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 2eow_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCNECGK AFRARSSLAI HQATHSGEKP 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N -0.511 115.183 115.700 -0.010 0.000 2.570 2 S HA 0.330 4.794 4.470 -0.009 0.000 0.270 2 S C -0.241 174.352 174.600 -0.012 0.000 1.149 2 S CA -0.330 57.863 58.200 -0.011 0.000 0.837 2 S CB 2.482 65.674 63.200 -0.013 0.000 1.124 2 S HN 0.519 8.822 8.310 -0.010 0.000 0.465 3 S N 2.149 117.842 115.700 -0.012 0.000 2.446 3 S HA 0.004 4.467 4.470 -0.012 0.000 0.225 3 S C 0.294 174.884 174.600 -0.016 0.000 1.016 3 S CA 0.620 58.813 58.200 -0.012 0.000 0.943 3 S CB 0.252 63.446 63.200 -0.010 0.000 0.786 3 S HN 0.145 8.449 8.310 -0.011 0.000 0.508 4 G N 2.476 111.266 108.800 -0.017 0.000 2.366 4 G HA2 -0.206 3.740 3.960 -0.022 0.000 0.299 4 G HA3 -0.206 3.738 3.960 -0.026 0.000 0.299 4 G C -0.839 174.048 174.900 -0.021 0.000 1.020 4 G CA 0.532 45.619 45.100 -0.022 0.000 1.026 4 G HN -0.022 8.258 8.290 -0.016 0.000 0.512 5 S N 0.841 116.531 115.700 -0.017 0.000 2.756 5 S HA 0.140 4.599 4.470 -0.017 0.000 0.303 5 S C -1.093 173.500 174.600 -0.012 0.000 1.135 5 S CA -0.270 57.922 58.200 -0.015 0.000 1.066 5 S CB 1.483 64.676 63.200 -0.012 0.000 1.008 5 S HN -0.250 8.051 8.310 -0.015 0.000 0.482 6 S N 6.141 121.834 115.700 -0.012 0.000 2.542 6 S HA 0.160 4.625 4.470 -0.008 0.000 0.245 6 S C 0.379 174.974 174.600 -0.007 0.000 1.325 6 S CA -0.350 57.845 58.200 -0.009 0.000 1.176 6 S CB 0.111 63.305 63.200 -0.010 0.000 1.045 6 S HN 0.480 8.782 8.310 -0.014 0.000 0.481 7 G N 5.262 114.058 108.800 -0.006 0.000 2.622 7 G HA2 -0.453 3.505 3.960 -0.004 0.000 0.307 7 G HA3 -0.453 3.505 3.960 -0.003 0.000 0.307 7 G C -0.428 174.470 174.900 -0.004 0.000 1.226 7 G CA 0.451 45.548 45.100 -0.004 0.000 0.997 7 G HN 0.228 8.515 8.290 -0.006 0.000 0.551 8 T N 2.259 116.812 114.554 -0.002 0.000 2.860 8 T HA -0.011 4.338 4.350 -0.002 0.000 0.299 8 T C -0.422 174.277 174.700 -0.002 0.000 1.045 8 T CA -0.214 61.885 62.100 -0.001 0.000 1.071 8 T CB 0.562 69.431 68.868 0.002 0.000 0.985 8 T HN -0.144 8.096 8.240 -0.001 0.000 0.537 9 G N 4.760 113.559 108.800 -0.002 0.000 3.747 9 G HA2 0.098 4.057 3.960 -0.001 0.000 0.289 9 G HA3 0.098 4.052 3.960 -0.009 0.000 0.289 9 G C -1.882 173.017 174.900 -0.002 0.000 3.650 9 G CA -0.067 45.031 45.100 -0.004 0.000 0.560 9 G HN -0.173 8.116 8.290 -0.001 0.000 0.267 10 E N 3.082 123.286 120.200 0.006 0.000 2.259 10 E HA 0.116 4.467 4.350 