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 2yto_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCSDCGK AFTRKSGLHI HQQSHTGERH SGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.115 115.584 115.700 -0.002 0.000 2.718 2 S HA 0.410 4.878 4.470 -0.003 0.000 0.294 2 S C 0.040 174.639 174.600 -0.003 0.000 1.157 2 S CA 0.182 58.381 58.200 -0.002 0.000 1.121 2 S CB 0.053 63.253 63.200 -0.001 0.000 1.015 2 S HN 0.106 8.415 8.310 -0.001 0.000 0.479 3 S N 4.962 120.659 115.700 -0.005 0.000 2.589 3 S HA 0.135 4.601 4.470 -0.005 0.000 0.235 3 S C 0.700 175.294 174.600 -0.010 0.000 1.051 3 S CA -0.547 57.649 58.200 -0.006 0.000 0.978 3 S CB 1.164 64.360 63.200 -0.006 0.000 0.929 3 S HN 0.470 8.776 8.310 -0.005 0.000 0.523 4 G N 2.678 111.472 108.800 -0.010 0.000 2.952 4 G HA2 -0.216 3.737 3.960 -0.013 0.000 0.226 4 G HA3 -0.216 3.734 3.960 -0.017 0.000 0.226 4 G C -0.052 174.841 174.900 -0.013 0.000 1.462 4 G CA -0.565 44.527 45.100 -0.013 0.000 1.157 4 G HN -0.056 8.229 8.290 -0.008 0.000 0.544 5 S N -0.179 115.512 115.700 -0.015 0.000 3.581 5 S HA -0.255 4.207 4.470 -0.015 0.000 0.354 5 S C 0.282 174.874 174.600 -0.012 0.000 1.059 5 S CA 0.024 58.216 58.200 -0.013 0.000 1.060 5 S CB 0.090 63.284 63.200 -0.010 0.000 0.908 5 S HN 0.158 8.457 8.310 -0.018 0.000 0.475 6 S N -0.478 115.214 115.700 -0.014 0.000 3.313 6 S HA 0.034 4.498 4.470 -0.011 0.000 0.247 6 S C 0.327 174.918 174.600 -0.014 0.000 1.058 6 S CA 0.575 58.768 58.200 -0.012 0.000 0.794 6 S CB 0.830 64.023 63.200 -0.011 0.000 0.842 6 S HN -0.175 8.107 8.310 -0.016 0.019 0.526 7 G N 2.444 111.234 108.800 -0.017 0.000 2.192 7 G HA2 -0.059 3.891 3.960 -0.017 0.000 0.258 7 G HA3 -0.059 3.888 3.960 -0.022 0.000 0.258 7 G C 0.238 175.127 174.900 -0.019 0.000 1.185 7 G CA 0.622 45.711 45.100 -0.019 0.000 0.976 7 G HN -0.283 7.996 8.290 -0.017 0.000 0.446 8 T N 4.276 118.820 114.554 -0.017 0.000 2.812 8 T HA -0.134 4.207 4.350 -0.015 0.000 0.264 8 T C 1.459 176.149 174.700 -0.018 0.000 1.042 8 T CA 0.814 62.905 62.100 -0.016 0.000 1.140 8 T CB 0.559 69.419 68.868 -0.014 0.000 0.870 8 T HN -0.006 8.225 8.240 -0.016 0.000 0.445 9 G N 0.851 109.639 108.800 -0.020 0.000 2.825 9 G HA2 -0.112 3.837 3.960 -0.019 0.000 0.241 9 G HA3 -0.112 3.833 3.960 -0.025 0.000 0.241 9 G C -1.003 173.883 174.900 -0.023 0.000 1.239 9 G CA -0.224 44.863 45.100 -0.022 0.000 0.859 9 G HN -0.379 7.899 8.290 -0.020 0.000 0.598 10 E N -3.221 116.968 120.200 -0.019 0.000 3.659 10 E HA 0.049 4.383 4.350 -0.028 0.000 0.217 10 E