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 1t9o_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGGGKDQFE 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 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 K N 1.293 121.786 120.400 0.155 0.000 2.110 2 K HA 0.622 4.941 4.320 -0.002 0.000 0.263 2 K C -0.402 176.285 176.600 0.145 0.000 0.975 2 K CA -0.591 55.747 56.287 0.084 0.000 0.895 2 K CB 1.684 34.197 32.500 0.022 0.000 1.060 2 K HN -0.023 nan 8.250 nan 0.000 0.448 3 K N 1.394 121.798 120.400 0.006 0.000 2.098 3 K HA 0.305 4.624 4.320 -0.002 0.000 0.257 3 K C -0.989 175.557 176.600 -0.091 0.000 0.999 3 K CA -0.440 55.884 56.287 0.061 0.000 0.924 3 K CB 0.567 33.052 32.500 -0.025 0.000 1.028 3 K HN 0.347 nan 8.250 nan 0.000 0.466 4 Y N -0.508 119.793 120.300 0.003 0.000 2.477 4 Y HA 0.277 4.826 4.550 -0.001 0.000 0.347 4 Y C 0.107 176.077 175.900 0.116 0.000 0.981 4 Y CA -0.762 57.299 58.100 -0.066 0.000 1.033 4 Y CB 2.503 40.638 38.460 -0.542 0.000 1.245 4 Y HN 0.471 nan 8.280 nan 0.000 0.455 5 T N 1.585 116.231 114.554 0.152 0.000 2.856 5 T HA 0.310 4.659 4.350 -0.002 0.000 0.283 5 T C -0.855 173.666 174.700 -0.298 0.000 1.008 5 T CA -0.487 61.619 62.100 0.010 0.000 0.997 5 T CB 0.494 69.330 68.868 -0.054 0.000 0.992 5 T HN 0.862 nan 8.240 nan 0.000 0.454 6 C N 5.163 124.083 119.300 -0.633 0.000 2.627 6 C HA 0.362 4.821 4.460 -0.002 0.000 0.404 6 C C 2.278 177.042 174.990 -0.377 0.000 1.340 6 C CA 0.403 58.838 59.018 -0.972 0.000 1.758 6 C CB -0.995 26.346 27.740 -0.665 0.000 2.501 6 C HN 1.060 nan 8.230 nan 0.000 0.588 7 T N 2.605 117.000 114.554 -0.265 0.000 3.035 7 T HA -0.078 4.270 4.350 -0.002 0.000 0.268 7 T C 1.463 176.110 174.700 -0.087 0.000 1.109 7 T CA 1.331 63.359 62.100 -0.120 0.000 1.119 7 T CB -0.171 68.662 68.868 -0.058 0.000 0.900 7 T HN 0.572 nan 8.240 nan 0.000 0.503 8 V N 1.365 121.219 119.914 -0.100 0.000 2.346 8 V HA -0.045 4.074 4.120 -0.002 0.000 0.244 8 V C 2.909 178.973 176.094 -0.050 0.000 1.037 8 V CA 1.542 63.806 62.300 -0.059 0.000 1.029 8 V CB -0.158 31.635 31.823 -0.050 0.000 0.663 8 V HN 0.929 nan 8.190 nan 0.000 0.454 9 C N -1.837 117.429 119.300 -0.057 0.000 3.559 9 C HA 0.689 5.148 4.460 -0.002 0.000 0.314 9 C C 1.809 176.798 174.990 -0.001 0.000 1.419 9 C CA 0.122 59.129 59.018 -0.018 0.000 1.775 9 C CB 0.357 28.098 27.740 0.002 0.000 2.430 9 C HN 0.863 nan 8.230 nan 0.000 0.686 10 G N 0.321 109.106 108.800 -0.026 0.000 2.175 10 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.244 10 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.244 10 G C -0.105 174.813 174.900 0.031 0.000 0.982 10 G CA 0.274 45.365 45.100 -0.015 0.000 0.641 10 G HN 1.122 nan 8.290 nan 0.000 0.527 11 Y N 1.165 121.451 120.300 -0.024 0.000 2.810 11 Y HA 0.406 4.956 4.550 -0.001 0.000 0.332 11 Y C 0.583 176.562 175.900 0.131 0.000 1.243 