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 2ysf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLPE GWEMRFTVDG IPYFVDHNRR TTTYIDPRTG 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 3.937 3.960 -0.039 0.000 0.244 1 G C 0.000 174.866 174.900 -0.056 0.000 0.946 1 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 2 S N 1.850 117.529 115.700 -0.035 0.000 2.544 2 S HA 0.020 4.472 4.470 -0.030 0.000 0.290 2 S C -0.408 174.179 174.600 -0.022 0.000 1.276 2 S CA 0.829 59.013 58.200 -0.026 0.000 1.075 2 S CB 0.438 63.630 63.200 -0.013 0.000 0.849 2 S HN -0.012 8.281 8.310 -0.028 0.000 0.494 3 S N 2.736 118.425 115.700 -0.019 0.000 2.568 3 S HA 0.286 4.759 4.470 0.006 0.000 0.293 3 S C -0.820 173.795 174.600 0.025 0.000 1.089 3 S CA -0.292 57.909 58.200 0.001 0.000 0.945 3 S CB 1.098 64.291 63.200 -0.012 0.000 1.077 3 S HN 0.054 8.351 8.310 -0.022 0.000 0.485 4 G N 1.874 110.698 108.800 0.040 0.000 3.212 4 G HA2 0.281 4.268 3.960 0.044 0.000 0.188 4 G HA3 0.281 4.265 3.960 0.039 0.000 0.188 4 G C -1.574 173.367 174.900 0.069 0.000 1.254 4 G CA -0.384 44.745 45.100 0.047 0.000 0.957 4 G HN 0.062 8.377 8.290 0.042 0.000 0.596 5 S N 0.776 116.514 115.700 0.063 0.000 2.434 5 S HA 0.217 4.746 4.470 0.099 0.000 0.318 5 S C 0.628 175.267 174.600 0.066 0.000 1.062 5 S CA -0.771 57.475 58.200 0.076 0.000 1.116 5 S CB 0.537 63.778 63.200 0.067 0.000 0.977 5 S HN 0.097 8.437 8.310 0.050 0.000 0.480 6 S N 6.663 122.410 115.700 0.080 0.000 2.359 6 S HA -0.151 4.350 4.470 0.051 0.000 0.222 6 S C 0.029 174.652 174.600 0.039 0.000 1.038 6 S CA 1.559 59.796 58.200 0.061 0.000 1.051 6 S CB 0.511 63.758 63.200 0.077 0.000 0.944 6 S HN 0.641 9.014 8.310 0.105 0.000 0.433 7 G N -1.085 107.737 108.800 0.036 0.000 3.487 7 G HA2 -0.118 3.853 3.960 0.019 0.000 0.235 7 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.235 7 G C -1.497 173.393 174.900 -0.018 0.000 3.868 7 G CA -0.319 44.787 45.100 0.010 0.000 0.522 7 G HN -0.253 8.070 8.290 0.055 0.000 0.295 8 L N 2.415 123.641 121.223 0.004 0.000 2.399 8 L HA 0.420 4.679 4.340 -0.134 0.000 0.266 8 L C -1.042 175.827 176.870 -0.002 0.000 1.114 8 L CA -2.391 52.428 54.840 -0.036 0.000 0.804 8 L CB -0.094 41.987 42.059 0.037 0.000 1.146 8 L HN -0.103 8.153 8.230 0.042 0.000 0.451 9 P HA 0.023 4.450 4.420 0.012 0.000 0.275 9 P C -1.012 176.375 177.300 0.146 0.000 1.270 9 P CA -1.002 62.119 63.100 0.035 0.000 0.791 9 P CB 0.615 32.305 31.700 -0.016 0.000 1.089 10 E N -0.563 119.717 120.200 0.133 0.000 2.324 10 E HA -0.244 4.168 4.350 0.103 0.000 0.271 10 E C 0.809 177.513 176.600 0.173 0.000 1.028 10 E CA 1.754 58.228 56.400 0.124 0.000 0.890 10 E CB -0.238 29.508 29.700 0.076 0.000 1.004 10 E HN 0.060 8.480 8.360 0.100 0.000 0.431 11 G N 