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 2ysp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCEKCGK GYNSKFNLDM HQKVHTGERP 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 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.541 117.240 115.700 -0.002 0.000 2.548 2 S HA 0.501 4.970 4.470 -0.002 0.000 0.286 2 S C -1.353 173.246 174.600 -0.002 0.000 1.098 2 S CA -0.167 58.032 58.200 -0.002 0.000 0.930 2 S CB 1.231 64.430 63.200 -0.002 0.000 1.070 2 S HN 0.051 8.360 8.310 -0.002 0.000 0.480 3 S N 0.912 116.610 115.700 -0.003 0.000 2.552 3 S HA 0.408 4.876 4.470 -0.003 0.000 0.272 3 S C -0.916 173.682 174.600 -0.004 0.000 1.150 3 S CA -0.226 57.972 58.200 -0.003 0.000 0.849 3 S CB 1.235 64.433 63.200 -0.003 0.000 1.113 3 S HN 0.052 8.360 8.310 -0.003 0.000 0.458 4 G N 0.867 109.664 108.800 -0.005 0.000 2.650 4 G HA2 0.106 4.063 3.960 -0.005 0.000 0.310 4 G HA3 0.106 4.062 3.960 -0.005 0.000 0.310 4 G C -1.805 173.091 174.900 -0.007 0.000 1.270 4 G CA -0.182 44.915 45.100 -0.005 0.000 0.810 4 G HN -0.026 8.261 8.290 -0.005 0.000 0.493 5 S N 1.804 117.499 115.700 -0.008 0.000 2.523 5 S HA 0.265 4.729 4.470 -0.009 0.000 0.275 5 S C 0.740 175.334 174.600 -0.010 0.000 1.281 5 S CA -0.052 58.142 58.200 -0.010 0.000 1.050 5 S CB 1.183 64.376 63.200 -0.012 0.000 0.937 5 S HN -0.021 8.284 8.310 -0.008 0.000 0.492 6 S N 7.410 123.104 115.700 -0.010 0.000 2.348 6 S HA -0.029 4.435 4.470 -0.010 0.000 0.219 6 S C 0.684 175.276 174.600 -0.013 0.000 1.033 6 S CA 0.545 58.738 58.200 -0.011 0.000 0.974 6 S CB 0.690 63.884 63.200 -0.010 0.000 0.868 6 S HN 0.345 8.649 8.310 -0.010 0.000 0.459 7 G N 1.949 110.740 108.800 -0.015 0.000 2.720 7 G HA2 -0.054 3.894 3.960 -0.020 0.000 0.207 7 G HA3 -0.054 3.895 3.960 -0.019 0.000 0.207 7 G C 0.394 175.282 174.900 -0.019 0.000 1.068 7 G CA -0.434 44.655 45.100 -0.018 0.000 1.077 7 G HN -0.314 7.968 8.290 -0.014 0.000 0.597 8 T N -0.943 113.600 114.554 -0.017 0.000 2.620 8 T HA -0.275 4.066 4.350 -0.015 0.000 0.267 8 T C 1.285 175.973 174.700 -0.019 0.000 1.044 8 T CA 1.624 63.714 62.100 -0.017 0.000 1.161 8 T CB 0.168 69.027 68.868 -0.015 0.000 0.862 8 T HN -0.186 8.044 8.240 -0.017 0.000 0.438 9 G N 1.892 110.679 108.800 -0.022 0.000 2.684 9 G HA2 -0.096 3.851 3.960 -0.022 0.000 0.255 9 G HA3 -0.096 3.848 3.960 -0.027 0.000 0.255 9 G C -1.856 173.026 174.900 -0.029 0.000 1.219 9 G CA -0.578 44.507 45.100 -0.025 0.000 0.901 9 G HN -0.344 7.932 8.290 -0.022 0.000 0.548 10 E N -0.147 120.032 120.200 -0.035 0.000 