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 2ysi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTEE IWVENKTPDG KVYYYNARTR ESAWTKPDGV 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 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 1.214 116.916 115.700 0.005 0.000 2.380 2 S HA -0.160 4.313 4.470 0.005 0.000 0.229 2 S C 0.222 174.825 174.600 0.005 0.000 1.050 2 S CA 1.287 59.490 58.200 0.005 0.000 1.100 2 S CB 0.189 63.391 63.200 0.004 0.000 0.984 2 S HN 0.006 8.319 8.310 0.004 0.000 0.434 3 S N -0.224 115.478 115.700 0.004 0.000 2.745 3 S HA 0.003 4.476 4.470 0.005 0.000 0.292 3 S C -0.046 174.557 174.600 0.005 0.000 1.133 3 S CA -0.561 57.642 58.200 0.004 0.000 0.998 3 S CB 1.084 64.286 63.200 0.004 0.000 1.087 3 S HN -0.575 7.737 8.310 0.004 0.000 0.551 4 G N -0.067 108.735 108.800 0.005 0.000 2.884 4 G HA2 -0.235 3.727 3.960 0.004 0.000 0.261 4 G HA3 -0.235 3.728 3.960 0.005 0.000 0.261 4 G C -1.372 173.532 174.900 0.007 0.000 1.025 4 G CA -0.260 44.844 45.100 0.005 0.000 1.228 4 G HN -0.055 8.238 8.290 0.004 0.000 0.558 5 S N 1.268 116.972 115.700 0.006 0.000 2.482 5 S HA 0.336 4.812 4.470 0.010 0.000 0.303 5 S C 0.342 174.946 174.600 0.007 0.000 1.091 5 S CA -0.813 57.391 58.200 0.008 0.000 1.057 5 S CB 2.740 65.945 63.200 0.008 0.000 1.031 5 S HN -0.278 8.035 8.310 0.005 0.000 0.485 6 S N 5.161 120.866 115.700 0.008 0.000 2.351 6 S HA -0.150 4.322 4.470 0.003 0.000 0.220 6 S C 0.898 175.499 174.600 0.002 0.000 1.035 6 S CA 1.943 60.146 58.200 0.005 0.000 1.031 6 S CB 0.405 63.609 63.200 0.006 0.000 0.928 6 S HN 0.519 8.835 8.310 0.011 0.000 0.433 7 G N 0.533 109.336 108.800 0.004 0.000 2.952 7 G HA2 -0.230 3.733 3.960 0.005 0.000 0.226 7 G HA3 -0.230 3.731 3.960 0.002 0.000 0.226 7 G C -1.589 173.313 174.900 0.003 0.000 1.462 7 G CA -0.525 44.577 45.100 0.003 0.000 1.157 7 G HN -0.003 8.291 8.290 0.007 0.000 0.544 8 T N 2.821 117.375 114.554 0.000 0.000 2.806 8 T HA 0.137 4.490 4.350 0.004 0.000 0.290 8 T C -0.201 174.496 174.700 -0.005 0.000 0.966 8 T CA 0.170 62.270 62.100 0.001 0.000 1.060 8 T CB 0.741 69.610 68.868 0.002 0.000 0.927 8 T HN -0.032 8.207 8.240 -0.001 0.000 0.485 9 E N 4.684 124.883 120.200 -0.003 0.000 2.263 9 E HA 0.165 4.495 4.350 -0.034 0.000 0.264 9 E C -0.812 175.792 176.600 0.007 0.000 0.923 9 E CA -1.239 55.152 56.400 -0.016 0.000 0.802 9 E CB 1.541 31.227 29.700 -0.023 0.000 1.228 9 E HN 0.031 8.395 8.360 0.005 0.000 0.417 10 E N 0.069 120.274 120.200 0.009 0.000 2.494 10 E HA -0.121 4.274 4.350 0.076 0.000 0.262 10 E C 0.261 176.939 176.600 0.131 0.000 1.294 10 E CA 0.408 56.867 56.400 0.097 0.000 1.062 10 E CB 0.402 30.211 29.700 0.182 0.000 0.982 10 E HN 0.144 8.476 8.360 -0.046 0.000 0.495 11 I N -1.219 