3.907 112.792 108.800 0.143 0.000 2.345 11 G HA2 -0.356 3.677 3.960 0.123 0.000 0.218 11 G HA3 -0.356 3.620 3.960 0.027 0.000 0.218 11 G C -0.917 174.028 174.900 0.075 0.000 1.058 11 G CA -0.310 44.848 45.100 0.097 0.000 0.632 11 G HN 0.462 8.828 8.290 0.127 0.000 0.508 12 W N 1.249 122.571 121.300 0.037 0.000 2.304 12 W HA -0.025 4.737 4.660 0.000 -0.102 0.313 12 W C -0.626 175.931 176.519 0.064 0.000 1.323 12 W CA 0.940 58.288 57.345 0.005 0.000 1.223 12 W CB 0.243 29.643 29.460 -0.100 0.000 1.237 12 W HN -0.729 7.621 8.180 0.431 0.089 0.535 13 E N 1.892 122.247 120.200 0.259 0.000 2.299 13 E HA 0.270 4.761 4.350 0.235 0.000 0.265 13 E C -1.493 175.246 176.600 0.232 0.000 0.911 13 E CA -2.002 54.524 56.400 0.210 0.000 0.789 13 E CB 4.319 34.089 29.700 0.117 0.000 1.246 13 E HN 0.510 8.865 8.360 0.164 0.103 0.427 14 M N 2.967 122.648 119.600 0.136 0.000 2.227 14 M HA 0.294 4.660 4.480 -0.188 0.000 0.335 14 M C -0.969 175.208 176.300 -0.206 0.000 1.053 14 M CA 0.048 55.324 55.300 -0.040 0.000 0.973 14 M CB 2.371 35.041 32.600 0.117 0.000 1.623 14 M HN 0.446 8.816 8.290 0.134 0.000 0.434 15 R N 2.839 122.986 120.500 -0.588 0.000 2.747 15 R HA 0.363 4.733 4.340 0.050 0.000 0.272 15 R C -2.420 173.631 176.300 -0.414 0.000 1.032 15 R CA -1.332 54.545 56.100 -0.372 0.000 0.896 15 R CB 4.734 34.788 30.300 -0.410 0.000 1.253 15 R HN 0.505 8.188 8.270 -0.978 0.000 0.461 16 F N -2.739 117.334 119.950 0.205 0.000 2.556 16 F HA 0.825 5.891 4.527 0.486 -0.248 0.314 16 F C 1.158 177.140 175.800 0.304 0.000 1.106 16 F CA -1.725 56.474 58.000 0.333 0.000 0.911 16 F CB 3.419 42.489 39.000 0.115 0.000 1.190 16 F HN 0.272 8.866 8.300 0.490 0.000 0.448 17 T N 0.699 115.394 114.554 0.236 0.000 2.748 17 T HA -0.069 4.246 4.350 -0.058 0.000 0.304 17 T C 1.481 176.233 174.700 0.086 0.000 1.041 17 T CA -1.128 60.974 62.100 0.002 0.000 1.033 17 T CB 0.743 69.525 68.868 -0.144 0.000 0.995 17 T HN 0.159 8.526 8.240 0.212 0.000 0.536 18 V N 1.368 121.302 119.914 0.033 0.000 2.313 18 V HA -0.366 3.784 4.120 0.049 0.000 0.253 18 V C 0.545 176.668 176.094 0.048 0.000 1.070 18 V CA 3.089 65.412 62.300 0.039 0.000 1.057 18 V CB 0.151 31.983 31.823 0.014 0.000 0.653 18 V HN 0.235 8.420 8.190 -0.008 0.000 0.450 19 D N -1.664 118.764 120.400 0.047 0.000 2.144 19 D HA -0.087 4.575 4.640 0.037 0.000 0.200 19 D C 0.272 176.623 176.300 0.085 0.000 0.978 19 D CA 0.545 54.576 54.000 0.052 0.000 0.833 19 D CB 0.531 41.357 40.800 0.043 0.000 0.961 19 D HN -0.075 8.307 8.370 0.033 0.008 0.470 20 G N -1.384 107.506 108.800 0.150 0.000 2.327 20 G HA2 -0.370 3.826 3.960 0.327 0.000 0.159 20 G HA3 -0.370 3.677 3.960 0.144 0.000 0.159 20 G C -0.845 174.298 174.900 0.404 0.000 1.056 20 G CA -0.305 44.946 45.100 0.251 0.000 0.751 