2.165 10 E HA 0.130 4.455 4.350 -0.042 0.000 0.266 10 E C -1.261 175.304 176.600 -0.058 0.000 0.889 10 E CA -0.627 55.745 56.400 -0.046 0.000 0.756 10 E CB 1.886 31.554 29.700 -0.052 0.000 1.131 10 E HN 0.171 8.512 8.360 -0.032 0.000 0.411 11 K N 6.956 127.322 120.400 -0.057 0.000 2.432 11 K HA 0.415 4.847 4.320 -0.045 -0.139 0.226 11 K C -0.942 175.604 176.600 -0.090 0.000 1.057 11 K CA -3.130 53.127 56.287 -0.050 0.000 1.034 11 K CB -0.667 31.822 32.500 -0.019 0.000 1.561 11 K HN 0.310 8.531 8.250 -0.049 0.000 0.492 12 P HA -0.084 4.198 4.420 -0.229 0.000 0.234 12 P C -1.340 175.708 177.300 -0.420 0.000 1.167 12 P CA 0.731 63.593 63.100 -0.397 0.000 0.763 12 P CB 0.325 31.632 31.700 -0.655 0.000 0.835 13 Y N -1.586 118.757 120.300 0.072 0.000 2.329 13 Y HA 0.151 4.739 4.550 0.064 0.000 0.328 13 Y C -1.928 174.047 175.900 0.125 0.000 0.992 13 Y CA -2.127 56.026 58.100 0.089 0.000 1.151 13 Y CB 1.234 39.755 38.460 0.102 0.000 1.150 13 Y HN -0.715 7.453 8.280 -0.059 0.076 0.450 14 K N 3.001 123.549 120.400 0.247 0.000 2.267 14 K HA 0.467 5.053 4.320 0.225 -0.131 0.246 14 K C -1.193 175.510 176.600 0.171 0.000 0.954 14 K CA -1.746 54.655 56.287 0.189 0.000 0.824 14 K CB 3.356 35.921 32.500 0.108 0.000 1.167 14 K HN 0.183 8.572 8.250 0.232 0.000 0.431 15 C N 7.683 127.089 119.300 0.178 0.000 2.439 15 C HA 0.352 4.871 4.460 0.098 0.000 0.298 15 C C 0.346 175.365 174.990 0.048 0.000 1.094 15 C CA -1.953 57.148 59.018 0.138 0.000 1.609 15 C CB -1.182 26.729 27.740 0.285 0.000 1.723 15 C HN 0.613 8.959 8.230 0.193 0.000 0.423 16 E N 5.076 125.282 120.200 0.010 0.000 2.187 16 E HA -0.489 3.862 4.350 0.001 0.000 0.199 16 E C 0.308 176.860 176.600 -0.080 0.000 1.004 16 E CA 2.840 59.228 56.400 -0.020 0.000 0.813 16 E CB -0.317 29.373 29.700 -0.017 0.000 0.736 16 E HN 0.446 8.820 8.360 0.023 0.000 0.468 17 K N -3.232 117.056 120.400 -0.187 0.000 2.077 17 K HA -0.206 3.964 4.320 -0.250 0.000 0.213 17 K C 0.756 177.188 176.600 -0.281 0.000 1.051 17 K CA 2.331 58.389 56.287 -0.382 0.000 0.929 17 K CB -0.138 31.763 32.500 -0.999 0.000 0.715 17 K HN 0.276 8.403 8.250 -0.165 0.023 0.451 18 C N -5.855 113.346 119.300 -0.165 0.000 2.341 18 C HA 0.173 4.654 4.460 0.034 0.000 0.372 18 C C 0.951 175.974 174.990 0.055 0.000 1.430 18 C CA -1.183 57.860 59.018 0.043 0.000 2.316 18 C CB 2.428 30.325 27.740 0.261 0.000 2.416 18 C HN -0.458 7.680 8.230 -0.152 0.000 0.583 19 G N 1.623 110.466 108.800 0.071 0.000 2.247 19 G HA2 -0.243 3.743 3.960 0.043 0.000 0.111 19 G HA3 -0.243 3.740 