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 2ysh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLPP GWQSYLSPQG RRYYVNTTTN ETTWERPSSS 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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.885 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 S N 0.543 116.233 115.700 -0.017 0.000 2.528 2 S HA 0.076 4.533 4.470 -0.021 0.000 0.277 2 S C -0.510 174.083 174.600 -0.011 0.000 1.297 2 S CA 0.375 58.566 58.200 -0.014 0.000 1.052 2 S CB 0.574 63.772 63.200 -0.004 0.000 0.917 2 S HN -0.014 8.288 8.310 -0.013 0.000 0.492 3 S N 4.064 119.756 115.700 -0.013 0.000 2.750 3 S HA 0.185 4.654 4.470 -0.002 0.000 0.276 3 S C -1.321 173.281 174.600 0.003 0.000 1.165 3 S CA 0.037 58.233 58.200 -0.007 0.000 1.047 3 S CB 1.674 64.864 63.200 -0.016 0.000 1.056 3 S HN 0.214 8.513 8.310 -0.019 0.000 0.481 4 G N 1.823 110.633 108.800 0.018 0.000 2.933 4 G HA2 0.156 4.136 3.960 0.033 0.000 0.203 4 G HA3 0.156 4.143 3.960 0.046 0.000 0.203 4 G C -2.067 172.863 174.900 0.050 0.000 1.170 4 G CA -0.042 45.080 45.100 0.037 0.000 0.880 4 G HN -0.011 8.288 8.290 0.016 0.000 0.573 5 S N 0.444 116.198 115.700 0.091 0.000 2.756 5 S HA 0.315 4.805 4.470 0.032 0.000 0.303 5 S C 0.517 175.153 174.600 0.059 0.000 1.135 5 S CA -0.713 57.527 58.200 0.068 0.000 1.066 5 S CB 0.700 63.943 63.200 0.072 0.000 1.008 5 S HN 0.078 8.470 8.310 0.136 0.000 0.482 6 S N 7.194 122.910 115.700 0.026 0.000 2.380 6 S HA -0.243 4.243 4.470 0.027 0.000 0.229 6 S C 0.301 174.901 174.600 -0.000 0.000 1.050 6 S CA 2.227 60.437 58.200 0.016 0.000 1.100 6 S CB 0.186 63.388 63.200 0.003 0.000 0.984 6 S HN 0.490 8.810 8.310 0.018 0.000 0.434 7 G N -2.537 106.248 108.800 -0.025 0.000 2.600 7 G HA2 0.305 4.229 3.960 -0.059 0.000 0.303 7 G HA3 0.305 4.236 3.960 -0.048 0.000 0.303 7 G C -2.688 172.151 174.900 -0.100 0.000 1.253 7 G CA -0.776 44.291 45.100 -0.056 0.000 0.974 7 G HN -0.125 8.151 8.290 -0.023 0.000 0.483 8 L N -0.733 120.406 121.223 -0.140 0.000 2.354 8 L HA 0.420 4.636 4.340 -0.207 0.000 0.264 8 L C -1.542 175.262 176.870 -0.110 0.000 1.008 8 L CA -2.699 52.025 54.840 -0.193 0.000 0.819 8 L CB 1.263 43.123 42.059 -0.332 0.000 1.339 8 L HN 0.031 8.189 8.230 -0.121 0.000 0.420 9 P HA 0.241 4.656 4.420 -0.008 0.000 0.272 9 P C -2.115 175.217 177.300 0.053 0.000 1.230 9 P CA -1.713 61.390 63.100 0.006 0.000 0.788 9 P CB -0.554 31.177 31.700 0.051 0.000 0.949 10 P HA -0.078 4.348 4.420 0.009 0.000 0.266 10 P C -0.965 176.363 177.300 0.047 0.000 1.419 10 P CA 0.303 63.420 63.100 0.028 0.000 1.112 10 P CB -1.111 30.596 31.700 0.011 0.000 1.438 11 G N 1.034 109.869 108.800 0.058 0.000 3.751 11 G HA2 -0.091 3.852 3.960 -0.028 0.000 0.216 