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 2dys_1_L DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 0.000 175.156 175.328 -0.286 0.000 0.993 2 H CA 0.000 55.806 56.048 -0.403 0.000 1.023 2 H CB 0.000 29.608 29.762 -0.256 0.000 1.292 3 Y N 0.382 120.432 120.300 -0.416 0.000 2.458 3 Y HA 0.221 4.771 4.550 0.000 0.000 0.322 3 Y C 0.810 176.635 175.900 -0.125 0.000 1.259 3 Y CA -0.820 57.128 58.100 -0.254 0.000 1.302 3 Y CB 0.335 38.603 38.460 -0.319 0.000 1.314 3 Y HN 0.303 nan 8.280 nan 0.000 0.509 4 E N 1.561 121.819 120.200 0.096 0.000 2.360 4 E HA 0.124 4.474 4.350 0.000 0.000 0.269 4 E C -0.809 175.806 176.600 0.024 0.000 1.022 4 E CA 0.007 56.430 56.400 0.038 0.000 0.887 4 E CB 0.607 30.309 29.700 0.002 0.000 0.990 4 E HN 0.641 nan 8.360 nan 0.000 0.426 5 E N -0.022 120.192 120.200 0.023 0.000 2.336 5 E HA 0.666 5.016 4.350 0.000 0.000 0.267 5 E C -0.173 176.425 176.600 -0.004 0.000 0.906 5 E CA -0.850 55.559 56.400 0.016 0.000 0.781 5 E CB 2.059 31.786 29.700 0.046 0.000 1.261 5 E HN 0.620 nan 8.360 nan 0.000 0.436 6 G N 1.587 110.379 108.800 -0.014 0.000 2.541 6 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 6 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 6 G C -2.888 171.988 174.900 -0.041 0.000 1.286 6 G CA -1.366 43.721 45.100 -0.021 0.000 0.894 6 G HN 0.366 nan 8.290 nan 0.000 0.575 7 P HA 0.332 nan 4.420 nan 0.000 0.261 7 P C 1.140 178.396 177.300 -0.073 0.000 1.173 7 P CA 2.348 65.417 63.100 -0.051 0.000 0.760 7 P CB 0.494 32.172 31.700 -0.037 0.000 0.783 8 G N 2.582 111.318 108.800 -0.106 0.000 2.168 8 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 8 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 8 G C 0.939 175.734 174.900 -0.174 0.000 0.977 8 G CA 0.202 45.211 45.100 -0.151 0.000 0.659 8 G HN 0.523 nan 8.290 nan 0.000 0.533 9 K N -0.035 120.278 120.400 -0.146 0.000 2.450 9 K HA 0.102 4.422 4.320 0.000 0.000 0.206 9 K C 1.327 177.839 176.600 -0.148 0.000 1.148 9 K CA 0.616 56.824 56.287 -0.133 0.000 1.014 9 K CB 0.160 32.613 32.500 -0.077 0.000 0.966 9 K HN 0.566 nan 8.250 nan 0.000 0.566 10 N N 1.916 120.527 118.700 -0.149 0.000 2.346 10 N HA 0.051 4.791 4.740 0.000 0.000 0.225 10 N C 0.340 175.736 175.510 -0.189 0.000 1.144 10 N CA -0.189 52.778 53.050 -0.139 0.000 0.837 10 N CB -0.441 37.993 38.487 -0.088 0.000 1.069 10 N HN 0.251 nan 8.380 nan 0.000 0.487 11 I N -4.394 116.004 120.570 -0.286 0.000 2.934 11 I HA 0.516 4.686 4.170 0.000 0.000 0.306 11 I C -1.934 173.965 176.117 -0.363 0.000 1.110 11 I CA -2.180 58.883 61.300 -0.394 0.000 1.019 11 I CB 2.250 39.772 38.000 -0.797 0.000 1.227 11 I HN -0.352 nan 8.210 nan 0.000 0.434 12 P HA 0.106 nan 4.420 nan 0.000 0.245 12 P C -0.246 177.044 177.300 -0.017 0.000 1.212 12 P CA 0.653 63.696 63.100 -0.096 0.000 0.774 12 P CB -0.163 31.527 31.700 -0.017 0.000 0.999 13 F N -1.622 118.252 119.950 -0.127 0.000 2.579 13 F HA 0.743 5.270 4.527 0.000 0.000 0.324 13 F C 0.098 175.843 175.800 -0.091 0.000 1.058 13 F CA -1.720 56.208 58.000 -0.120 0.000 0.944 13 F CB 0.808 39.709 39.000 -0.164 0.000 1.245 13 F