3.960 0.037 0.000 0.111 19 G C -1.625 173.307 174.900 0.054 0.000 1.045 19 G CA -0.188 44.943 45.100 0.052 0.000 0.715 19 G HN 0.399 8.749 8.290 0.099 0.000 0.485 20 K N 0.224 120.678 120.400 0.089 0.000 2.316 20 K HA 0.326 4.625 4.320 -0.036 0.000 0.251 20 K C -0.887 175.724 176.600 0.018 0.000 0.934 20 K CA -2.093 54.199 56.287 0.008 0.000 0.802 20 K CB 2.672 35.152 32.500 -0.033 0.000 1.171 20 K HN -0.635 7.705 8.250 0.149 0.000 0.426 21 G N 1.486 110.213 108.800 -0.122 0.000 2.451 21 G HA2 0.430 4.571 3.960 0.105 0.000 0.303 21 G HA3 0.430 4.352 3.960 -0.063 0.000 0.303 21 G C -1.368 173.374 174.900 -0.263 0.000 1.166 21 G CA -0.374 44.692 45.100 -0.058 0.000 0.884 21 G HN 0.022 8.211 8.290 -0.168 0.000 0.514 22 Y N -0.729 119.600 120.300 0.049 0.000 2.362 22 Y HA -0.021 4.553 4.550 0.040 0.000 0.326 22 Y C -1.495 174.488 175.900 0.138 0.000 1.083 22 Y CA -0.339 57.810 58.100 0.081 0.000 1.073 22 Y CB 3.889 42.404 38.460 0.091 0.000 1.211 22 Y HN 0.231 8.653 8.280 0.236 0.000 0.433 23 N N 2.706 121.527 118.700 0.203 0.000 2.597 23 N HA 0.047 4.836 4.740 0.081 0.000 0.269 23 N C -1.250 174.399 175.510 0.232 0.000 1.204 23 N CA 0.365 53.500 53.050 0.143 0.000 0.947 23 N CB 0.054 38.574 38.487 0.056 0.000 1.258 23 N HN 0.283 8.746 8.380 0.138 0.000 0.508 24 S N -0.335 115.611 115.700 0.409 0.000 2.599 24 S HA 0.106 4.789 4.470 0.356 0.000 0.269 24 S C -0.123 174.694 174.600 0.363 0.000 1.135 24 S CA -0.391 58.040 58.200 0.386 0.000 1.027 24 S CB 2.226 65.611 63.200 0.307 0.000 1.129 24 S HN -0.887 7.635 8.310 0.526 0.104 0.458 25 K N 4.277 124.866 120.400 0.315 0.000 2.281 25 K HA -0.224 3.406 4.320 -1.150 0.000 0.203 25 K C 0.954 177.481 176.600 -0.121 0.000 1.046 25 K CA 2.539 58.635 56.287 -0.318 0.000 0.938 25 K CB -0.258 32.132 32.500 -0.184 0.000 0.737 25 K HN 0.620 9.179 8.250 0.515 0.000 0.458 26 F N 1.072 120.986 119.950 -0.060 0.000 2.220 26 F HA -0.021 4.460 4.527 -0.076 0.000 0.290 26 F C 0.624 176.394 175.800 -0.051 0.000 1.080 26 F CA 2.260 60.230 58.000 -0.050 0.000 1.318 26 F CB -0.258 38.739 39.000 -0.005 0.000 1.063 26 F HN -0.409 8.019 8.300 0.296 0.050 0.498 27 N N -0.115 118.665 118.700 0.133 0.000 2.061 27 N HA -0.337 4.355 4.740 -0.080 0.000 0.193 27 N C 1.947 177.287 175.510 -0.284 0.000 1.030 27 N CA 3.069 56.119 53.050 -0.000 0.000 0.856 27 N CB -0.443 38.206 38.487 0.271 0.000 1.023 27 N HN -0.051 8.567 8.380 0.397 0.000 0.424 28 L N -1.664 119.365 121.223 -0.323 0.000 2.079 28 L HA -0.313 3.448 4.340 -0.965 0.000 0.210 28 