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 2em8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KPYKCVECGK GYKRRLDLDF HQRVHTGEKL 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 3.960 3.960 0.000 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.158 115.859 115.700 0.003 0.000 2.525 2 S HA 0.091 4.563 4.470 0.004 0.000 0.242 2 S C -0.204 174.398 174.600 0.003 0.000 1.164 2 S CA 0.069 58.271 58.200 0.004 0.000 1.154 2 S CB 0.528 63.730 63.200 0.004 0.000 0.875 2 S HN 0.115 8.426 8.310 0.002 0.000 0.482 3 S N 1.735 117.436 115.700 0.002 0.000 2.580 3 S HA 0.019 4.490 4.470 0.001 0.000 0.266 3 S C -0.277 174.324 174.600 0.002 0.000 1.354 3 S CA 0.591 58.792 58.200 0.001 0.000 1.008 3 S CB 0.599 63.799 63.200 0.001 0.000 0.898 3 S HN -0.594 7.649 8.310 0.002 0.068 0.555 4 G N 0.716 109.516 108.800 0.001 0.000 2.658 4 G HA2 0.188 4.149 3.960 0.002 0.000 0.292 4 G HA3 0.188 4.149 3.960 0.001 0.000 0.292 4 G C -1.645 173.254 174.900 -0.002 0.000 1.320 4 G CA -0.427 44.673 45.100 0.001 0.000 0.933 4 G HN -0.092 8.198 8.290 -0.000 0.000 0.476 5 S N -0.169 115.529 115.700 -0.003 0.000 2.465 5 S HA 0.074 4.541 4.470 -0.006 0.000 0.280 5 S C 0.316 174.911 174.600 -0.009 0.000 1.232 5 S CA -0.128 58.068 58.200 -0.006 0.000 1.066 5 S CB 0.471 63.667 63.200 -0.008 0.000 0.929 5 S HN 0.097 8.406 8.310 -0.001 0.000 0.494 6 S N 8.210 123.905 115.700 -0.009 0.000 2.670 6 S HA -0.053 4.411 4.470 -0.009 0.000 0.328 6 S C -0.130 174.461 174.600 -0.015 0.000 1.179 6 S CA 0.360 58.554 58.200 -0.010 0.000 1.194 6 S CB -0.203 62.991 63.200 -0.009 0.000 1.359 6 S HN 0.319 8.625 8.310 -0.008 0.000 0.555 7 G N 2.767 111.556 108.800 -0.017 0.000 2.403 7 G HA2 0.114 4.058 3.960 -0.026 0.000 0.259 7 G HA3 0.114 4.058 3.960 -0.027 0.000 0.259 7 G C -0.894 173.992 174.900 -0.023 0.000 1.244 7 G CA -0.171 44.914 45.100 -0.024 0.000 0.849 7 G HN -0.321 7.960 8.290 -0.015 0.000 0.532 8 S N 2.201 117.885 115.700 -0.026 0.000 2.473 8 S HA 0.071 4.529 4.470 -0.021 0.000 0.307 8 S C -0.468 174.115 174.600 -0.028 0.000 1.094 8 S CA -0.169 58.017 58.200 -0.024 0.000 1.070 8 S CB 1.567 64.754 63.200 -0.020 0.000 1.019 8 S HN -0.072 8.220 8.310 -0.030 0.000 0.480 9 G N 2.818 111.603 108.800 -0.025 0.000 3.434 9 G HA2 -0.190 3.757 3.960 -0.022 0.000 0.686 9 G HA3 -0.190 3.753 3.960 -0.029 0.000 0.686 9 G C -1.277 173.606 174.900 -0.028 0.000 1.099 9 G CA -0.612 44.472 45.100 -0.026 0.000 0.931 9 G HN 0.001 8.278 8.290 -0.021 0.000 0.520 10 E N 3.195 123.380 120.200 -0.025 0.000 2.283 10 E HA 0.100 4.434 4.350 -0.026 0.000 0.278 10 E C -0.542 176.041 176.600 -0.028 0.000 1.027 10 E CA -0.288 56.096 56.400 -0.027 0.000 0.843 10 E CB 0.972 30.656 29.700 -0.027 0.000 1.062 10 E HN 0.122 8.469 8.360 -0.023 0.000 0.401 11 K N 5.139 125.524 120.400 -0.026 0.000 2.207 11 K HA 0.337 4.646 4.320 -0.017 0.000 0.255 11 K C -1.340 175.227 176.600 -0.055 0.000 0.941 11 K CA -2.052 54.224 56.287 -0.018 0.000 0.825 11 K CB 0.318 32.829 32.500 0.018 0.000 1.119 11 K HN 0.192 8.428 8.250 -0.024 0.000 0.430 12 P HA -0.070 4.207 4.420 -0.238 0.000 0.216 12 P C -0.790 176.290 177.300 -0.366 0.000 1.153 12 P CA 1.178 64.076 63.100 -0.336 0.000 0.844 12 P CB 0.560 31.903 31.700 -0.595 0.000 0.787 13 Y N -1.164 119.173 120.300 0.062 0.000 2.361 13 Y HA 0.084 4.669 4.550 0.058 0.000 0.332 13 Y C -1.077 174.883 175.900 0.101 0.000 1.101 13 Y CA -0.829 