11 G HA3 -0.091 3.881 3.960 0.019 0.000 0.216 11 G C -1.173 173.706 174.900 -0.035 0.000 0.911 11 G CA 0.289 45.395 45.100 0.011 0.000 0.869 11 G HN -0.080 8.246 8.290 0.060 0.000 0.462 12 W N 0.198 121.436 121.300 -0.103 0.000 2.251 12 W HA 0.000 4.611 4.660 -0.082 0.000 0.329 12 W C -0.311 176.082 176.519 -0.209 0.000 1.234 12 W CA 0.669 57.935 57.345 -0.131 0.000 1.228 12 W CB 0.540 29.910 29.460 -0.151 0.000 1.135 12 W HN -0.713 7.660 8.180 0.321 0.000 0.576 13 Q N 1.790 121.569 119.800 -0.036 0.000 2.226 13 Q HA 0.363 4.540 4.340 -0.271 0.000 0.256 13 Q C -0.947 174.795 176.000 -0.430 0.000 0.962 13 Q CA -0.919 54.700 55.803 -0.306 0.000 0.887 13 Q CB 2.866 31.335 28.738 -0.449 0.000 1.282 13 Q HN -0.007 8.270 8.270 0.010 0.000 0.449 14 S N -0.068 115.286 115.700 -0.576 0.000 2.530 14 S HA 0.296 4.708 4.470 -0.096 0.000 0.322 14 S C -1.105 173.175 174.600 -0.533 0.000 1.085 14 S CA -0.633 57.345 58.200 -0.370 0.000 1.096 14 S CB 0.930 64.005 63.200 -0.208 0.000 0.988 14 S HN 0.016 7.990 8.310 -0.560 0.000 0.466 15 Y N 3.756 123.921 120.300 -0.225 0.000 2.650 15 Y HA 0.253 4.678 4.550 -0.208 0.000 0.331 15 Y C -1.432 174.178 175.900 -0.483 0.000 1.082 15 Y CA -1.809 56.042 58.100 -0.416 0.000 1.171 15 Y CB 3.557 41.637 38.460 -0.633 0.000 1.326 15 Y HN 0.670 8.761 8.280 -0.314 0.000 0.513 16 L N -1.736 119.447 121.223 -0.067 0.000 2.381 16 L HA 0.344 4.831 4.340 0.101 -0.086 0.268 16 L C -0.512 176.579 176.870 0.369 0.000 0.997 16 L CA -1.514 53.391 54.840 0.107 0.000 0.818 16 L CB 3.665 45.790 42.059 0.111 0.000 1.310 16 L HN 0.057 8.323 8.230 0.059 0.000 0.416 17 S N 2.526 118.510 115.700 0.473 0.000 2.584 17 S HA 0.184 4.902 4.470 0.413 0.000 0.270 17 S C 0.648 175.370 174.600 0.203 0.000 1.346 17 S CA -1.265 57.151 58.200 0.359 0.000 1.018 17 S CB 0.522 63.884 63.200 0.269 0.000 0.899 17 S HN 0.619 9.057 8.310 0.427 0.129 0.542 18 P HA 0.074 4.546 4.420 0.087 0.000 0.244 18 P C -0.854 176.492 177.300 0.076 0.000 1.211 18 P CA 1.079 64.230 63.100 0.086 0.000 0.760 18 P CB -0.394 31.338 31.700 0.053 0.000 0.961 19 Q N -3.594 116.261 119.800 0.092 0.000 2.322 19 Q HA 0.097 4.472 4.340 0.059 0.000 0.250 19 Q C 0.653 176.701 176.000 0.080 0.000 0.853 19 Q CA 0.248 56.096 55.803 0.076 0.000 0.951 19 Q CB 2.209 30.990 28.738 0.073 0.000 1.114 19 Q HN -0.239 7.980 8.270 0.120 0.124 0.523 20 G N -1.289 107.574 108.800 0.106 0.000 2.705 20 G HA2 -0.219 3.796 3.960 0.092 0.000 0.193 20 G HA3 -0.219 3.788 3.960 0.078 0.000 0.193 20 G C -0.183 174.791 174.900 0.124 0.000 1.015 20 G CA -0.404 44.755 45.100 0.098 0.000 0.743 20 G HN -0.349 7.905 8.290 0.131 0.114 0.476 21 R N 1.330 121.925 120.500 0.158 0.000 2.944 21 R HA -0.128 4.301 4.340 0.149 