L C 1.086 177.746 176.870 -0.351 0.000 1.081 28 L CA 3.627 58.162 54.840 -0.510 0.000 0.752 28 L CB -0.292 41.561 42.059 -0.343 0.000 0.896 28 L HN -0.179 7.967 8.230 -0.140 0.000 0.433 29 D N -1.102 119.089 120.400 -0.349 0.000 2.108 29 D HA -0.374 4.121 4.640 -0.242 0.000 0.190 29 D C 2.268 178.391 176.300 -0.296 0.000 0.995 29 D CA 3.139 56.951 54.000 -0.314 0.000 0.834 29 D CB -0.233 40.349 40.800 -0.362 0.000 0.967 29 D HN -0.755 7.282 8.370 -0.363 0.115 0.446 30 M N -2.621 116.747 119.600 -0.387 0.000 2.144 30 M HA -0.395 3.937 4.480 -0.248 0.000 0.260 30 M C 2.492 178.683 176.300 -0.183 0.000 1.067 30 M CA 3.821 58.954 55.300 -0.279 0.000 1.095 30 M CB 0.130 32.554 32.600 -0.292 0.000 1.365 30 M HN -0.777 7.174 8.290 -0.565 0.000 0.406 31 H N -0.321 118.574 119.070 -0.292 0.000 2.389 31 H HA -0.256 4.186 4.556 -0.189 0.000 0.299 31 H C 2.005 177.220 175.328 -0.188 0.000 1.081 31 H CA 3.229 59.126 56.048 -0.253 0.000 1.345 31 H CB 0.284 29.794 29.762 -0.421 0.000 1.393 31 H HN -0.465 7.599 8.280 -0.191 0.101 0.520 32 Q N -2.351 117.350 119.800 -0.165 0.000 2.234 32 Q HA -0.315 4.024 4.340 -0.002 0.000 0.206 32 Q C 1.141 177.052 176.000 -0.149 0.000 0.980 32 Q CA 2.626 58.364 55.803 -0.107 0.000 0.869 32 Q CB 0.120 28.804 28.738 -0.090 0.000 0.912 32 Q HN 0.056 8.039 8.270 -0.149 0.197 0.436 33 K N -1.696 118.590 120.400 -0.191 0.000 2.968 33 K HA -0.108 4.134 4.320 -0.130 0.000 0.249 33 K C -1.035 175.429 176.600 -0.227 0.000 1.062 33 K CA 0.843 57.029 56.287 -0.169 0.000 1.215 33 K CB -1.259 31.157 32.500 -0.140 0.000 1.097 33 K HN -0.773 7.215 8.250 -0.198 0.143 0.462 34 V N -2.099 117.596 119.914 -0.365 0.000 3.250 34 V HA 0.035 3.965 4.120 -0.317 0.000 0.240 34 V C 0.633 176.443 176.094 -0.473 0.000 1.275 34 V CA 1.022 63.030 62.300 -0.487 0.000 1.206 34 V CB 2.198 33.557 31.823 -0.773 0.000 0.976 34 V HN -0.703 7.134 8.190 -0.376 0.128 0.467 35 H N 0.854 119.820 119.070 -0.173 0.000 2.660 35 H HA 0.151 4.654 4.556 -0.088 0.000 0.310 35 H C 0.568 175.849 175.328 -0.079 0.000 1.080 35 H CA 0.265 56.249 56.048 -0.107 0.000 1.145 35 H CB -0.336 29.369 29.762 -0.095 0.000 1.432 35 H HN -0.673 7.344 8.280 -0.437 0.000 0.542 36 T N 0.682 115.219 114.554 -0.028 0.000 2.770 36 T HA -0.119 4.225 4.350 -0.009 0.000 0.263 36 T C 0.782 175.475 174.700 -0.012 0.000 1.039 36 T CA 1.970 64.056 62.100 -0.023 0.000 1.142 36 T CB 0.080 68.919 68.868 -0.048 0.000 0.868 36 T HN -0.221 7.849 8.240 -0.094 0.114 0.435 37 G N 1.757 110.545 108.800 -0.021 0.000 2.238 