 P C 0.691 178.001 177.300 0.017 0.000 1.175 26 P CA 0.856 63.969 63.100 0.021 0.000 0.761 26 P CB 0.323 32.031 31.700 0.014 0.000 0.794 27 G N 1.363 110.174 108.800 0.017 0.000 2.157 27 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.239 27 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.239 27 G C 0.157 175.078 174.900 0.035 0.000 0.982 27 G CA -0.102 45.010 45.100 0.020 0.000 0.650 27 G HN 0.585 nan 8.290 nan 0.000 0.527 28 T N 1.527 116.116 114.554 0.058 0.000 2.749 28 T HA 0.448 4.797 4.350 -0.002 0.000 0.295 28 T C 0.043 174.798 174.700 0.092 0.000 0.936 28 T CA -0.033 62.087 62.100 0.033 0.000 1.060 28 T CB 1.633 70.485 68.868 -0.027 0.000 0.904 28 T HN 0.289 nan 8.240 nan 0.000 0.500 29 D N 1.245 121.666 120.400 0.036 0.000 2.414 29 D HA 0.035 4.674 4.640 -0.002 0.000 0.242 29 D C 0.747 177.019 176.300 -0.047 0.000 1.129 29 D CA -0.569 53.471 54.000 0.067 0.000 0.885 29 D CB 0.401 41.222 40.800 0.034 0.000 1.198 29 D HN 0.412 nan 8.370 nan 0.000 0.437 30 F N 3.284 123.106 119.950 -0.214 0.000 2.161 30 F HA -0.197 4.330 4.527 -0.001 0.000 0.300 30 F C 2.178 177.661 175.800 -0.527 0.000 1.089 30 F CA 1.939 59.569 58.000 -0.616 0.000 1.282 30 F CB 0.001 38.369 39.000 -1.054 0.000 1.010 30 F HN 0.532 nan 8.300 nan 0.000 0.485 31 K N -0.927 119.327 120.400 -0.244 0.000 2.280 31 K HA -0.156 4.163 4.320 -0.002 0.000 0.202 31 K C 1.035 177.472 176.600 -0.272 0.000 1.047 31 K CA 1.836 57.986 56.287 -0.228 0.000 0.942 31 K CB -0.423 32.038 32.500 -0.067 0.000 0.739 31 K HN 0.204 nan 8.250 nan 0.000 0.457 32 D N 0.879 121.115 120.400 -0.272 0.000 2.350 32 D HA 0.129 4.768 4.640 -0.002 0.000 0.213 32 D C 0.474 176.576 176.300 -0.330 0.000 1.031 32 D CA 0.099 53.956 54.000 -0.238 0.000 0.861 32 D CB 0.130 40.837 40.800 -0.155 0.000 0.926 32 D HN 0.243 nan 8.370 nan 0.000 0.520 33 I N 2.538 122.784 120.570 -0.540 0.000 2.618 33 I HA 0.014 4.183 4.170 -0.002 0.000 0.284 33 I C -1.998 173.852 176.117 -0.446 0.000 1.146 33 I CA -1.521 59.398 61.300 -0.635 0.000 1.425 33 I CB 0.289 37.590 38.000 -1.164 0.000 1.383 33 I HN -0.351 nan 8.210 nan 0.000 0.562 34 P HA -0.073 nan 4.420 nan 0.000 0.261 34 P C -0.210 177.004 177.300 -0.144 0.000 1.173 34 P CA 0.200 63.200 63.100 -0.166 0.000 0.760 34 P CB 0.350 31.994 31.700 -0.094 0.000 0.783 35 D N 1.640 121.968 120.400 -0.119 0.000 2.378 35 D HA -0.098 4.541 4.640 -0.002 0.000 0.227 35 D C 0.893 177.176 176.300 -0.029 0.000 1.012 35 D CA 0.870 54.815 54.000 -0.092 0.000 0.905 