119.435 120.570 0.140 0.000 3.550 11 I HA -0.089 4.098 4.170 0.028 0.000 0.295 11 I C -0.477 175.637 176.117 -0.006 0.000 1.291 11 I CA 0.360 61.676 61.300 0.025 0.000 1.298 11 I CB -0.262 37.699 38.000 -0.065 0.000 1.026 11 I HN 0.070 8.385 8.210 0.175 0.000 0.491 12 W N -1.908 119.364 121.300 -0.047 0.000 2.183 12 W HA 0.022 4.824 4.660 0.004 -0.139 0.348 12 W C -0.020 176.525 176.519 0.044 0.000 1.257 12 W CA 0.061 57.399 57.345 -0.013 0.000 1.324 12 W CB 0.945 30.367 29.460 -0.063 0.000 1.144 12 W HN -0.670 7.656 8.180 0.433 0.114 0.622 13 V N -0.579 119.565 119.914 0.382 0.000 2.581 13 V HA 0.275 4.514 4.120 0.198 0.000 0.303 13 V C -0.823 175.443 176.094 0.287 0.000 1.041 13 V CA -1.863 60.596 62.300 0.266 0.000 0.907 13 V CB 2.831 34.779 31.823 0.207 0.000 0.994 13 V HN 0.745 9.167 8.190 0.479 0.055 0.442 14 E N 7.000 127.323 120.200 0.204 0.000 2.194 14 E HA 0.057 4.578 4.350 0.285 0.000 0.284 14 E C -1.210 175.349 176.600 -0.069 0.000 1.035 14 E CA -0.173 56.322 56.400 0.159 0.000 0.836 14 E CB 0.622 30.431 29.700 0.182 0.000 1.070 14 E HN 0.393 8.848 8.360 0.157 0.000 0.401 15 N N 6.063 124.573 118.700 -0.317 0.000 2.902 15 N HA 0.356 5.001 4.740 -0.159 0.000 0.268 15 N C -2.375 172.991 175.510 -0.240 0.000 1.450 15 N CA -0.966 51.844 53.050 -0.400 0.000 0.819 15 N CB 4.705 42.745 38.487 -0.745 0.000 1.540 15 N HN 0.404 8.535 8.380 -0.415 0.000 0.545 16 K N 0.543 121.033 120.400 0.151 0.000 2.601 16 K HA 0.434 5.234 4.320 0.487 -0.188 0.249 16 K C -0.363 176.502 176.600 0.443 0.000 0.966 16 K CA -1.020 55.483 56.287 0.360 0.000 0.827 16 K CB 2.117 34.715 32.500 0.164 0.000 1.178 16 K HN 0.209 8.556 8.250 0.162 0.000 0.437 17 T N 4.420 119.227 114.554 0.421 0.000 2.856 17 T HA -0.007 4.369 4.350 0.044 0.000 0.329 17 T C 0.432 175.205 174.700 0.121 0.000 1.094 17 T CA -1.045 61.136 62.100 0.135 0.000 1.112 17 T CB 0.084 68.993 68.868 0.068 0.000 1.009 17 T HN 0.689 9.266 8.240 0.563 0.000 0.550 18 P HA 0.045 4.499 4.420 0.058 0.000 0.244 18 P C -1.211 176.117 177.300 0.046 0.000 1.211 18 P CA 1.130 64.261 63.100 0.051 0.000 0.760 18 P CB -0.280 31.437 31.700 0.028 0.000 0.961 19 D N -1.903 118.532 120.400 0.059 0.000 2.379 19 D HA 0.066 4.726 4.640 0.035 0.000 0.218 19 D C 0.493 176.819 176.300 0.044 0.000 1.006 19 D CA 0.962 54.991 54.000 0.049 0.000 0.893 19 D CB 1.350 42.184 40.800 0.057 0.000 1.019 19 D HN -0.216 8.076 8.370 0.079 0.125 0.503 20 G N -1.864 106.975 108.800 0.065 0.000 2.330 20 G HA2 -0.250 3.741 3.960 0.053 0.000 0.125 20 G HA3 -0.250 3.722 3.960 0.020 0.000 0.125 20 G C -1.300 173.618 174.900 0.030 0.000 1.060 20 G CA -0.227 44.899 45.100 0.044 0.000 0.743 20 G HN -0.594 7.755 8.290 0.098 0.000 0.480 21 K N 0.059 120.518 120.400 0.099 