37 G HA2 -0.256 3.694 3.960 -0.016 0.000 0.234 37 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.234 37 G C -0.257 174.643 174.900 -0.000 0.000 1.181 37 G CA -0.179 44.914 45.100 -0.012 0.000 0.871 37 G HN -0.055 8.212 8.290 -0.038 0.000 0.490 38 E N 5.001 125.200 120.200 -0.003 0.000 1.802 38 E HA -0.124 4.228 4.350 0.002 0.000 0.265 38 E C 0.266 176.867 176.600 0.002 0.000 1.168 38 E CA -0.056 56.344 56.400 -0.000 0.000 1.033 38 E CB -1.177 28.521 29.700 -0.003 0.000 1.095 38 E HN 0.190 8.546 8.360 -0.006 0.000 0.436 39 R N 4.081 124.585 120.500 0.007 0.000 2.873 39 R HA -0.138 4.207 4.340 0.008 0.000 0.267 39 R C -0.514 175.789 176.300 0.005 0.000 1.009 39 R CA -0.213 55.892 56.100 0.009 0.000 1.152 39 R CB -0.157 30.151 30.300 0.014 0.000 1.047 39 R HN -0.541 7.707 8.270 0.011 0.028 0.470 40 P HA -0.016 4.405 4.420 0.002 0.000 0.239 40 P C -0.925 176.377 177.300 0.003 0.000 1.184 40 P CA 0.361 63.463 63.100 0.003 0.000 0.760 40 P CB 0.457 32.159 31.700 0.003 0.000 0.884 41 S N -0.176 115.527 115.700 0.003 0.000 2.585 41 S HA 0.067 4.538 4.470 0.002 0.000 0.277 41 S C 0.509 175.109 174.600 0.000 0.000 1.241 41 S CA -0.630 57.571 58.200 0.002 0.000 1.041 41 S CB 1.000 64.201 63.200 0.003 0.000 0.987 41 S HN -0.717 7.509 8.310 0.005 0.087 0.512 42 G N 3.574 112.374 108.800 -0.001 0.000 2.491 42 G HA2 0.154 4.113 3.960 -0.002 0.000 0.242 42 G HA3 0.154 4.113 3.960 -0.002 0.000 0.242 42 G C -1.592 173.306 174.900 -0.003 0.000 1.266 42 G CA -1.226 43.873 45.100 -0.002 0.000 0.844 42 G HN 0.159 8.449 8.290 -0.000 0.000 0.571 43 P HA 0.144 4.559 4.420 -0.007 0.000 0.296 43 P C -1.135 176.161 177.300 -0.006 0.000 1.295 43 P CA -0.491 62.606 63.100 -0.006 0.000 0.754 43 P CB 1.238 32.935 31.700 -0.005 0.000 1.311 44 S N -2.397 113.298 115.700 -0.007 0.000 2.769 44 S HA 0.048 4.515 4.470 -0.005 0.000 0.258 44 S C 0.068 174.665 174.600 -0.006 0.000 1.080 44 S CA 0.474 58.670 58.200 -0.007 0.000 0.943 44 S CB 1.108 64.303 63.200 -0.008 0.000 0.893 44 S HN -0.033 8.272 8.310 -0.008 0.000 0.490 45 S N 0.922 116.618 115.700 -0.007 0.000 2.603 45 S HA 0.237 4.704 4.470 -0.004 0.000 0.274 45 S C -0.596 174.000 174.600 -0.006 0.000 1.168 45 S CA 0.696 58.892 58.200 -0.005 0.000 0.963 45 S CB 0.389 63.586 63.200 -0.005 0.000 1.078 45 S HN -0.530 7.776 8.310 -0.008 0.000 0.477 46 G N 0.000 108.797 108.800 -0.005 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 46 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 46 G HN 0.000 8.287 8.290 -0.004 0.000 0.925