35 D CB -0.194 40.559 40.800 -0.078 0.000 0.895 35 D HN 0.498 nan 8.370 nan 0.000 0.532 36 D N -1.410 118.986 120.400 -0.007 0.000 2.369 36 D HA -0.076 4.563 4.640 -0.002 0.000 0.211 36 D C 0.588 176.913 176.300 0.042 0.000 1.077 36 D CA -0.591 53.414 54.000 0.009 0.000 0.842 36 D CB -0.755 40.044 40.800 -0.002 0.000 0.947 36 D HN 0.166 nan 8.370 nan 0.000 0.509 37 W N 2.448 123.654 121.300 -0.155 0.000 2.181 37 W HA 0.349 5.008 4.660 -0.002 0.000 0.335 37 W C -0.177 176.259 176.519 -0.138 0.000 1.310 37 W CA -0.320 56.928 57.345 -0.163 0.000 1.226 37 W CB 0.819 30.129 29.460 -0.249 0.000 1.155 37 W HN -0.105 nan 8.180 nan 0.000 0.565 38 V N 4.328 123.763 119.914 -0.799 0.000 3.001 38 V HA 0.429 4.548 4.120 -0.002 0.000 0.314 38 V C -0.204 175.100 176.094 -1.317 0.000 1.099 38 V CA -1.896 59.953 62.300 -0.753 0.000 0.989 38 V CB 0.581 32.186 31.823 -0.364 0.000 1.040 38 V HN 0.832 nan 8.190 nan 0.000 0.434 39 C N 5.641 124.550 119.300 -0.651 0.000 2.517 39 C HA 0.268 4.727 4.460 -0.002 0.000 0.403 39 C C -0.058 174.621 174.990 -0.519 0.000 1.467 39 C CA -0.001 58.767 59.018 -0.417 0.000 1.542 39 C CB 0.040 27.801 27.740 0.035 0.000 2.482 39 C HN 0.909 nan 8.230 nan 0.000 0.610 40 P HA -0.096 nan 4.420 nan 0.000 0.225 40 P C 1.214 178.347 177.300 -0.279 0.000 1.148 40 P CA 1.524 64.388 63.100 -0.394 0.000 0.779 40 P CB 0.081 31.599 31.700 -0.304 0.000 0.780 41 L N -0.753 120.289 121.223 -0.301 0.000 2.357 41 L HA 0.079 4.418 4.340 -0.002 0.000 0.211 41 L C 2.447 179.262 176.870 -0.092 0.000 1.075 41 L CA 1.125 55.885 54.840 -0.133 0.000 0.830 41 L CB -0.371 41.661 42.059 -0.045 0.000 0.996 41 L HN 0.124 nan 8.230 nan 0.000 0.467 42 C N -3.017 116.223 119.300 -0.101 0.000 3.642 42 C HA 0.599 5.058 4.460 -0.002 0.000 0.305 42 C C 1.585 176.529 174.990 -0.078 0.000 1.492 42 C CA -0.044 58.934 59.018 -0.068 0.000 1.809 42 C CB 0.109 27.823 27.740 -0.043 0.000 2.639 42 C HN 0.650 nan 8.230 nan 0.000 0.672 43 G N 1.405 110.133 108.800 -0.120 0.000 2.179 43 G HA2 0.070 4.029 3.960 -0.002 0.000 0.260 43 G HA3 0.070 4.029 3.960 -0.002 0.000 0.260 43 G C 0.359 175.211 174.900 -0.080 0.000 0.977 43 G CA 0.369 45.396 45.100 -0.121 0.000 0.641 43 G HN 1.709 nan 8.290 nan 0.000 0.533 44 A N 0.415 123.215 122.820 -0.033 0.000 2.498 44 A HA 0.638 4.957 4.320 -0.002 0.000 0.239 44 A C 1.333 178.975 177.584 0.097 0.000 1.068 44 A CA 1.027 53.087 52.037 0.038 0.000 0.766 44 A CB 0.267 19.301 19.000 0.057 0.000 1.003 44 A HN 1.806 nan 8.150 