HN -0.350 nan 8.300 nan 0.000 0.477 14 S N 0.409 116.151 115.700 0.071 0.000 2.554 14 S HA 0.523 4.993 4.470 0.000 0.000 0.278 14 S C 0.077 174.713 174.600 0.059 0.000 1.242 14 S CA -0.223 57.968 58.200 -0.015 0.000 1.051 14 S CB 1.266 64.467 63.200 0.003 0.000 0.986 14 S HN 1.190 nan 8.310 nan 0.000 0.502 15 V N 2.379 122.279 119.914 -0.024 0.000 3.070 15 V HA 0.491 4.611 4.120 0.000 0.000 0.345 15 V C 1.151 177.228 176.094 -0.029 0.000 1.403 15 V CA -0.044 62.260 62.300 0.007 0.000 1.155 15 V CB 0.003 31.822 31.823 -0.007 0.000 1.140 15 V HN 0.749 nan 8.190 nan 0.000 0.505 16 E N 1.910 122.096 120.200 -0.024 0.000 2.106 16 E HA -0.050 4.300 4.350 0.000 0.000 0.192 16 E C 1.002 177.588 176.600 -0.024 0.000 0.984 16 E CA 1.062 57.447 56.400 -0.024 0.000 0.806 16 E CB 0.085 29.776 29.700 -0.015 0.000 0.750 16 E HN 0.765 nan 8.360 nan 0.000 0.458 17 N N -0.116 118.574 118.700 -0.016 0.000 2.442 17 N HA 0.028 4.768 4.740 0.000 0.000 0.274 17 N C 0.356 175.809 175.510 -0.095 0.000 1.002 17 N CA -0.119 52.917 53.050 -0.023 0.000 0.910 17 N CB 1.047 39.563 38.487 0.048 0.000 1.244 17 N HN 0.096 nan 8.380 nan 0.000 0.492 18 K N 2.514 122.751 120.400 -0.272 0.000 2.280 18 K HA -0.079 4.241 4.320 0.000 0.000 0.202 18 K C 0.781 177.085 176.600 -0.494 0.000 1.047 18 K CA 0.997 57.008 56.287 -0.461 0.000 0.942 18 K CB -0.006 32.065 32.500 -0.715 0.000 0.739 18 K HN 0.526 nan 8.250 nan 0.000 0.457 19 W N 1.198 122.513 121.300 0.024 0.000 2.494 19 W HA 0.199 4.859 4.660 -0.000 0.000 0.286 19 W C 2.621 179.154 176.519 0.023 0.000 1.218 19 W CA -0.241 57.117 57.345 0.021 0.000 1.313 19 W CB 0.022 29.491 29.460 0.015 0.000 1.105 19 W HN -0.046 nan 8.180 nan 0.000 0.561 20 R N 0.809 121.424 120.500 0.191 0.000 2.075 20 R HA -0.170 4.170 4.340 0.000 0.000 0.232 20 R C 2.144 178.495 176.300 0.085 0.000 1.126 20 R CA 1.454 57.629 56.100 0.123 0.000 0.963 20 R CB -0.704 29.650 30.300 0.089 0.000 0.858 20 R HN 0.200 nan 8.270 nan 0.000 0.435 21 L N 1.263 122.516 121.223 0.051 0.000 2.012 21 L HA -0.182 4.158 4.340 0.000 0.000 0.210 21 L C 2.158 179.046 176.870 0.030 0.000 1.073 21 L CA 1.541 56.401 54.840 0.035 0.000 0.748 21 L CB -0.778 41.289 42.059 0.014 0.000 0.891 21 L HN 0.219 nan 8.230 nan 0.000 0.431 22 L N 0.147 121.397 121.223 0.045 0.000 2.013 22 L HA -0.171 4.169 4.340 0.000 0.000 0.212 22 L C 2.524 179.458 176.870 0.106 0.000 1.073 22 L CA 2.270 57.162 54.840 0.088 0.000 0.753 22 L CB -1.343 40.826 42.059 0.183 0.000 0.890 22 L HN 0.329 nan 8.230 nan 0.000 0.432 23 A N -0.946 121.943 122.820 0.115 0.000 1.902 23 A HA -0.217 4.103 4.320 0.000 0.000 0.217 23 A C 2.223 179.848 177.584 0.068 0.000 1.181 23 A CA 2.119 54.213 52.037 0.094 0.000 0.623 23 A CB -0.514 18.541 19.000 0.092 0.000 0.818 23 A HN 0.498 nan 8.150 nan 0.000 0.443 24 M N -0.881 118.745 119.600 0.043 0.000 2.067 24 M HA -0.137 4.343 4.480 0.000 0.000 0.260 24 M C 2.398 178.699 176.300 0.002 0.000 1.069 24 M CA 1.697 56.997 55.300 0.000 0.000 1.117 24 M CB -1.209 31.360 32.600 -0.051 0.000 1.334 24 M HN 0.461 nan 8.290 nan 0.000 0.407 25 M N -1.032 118.573 