20 G HN -0.640 7.608 8.290 0.145 0.129 0.488 21 I N 1.108 121.874 120.570 0.327 0.000 2.385 21 I HA 0.415 4.726 4.170 0.234 0.000 0.294 21 I C -2.132 174.011 176.117 0.043 0.000 0.988 21 I CA -4.304 57.134 61.300 0.229 0.000 1.265 21 I CB 1.134 39.231 38.000 0.161 0.000 1.388 21 I HN -0.738 7.681 8.210 0.250 -0.060 0.480 22 P HA 0.020 3.417 4.420 -1.704 0.000 0.268 22 P C -1.831 175.209 177.300 -0.433 0.000 1.282 22 P CA -0.412 62.302 63.100 -0.643 0.000 0.880 22 P CB -1.675 29.890 31.700 -0.225 0.000 0.971 23 Y N 1.669 121.475 120.300 -0.823 0.000 2.553 23 Y HA 0.292 4.604 4.550 -0.397 0.000 0.347 23 Y C -3.208 172.268 175.900 -0.706 0.000 1.019 23 Y CA -2.644 55.116 58.100 -0.566 0.000 1.032 23 Y CB 2.305 40.553 38.460 -0.353 0.000 1.284 23 Y HN 0.020 7.761 8.280 -0.899 0.000 0.466 24 F N -1.355 118.450 119.950 -0.241 0.000 2.507 24 F HA 0.700 5.118 4.527 -0.421 -0.144 0.327 24 F C -0.696 174.967 175.800 -0.229 0.000 1.068 24 F CA -1.830 56.033 58.000 -0.228 0.000 0.965 24 F CB 3.675 42.790 39.000 0.192 0.000 1.192 24 F HN -0.409 7.952 8.300 0.101 0.000 0.476 25 V N 0.327 120.183 119.914 -0.098 0.000 2.540 25 V HA 0.296 4.320 4.120 -0.161 0.000 0.302 25 V C -1.567 174.325 176.094 -0.336 0.000 1.035 25 V CA -1.026 61.149 62.300 -0.208 0.000 0.873 25 V CB 3.273 34.953 31.823 -0.239 0.000 0.992 25 V HN 0.395 8.438 8.190 -0.041 0.123 0.428 26 D N 5.955 126.085 120.400 -0.449 0.000 2.274 26 D HA 0.389 4.957 4.640 -0.511 -0.234 0.239 26 D C 0.220 176.298 176.300 -0.370 0.000 1.104 26 D CA -1.746 51.942 54.000 -0.520 0.000 0.840 26 D CB 2.043 42.427 40.800 -0.694 0.000 1.100 26 D HN -0.133 8.005 8.370 -0.387 0.000 0.477 27 H N 5.680 124.647 119.070 -0.172 0.000 2.384 27 H HA -0.116 4.388 4.556 -0.087 0.000 0.300 27 H C 1.570 176.839 175.328 -0.099 0.000 1.057 27 H CA 3.334 59.321 56.048 -0.102 0.000 1.370 27 H CB 0.728 30.452 29.762 -0.063 0.000 1.417 27 H HN 0.505 8.633 8.280 -0.075 0.106 0.527 28 N N -2.008 116.694 118.700 0.004 0.000 2.109 28 N HA -0.138 4.603 4.740 0.001 0.000 0.188 28 N C 1.203 176.672 175.510 -0.067 0.000 1.034 28 N CA 2.093 55.128 53.050 -0.026 0.000 0.846 28 N CB 0.430 38.900 38.487 -0.028 0.000 1.010 28 N HN -0.498 8.007 8.380 -0.011 -0.132 0.425 29 R N -1.915 118.505 120.500 -0.133 0.000 2.193 29 R HA -0.028 4.257 4.340 -0.092 0.000 0.213 29 R C -0.284 175.939 176.300 -0.129 0.000 1.055 29 R CA -0.379 55.638 56.100 -0.137 0.000 0.995 29 R CB 0.485 30.663 30.300 -0.203 0.000 0.893 29 R HN -0.654 7.790 8.270 -0.188 -0.286 0.459 30 R N -3.125 117.286 120.500 -0.149 0.000 3.336 30 R HA -0.257 4.134 4.340 -0.150 -0.140 0.260 30 R C -0.539 175.681 176.300 -0.133 0.000 1.032 30 R CA 0.713 56.736 56.100 -0.128 0.000 0.693 30 R CB -3.075 27.180 30.300 -0.075 0.000 