0.000 0.279 21 R C -1.140 175.308 176.300 0.246 0.000 1.048 21 R CA -0.184 56.037 56.100 0.202 0.000 1.196 21 R CB 0.766 31.231 30.300 0.274 0.000 1.134 21 R HN -0.330 8.032 8.270 0.153 0.000 0.525 22 R N 0.604 121.248 120.500 0.241 0.000 2.534 22 R HA 0.158 4.702 4.340 0.170 -0.102 0.301 22 R C -1.682 174.718 176.300 0.166 0.000 0.961 22 R CA -1.024 55.182 56.100 0.177 0.000 0.871 22 R CB 2.348 32.711 30.300 0.104 0.000 1.170 22 R HN 0.138 8.545 8.270 0.229 0.000 0.446 23 Y N 1.668 121.936 120.300 -0.053 0.000 2.644 23 Y HA 0.386 4.744 4.550 -0.461 -0.085 0.338 23 Y C -3.204 172.658 175.900 -0.063 0.000 1.119 23 Y CA -2.703 55.237 58.100 -0.266 0.000 1.060 23 Y CB 1.615 39.821 38.460 -0.424 0.000 1.294 23 Y HN 0.432 8.629 8.280 -0.138 0.000 0.472 24 Y N -4.106 116.256 120.300 0.104 0.000 2.549 24 Y HA 0.480 5.084 4.550 -0.071 -0.097 0.339 24 Y C -1.022 175.078 175.900 0.333 0.000 1.053 24 Y CA -3.154 55.012 58.100 0.111 0.000 1.105 24 Y CB 2.898 41.441 38.460 0.139 0.000 1.258 24 Y HN -0.374 7.870 8.280 -0.060 0.000 0.478 25 V N -1.602 118.639 119.914 0.545 0.000 2.817 25 V HA 0.284 4.827 4.120 0.438 -0.159 0.303 25 V C -1.601 174.584 176.094 0.152 0.000 1.151 25 V CA -0.968 61.591 62.300 0.432 0.000 0.929 25 V CB 3.977 36.073 31.823 0.454 0.000 1.030 25 V HN -0.252 8.198 8.190 0.433 0.000 0.427 26 N N 4.851 123.423 118.700 -0.215 0.000 2.529 26 N HA 0.193 4.440 4.740 -0.822 0.000 0.278 26 N C 0.893 176.240 175.510 -0.271 0.000 1.146 26 N CA -0.306 52.356 53.050 -0.646 0.000 0.980 26 N CB 2.382 40.244 38.487 -1.043 0.000 1.124 26 N HN 0.004 8.337 8.380 -0.079 0.000 0.458 27 T N 1.894 116.295 114.554 -0.254 0.000 3.010 27 T HA 0.143 4.451 4.350 -0.070 0.000 0.252 27 T C 1.160 175.780 174.700 -0.133 0.000 1.047 27 T CA 2.418 64.443 62.100 -0.126 0.000 1.140 27 T CB 0.378 69.196 68.868 -0.083 0.000 0.885 27 T HN 0.624 8.651 8.240 -0.356 0.000 0.464 28 T N 3.399 117.844 114.554 -0.182 0.000 2.706 28 T HA -0.100 4.192 4.350 -0.097 0.000 0.255 28 T C 1.475 176.103 174.700 -0.121 0.000 1.048 28 T CA 2.923 64.942 62.100 -0.135 0.000 1.153 28 T CB 0.375 69.161 68.868 -0.137 0.000 0.865 28 T HN 0.086 8.324 8.240 -0.256 -0.151 0.414 29 T N -1.426 113.031 114.554 -0.162 0.000 2.995 29 T HA -0.150 4.160 4.350 -0.067 0.000 0.269 29 T C 0.004 174.654 174.700 -0.083 0.000 1.091 29 T CA 1.655 63.692 62.100 -0.105 0.000 1.128 29 T CB 0.460 69.270 68.868 -0.097 0.000 0.891 29 T HN -0.114 8.310 8.240 -0.243 -0.330 0.492 30 N N -0.052 118.580 118.700 -0.114 0.000 2.727 30 N HA -0.464 4.462 4.740 -0.070 -0.228 0.251 30 N C -1.837 173.656 175.510 -0.027 0.000 1.040 30 N CA 1.754 54.764 53.050 -0.066 0.000 0.712 30 N CB -1.311 37.151 38.487 -0.043 0.000 0.912 30 N HN -0.400 7.994 8.380 -0.170 -0.116 0.545 31 E N -1.505 118.683 120.200 -0.021 0.000 2.187 31 E HA 0.199 4.579 4.350 0.049 0.000 0.268 31 E C -0.906 175.774 176.600 0.133 0.000 0.896 31 E CA -1.095 55.344 56.400 0.065 0.000 0.766 31 E CB 3.479 33.252 29.700 0.122 0.000 1.142 31 E HN -0.572 7.730 8.360 -0.096 0.000 0.408 32 T N 6.639 121.252 114.554 0.098 0.000 2.856 32 T HA 0.232 4.670 4.350 0.146 0.000 0.292 32 T C -0.494 174.248 174.700 0.071 0.000 0.980 32 T CA 0.504 62.648 62.100 0.073 0.000 1.091 32 T CB 0.644 69.478 68.868 -0.058 0.000 0.936 32 T HN 0.230 8.507 8.240 0.063 0.000 0.503 33 T N 4.540 119.136 114.554 0.070 0.000 2.804 33 T HA 0.387 4.761 4.350 0.040 0.000 0.290 33 T C -1.796 172.800 174.700 -0.173 0.000 1.099 33 T CA -1.941 60.181 62.100 0.037 0.000 1.011 33 T CB 2.010 70.981 68.868 0.172 0.000 1.291 33 T HN 0.117 8.439 8.240 0.137 0.000 0.523 34 W N 1.419 122.728 121.300 0.015 0.000 2.336 34 W HA 0.077 4.713 4.660 -0.039 0.000 0.315 34 W C -1.274 175.099 176.519 -0.243 0.000 1.016 34 W CA -1.092 56.207 57.345 -0.076 0.000 1.318 34 W CB 1.220 30.649 29.460 -0.051 0.000 1.247 34 W HN 0.332 8.634 8.180 0.203 0.000 0.414 35 E N 0.387 120.327 120.200 -0.434 0.000 2.257 35 E HA -0.457 2.206 4.350 -2.812 0.000 0.224 35 E C -2.159 174.308 176.600 -0.221 0.000 1.286 35 E CA 1.294 57.117 56.400 -0.963 0.000 0.716 35 E CB -0.527 29.002 29.700 -0.286 0.000 1.159 35 E HN 0.495 8.572 8.360 -0.471 0.000 0.367 36 R N -3.932 116.592 120.500 0.039 0.000 2.879 36 R HA 0.225 4.686 4.340 0.203 0.000 0.291 36 R C -3.082 173.169 176.300 -0.082 0.000 1.246 36 R CA -2.235 53.946 56.100 0.134 0.000 1.083 36 R CB 2.317 32.637 30.300 0.034 0.000 1.274 36 R HN -0.316 7.892 8.270 -0.080 0.013 0.393 37 P HA 0.072 3.044 4.420 -2.413 0.000 0.266 37 P C -0.950 175.488 177.300 -1.436 0.000 1.419 37 P CA -0.348 61.664 63.100 -1.813 0.000 1.112 37 P CB 0.196 30.652 31.700 -2.074 0.000 1.438 38 S N 4.226 119.458 115.700 -0.779 0.000 3.355 38 S HA -0.162 4.220 4.470 -0.146 0.000 0.293 38 S C -0.097 174.638 174.600 0.225 0.000 1.197 38 S CA 0.128 58.253 58.200 -0.125 0.000 1.117 38 S CB -0.705 62.548 63.200 0.089 0.000 1.587 38 S HN -0.208 7.724 8.310 -0.629 0.000 0.536 39 S N 4.356 120.134 115.700 0.131 0.000 2.563 39 S HA -0.034 4.900 4.470 0.773 0.000 0.284 39 S C -0.689 174.060 174.600 0.249 0.000 1.331 39 S CA 1.091 59.518 58.200 0.379 0.000 1.047 39 S CB 0.821 64.154 63.200 0.221 0.000 0.859 39 S HN -0.284 7.924 8.310 -0.128 0.025 0.514 40 S N 0.000 115.837 115.700 0.228 0.000 2.498 40 S HA 0.000 4.538 4.470 0.113 0.000 0.327 40 S CA 0.000 58.281 58.200 0.135 0.000 1.107 40 S CB 0.000 63.277 63.200 0.128 0.000 0.593 40 S HN 0.000 8.468 8.310 0.263 0.000 0.517