C -1.544 175.049 176.600 -0.011 0.000 1.141 10 E CA -1.053 55.336 56.400 -0.017 0.000 1.340 10 E CB 0.239 29.936 29.700 -0.005 0.000 1.295 10 E HN 0.205 8.556 8.360 -0.016 0.000 0.434 11 K N 1.307 121.692 120.400 -0.024 0.000 2.624 11 K HA 0.417 4.900 4.320 0.041 -0.139 0.200 11 K C -1.732 174.827 176.600 -0.067 0.000 1.036 11 K CA -2.849 53.437 56.287 -0.003 0.000 1.029 11 K CB 0.007 32.511 32.500 0.007 0.000 1.317 11 K HN -0.046 8.183 8.250 -0.034 0.000 0.555 12 P HA -0.101 4.155 4.420 -0.273 0.000 0.239 12 P C -0.865 176.082 177.300 -0.589 0.000 1.184 12 P CA 0.721 63.547 63.100 -0.456 0.000 0.760 12 P CB 0.351 31.639 31.700 -0.687 0.000 0.884 13 Y N -0.923 119.446 120.300 0.115 0.000 2.442 13 Y HA 0.137 4.760 4.550 0.121 0.000 0.344 13 Y C -1.938 174.093 175.900 0.217 0.000 0.976 13 Y CA -1.274 56.920 58.100 0.156 0.000 1.040 13 Y CB 2.670 41.236 38.460 0.176 0.000 1.228 13 Y HN -0.686 7.498 8.280 0.004 0.099 0.451 14 K N 3.338 123.942 120.400 0.342 0.000 2.507 14 K HA 0.432 5.138 4.320 0.352 -0.174 0.251 14 K C -1.325 175.445 176.600 0.283 0.000 0.943 14 K CA -1.317 55.141 56.287 0.286 0.000 0.794 14 K CB 2.357 34.944 32.500 0.145 0.000 1.188 14 K HN 0.071 8.509 8.250 0.313 0.000 0.428 15 C N 8.045 127.573 119.300 0.380 0.000 2.662 15 C HA -0.062 4.546 4.460 0.247 0.000 0.402 15 C C -0.296 174.790 174.990 0.161 0.000 1.397 15 C CA 1.311 60.519 59.018 0.316 0.000 1.575 15 C CB -0.664 27.405 27.740 0.550 0.000 2.406 15 C HN 0.416 8.948 8.230 0.503 0.000 0.609 16 S N 6.491 122.239 115.700 0.080 0.000 2.871 16 S HA 0.035 4.531 4.470 0.043 0.000 0.254 16 S C -0.974 173.607 174.600 -0.033 0.000 1.088 16 S CA 0.095 58.312 58.200 0.028 0.000 1.166 16 S CB -0.862 62.349 63.200 0.019 0.000 0.826 16 S HN 0.585 8.939 8.310 0.075 0.000 0.471 17 D N -0.359 120.003 120.400 -0.064 0.000 2.680 17 D HA 0.137 4.685 4.640 -0.153 0.000 0.295 17 D C -0.086 176.154 176.300 -0.100 0.000 1.097 17 D CA 1.053 54.934 54.000 -0.199 0.000 0.952 17 D CB 1.607 42.050 40.800 -0.595 0.000 1.491 17 D HN 0.086 8.335 8.370 0.010 0.127 0.486 18 C N -2.900 116.423 119.300 0.038 0.000 2.426 18 C HA 0.592 5.113 4.460 0.102 0.000 0.436 18 C C 0.539 175.596 174.990 0.112 0.000 1.380 18 C CA -0.492 58.613 59.018 0.145 0.000 2.446 18 C CB 2.726 30.671 27.740 0.342 0.000 2.794 18 C HN 0.153 8.438 8.230 0.091 0.000 0.559 19 G N 2.489 111.367 108.800 0.131 0.000 2.678 19 G HA2 -0.226 3.777 3.960 0.072 0.000 0.175 19 G HA3 -0.226 3.762 3.960 0.047 0.000 0.175 19 G C -1.810 173.106 174.900 0.026 0.000 