11 Y CA 0.139 58.282 58.100 0.071 0.000 1.537 11 Y CB 0.228 38.767 38.460 0.132 0.000 1.265 11 Y HN 0.213 nan 8.280 nan 0.000 0.572 12 I N 8.166 128.389 120.570 -0.580 0.000 2.339 12 I HA 0.107 4.276 4.170 -0.002 0.000 0.290 12 I C -1.035 174.732 176.117 -0.585 0.000 0.994 12 I CA -0.684 60.388 61.300 -0.380 0.000 1.191 12 I CB 0.642 38.512 38.000 -0.216 0.000 1.343 12 I HN 0.586 nan 8.210 nan 0.000 0.458 13 Y N 7.501 127.745 120.300 -0.093 0.000 2.436 13 Y HA 0.219 4.768 4.550 -0.002 0.000 0.343 13 Y C 0.122 176.076 175.900 0.090 0.000 1.008 13 Y CA -0.308 57.888 58.100 0.160 0.000 1.241 13 Y CB 0.493 39.239 38.460 0.477 0.000 1.153 13 Y HN 0.587 nan 8.280 nan 0.000 0.521 14 N N 8.744 127.092 118.700 -0.586 0.000 2.457 14 N HA 0.240 4.979 4.740 -0.002 0.000 0.250 14 N C -1.937 173.140 175.510 -0.722 0.000 0.982 14 N CA -2.156 50.620 53.050 -0.457 0.000 0.941 14 N CB 1.386 39.723 38.487 -0.250 0.000 1.120 14 N HN 0.418 nan 8.380 nan 0.000 0.505 15 P HA -0.132 nan 4.420 nan 0.000 0.218 15 P C 0.432 177.659 177.300 -0.122 0.000 1.148 15 P CA 1.235 64.208 63.100 -0.212 0.000 0.822 15 P CB 0.436 32.192 31.700 0.094 0.000 0.784 16 E N -0.143 119.991 120.200 -0.110 0.000 2.204 16 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 16 E C 1.548 178.110 176.600 -0.063 0.000 0.989 16 E CA 1.099 57.462 56.400 -0.062 0.000 0.824 16 E CB -0.544 29.127 29.700 -0.048 0.000 0.756 16 E HN 0.291 nan 8.360 nan 0.000 0.477 17 D N -0.971 119.367 120.400 -0.104 0.000 2.327 17 D HA 0.131 4.770 4.640 -0.002 0.000 0.205 17 D C 1.189 177.472 176.300 -0.029 0.000 0.989 17 D CA 0.928 54.895 54.000 -0.056 0.000 0.873 17 D CB 0.024 40.795 40.800 -0.049 0.000 0.955 17 D HN 0.177 nan 8.370 nan 0.000 0.515 18 G N 1.385 110.131 108.800 -0.089 0.000 2.575 18 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.267 18 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.267 18 G C -0.374 174.656 174.900 0.217 0.000 1.264 18 G CA 0.331 45.480 45.100 0.082 0.000 0.935 18 G HN 0.319 nan 8.290 nan 0.000 0.568 19 D N 0.335 120.895 120.400 0.268 0.000 2.735 19 D HA 0.433 5.072 4.640 -0.002 0.000 0.291 19 D C -0.720 175.697 176.300 0.195 0.000 1.205 19 D CA -0.638 53.547 54.000 0.308 0.000 0.777 19 D CB 0.919 42.035 40.800 0.526 0.000 1.234 19 D HN 0.130 nan 8.370 nan 0.000 0.520 20 P HA -0.072 nan 4.420 nan 0.000 0.220 20 P C 0.666 178.016 177.300 0.083 0.000 1.148 20 P CA 0.701 63.853 63.100 0.086 0.000 0.803 20 P CB 0.561 32.299 31.700 0.064 0.000 0.782 21 D N -0.033 120.424 120.400 0.095 0.000 2.310 21 D HA -0.070 4.569 4.640 -0.002 0.000 0.212 21 D C 0.814 177.164 176.300 0.083 0.000 0.965 21 D CA 0.939 54.986 54.000 0.077 0.000 0.879 21 D CB -0.509 40.333 40.800 0.071 0.000 0.921 21 D HN 0.371 nan 8.370 nan 0.000 0.510 22 N N -1.013 117.763 118.700 0.126 0.000 2.234 22 N HA 0.278 5.017 4.740 -0.002 0.000 