0.001 0.000 0.281 10 E C -0.608 176.002 176.600 0.017 0.000 1.027 10 E CA -0.797 55.607 56.400 0.007 0.000 0.838 10 E CB 0.931 30.637 29.700 0.009 0.000 1.066 10 E HN -0.008 8.358 8.360 0.010 0.000 0.401 11 K N 4.186 124.592 120.400 0.010 0.000 2.360 11 K HA 0.573 4.920 4.320 0.045 0.000 0.235 11 K C -1.298 175.313 176.600 0.019 0.000 1.077 11 K CA -2.398 53.904 56.287 0.025 0.000 1.035 11 K CB -0.740 31.765 32.500 0.009 0.000 1.623 11 K HN 0.446 8.697 8.250 0.001 0.000 0.462 12 P HA -0.020 4.330 4.420 -0.118 0.000 0.217 12 P C -0.846 176.332 177.300 -0.203 0.000 1.151 12 P CA 1.089 64.131 63.100 -0.097 0.000 0.828 12 P CB 0.423 32.075 31.700 -0.080 0.000 0.788 13 Y N -0.879 119.475 120.300 0.090 0.000 2.377 13 Y HA 0.046 4.648 4.550 0.088 0.000 0.339 13 Y C -1.595 174.396 175.900 0.152 0.000 1.011 13 Y CA -0.581 57.593 58.100 0.123 0.000 1.093 13 Y CB 1.938 40.495 38.460 0.163 0.000 1.201 13 Y HN -0.690 7.756 8.280 0.277 0.000 0.455 14 K N 3.796 124.359 120.400 0.272 0.000 2.426 14 K HA 0.536 5.168 4.320 0.203 -0.190 0.254 14 K C -1.184 175.549 176.600 0.222 0.000 0.936 14 K CA -1.551 54.856 56.287 0.201 0.000 0.801 14 K CB 2.101 34.662 32.500 0.102 0.000 1.139 14 K HN 0.055 8.453 8.250 0.247 0.000 0.424 15 C N 6.824 126.277 119.300 0.257 0.000 2.540 15 C HA 0.134 4.734 4.460 0.234 0.000 0.377 15 C C 0.841 175.911 174.990 0.134 0.000 1.274 15 C CA -0.995 58.175 59.018 0.252 0.000 1.718 15 C CB -0.885 27.108 27.740 0.421 0.000 2.391 15 C HN 0.836 9.106 8.230 0.251 0.110 0.565 16 N N 9.338 128.082 118.700 0.073 0.000 2.652 16 N HA -0.062 4.702 4.740 0.040 0.000 0.259 16 N C -0.657 174.837 175.510 -0.027 0.000 1.240 16 N CA 1.021 54.087 53.050 0.027 0.000 0.951 16 N CB -0.878 37.620 38.487 0.018 0.000 1.281 16 N HN 0.675 9.101 8.380 0.077 0.000 0.507 17 E N -1.555 118.619 120.200 -0.043 0.000 2.502 17 E HA 0.155 4.428 4.350 -0.129 0.000 0.206 17 E C -0.443 176.182 176.600 0.041 0.000 0.821 17 E CA 1.199 57.502 56.400 -0.161 0.000 1.354 17 E CB 2.059 31.314 29.700 -0.742 0.000 1.336 17 E HN 0.055 8.311 8.360 0.034 0.124 0.675 18 C N -5.164 114.236 119.300 0.167 0.000 2.904 18 C HA 0.415 4.976 4.460 0.168 0.000 0.524 18 C C 0.028 175.092 174.990 0.123 0.000 1.313 18 C CA 0.263 59.406 59.018 0.208 0.000 2.614 18 C CB 2.927 30.873 27.740 0.343 0.000 3.335 18 C HN -0.486 7.845 8.230 0.168 0.000 0.519 19 G N 0.918 109.790 108.800 0.121 0.000 2.223 19 G HA2 -0.207 3.790 3.960 0.061 0.000 0.200 19 G HA3 -0.207 3.779 3.960 0.042 0.000 