1.078 19 G CA -0.270 44.873 45.100 0.072 0.000 0.864 19 G HN -0.141 8.270 8.290 0.201 0.000 0.521 20 K N 0.941 121.364 120.400 0.037 0.000 2.502 20 K HA 0.245 4.418 4.320 -0.244 0.000 0.254 20 K C -1.691 174.706 176.600 -0.340 0.000 0.947 20 K CA -1.334 54.821 56.287 -0.220 0.000 0.834 20 K CB 2.766 35.055 32.500 -0.351 0.000 1.112 20 K HN -0.532 7.817 8.250 0.165 0.000 0.427 21 A N 5.467 128.058 122.820 -0.382 0.000 2.328 21 A HA 0.406 4.869 4.320 -0.001 -0.144 0.284 21 A C -1.250 176.062 177.584 -0.454 0.000 1.160 21 A CA -0.732 51.167 52.037 -0.230 0.000 0.818 21 A CB 0.980 19.912 19.000 -0.113 0.000 1.087 21 A HN 0.496 8.446 8.150 -0.333 0.000 0.504 22 F N 2.585 122.588 119.950 0.089 0.000 2.546 22 F HA 0.295 4.858 4.527 0.060 0.000 0.320 22 F C 0.471 176.356 175.800 0.141 0.000 1.076 22 F CA -0.909 57.154 58.000 0.105 0.000 0.928 22 F CB 2.970 42.049 39.000 0.132 0.000 1.189 22 F HN 0.760 9.177 8.300 0.374 0.108 0.465 23 T N 2.196 116.914 114.554 0.273 0.000 3.009 23 T HA -0.088 4.523 4.350 0.141 -0.176 0.258 23 T C -0.181 174.676 174.700 0.261 0.000 1.063 23 T CA 2.435 64.649 62.100 0.191 0.000 1.139 23 T CB 0.795 69.728 68.868 0.108 0.000 0.890 23 T HN 0.329 8.721 8.240 0.253 0.000 0.471 24 R N 0.857 121.524 120.500 0.278 0.000 2.338 24 R HA 0.354 4.836 4.340 0.236 0.000 0.317 24 R C 0.221 176.608 176.300 0.145 0.000 0.968 24 R CA -1.367 54.861 56.100 0.212 0.000 0.849 24 R CB 0.870 31.235 30.300 0.109 0.000 1.128 24 R HN -0.515 7.928 8.270 0.288 0.000 0.448 25 K N 6.024 126.420 120.400 -0.008 0.000 2.189 25 K HA -0.478 3.023 4.320 -1.364 0.000 0.207 25 K C 1.046 177.394 176.600 -0.420 0.000 1.046 25 K CA 3.002 58.868 56.287 -0.700 0.000 0.928 25 K CB -1.075 30.934 32.500 -0.818 0.000 0.720 25 K HN 0.756 9.127 8.250 0.202 0.000 0.458 26 S N -1.001 114.549 115.700 -0.251 0.000 2.345 26 S HA -0.093 4.214 4.470 -0.272 0.000 0.219 26 S C 2.159 176.680 174.600 -0.131 0.000 1.031 26 S CA 2.307 60.391 58.200 -0.194 0.000 0.984 26 S CB -0.695 62.430 63.200 -0.126 0.000 0.874 26 S HN 0.024 8.205 8.310 -0.165 0.029 0.451 27 G N 1.619 110.376 108.800 -0.071 0.000 2.606 27 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.223 27 G HA3 -0.226 3.813 3.960 0.133 0.000 0.223 27 G C 1.179 175.763 174.900 -0.528 0.000 1.106 27 G CA 2.187 47.254 45.100 -0.055 0.000 0.745 27 G HN 0.308 8.524 8.290 -0.019 0.062 0.597 28 L N 0.398 121.194 121.223 -0.711 0.000 2.130 28 L HA -0.080 2.856 4.340 -2.339 0.000 0.200 28 L C 0.800 177.449 176.870 -0.369 0.000 1.075 28 L CA 