0.000 2.507 21 K HA 0.338 4.609 4.320 -0.081 0.000 0.252 21 K C -1.446 175.344 176.600 0.317 0.000 0.943 21 K CA -1.399 54.918 56.287 0.050 0.000 0.808 21 K CB 3.247 35.662 32.500 -0.143 0.000 1.142 21 K HN -0.762 7.589 8.250 0.168 0.000 0.426 22 V N 5.896 125.908 119.914 0.164 0.000 2.508 22 V HA 0.176 4.617 4.120 0.237 -0.180 0.281 22 V C -0.398 175.896 176.094 0.333 0.000 1.041 22 V CA 0.999 63.408 62.300 0.182 0.000 1.016 22 V CB 0.443 32.255 31.823 -0.019 0.000 0.984 22 V HN 0.481 8.673 8.190 0.002 0.000 0.478 23 Y N 3.629 123.967 120.300 0.064 0.000 2.698 23 Y HA 0.507 5.224 4.550 0.034 -0.147 0.332 23 Y C -2.789 172.949 175.900 -0.270 0.000 1.119 23 Y CA -3.990 54.090 58.100 -0.033 0.000 1.109 23 Y CB 1.972 40.374 38.460 -0.097 0.000 1.308 23 Y HN 0.562 8.796 8.280 0.128 0.123 0.499 24 Y N -3.277 117.122 120.300 0.165 0.000 2.391 24 Y HA 0.908 5.737 4.550 0.055 -0.246 0.341 24 Y C -1.342 174.897 175.900 0.565 0.000 0.965 24 Y CA -2.527 55.686 58.100 0.188 0.000 1.067 24 Y CB 2.923 41.421 38.460 0.065 0.000 1.199 24 Y HN 0.287 8.588 8.280 0.227 0.115 0.450 25 Y N 3.948 124.571 120.300 0.538 0.000 2.335 25 Y HA 0.658 5.680 4.550 0.468 -0.192 0.338 25 Y C -1.816 174.101 175.900 0.028 0.000 0.977 25 Y CA -2.564 55.753 58.100 0.361 0.000 1.114 25 Y CB 2.961 41.513 38.460 0.154 0.000 1.182 25 Y HN 0.692 9.325 8.280 0.589 0.000 0.463 26 N N 7.836 125.756 118.700 -1.300 0.000 2.472 26 N HA 0.058 3.819 4.740 -1.631 0.000 0.277 26 N C -1.173 173.587 175.510 -1.249 0.000 1.081 26 N CA -0.241 51.751 53.050 -1.763 0.000 0.973 26 N CB 2.359 39.444 38.487 -2.337 0.000 1.105 26 N HN -0.070 7.629 8.380 -1.135 0.000 0.470 27 A N 6.115 128.550 122.820 -0.640 0.000 2.178 27 A HA 0.011 4.277 4.320 -0.091 0.000 0.211 27 A C 1.008 178.434 177.584 -0.263 0.000 1.157 27 A CA 1.605 53.491 52.037 -0.252 0.000 0.780 27 A CB -0.002 18.964 19.000 -0.055 0.000 0.828 27 A HN 0.828 8.621 8.150 -0.594 0.000 0.476 28 R N -1.830 118.445 120.500 -0.375 0.000 2.075 28 R HA -0.014 4.221 4.340 -0.174 0.000 0.220 28 R C 1.399 177.551 176.300 -0.246 0.000 1.118 28 R CA 2.142 58.088 56.100 -0.257 0.000 0.986 28 R CB 0.606 30.764 30.300 -0.237 0.000 0.884 28 R HN -0.067 7.947 8.270 -0.544 -0.071 0.439 29 T N -5.144 109.198 114.554 -0.354 0.000 3.037 29 T HA 0.074 4.320 4.350 -0.173 0.000 0.251 29 T C 0.608 175.140 174.700 -0.280 0.000 1.079 29 T CA 0.185 62.127 62.100 -0.264 0.000 1.067 29 T CB 1.235 69.965 68.868 -0.230 0.000 0.948 29 T HN -0.629 7.481 8.240 -0.517 -0.181 0.496 30 R N -2.042 118.175 120.500 -0.472 0.000 3.531 30 R HA -0.292 3.667 4.340 -0.882 -0.148 0.280 30 R C -0.902 175.210 176.300 -0.314 0.000 1.130 30 R CA 1.534 57.376 56.100 -0.432 0.000 0.757 30 R CB -2.754 27.522 30.300 -0.040 