0.200 19 G C -1.153 173.755 174.900 0.014 0.000 1.061 19 G CA -0.232 44.904 45.100 0.060 0.000 0.790 19 G HN -0.129 8.268 8.290 0.178 0.000 0.498 20 K N 0.176 120.587 120.400 0.018 0.000 2.098 20 K HA 0.241 4.431 4.320 -0.217 0.000 0.257 20 K C -1.637 174.865 176.600 -0.163 0.000 0.999 20 K CA -0.783 55.401 56.287 -0.173 0.000 0.924 20 K CB 1.898 34.188 32.500 -0.350 0.000 1.028 20 K HN -0.421 7.902 8.250 0.121 0.000 0.466 21 A N 0.768 123.357 122.820 -0.384 0.000 2.353 21 A HA 0.722 5.277 4.320 0.032 -0.216 0.299 21 A C -1.365 175.994 177.584 -0.376 0.000 1.089 21 A CA -1.052 50.867 52.037 -0.198 0.000 0.736 21 A CB 2.461 21.407 19.000 -0.089 0.000 1.195 21 A HN 0.162 7.994 8.150 -0.529 0.000 0.447 22 F N 1.864 121.859 119.950 0.074 0.000 2.572 22 F HA 0.406 4.949 4.527 0.027 0.000 0.342 22 F C 0.380 176.255 175.800 0.125 0.000 1.064 22 F CA -1.943 56.094 58.000 0.063 0.000 1.008 22 F CB 2.285 41.297 39.000 0.020 0.000 1.303 22 F HN -0.286 8.289 8.300 0.459 0.000 0.492 23 R N -0.028 120.647 120.500 0.292 0.000 2.112 23 R HA -0.012 4.450 4.340 0.204 0.000 0.216 23 R C 0.106 176.583 176.300 0.295 0.000 1.080 23 R CA 1.190 57.425 56.100 0.226 0.000 0.996 23 R CB 0.465 30.847 30.300 0.136 0.000 0.902 23 R HN 0.234 8.679 8.270 0.292 0.000 0.449 24 A N -2.409 120.526 122.820 0.192 0.000 2.483 24 A HA 0.378 4.884 4.320 0.310 0.000 0.286 24 A C -0.614 176.649 177.584 -0.535 0.000 1.207 24 A CA -1.182 50.877 52.037 0.035 0.000 0.764 24 A CB 2.238 21.249 19.000 0.018 0.000 1.341 24 A HN -0.620 7.629 8.150 0.164 0.000 0.428 25 R N -0.368 119.643 120.500 -0.815 0.000 2.064 25 R HA -0.298 3.133 4.340 -1.516 0.000 0.228 25 R C 1.784 177.786 176.300 -0.498 0.000 1.144 25 R CA 4.234 59.770 56.100 -0.941 0.000 0.932 25 R CB -0.075 29.907 30.300 -0.530 0.000 0.833 25 R HN 0.475 8.490 8.270 -0.425 0.000 0.429 26 S N -1.461 114.063 115.700 -0.292 0.000 2.393 26 S HA -0.319 4.040 4.470 -0.185 0.000 0.234 26 S C 1.781 176.235 174.600 -0.243 0.000 1.064 26 S CA 3.504 61.582 58.200 -0.203 0.000 1.088 26 S CB -1.080 62.050 63.200 -0.117 0.000 0.939 26 S HN 0.291 8.457 8.310 -0.240 0.000 0.448 27 S N -0.157 115.394 115.700 -0.249 0.000 2.382 27 S HA -0.233 4.159 4.470 -0.129 0.000 0.228 27 S C 1.858 175.964 174.600 -0.823 0.000 1.027 27 S CA 3.170 61.224 58.200 -0.244 0.000 0.991 27 S CB -0.349 62.874 63.200 0.038 0.000 0.823 27 S HN 0.039 8.213 8.310 -0.214 0.007 0.469 28 L N 1.143 121.742 121.223 -1.040 0.000 2.072 28 L HA -0.205 2.210 4.340 -3.208 0.000 