0.227 22 N C 0.789 176.387 175.510 0.146 0.000 1.151 22 N CA 0.207 53.343 53.050 0.144 0.000 0.865 22 N CB 1.557 40.172 38.487 0.213 0.000 1.066 22 N HN 0.038 nan 8.380 nan 0.000 0.515 23 G N -0.014 108.843 108.800 0.094 0.000 2.157 23 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.239 23 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.239 23 G C -0.220 174.688 174.900 0.014 0.000 0.982 23 G CA -0.243 44.886 45.100 0.049 0.000 0.650 23 G HN 0.165 nan 8.290 nan 0.000 0.527 24 V N 1.861 121.788 119.914 0.021 0.000 2.318 24 V HA 0.389 4.508 4.120 -0.002 0.000 0.271 24 V C 0.302 176.407 176.094 0.017 0.000 1.030 24 V CA -1.237 61.035 62.300 -0.047 0.000 0.844 24 V CB 1.012 32.736 31.823 -0.164 0.000 1.015 24 V HN 0.329 nan 8.190 nan 0.000 0.460 25 N N 6.079 124.779 118.700 -0.000 0.000 2.453 25 N HA 0.262 5.001 4.740 -0.002 0.000 0.253 25 N C -2.565 172.961 175.510 0.026 0.000 1.252 25 N CA -1.475 51.584 53.050 0.015 0.000 0.917 25 N CB 0.176 38.663 38.487 0.001 0.000 1.117 25 N HN 0.328 nan 8.380 nan 0.000 0.442 26 P HA 0.071 nan 4.420 nan 0.000 0.264 26 P C 0.653 177.961 177.300 0.012 0.000 1.183 26 P CA 0.778 63.887 63.100 0.016 0.000 0.763 26 P CB 0.358 32.064 31.700 0.010 0.000 0.807 27 G N 1.368 110.175 108.800 0.012 0.000 2.157 27 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.239 27 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.239 27 G C 0.149 175.068 174.900 0.032 0.000 0.982 27 G CA -0.123 44.987 45.100 0.017 0.000 0.650 27 G HN 0.578 nan 8.290 nan 0.000 0.527 28 T N 1.770 116.356 114.554 0.053 0.000 2.761 28 T HA 0.397 4.746 4.350 -0.002 0.000 0.296 28 T C 0.108 174.864 174.700 0.093 0.000 0.934 28 T CA -0.177 61.943 62.100 0.033 0.000 1.091 28 T CB 1.611 70.464 68.868 -0.024 0.000 0.896 28 T HN 0.293 nan 8.240 nan 0.000 0.515 29 D N 1.668 122.093 120.400 0.041 0.000 2.414 29 D HA -0.012 4.627 4.640 -0.002 0.000 0.242 29 D C 0.780 177.063 176.300 -0.029 0.000 1.129 29 D CA -0.154 53.889 54.000 0.073 0.000 0.885 29 D CB 0.547 41.370 40.800 0.039 0.000 1.198 29 D HN 0.443 nan 8.370 nan 0.000 0.437 30 F N 3.903 123.739 119.950 -0.192 0.000 2.161 30 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 30 F C 2.333 177.822 175.800 -0.519 0.000 1.089 30 F CA 1.612 59.259 58.000 -0.587 0.000 1.282 30 F CB 0.061 38.473 39.000 -0.980 0.000 1.010 30 F HN 0.486 nan 8.300 nan 0.000 0.485 31 K N -0.939 119.327 120.400 -0.223 0.000 2.362 31 K HA -0.137 4.182 4.320 -0.002 0.000 0.200 31 K C 0.939 177.382 176.600 -0.262 0.000 1.046 31 K CA 1.736 57.893 56.287 -0.216 0.000 0.952 31 K CB -0.395 32.070 32.500 -0.059 0.000 0.753 31 K HN 0.209 nan 8.250 nan 0.000 0.466 32 D N 0.996 121.239 120.400 -0.263 0.000 2.350 32 D HA 0.137 4.776 4.640 -0.002 0.000 0.213 32 D C 0.526 176.631 176.300 -0.325 0.000 1.031 32 D CA 0.079 53.940 54.000 -0.232 0.000 0.861 32 D CB 