1.134 30 R HN -0.421 7.625 8.270 -0.172 0.121 0.433 31 T N -1.849 112.597 114.554 -0.181 0.000 2.864 31 T HA 0.280 4.561 4.350 -0.114 0.000 0.289 31 T C -2.101 172.500 174.700 -0.166 0.000 1.082 31 T CA -1.777 60.232 62.100 -0.152 0.000 1.009 31 T CB 2.165 70.950 68.868 -0.139 0.000 1.234 31 T HN -0.796 7.298 8.240 -0.242 0.000 0.526 32 T N -0.379 114.105 114.554 -0.117 0.000 2.886 32 T HA 0.717 5.025 4.350 -0.070 0.000 0.292 32 T C -1.428 173.222 174.700 -0.084 0.000 1.012 32 T CA -1.715 60.334 62.100 -0.085 0.000 0.982 32 T CB 2.393 71.214 68.868 -0.078 0.000 1.018 32 T HN -0.107 8.072 8.240 -0.101 0.000 0.451 33 T N 2.349 116.890 114.554 -0.021 0.000 2.900 33 T HA 0.341 4.660 4.350 -0.051 0.000 0.303 33 T C -1.000 173.740 174.700 0.066 0.000 1.142 33 T CA -1.678 60.440 62.100 0.029 0.000 1.007 33 T CB 1.707 70.679 68.868 0.173 0.000 1.156 33 T HN 0.172 8.440 8.240 0.046 0.000 0.490 34 Y N 2.939 123.345 120.300 0.177 0.000 2.314 34 Y HA -0.022 4.625 4.550 0.160 0.000 0.294 34 Y C 1.029 177.051 175.900 0.203 0.000 1.119 34 Y CA 0.963 59.158 58.100 0.158 0.000 1.179 34 Y CB 0.458 38.970 38.460 0.086 0.000 1.025 34 Y HN 0.058 8.458 8.280 0.201 0.000 0.541 35 I N -0.513 120.258 120.570 0.335 0.000 2.775 35 I HA -0.171 4.124 4.170 0.207 0.000 0.290 35 I C -0.296 175.970 176.117 0.247 0.000 1.203 35 I CA -0.643 60.800 61.300 0.238 0.000 1.433 35 I CB -0.663 37.433 38.000 0.159 0.000 1.354 35 I HN -0.851 7.549 8.210 0.316 0.000 0.579 36 D N 6.472 126.967 120.400 0.158 0.000 2.345 36 D HA 0.162 4.819 4.640 0.028 0.000 0.247 36 D C -0.634 175.431 176.300 -0.392 0.000 1.108 36 D CA -2.277 51.706 54.000 -0.028 0.000 0.894 36 D CB 2.387 43.225 40.800 0.064 0.000 1.203 36 D HN 0.114 8.567 8.370 0.138 0.000 0.430 37 P HA -0.083 3.705 4.420 -1.053 0.000 0.214 37 P C 0.861 177.759 177.300 -0.670 0.000 1.162 37 P CA 1.543 63.956 63.100 -1.145 0.000 0.874 37 P CB 0.750 31.215 31.700 -2.058 0.000 0.784 38 R N -2.314 117.846 120.500 -0.565 0.000 2.082 38 R HA -0.257 3.890 4.340 -0.322 0.000 0.234 38 R C 2.326 178.492 176.300 -0.223 0.000 1.136 38 R CA 2.261 58.161 56.100 -0.333 0.000 0.935 38 R CB -0.212 29.940 30.300 -0.248 0.000 0.842 38 R HN 0.141 8.117 8.270 -0.682 -0.114 0.430 39 T N -1.242 113.205 114.554 -0.178 0.000 2.614 39 T HA -0.196 4.103 4.350 -0.084 0.000 0.263 39 T C 1.060 175.698 174.700 -0.104 0.000 1.055 39 T CA 1.735 63.773 62.100 -0.103 0.000 1.162 39 T CB 0.476 69.314 68.868 -0.051 0.000 0.863 39 T HN -0.471 7.916 8.240 -0.194 -0.264 0.414 40 G N 0.000 108.732 108.800 -0.113 0.000 5.446 40 G HA2 0.000 nan 3.960 nan 0.000 0.244 40 G HA3 0.000 3.904 3.960 -0.094 0.000 0.244 40 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 40 G HN 0.000 8.215 8.290 -0.124 0.000 0.925