0.205 28 L C 0.818 177.292 176.870 -0.660 0.000 1.079 28 L CA 2.609 56.603 54.840 -1.409 0.000 0.752 28 L CB -0.398 41.248 42.059 -0.688 0.000 0.906 28 L HN -0.153 7.536 8.230 -0.697 0.123 0.436 29 A N 0.056 122.626 122.820 -0.416 0.000 1.841 29 A HA -0.410 3.799 4.320 -0.186 0.000 0.216 29 A C 1.946 179.425 177.584 -0.176 0.000 1.199 29 A CA 3.238 55.136 52.037 -0.231 0.000 0.621 29 A CB -0.902 17.989 19.000 -0.182 0.000 0.835 29 A HN 0.294 8.072 8.150 -0.440 0.108 0.445 30 I N -3.834 116.636 120.570 -0.167 0.000 2.229 30 I HA -0.561 3.568 4.170 -0.068 0.000 0.250 30 I C 1.738 177.837 176.117 -0.031 0.000 1.096 30 I CA 3.584 64.834 61.300 -0.084 0.000 1.358 30 I CB -0.294 37.671 38.000 -0.059 0.000 1.047 30 I HN -0.290 7.799 8.210 -0.201 0.000 0.422 31 H N -1.488 117.494 119.070 -0.145 0.000 2.307 31 H HA -0.099 4.481 4.556 0.040 0.000 0.303 31 H C 1.668 177.029 175.328 0.054 0.000 1.073 31 H CA 2.699 58.745 56.048 -0.003 0.000 1.338 31 H CB 0.115 29.953 29.762 0.128 0.000 1.389 31 H HN -0.764 7.321 8.280 -0.142 0.110 0.503 32 Q N -0.838 118.842 119.800 -0.200 0.000 2.376 32 Q HA -0.388 3.890 4.340 -0.103 0.000 0.211 32 Q C 1.576 177.516 176.000 -0.099 0.000 0.986 32 Q CA 3.011 58.730 55.803 -0.141 0.000 0.886 32 Q CB -0.179 28.511 28.738 -0.080 0.000 0.927 32 Q HN -0.061 8.087 8.270 -0.100 0.062 0.457 33 A N -3.338 119.420 122.820 -0.103 0.000 2.276 33 A HA 0.004 4.294 4.320 -0.051 0.000 0.212 33 A C 0.295 177.836 177.584 -0.073 0.000 1.230 33 A CA 1.422 53.418 52.037 -0.067 0.000 0.844 33 A CB -1.087 17.882 19.000 -0.052 0.000 0.860 33 A HN -0.454 7.454 8.150 -0.107 0.177 0.486 34 T N -5.415 109.059 114.554 -0.133 0.000 2.978 34 T HA 0.066 4.364 4.350 -0.087 0.000 0.248 34 T C 0.830 175.429 174.700 -0.168 0.000 1.018 34 T CA 0.299 62.309 62.100 -0.149 0.000 1.026 34 T CB 1.113 69.876 68.868 -0.175 0.000 1.032 34 T HN -0.129 7.794 8.240 -0.192 0.202 0.485 35 H N 1.150 120.126 119.070 -0.156 0.000 2.321 35 H HA -0.084 4.433 4.556 -0.065 0.000 0.300 35 H C 0.768 176.062 175.328 -0.057 0.000 1.087 35 H CA 2.582 58.573 56.048 -0.096 0.000 1.319 35 H CB 0.475 30.173 29.762 -0.107 0.000 1.379 35 H HN -0.471 7.750 8.280 -0.099 0.000 0.501 36 S N 0.086 115.827 115.700 0.068 0.000 2.817 36 S HA -0.372 4.118 4.470 0.032 0.000 0.333 36 S C -0.181 174.428 174.600 0.015 0.000 1.227 36 S CA 1.614 59.831 58.200 0.027 0.000 1.027 36 S CB 0.394 63.596 63.200 0.004 0.000 0.732 36 S HN -0.399 7.950 8.310 0.066 0.000 0.499 37 G N 3.672 112.482 