0.166 40.876 40.800 -0.150 0.000 0.926 32 D HN 0.238 nan 8.370 nan 0.000 0.520 33 I N 2.524 122.775 120.570 -0.532 0.000 2.648 33 I HA 0.013 4.182 4.170 -0.002 0.000 0.284 33 I C -1.999 173.852 176.117 -0.444 0.000 1.153 33 I CA -1.513 59.409 61.300 -0.630 0.000 1.426 33 I CB 0.277 37.581 38.000 -1.159 0.000 1.381 33 I HN -0.351 nan 8.210 nan 0.000 0.571 34 P HA -0.064 nan 4.420 nan 0.000 0.261 34 P C -0.206 177.010 177.300 -0.141 0.000 1.173 34 P CA 0.173 63.174 63.100 -0.165 0.000 0.760 34 P CB 0.367 32.010 31.700 -0.094 0.000 0.783 35 D N 1.577 121.909 120.400 -0.115 0.000 2.378 35 D HA -0.103 4.536 4.640 -0.002 0.000 0.227 35 D C 0.931 177.216 176.300 -0.026 0.000 1.012 35 D CA 0.886 54.833 54.000 -0.089 0.000 0.905 35 D CB -0.188 40.567 40.800 -0.074 0.000 0.895 35 D HN 0.506 nan 8.370 nan 0.000 0.532 36 D N -1.230 119.167 120.400 -0.005 0.000 2.349 36 D HA -0.084 4.555 4.640 -0.002 0.000 0.214 36 D C 0.598 176.924 176.300 0.044 0.000 1.063 36 D CA -0.578 53.428 54.000 0.010 0.000 0.847 36 D CB -0.744 40.056 40.800 -0.001 0.000 0.933 36 D HN 0.173 nan 8.370 nan 0.000 0.513 37 W N 2.431 123.638 121.300 -0.155 0.000 2.181 37 W HA 0.342 5.001 4.660 -0.002 0.000 0.335 37 W C -0.158 176.280 176.519 -0.134 0.000 1.310 37 W CA -0.384 56.864 57.345 -0.162 0.000 1.226 37 W CB 0.818 30.129 29.460 -0.247 0.000 1.155 37 W HN -0.107 nan 8.180 nan 0.000 0.565 38 V N 4.365 123.810 119.914 -0.782 0.000 3.046 38 V HA 0.429 4.548 4.120 -0.002 0.000 0.316 38 V C -0.131 175.213 176.094 -1.250 0.000 1.104 38 V CA -1.883 59.979 62.300 -0.730 0.000 1.006 38 V CB 0.560 32.165 31.823 -0.363 0.000 1.058 38 V HN 0.839 nan 8.190 nan 0.000 0.440 39 C N 4.702 123.623 119.300 -0.632 0.000 2.517 39 C HA 0.253 4.712 4.460 -0.002 0.000 0.403 39 C C -0.389 174.290 174.990 -0.518 0.000 1.467 39 C CA -0.064 58.702 59.018 -0.420 0.000 1.542 39 C CB -0.021 27.707 27.740 -0.021 0.000 2.482 39 C HN 0.916 nan 8.230 nan 0.000 0.610 40 P HA -0.115 nan 4.420 nan 0.000 0.218 40 P C 1.193 178.326 177.300 -0.279 0.000 1.146 40 P CA 1.594 64.450 63.100 -0.405 0.000 0.813 40 P CB 0.066 31.538 31.700 -0.380 0.000 0.778 41 L N -1.434 119.614 121.223 -0.291 0.000 2.262 41 L HA 0.030 4.369 4.340 -0.002 0.000 0.197 41 L C 2.425 179.241 176.870 -0.089 0.000 1.073 41 L CA 1.186 55.953 54.840 -0.122 0.000 0.800 41 L CB -0.775 41.267 42.059 -0.028 0.000 0.987 41 L HN 0.093 nan 8.230 nan 0.000 0.470 42 C N -1.787 117.459 119.300 -0.090 0.000 2.912 42 C HA 0.536 4.995 4.460 -0.002 0.000 0.274 42 C C 1.659 176.602 174.990 -0.078 0.000 1.248 42 C CA -0.071 58.909 59.018 -0.065 0.000 1.694 42 C CB -0.250 27.463 27.740 -0.044 0.000 2.024 42 C HN 0.732 nan 8.230 nan 0.000 0.605 43 G N 0.630 109.357 108.800 -0.121 0.000 2.143 43 G HA2 0.045 4.004 3.960 -0.002 0.000 0.249 43 G HA3 0.045 4.004 3.960 -0.002 0.000 0.249 43 G C 0.448 175.291 