119.600 0.009 0.000 2.149 25 M HA -0.186 4.294 4.480 0.000 0.000 0.261 25 M C 2.121 178.601 176.300 0.300 0.000 1.064 25 M CA 1.592 56.973 55.300 0.135 0.000 1.102 25 M CB -0.866 31.834 32.600 0.166 0.000 1.369 25 M HN 0.284 nan 8.290 nan 0.000 0.408 26 T N 1.260 115.928 114.554 0.189 0.000 2.708 26 T HA -0.073 4.277 4.350 0.000 0.000 0.266 26 T C 1.815 176.603 174.700 0.146 0.000 1.037 26 T CA 1.111 63.311 62.100 0.167 0.000 1.146 26 T CB -0.192 68.743 68.868 0.111 0.000 0.865 26 T HN 0.303 nan 8.240 nan 0.000 0.435 27 L N -0.375 120.914 121.223 0.110 0.000 2.056 27 L HA -0.002 4.338 4.340 0.000 0.000 0.207 27 L C 2.233 179.150 176.870 0.078 0.000 1.078 27 L CA 1.231 56.117 54.840 0.077 0.000 0.749 27 L CB -0.580 41.513 42.059 0.056 0.000 0.901 27 L HN 0.224 nan 8.230 nan 0.000 0.433 28 F N 0.895 120.771 119.950 -0.123 0.000 2.010 28 F HA -0.282 4.245 4.527 0.000 0.000 0.296 28 F C 2.225 177.864 175.800 -0.268 0.000 1.146 28 F CA 1.795 59.627 58.000 -0.281 0.000 1.181 28 F CB -0.551 38.136 39.000 -0.522 0.000 0.965 28 F HN -0.145 nan 8.300 nan 0.000 0.480 29 F N 0.202 120.178 119.950 0.043 0.000 2.259 29 F HA 0.040 4.567 4.527 0.000 0.000 0.298 29 F C 2.648 178.445 175.800 -0.006 0.000 1.088 29 F CA 0.963 58.929 58.000 -0.057 0.000 1.358 29 F CB -1.305 37.715 39.000 0.033 0.000 1.040 29 F HN 0.094 nan 8.300 nan 0.000 0.505 30 G N -0.109 108.815 108.800 0.207 0.000 2.418 30 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 30 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 30 G C 1.797 176.779 174.900 0.136 0.000 1.158 30 G CA 1.150 46.351 45.100 0.169 0.000 0.771 30 G HN 0.440 nan 8.290 nan 0.000 0.545 31 S N 0.735 116.456 115.700 0.035 0.000 2.368 31 S HA 0.041 4.511 4.470 0.000 0.000 0.224 31 S C 2.497 177.095 174.600 -0.003 0.000 1.029 31 S CA 1.601 59.791 58.200 -0.016 0.000 0.988 31 S CB -0.929 62.226 63.200 -0.075 0.000 0.838 31 S HN 0.434 nan 8.310 nan 0.000 0.462 32 G N 0.633 109.405 108.800 -0.047 0.000 2.421 32 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 32 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 32 G C 1.238 176.222 174.900 0.140 0.000 1.171 32 G CA 0.841 45.929 45.100 -0.020 0.000 0.775 32 G HN 0.518 nan 8.290 nan 0.000 0.543 33 F N 2.267 122.262 119.950 0.076 0.000 2.186 33 F HA 0.164 4.691 4.527 0.000 0.000 0.299 33 F C 2.724 178.702 175.800 0.297 0.000 1.090 33 F CA 1.172 59.273 58.000 0.168 0.000 1.307 33 F CB -0.082 39.015 39.000 0.161 0.000 1.019 33 F HN 0.217 nan 8.300 nan 0.000 0.489 34 A N 0.162 123.174 122.820 0.320 0.000 1.968 34 A HA 0.077 4.397 4.320 0.000 0.000 0.217 34 A C 2.410 180.216 177.584 0.370 0.000 1.169 34 A CA 1.194 53.446 52.037 0.359 0.000 0.638 34 A CB -1.419 17.741 19.000 0.266 0.000 0.812 34 A HN 0.456 nan 8.150 nan 0.000 0.446 35 A N 0.941 123.862 122.820 0.169 0.000 1.881 35 A HA -0.186 4.134 4.320 0.000 0.000 0.219 35 A C 0.301 177.942 177.584 0.095 0.000 1.215 35 A CA 2.310 54.411 52.037 0.107 0.000 0.648 35 A CB -1.956 17.053 19.000 0.015 0.000 0.832 35 A HN 0.453 nan 8.150 nan 0.000 0.455 36 P HA -0.141 nan 4.420 nan 0.000 