1.718 55.897 54.840 -1.103 0.000 0.768 28 L CB -0.036 41.672 42.059 -0.586 0.000 0.933 28 L HN -0.830 7.147 8.230 -0.354 0.041 0.451 29 H N 0.284 119.160 119.070 -0.323 0.000 2.289 29 H HA -0.412 4.037 4.556 -0.178 0.000 0.294 29 H C 2.387 177.619 175.328 -0.160 0.000 1.095 29 H CA 4.346 60.272 56.048 -0.204 0.000 1.256 29 H CB 0.424 30.079 29.762 -0.178 0.000 1.359 29 H HN -0.683 7.601 8.280 0.006 0.000 0.487 30 I N -3.354 117.208 120.570 -0.013 0.000 2.264 30 I HA -0.446 3.713 4.170 -0.018 0.000 0.248 30 I C 1.540 177.638 176.117 -0.032 0.000 1.111 30 I CA 3.720 65.005 61.300 -0.024 0.000 1.382 30 I CB -0.431 37.561 38.000 -0.013 0.000 1.060 30 I HN -0.026 8.174 8.210 -0.016 0.000 0.418 31 H N -0.564 118.411 119.070 -0.158 0.000 2.389 31 H HA -0.279 4.241 4.556 -0.059 0.000 0.299 31 H C 2.402 177.698 175.328 -0.053 0.000 1.081 31 H CA 2.980 58.962 56.048 -0.109 0.000 1.345 31 H CB -0.156 29.510 29.762 -0.160 0.000 1.393 31 H HN -0.882 7.230 8.280 -0.084 0.118 0.520 32 Q N -0.265 119.347 119.800 -0.312 0.000 2.084 32 Q HA -0.336 3.868 4.340 -0.226 0.000 0.202 32 Q C 2.242 178.140 176.000 -0.170 0.000 0.978 32 Q CA 3.371 59.028 55.803 -0.243 0.000 0.844 32 Q CB -0.389 28.240 28.738 -0.183 0.000 0.898 32 Q HN 0.269 8.341 8.270 -0.185 0.087 0.426 33 Q N -2.694 117.021 119.800 -0.141 0.000 2.268 33 Q HA -0.286 4.002 4.340 -0.087 0.000 0.210 33 Q C 1.786 177.728 176.000 -0.097 0.000 0.988 33 Q CA 2.359 58.104 55.803 -0.097 0.000 0.883 33 Q CB -0.693 28.004 28.738 -0.068 0.000 0.911 33 Q HN -0.337 7.852 8.270 -0.136 0.000 0.430 34 S N -2.964 112.646 115.700 -0.151 0.000 2.406 34 S HA -0.153 4.258 4.470 -0.099 0.000 0.224 34 S C 1.694 176.196 174.600 -0.165 0.000 1.030 34 S CA 2.669 60.775 58.200 -0.157 0.000 0.958 34 S CB 0.302 63.391 63.200 -0.184 0.000 0.811 34 S HN -0.643 7.380 8.310 -0.201 0.166 0.489 35 H N 3.125 122.087 119.070 -0.180 0.000 2.352 35 H HA -0.212 4.286 4.556 -0.097 0.000 0.299 35 H C 2.181 177.455 175.328 -0.089 0.000 1.097 35 H CA 3.270 59.236 56.048 -0.136 0.000 1.311 35 H CB 0.063 29.720 29.762 -0.176 0.000 1.377 35 H HN -0.090 7.932 8.280 -0.250 0.108 0.504 36 T N -3.293 111.278 114.554 0.028 0.000 2.792 36 T HA -0.378 3.969 4.350 -0.005 0.000 0.268 36 T C 1.263 175.960 174.700 -0.006 0.000 1.059 36 T CA 2.055 64.152 62.100 -0.006 0.000 1.136 36 T CB 0.181 69.029 68.868 -0.034 0.000 0.846 36 T HN -0.664 7.573 8.240 0.006 0.007 0.489 37 G N 3.045 111.839 108.800 -0.009 0.000 2.825 37 G HA2 -0.477 3.475 3.960 -0.014 0.000 0.686 37 G HA3 -0.477 