174.900 -0.096 0.000 0.981 43 G CA 0.260 45.282 45.100 -0.130 0.000 0.665 43 G HN 1.224 nan 8.290 nan 0.000 0.528 44 G N 0.073 108.838 108.800 -0.057 0.000 2.527 44 G HA2 0.646 4.605 3.960 -0.002 0.000 0.248 44 G HA3 0.646 4.605 3.960 -0.002 0.000 0.248 44 G C 0.898 175.823 174.900 0.043 0.000 1.231 44 G CA 0.451 45.551 45.100 0.000 0.000 0.838 44 G HN 1.222 nan 8.290 nan 0.000 0.570 45 G N -0.453 108.390 108.800 0.071 0.000 2.614 45 G HA2 0.183 4.142 3.960 -0.002 0.000 0.239 45 G HA3 0.183 4.142 3.960 -0.002 0.000 0.239 45 G C 0.991 176.042 174.900 0.252 0.000 1.240 45 G CA -0.333 44.825 45.100 0.096 0.000 0.842 45 G HN 0.678 nan 8.290 nan 0.000 0.584 46 K N -0.016 120.500 120.400 0.194 0.000 2.209 46 K HA -0.135 4.184 4.320 -0.002 0.000 0.204 46 K C 1.967 178.801 176.600 0.390 0.000 1.048 46 K CA 1.679 58.119 56.287 0.256 0.000 0.940 46 K CB -0.011 32.525 32.500 0.060 0.000 0.729 46 K HN 0.711 nan 8.250 nan 0.000 0.451 47 D N 0.090 120.647 120.400 0.261 0.000 2.309 47 D HA -0.200 4.439 4.640 -0.002 0.000 0.212 47 D C 0.975 177.436 176.300 0.268 0.000 0.968 47 D CA 1.029 55.167 54.000 0.230 0.000 0.882 47 D CB -0.197 40.684 40.800 0.136 0.000 0.918 47 D HN 0.365 nan 8.370 nan 0.000 0.503 48 Q N -0.896 119.095 119.800 0.319 0.000 2.365 48 Q HA 0.144 4.483 4.340 -0.002 0.000 0.203 48 Q C -0.398 175.748 176.000 0.244 0.000 0.929 48 Q CA -0.176 55.763 55.803 0.226 0.000 0.948 48 Q CB 0.153 28.972 28.738 0.135 0.000 1.043 48 Q HN 0.191 nan 8.270 nan 0.000 0.505 49 F N 1.482 121.564 119.950 0.221 0.000 2.378 49 F HA 0.248 4.773 4.527 -0.002 0.000 0.325 49 F C 0.563 176.471 175.800 0.179 0.000 1.097 49 F CA -0.880 57.250 58.000 0.217 0.000 1.079 49 F CB 1.054 40.230 39.000 0.294 0.000 1.240 49 F HN -0.041 nan 8.300 nan 0.000 0.519 50 E N -0.395 119.974 120.200 0.281 0.000 2.383 50 E HA 0.388 4.737 4.350 -0.002 0.000 0.275 50 E C -1.682 174.880 176.600 -0.064 0.000 0.918 50 E CA -1.107 55.389 56.400 0.159 0.000 0.764 50 E CB 1.516 31.251 29.700 0.058 0.000 1.252 50 E HN 0.530 nan 8.360 nan 0.000 0.449 51 E N 0.980 120.979 120.200 -0.335 0.000 2.413 51 E HA 0.003 4.352 4.350 -0.002 0.000 0.263 51 E C 1.090 177.458 176.600 -0.387 0.000 1.015 51 E CA 0.321 56.254 56.400 -0.777 0.000 0.916 51 E CB 1.372 30.736 29.700 -0.560 0.000 0.947 51 E HN 0.531 nan 8.360 nan 0.000 0.440 52 V N 0.387 120.083 119.914 -0.362 0.000 2.591 52 V HA -0.107 4.012 4.120 -0.002 0.000 0.249 52 V C 1.164 177.164 176.094 -0.157 0.000 1.053 52 V CA 0.773 62.958 62.300 -0.192 0.000 1.068 52 V CB -0.466 31.272 31.823 -0.142 0.000 0.689 52 V HN 0.766 nan 8.190 nan 0.000 0.462 53 E N 0.000 120.089 120.200 -0.186 0.000 0.000 53 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 53 E CA 0.000 56.323 56.400 -0.128 0.000 0.000 53 E CB 0.000 29.614 29.700 -0.143 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000