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 2eop_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPHECRECGK SFSFNSQLIV HQRIHTGENP 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 S N -0.131 115.572 115.700 0.006 0.000 2.553 2 S HA 0.191 4.664 4.470 0.004 0.000 0.271 2 S C 0.092 174.695 174.600 0.005 0.000 1.362 2 S CA 0.500 58.703 58.200 0.006 0.000 1.010 2 S CB 0.704 63.909 63.200 0.008 0.000 0.865 2 S HN 0.753 9.067 8.310 0.007 0.000 0.543 3 S N 0.437 116.140 115.700 0.004 0.000 2.671 3 S HA 0.178 4.651 4.470 0.004 0.000 0.299 3 S C -1.272 173.330 174.600 0.003 0.000 1.116 3 S CA -0.940 57.262 58.200 0.003 0.000 0.912 3 S CB 2.096 65.297 63.200 0.001 0.000 1.130 3 S HN -0.097 8.215 8.310 0.003 0.000 0.501 4 G N 0.464 109.266 108.800 0.003 0.000 2.470 4 G HA2 0.411 4.373 3.960 0.004 0.000 0.320 4 G HA3 0.411 4.374 3.960 0.005 0.000 0.320 4 G C -1.150 173.750 174.900 0.000 0.000 1.245 4 G CA -0.166 44.936 45.100 0.003 0.000 0.935 4 G HN 0.245 8.537 8.290 0.003 0.000 0.476 5 S N 0.488 116.187 115.700 -0.002 0.000 2.697 5 S HA 0.308 4.776 4.470 -0.003 0.000 0.289 5 S C -0.888 173.709 174.600 -0.006 0.000 1.149 5 S CA -0.271 57.926 58.200 -0.004 0.000 0.850 5 S CB 1.512 64.707 63.200 -0.007 0.000 1.151 5 S HN 0.109 8.418 8.310 -0.002 0.000 0.491 6 S N 0.628 116.324 115.700 -0.007 0.000 2.621 6 S HA 0.123 4.589 4.470 -0.007 0.000 0.302 6 S C -0.286 174.308 174.600 -0.011 0.000 1.093 6 S CA -0.340 57.856 58.200 -0.007 0.000 1.017 6 S CB 0.764 63.961 63.200 -0.005 0.000 1.077 6 S HN 0.017 8.324 8.310 -0.006 0.000 0.517 7 G N 5.170 113.963 108.800 -0.012 0.000 2.547 7 G HA2 -0.150 3.800 3.960 -0.015 0.000 0.226 7 G HA3 -0.150 3.801 3.960 -0.013 0.000 0.226 7 G C -0.012 174.874 174.900 -0.022 0.000 0.871 7 G CA 0.480 45.570 45.100 -0.016 0.000 1.142 7 G HN 0.420 8.704 8.290 -0.011 0.000 0.362 8 T N 1.976 116.513 114.554 -0.030 0.000 3.046 8 T HA 0.043 4.369 4.350 -0.040 0.000 0.242 8 T C -0.456 174.216 174.700 -0.047 0.000 1.018 8 T CA 0.554 62.628 62.100 -0.043 0.000 1.131 8 T CB 0.802 69.635 68.868 -0.060 0.000 0.904 8 T HN -0.022 8.202 8.240 -0.028 0.000 0.459 9 G N 0.016 108.791 108.800 -0.042 0.000 2.343 9 G HA2 -0.129 3.815 3.960 -0.027 0.000 0.298 9 G HA3 -0.129 3.805 3.960 -0.043 0.000 0.298 9 G C -2.452 172.429 174.900 -0.032 0.000 1.644 9 G CA -0.311 44.767 45.100 -0.036 0.000 0.958 9 G HN -0.676 7.592 8.290 -0.037 0.000 0.702 10 E N 2.457 122.644 120.200 -0.021 0.000 2.146 10 E HA 0.129 4.469 4.350 -0.016 0.000 