0.000 1.218 30 R HN -0.376 7.432 8.270 -0.623 0.088 0.454 31 E N -2.092 117.837 120.200 -0.453 0.000 2.281 31 E HA 0.332 4.670 4.350 -0.021 0.000 0.257 31 E C -1.396 175.220 176.600 0.027 0.000 0.971 31 E CA -1.830 54.495 56.400 -0.124 0.000 0.839 31 E CB 3.571 33.248 29.700 -0.038 0.000 1.238 31 E HN -0.510 7.422 8.360 -0.695 0.011 0.412 32 S N -0.984 114.819 115.700 0.171 0.000 2.561 32 S HA 0.654 5.570 4.470 0.489 -0.153 0.303 32 S C -1.083 173.600 174.600 0.137 0.000 1.110 32 S CA -1.503 56.862 58.200 0.275 0.000 1.034 32 S CB 1.813 65.098 63.200 0.142 0.000 1.010 32 S HN 0.050 8.418 8.310 0.097 0.000 0.482 33 A N 5.416 128.364 122.820 0.212 0.000 2.437 33 A HA 0.468 4.677 4.320 -0.185 0.000 0.293 33 A C -0.309 177.292 177.584 0.029 0.000 1.038 33 A CA -0.194 51.837 52.037 -0.010 0.000 0.708 33 A CB 2.036 21.036 19.000 0.001 0.000 1.251 33 A HN 0.654 9.068 8.150 0.440 0.000 0.409 34 W N 1.772 123.121 121.300 0.082 0.000 2.290 34 W HA -0.352 4.320 4.660 0.021 0.000 0.328 34 W C 0.558 177.074 176.519 -0.006 0.000 1.272 34 W CA 2.115 59.468 57.345 0.014 0.000 1.262 34 W CB -0.054 29.404 29.460 -0.003 0.000 1.151 34 W HN 0.487 8.450 8.180 -0.361 0.000 0.473 35 T N -3.184 111.543 114.554 0.288 0.000 2.952 35 T HA 0.055 4.724 4.350 0.531 0.000 0.286 35 T C -0.582 174.070 174.700 -0.081 0.000 1.024 35 T CA -1.163 61.084 62.100 0.244 0.000 1.029 35 T CB 1.076 70.020 68.868 0.127 0.000 1.094 35 T HN -0.706 7.692 8.240 0.263 0.000 0.515 36 K N 3.560 123.774 120.400 -0.310 0.000 2.143 36 K HA 0.340 3.857 4.320 -1.338 0.000 0.272 36 K C -1.319 175.017 176.600 -0.440 0.000 1.001 36 K CA -1.797 54.002 56.287 -0.812 0.000 0.915 36 K CB -0.022 31.881 32.500 -0.995 0.000 1.047 36 K HN 0.230 8.370 8.250 -0.184 0.000 0.458 37 P HA 0.072 4.434 4.420 -0.096 0.000 0.272 37 P C -1.416 175.840 177.300 -0.073 0.000 1.240 37 P CA -0.305 62.723 63.100 -0.121 0.000 0.791 37 P CB 0.618 32.321 31.700 0.005 0.000 0.978 38 D N -2.043 118.338 120.400 -0.032 0.000 2.326 38 D HA 0.006 4.630 4.640 -0.027 0.000 0.248 38 D C 0.816 177.120 176.300 0.007 0.000 1.001 38 D CA -0.887 53.102 54.000 -0.018 0.000 0.961 38 D CB 1.101 41.889 40.800 -0.020 0.000 1.183 38 D HN -0.186 8.171 8.370 -0.023 0.000 0.502 39 G N 0.851 109.656 108.800 0.009 0.000 2.248 39 G HA2 -0.318 3.648 3.960 0.011 0.000 0.263 39 G HA3 -0.318 3.650 3.960 0.014 0.000 0.263 39 G C -1.137 173.780 174.900 0.028 0.000 1.082 39 G CA 0.326 45.435 45.100 0.015 0.000 0.863 39 G HN 0.386 8.677 8.290 0.002 0.000 0.495 40 V N 0.000 119.936 119.914 0.036 0.000 2.409 40 V HA 0.000 4.152 4.120 0.053 0.000 0.244 40 V CA 0.000 62.331 62.300 0.052 0.000 1.235 40 V CB 0.000 31.880 31.823 0.095 0.000 1.184 40 V HN 0.000 8.208 8.190 0.030 0.000 0.556