108.800 0.016 0.000 2.378 37 G HA2 0.087 4.049 3.960 0.003 0.000 0.306 37 G HA3 0.087 4.054 3.960 0.011 0.000 0.306 37 G C -2.437 172.469 174.900 0.010 0.000 1.413 37 G CA 0.032 45.138 45.100 0.010 0.000 1.123 37 G HN 0.087 8.388 8.290 0.018 0.000 0.587 38 E N 3.350 123.553 120.200 0.005 0.000 2.423 38 E HA 0.027 4.381 4.350 0.007 0.000 0.280 38 E C -1.124 175.477 176.600 0.003 0.000 1.030 38 E CA -1.248 55.155 56.400 0.005 0.000 0.812 38 E CB 1.523 31.226 29.700 0.004 0.000 1.313 38 E HN -0.492 7.870 8.360 0.003 0.000 0.456 39 K N -0.568 119.834 120.400 0.003 0.000 3.278 39 K HA -0.170 4.152 4.320 0.002 0.000 0.270 39 K C -1.918 174.683 176.600 0.001 0.000 0.955 39 K CA -0.086 56.202 56.287 0.002 0.000 0.723 39 K CB -1.250 31.251 32.500 0.001 0.000 1.382 39 K HN 0.196 8.448 8.250 0.003 0.000 0.461 40 P HA -0.033 4.387 4.420 0.000 0.000 0.271 40 P C 0.091 177.392 177.300 0.001 0.000 1.226 40 P CA -0.357 62.743 63.100 0.001 0.000 0.765 40 P CB 0.516 32.218 31.700 0.002 0.000 0.835 41 S N 4.493 120.193 115.700 0.000 0.000 3.363 41 S HA 0.007 4.477 4.470 0.000 0.000 0.267 41 S C -0.559 174.042 174.600 0.000 0.000 1.288 41 S CA -0.021 58.179 58.200 0.000 0.000 0.948 41 S CB -0.883 62.317 63.200 -0.000 0.000 1.397 41 S HN 0.295 8.605 8.310 -0.000 0.000 0.493 42 G N 5.017 113.818 108.800 0.001 0.000 2.329 42 G HA2 -0.109 3.851 3.960 0.001 0.000 0.234 42 G HA3 -0.109 3.851 3.960 0.000 0.000 0.234 42 G C -2.026 172.875 174.900 0.001 0.000 2.693 42 G CA -0.049 45.052 45.100 0.001 0.000 1.036 42 G HN -0.497 7.793 8.290 0.001 0.000 0.602 43 P HA 0.211 4.632 4.420 0.002 0.000 0.239 43 P C -0.278 177.024 177.300 0.002 0.000 1.184 43 P CA -0.292 62.809 63.100 0.002 0.000 0.760 43 P CB 0.314 32.015 31.700 0.002 0.000 0.884 44 S N -0.778 114.923 115.700 0.002 0.000 2.421 44 S HA -0.238 4.233 4.470 0.002 0.000 0.239 44 S C 0.406 175.007 174.600 0.002 0.000 1.054 44 S CA 1.716 59.917 58.200 0.001 0.000 1.035 44 S CB -0.351 62.849 63.200 0.001 0.000 0.840 44 S HN -0.050 8.149 8.310 0.001 0.112 0.475 45 S N 1.391 117.092 115.700 0.002 0.000 2.466 45 S HA 0.126 4.597 4.470 0.002 0.000 0.313 45 S C -0.167 174.435 174.600 0.003 0.000 1.078 45 S CA -0.734 57.468 58.200 0.002 0.000 1.115 45 S CB -0.171 63.030 63.200 0.002 0.000 1.006 45 S HN -0.746 7.526 8.310 0.002 0.038 0.487 46 G N 0.000 108.802 108.800 0.003 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 46 G CA 0.000 45.103 45.100 0.004 0.000 0.502 46 G HN 0.000 8.292 8.290 0.003 0.000 0.925