0.282 10 E C -0.342 176.251 176.600 -0.011 0.000 0.989 10 E CA -0.550 55.840 56.400 -0.016 0.000 0.799 10 E CB 0.882 30.573 29.700 -0.016 0.000 1.088 10 E HN 0.133 8.482 8.360 -0.018 0.000 0.397 11 K N 4.794 125.192 120.400 -0.005 0.000 2.435 11 K HA 0.319 4.644 4.320 0.007 0.000 0.251 11 K C -1.885 174.700 176.600 -0.025 0.000 0.954 11 K CA -3.370 52.924 56.287 0.012 0.000 0.820 11 K CB -0.298 32.240 32.500 0.063 0.000 1.292 11 K HN 0.125 8.372 8.250 -0.004 0.000 0.436 12 P HA -0.075 4.211 4.420 -0.224 0.000 0.244 12 P C -1.325 175.643 177.300 -0.554 0.000 1.211 12 P CA 0.867 63.785 63.100 -0.304 0.000 0.760 12 P CB 0.555 32.029 31.700 -0.376 0.000 0.961 13 H N -2.132 116.985 119.070 0.078 0.000 3.239 13 H HA 0.284 4.889 4.556 0.083 0.000 0.320 13 H C -1.977 173.459 175.328 0.181 0.000 1.074 13 H CA -0.940 55.181 56.048 0.121 0.000 1.553 13 H CB 1.704 31.555 29.762 0.147 0.000 1.752 13 H HN -0.402 7.798 8.280 0.068 0.121 0.513 14 E N 3.618 123.952 120.200 0.224 0.000 2.202 14 E HA 0.543 5.194 4.350 0.217 -0.171 0.272 14 E C -1.199 175.532 176.600 0.218 0.000 0.951 14 E CA -1.942 54.575 56.400 0.194 0.000 0.813 14 E CB 2.595 32.355 29.700 0.100 0.000 1.151 14 E HN 0.183 8.644 8.360 0.169 0.000 0.398 15 C N 7.240 126.690 119.300 0.250 0.000 2.192 15 C HA 0.246 4.846 4.460 0.234 0.000 0.337 15 C C 0.384 175.456 174.990 0.136 0.000 1.103 15 C CA -1.276 57.897 59.018 0.258 0.000 1.581 15 C CB -1.242 26.770 27.740 0.454 0.000 2.070 15 C HN 0.772 9.028 8.230 0.237 0.116 0.485 16 R N 7.639 128.186 120.500 0.077 0.000 2.303 16 R HA -0.268 4.090 4.340 0.031 0.000 0.225 16 R C 0.358 176.636 176.300 -0.037 0.000 1.114 16 R CA 2.125 58.239 56.100 0.023 0.000 1.007 16 R CB -0.386 29.922 30.300 0.013 0.000 0.861 16 R HN 0.348 8.671 8.270 0.088 0.000 0.471 17 E N -3.351 116.788 120.200 -0.101 0.000 2.016 17 E HA -0.114 4.055 4.350 -0.302 0.000 0.190 17 E C 0.382 176.837 176.600 -0.241 0.000 0.985 17 E CA 2.097 58.276 56.400 -0.368 0.000 0.802 17 E CB 0.288 29.371 29.700 -1.029 0.000 0.762 17 E HN 0.033 8.295 8.360 -0.027 0.082 0.448 18 C N -6.508 112.786 119.300 -0.011 0.000 2.478 18 C HA 0.203 4.714 4.460 0.084 0.000 0.397 18 C C 0.568 175.622 174.990 0.107 0.000 1.360 18 C CA -0.362 58.738 59.018 0.136 0.000 2.191 18 C CB 1.771 29.724 27.740 0.354 0.000 2.654 18 C HN -0.087 8.200 8.230 0.096 0.000 0.548 19 G N 1.804 110.679 108.800 0.125 0.000 2.200 19 G HA2 -0.229 3.815 3.960 0.070 0.000 0.145 19 G HA3 -0.229 3.763 3.960 0.054 0.000 0.145 19 G C -0.941 173.994 174.900 0.057 0.000 1.021 19 G CA -0.272 44.874 45.100 0.077 0.000 0.720 19 G HN 0.099 8.499 8.290 0.184 0.000 0.494 20 K N -0.491 119.958 120.400 0.081 0.000 2.156 20 K HA 0.007 4.247 4.320 -0.133 0.000 0.242 20 K C -1.386 175.174 176.600 -0.066 0.000 1.033 20 K CA 0.551 56.792 56.287 -0.077 0.000 0.878 20 K CB 0.866 33.232 32.500 -0.222 0.000 1.057 20 K HN -0.641 7.716 8.250 0.179 0.000 0.505 21 S N -1.477 114.021 115.700 -0.337 0.000 2.572 21 S HA 0.803 5.542 4.470 0.107 -0.205 0.274 21 S C -1.245 173.096 174.600 -0.431 0.000 1.150 21 S CA -0.855 57.246 58.200 -0.165 0.000 0.944 21 S CB 2.667 65.815 63.200 -0.086 0.000 1.071 21 S HN -0.047 7.906 8.310 -0.595 0.000 0.479 22 F N 3.270 123.273 119.950 0.087 0.000 2.518 22 F HA 0.243 4.822 4.527 0.086 0.000 0.323 22 F C -0.339 175.587 175.800 0.210 0.000 1.129 22 F CA -0.672 57.401 58.000 0.122 0.000 0.920 22 F CB 2.296 41.361 39.000 0.107 0.000 1.160 22 F HN 0.613 9.197 8.300 0.473 0.000 0.440 23 S N 2.518 118.431 115.700 0.355 0.000 2.420 23 S HA -0.288 4.312 4.470 0.216 0.000 0.237 23 S C -0.573 174.293 174.600 0.443 0.000 1.023 23 S CA 2.944 61.357 58.200 0.354 0.000 0.991 23 S CB 0.325 63.757 63.200 0.385 0.000 0.792 23 S HN 0.410 8.884 8.310 0.274 0.000 0.488 24 F N -4.385 115.718 119.950 0.254 0.000 2.561 24 F HA 0.146 4.816 4.527 0.239 0.000 0.321 24 F C 0.252 176.026 175.800 -0.045 0.000 1.065 24 F CA -1.198 56.904 58.000 0.171 0.000 0.934 24 F CB 2.768 41.816 39.000 0.079 0.000 1.215 24 F HN -1.019 7.630 8.300 0.646 0.039 0.471 25 N N 3.099 121.614 118.700 -0.308 0.000 2.062 25 N HA -0.412 3.545 4.740 -1.305 0.000 0.191 25 N C 1.479 176.814 175.510 -0.291 0.000 1.042 25 N CA 3.727 56.298 53.050 -0.799 0.000 0.845 25 N CB 0.268 38.311 38.487 -0.740 0.000 1.024 25 N HN 0.458 8.756 8.380 -0.138 0.000 0.424 26 S N -0.121 115.515 115.700 -0.106 0.000 2.409 26 S HA -0.432 3.987 4.470 -0.084 0.000 0.237 26 S C 1.823 176.357 174.600 -0.110 0.000 1.060 26 S CA 3.436 61.597 58.200 -0.065 0.000 1.052 26 S CB -1.322 61.885 63.200 0.012 0.000 0.871 26 S HN 0.478 8.763 8.310 -0.042 0.000 0.465 27 Q N 1.756 121.500 119.800 -0.093 0.000 1.965 27 Q HA -0.275 3.997 4.340 -0.113 0.000 0.200 27 Q C 2.120 177.746 176.000 -0.623 0.000 0.981 27 Q CA 2.335 58.030 55.803 -0.180 0.000 0.834 27 Q CB -0.253 28.541 28.738 0.093 0.000 0.900 27 Q HN -0.614 7.637 8.270 0.005 0.022 0.426 28 L N -0.104 120.589 121.223 -0.883 0.000 2.137 28 L HA -0.340 2.575 4.340 -2.375 0.000 0.213 28 L C 1.792 