0.215 36 P C 1.094 178.257 177.300 -0.228 0.000 1.153 36 P CA 1.232 64.209 63.100 -0.205 0.000 0.853 36 P CB -0.232 31.219 31.700 -0.415 0.000 0.788 37 F N -2.266 117.642 119.950 -0.070 0.000 2.161 37 F HA -0.138 4.389 4.527 0.000 0.000 0.300 37 F C 1.989 177.675 175.800 -0.189 0.000 1.089 37 F CA 1.240 59.157 58.000 -0.138 0.000 1.282 37 F CB -1.190 37.704 39.000 -0.177 0.000 1.010 37 F HN -0.147 nan 8.300 nan 0.000 0.485 38 F N -0.453 119.570 119.950 0.122 0.000 2.456 38 F HA 0.003 4.530 4.527 0.000 0.000 0.298 38 F C 2.172 178.007 175.800 0.058 0.000 1.104 38 F CA 0.590 58.637 58.000 0.079 0.000 1.435 38 F CB -0.610 38.423 39.000 0.054 0.000 1.078 38 F HN -0.093 nan 8.300 nan 0.000 0.546 39 I N -1.233 119.432 120.570 0.157 0.000 2.353 39 I HA -0.197 3.973 4.170 0.000 0.000 0.248 39 I C 2.205 178.380 176.117 0.097 0.000 1.119 39 I CA 0.610 61.976 61.300 0.110 0.000 1.417 39 I CB -0.465 37.558 38.000 0.038 0.000 1.078 39 I HN -0.091 nan 8.210 nan 0.000 0.421 40 V N 1.299 121.217 119.914 0.008 0.000 2.295 40 V HA -0.293 3.827 4.120 0.000 0.000 0.246 40 V C 2.698 178.786 176.094 -0.010 0.000 1.049 40 V CA 2.155 64.436 62.300 -0.031 0.000 1.024 40 V CB -0.755 31.013 31.823 -0.092 0.000 0.648 40 V HN 0.451 nan 8.190 nan 0.000 0.447 41 R N -0.378 120.109 120.500 -0.022 0.000 2.091 41 R HA -0.272 4.068 4.340 0.000 0.000 0.238 41 R C 2.381 178.708 176.300 0.046 0.000 1.136 41 R CA 2.421 58.504 56.100 -0.029 0.000 0.959 41 R CB -0.577 29.652 30.300 -0.119 0.000 0.856 41 R HN 0.727 nan 8.270 nan 0.000 0.437 42 H N 0.323 119.396 119.070 0.005 0.000 2.290 42 H HA -0.108 4.448 4.556 0.000 0.000 0.298 42 H C 1.963 177.292 175.328 0.002 0.000 1.087 42 H CA 2.252 58.312 56.048 0.021 0.000 1.291 42 H CB -0.037 29.748 29.762 0.038 0.000 1.369 42 H HN 0.244 nan 8.280 nan 0.000 0.492 43 Q N 0.098 119.856 119.800 -0.070 0.000 2.170 43 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 43 Q C 2.673 178.601 176.000 -0.120 0.000 0.976 43 Q CA 1.232 56.948 55.803 -0.144 0.000 0.858 43 Q CB -0.133 28.578 28.738 -0.045 0.000 0.907 43 Q HN 0.552 nan 8.270 nan 0.000 0.433 44 L N -0.141 121.037 121.223 -0.075 0.000 2.217 44 L HA -0.072 4.268 4.340 0.000 0.000 0.211 44 L C 1.903 178.734 176.870 -0.064 0.000 1.107 44 L CA 0.509 55.313 54.840 -0.060 0.000 0.783 44 L CB -0.187 41.846 42.059 -0.043 0.000 0.919 44 L HN 0.135 nan 8.230 nan 0.000 0.442 45 L N -0.623 120.555 121.223 -0.074 0.000 2.612 45 L HA -0.007 4.333 4.340 0.000 0.000 0.230 45 L C 1.877 178.693 176.870 -0.089 0.000 1.140 45 L CA 0.295 55.099 54.840 -0.060 0.000 0.896 45 L CB -0.121 41.925 42.059 -0.021 0.000 1.065 45 L HN 0.202 nan 8.230 nan 0.000 0.447 46 K N 0.037 120.355 120.400 -0.137 0.000 2.214 46 K HA 0.133 4.453 4.320 0.000 0.000 0.201 46 K C 0.561 177.112 176.600 -0.082 0.000 1.049 46 K CA 0.428 56.634 56.287 -0.136 0.000 0.978 46 K CB 0.681 33.056 32.500 -0.208 0.000 0.842 46 K HN 0.006 nan 8.250 nan 0.000 0.474 47 K N 0.000 120.355 120.400 -0.075 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 47 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543