nan 0.000 0.497 45 G N 0.489 109.352 108.800 0.106 0.000 2.667 45 G HA2 0.291 4.250 3.960 -0.002 0.000 0.250 45 G HA3 0.291 4.250 3.960 -0.002 0.000 0.250 45 G C 0.713 175.784 174.900 0.285 0.000 1.212 45 G CA -0.348 44.823 45.100 0.120 0.000 0.874 45 G HN 0.827 nan 8.290 nan 0.000 0.561 46 K N -0.120 120.408 120.400 0.213 0.000 2.152 46 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 46 K C 2.058 178.906 176.600 0.413 0.000 1.048 46 K CA 1.608 58.055 56.287 0.268 0.000 0.933 46 K CB 0.025 32.535 32.500 0.016 0.000 0.721 46 K HN 0.688 nan 8.250 nan 0.000 0.447 47 D N 0.473 121.035 120.400 0.270 0.000 2.351 47 D HA -0.186 4.453 4.640 -0.002 0.000 0.216 47 D C 1.028 177.488 176.300 0.265 0.000 0.968 47 D CA 1.077 55.217 54.000 0.233 0.000 0.899 47 D CB -0.233 40.651 40.800 0.140 0.000 0.907 47 D HN 0.248 nan 8.370 nan 0.000 0.514 48 Q N -0.971 119.031 119.800 0.336 0.000 2.222 48 Q HA 0.175 4.514 4.340 -0.002 0.000 0.206 48 Q C -0.583 175.565 176.000 0.246 0.000 0.877 48 Q CA -0.261 55.686 55.803 0.239 0.000 0.958 48 Q CB 0.221 29.048 28.738 0.148 0.000 1.075 48 Q HN 0.206 nan 8.270 nan 0.000 0.483 49 F N 1.409 121.487 119.950 0.213 0.000 2.440 49 F HA 0.301 4.827 4.527 -0.003 0.000 0.328 49 F C 0.483 176.383 175.800 0.166 0.000 1.070 49 F CA -0.979 57.142 58.000 0.202 0.000 1.011 49 F CB 1.283 40.432 39.000 0.248 0.000 1.226 49 F HN -0.041 nan 8.300 nan 0.000 0.491 50 E N -0.443 119.913 120.200 0.261 0.000 2.413 50 E HA 0.393 4.742 4.350 -0.002 0.000 0.277 50 E C -1.621 174.910 176.600 -0.115 0.000 0.958 50 E CA -1.101 55.379 56.400 0.134 0.000 0.779 50 E CB 1.562 31.290 29.700 0.047 0.000 1.278 50 E HN 0.522 nan 8.360 nan 0.000 0.456 51 E N 0.809 120.784 120.200 -0.374 0.000 2.452 51 E HA -0.015 4.334 4.350 -0.002 0.000 0.261 51 E C 0.576 176.943 176.600 -0.389 0.000 0.987 51 E CA -0.072 55.874 56.400 -0.757 0.000 0.926 51 E CB 1.306 30.695 29.700 -0.519 0.000 0.934 51 E HN 0.358 nan 8.360 nan 0.000 0.452 52 V N 2.978 122.667 119.914 -0.374 0.000 2.239 52 V HA -0.184 3.935 4.120 -0.002 0.000 0.242 52 V C 0.455 176.455 176.094 -0.155 0.000 1.038 52 V CA 1.483 63.663 62.300 -0.200 0.000 1.002 52 V CB -0.762 30.966 31.823 -0.158 0.000 0.641 52 V HN 0.889 nan 8.190 nan 0.000 0.449 53 E N 0.000 120.107 120.200 -0.155 0.000 0.000 53 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 53 E CA 0.000 56.338 56.400 -0.103 0.000 0.000 53 E CB 0.000 29.644 29.700 -0.093 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000