178.383 176.870 -0.464 0.000 1.085 28 L CA 3.014 57.209 54.840 -1.074 0.000 0.760 28 L CB -0.460 41.388 42.059 -0.351 0.000 0.893 28 L HN -0.794 7.147 8.230 -0.481 0.000 0.434 29 I N -2.875 117.513 120.570 -0.303 0.000 2.286 29 I HA -0.428 3.667 4.170 -0.125 0.000 0.245 29 I C 2.218 178.251 176.117 -0.141 0.000 1.104 29 I CA 3.703 64.903 61.300 -0.167 0.000 1.397 29 I CB -1.123 36.801 38.000 -0.126 0.000 1.072 29 I HN -0.043 7.859 8.210 -0.314 0.120 0.417 30 V N -1.113 118.707 119.914 -0.156 0.000 2.626 30 V HA -0.460 3.614 4.120 -0.077 0.000 0.252 30 V C 1.282 177.330 176.094 -0.076 0.000 1.067 30 V CA 3.440 65.682 62.300 -0.097 0.000 1.081 30 V CB -0.215 31.567 31.823 -0.069 0.000 0.686 30 V HN -0.273 7.705 8.190 -0.197 0.094 0.468 31 H N 0.601 119.532 119.070 -0.231 0.000 2.355 31 H HA -0.060 4.462 4.556 -0.057 0.000 0.303 31 H C 1.877 177.164 175.328 -0.068 0.000 1.061 31 H CA 3.276 59.246 56.048 -0.130 0.000 1.368 31 H CB 0.452 30.130 29.762 -0.140 0.000 1.412 31 H HN -0.295 7.724 8.280 -0.214 0.132 0.523 32 Q N -0.585 119.111 119.800 -0.174 0.000 2.308 32 Q HA -0.349 4.010 4.340 0.031 0.000 0.209 32 Q C 2.488 178.421 176.000 -0.111 0.000 0.985 32 Q CA 3.244 59.004 55.803 -0.072 0.000 0.881 32 Q CB -0.376 28.380 28.738 0.030 0.000 0.917 32 Q HN 0.018 8.245 8.270 -0.071 0.000 0.443 33 R N -1.731 118.688 120.500 -0.134 0.000 2.341 33 R HA -0.258 4.043 4.340 -0.064 0.000 0.213 33 R C 1.808 178.025 176.300 -0.139 0.000 1.082 33 R CA 2.431 58.470 56.100 -0.102 0.000 1.017 33 R CB -0.622 29.630 30.300 -0.080 0.000 0.860 33 R HN -0.513 7.630 8.270 -0.135 0.047 0.473 34 I N -4.892 115.516 120.570 -0.269 0.000 2.852 34 I HA -0.120 3.934 4.170 -0.193 0.000 0.264 34 I C 1.467 177.398 176.117 -0.311 0.000 1.179 34 I CA 2.775 63.887 61.300 -0.315 0.000 1.480 34 I CB 0.110 37.841 38.000 -0.447 0.000 1.111 34 I HN 0.365 8.145 8.210 -0.367 0.210 0.441 35 H N 0.848 119.834 119.070 -0.141 0.000 2.306 35 H HA -0.012 4.506 4.556 -0.065 0.000 0.307 35 H C 1.526 176.822 175.328 -0.054 0.000 1.061 35 H CA 3.493 59.491 56.048 -0.083 0.000 1.359 35 H CB 0.637 30.354 29.762 -0.074 0.000 1.407 35 H HN -0.230 7.775 8.280 -0.261 0.119 0.517 36 T N -2.415 112.186 114.554 0.078 0.000 2.985 36 T HA -0.146 4.226 4.350 0.036 0.000 0.266 36 T C 1.759 176.459 174.700 0.001 0.000 1.076 36 T CA 1.846 63.964 62.100 0.031 0.000 1.135 36 T CB 0.272 69.151 68.868 0.019 0.000 0.890 36 T HN -0.818 7.473 8.240 0.085 0.000 0.480 37 G N 0.565 109.352 108.800 -0.021 0.000 2.491 