3.485 3.960 0.003 0.000 0.686 37 G C -1.530 173.362 174.900 -0.014 0.000 1.362 37 G CA -0.215 44.880 45.100 -0.008 0.000 0.975 37 G HN -0.642 7.476 8.290 -0.020 0.160 0.594 38 E N 2.426 122.621 120.200 -0.010 0.000 2.044 38 E HA 0.070 4.408 4.350 -0.019 0.000 0.282 38 E C -0.889 175.716 176.600 0.008 0.000 1.031 38 E CA -0.531 55.864 56.400 -0.007 0.000 0.824 38 E CB 0.431 30.130 29.700 -0.002 0.000 1.076 38 E HN 0.149 8.505 8.360 -0.008 0.000 0.395 39 R N 5.876 126.379 120.500 0.005 0.000 2.698 39 R HA 0.332 4.702 4.340 0.050 0.000 0.275 39 R C -1.422 174.915 176.300 0.061 0.000 1.001 39 R CA -0.141 55.980 56.100 0.034 0.000 0.896 39 R CB 2.429 32.742 30.300 0.022 0.000 1.218 39 R HN 0.212 8.470 8.270 -0.019 0.000 0.462 40 H N 5.306 124.374 119.070 -0.004 0.000 3.181 40 H HA 0.320 4.874 4.556 -0.004 0.000 0.331 40 H C -0.950 174.376 175.328 -0.003 0.000 0.988 40 H CA -0.828 55.218 56.048 -0.004 0.000 1.449 40 H CB 2.327 32.087 29.762 -0.004 0.000 1.749 40 H HN 0.461 8.827 8.280 0.144 0.000 0.501 41 S N 4.878 120.743 115.700 0.274 0.000 3.225 41 S HA -0.208 4.307 4.470 0.074 0.000 0.378 41 S C -0.061 174.546 174.600 0.011 0.000 1.190 41 S CA 0.901 59.168 58.200 0.112 0.000 1.104 41 S CB -0.217 63.045 63.200 0.105 0.000 0.795 41 S HN 0.342 8.841 8.310 0.316 0.000 0.517 42 G N 4.951 113.747 108.800 -0.006 0.000 2.325 42 G HA2 -0.127 3.813 3.960 -0.033 0.000 0.285 42 G HA3 -0.127 3.778 3.960 -0.091 0.000 0.285 42 G C -2.616 172.266 174.900 -0.030 0.000 1.303 42 G CA -0.354 44.720 45.100 -0.044 0.000 0.970 42 G HN -0.339 7.960 8.290 0.015 0.000 0.490 43 P HA -0.056 4.355 4.420 -0.015 0.000 0.239 43 P C -0.769 176.519 177.300 -0.020 0.000 1.184 43 P CA 0.283 63.368 63.100 -0.025 0.000 0.760 43 P CB 0.466 32.149 31.700 -0.028 0.000 0.884 44 S N 0.549 116.233 115.700 -0.026 0.000 2.465 44 S HA -0.083 4.382 4.470 -0.009 0.000 0.280 44 S C -0.419 174.193 174.600 0.020 0.000 1.232 44 S CA 0.350 58.548 58.200 -0.004 0.000 1.066 44 S CB 0.035 63.236 63.200 0.002 0.000 0.929 44 S HN -0.134 8.041 8.310 -0.046 0.108 0.494 45 S N 8.667 124.376 115.700 0.016 0.000 2.567 45 S HA 0.099 4.582 4.470 0.021 0.000 0.262 45 S C -0.049 174.563 174.600 0.020 0.000 1.237 45 S CA -0.592 57.619 58.200 0.017 0.000 1.093 45 S CB -0.441 62.765 63.200 0.010 0.000 1.095 45 S HN 0.352 8.668 8.310 0.010 0.000 0.489 46 G N 0.000 108.816 108.800 0.027 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 46 G CA 0.000 45.114 45.100 0.023 0.000 0.502 46 G HN 0.000 8.311 8.290 0.034 0.000 0.925