37 G HA2 -0.213 3.732 3.960 -0.025 0.000 0.218 37 G HA3 -0.213 3.899 3.960 -0.047 -0.181 0.218 37 G C -0.529 174.357 174.900 -0.023 0.000 1.180 37 G CA 0.907 45.988 45.100 -0.031 0.000 0.774 37 G HN -0.409 7.751 8.290 -0.032 0.111 0.562 38 E N -1.649 118.536 120.200 -0.025 0.000 2.334 38 E HA 0.129 4.471 4.350 -0.013 0.000 0.256 38 E C -1.885 174.714 176.600 -0.002 0.000 0.958 38 E CA -1.685 54.706 56.400 -0.016 0.000 0.821 38 E CB 1.925 31.610 29.700 -0.024 0.000 1.269 38 E HN -0.749 7.590 8.360 -0.036 0.000 0.413 39 N N 0.424 119.125 118.700 0.001 0.000 3.091 39 N HA 0.291 5.040 4.740 0.015 0.000 0.255 39 N C -1.553 173.964 175.510 0.012 0.000 1.204 39 N CA -1.486 51.569 53.050 0.009 0.000 0.990 39 N CB 0.016 38.507 38.487 0.006 0.000 1.260 39 N HN 0.116 8.495 8.380 -0.003 0.000 0.502 40 P HA 0.092 4.521 4.420 0.016 0.000 0.296 40 P C -0.329 176.988 177.300 0.029 0.000 1.295 40 P CA -0.752 62.363 63.100 0.025 0.000 0.754 40 P CB 0.647 32.372 31.700 0.042 0.000 1.311 41 S N 0.083 115.803 115.700 0.033 0.000 2.498 41 S HA -0.127 4.356 4.470 0.022 0.000 0.314 41 S C 0.406 175.025 174.600 0.032 0.000 1.141 41 S CA 0.883 59.100 58.200 0.028 0.000 1.087 41 S CB -0.863 62.353 63.200 0.027 0.000 1.178 41 S HN 0.176 8.508 8.310 0.035 0.000 0.533 42 G N 5.178 113.993 108.800 0.026 0.000 2.274 42 G HA2 -0.218 3.752 3.960 0.018 0.000 0.251 42 G HA3 -0.218 3.752 3.960 0.018 0.000 0.251 42 G C -1.316 173.601 174.900 0.028 0.000 0.836 42 G CA -0.753 44.360 45.100 0.022 0.000 1.246 42 G HN -0.090 8.214 8.290 0.022 0.000 0.355 43 P HA -0.030 4.431 4.420 0.067 0.000 0.215 43 P C -0.951 176.342 177.300 -0.012 0.000 1.157 43 P CA 0.815 63.937 63.100 0.037 0.000 0.859 43 P CB 0.903 32.637 31.700 0.057 0.000 0.786 44 S N -3.837 111.858 115.700 -0.009 0.000 2.596 44 S HA 0.199 4.655 4.470 -0.024 0.000 0.270 44 S C -0.251 174.344 174.600 -0.008 0.000 1.155 44 S CA -0.834 57.354 58.200 -0.019 0.000 0.827 44 S CB 2.011 65.192 63.200 -0.031 0.000 1.130 44 S HN -0.698 7.614 8.310 0.003 0.000 0.467 45 S N 0.728 116.423 115.700 -0.009 0.000 2.371 45 S HA 0.132 4.601 4.470 -0.002 0.000 0.219 45 S C 0.570 175.167 174.600 -0.004 0.000 1.040 45 S CA 0.245 58.443 58.200 -0.004 0.000 0.958 45 S CB 0.409 63.607 63.200 -0.004 0.000 0.860 45 S HN 0.299 8.601 8.310 -0.012 0.000 0.487 46 G N 0.000 108.796 108.800 -0.006 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 46 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 46 G HN 0.000 8.285 8.290 -0.008 0.000 0.925