57.318 58.100 0.077 0.000 1.137 13 Y CB 1.443 39.957 38.460 0.090 0.000 1.207 13 Y HN -0.751 7.497 8.280 -0.053 0.000 0.463 14 K N 1.433 121.975 120.400 0.236 0.000 2.513 14 K HA 0.413 5.004 4.320 0.210 -0.145 0.251 14 K C -1.360 175.340 176.600 0.166 0.000 0.939 14 K CA -1.641 54.753 56.287 0.178 0.000 0.793 14 K CB 3.521 36.081 32.500 0.100 0.000 1.241 14 K HN -0.047 8.343 8.250 0.234 0.000 0.431 15 C N 4.371 123.783 119.300 0.187 0.000 2.741 15 C HA 0.007 4.570 4.460 0.171 0.000 0.403 15 C C 1.037 176.079 174.990 0.087 0.000 1.282 15 C CA 0.424 59.547 59.018 0.176 0.000 2.053 15 C CB 1.062 28.982 27.740 0.300 0.000 2.731 15 C HN 0.315 8.561 8.230 0.213 0.112 0.680 16 V N 3.246 123.173 119.914 0.023 0.000 3.523 16 V HA 0.043 4.167 4.120 0.005 0.000 0.255 16 V C 0.291 176.330 176.094 -0.091 0.000 1.226 16 V CA 2.072 64.359 62.300 -0.020 0.000 1.092 16 V CB 0.827 32.637 31.823 -0.022 0.000 0.817 16 V HN 0.348 8.547 8.190 0.015 0.000 0.458 17 E N 0.642 120.701 120.200 -0.234 0.000 2.051 17 E HA -0.118 4.072 4.350 -0.266 0.000 0.189 17 E C 0.696 177.179 176.600 -0.196 0.000 0.979 17 E CA 1.900 58.043 56.400 -0.429 0.000 0.803 17 E CB 0.245 29.119 29.700 -1.377 0.000 0.761 17 E HN 0.066 8.287 8.360 -0.233 0.000 0.451 18 C N -5.385 113.891 119.300 -0.040 0.000 2.563 18 C HA 0.398 4.930 4.460 0.119 0.000 0.346 18 C C 0.589 175.641 174.990 0.103 0.000 1.334 18 C CA -0.090 59.016 59.018 0.147 0.000 1.938 18 C CB 2.287 30.236 27.740 0.349 0.000 2.445 18 C HN -0.327 7.878 8.230 -0.042 0.000 0.541 19 G N 0.657 109.521 108.800 0.107 0.000 2.143 19 G HA2 -0.288 3.946 3.960 0.070 0.000 0.175 19 G HA3 -0.288 3.706 3.960 0.057 0.000 0.175 19 G C -0.330 174.617 174.900 0.079 0.000 1.004 19 G CA -0.334 44.813 45.100 0.078 0.000 0.671 19 G HN 0.019 8.393 8.290 0.139 0.000 0.512 20 K N -0.040 120.423 120.400 0.106 0.000 2.181 20 K HA -0.074 4.243 4.320 -0.004 0.000 0.239 20 K C -0.055 176.581 176.600 0.060 0.000 1.073 20 K CA 0.181 56.491 56.287 0.039 0.000 0.839 20 K CB 0.795 33.284 32.500 -0.018 0.000 1.116 20 K HN -0.777 7.573 8.250 0.165 0.000 0.518 21 G N -2.646 106.127 108.800 -0.045 0.000 2.733 21 G HA2 0.381 4.630 3.960 0.156 0.000 0.289 21 G HA3 0.381 4.329 3.960 -0.020 0.000 0.289 21 G C -2.624 172.205 174.900 -0.119 0.000 1.473 21 G CA -0.048 45.061 45.100 0.016 0.000 1.123 21 G HN -0.108 8.051 8.290 -0.218 0.000 0.544 22 Y N 3.184 123.526 120.300 0.070 0.000 2.376 22 Y HA 0.281 4.857 4.550 0.043 0.000 0.340 22 Y C -0.206 175.792 175.900 0.164 0.000 0.965 22 Y CA -1.389 56.763 58.100 0.086 0.000 1.078 22 Y CB 3.698 42.201 38.460 0.073 0.000 1.193 22 Y HN 0.222 8.752 8.280 0.417 0.000 0.452 23 K N 3.401 123.935 120.400 0.223 0.000 2.103 23 K HA -0.297 4.109 4.320 0.142 0.000 0.207 23 K C 0.035 176.826 176.600 0.319 0.000 1.048 23 K CA 2.463 58.865 56.287 0.192 0.000 0.930 23 K CB 0.285 32.849 32.500 0.106 0.000 0.716 23 K HN 0.520 8.855 8.250 0.142 0.000 0.444 24 R N -1.820 118.860 120.500 0.301 0.000 2.437 24 R HA 0.136 4.690 4.340 0.357 0.000 0.310 24 R C 0.020 176.326 176.300 0.010 0.000 0.955 24 R CA -1.156 55.078 56.100 0.224 0.000 0.851 24 R CB 1.324 31.694 30.300 0.116 0.000 1.161 24 R HN -0.707 7.823 8.270 0.275 -0.094 0.446 25 R N 6.507 126.694 120.500 -0.522 0.000 2.115 25 R HA -0.415 3.402 4.340 -0.871 0.000 0.239 25 R C 1.676 177.781 176.300 -0.324 0.000 1.133 25 R CA 3.546 59.141 56.100 -0.842 0.000 0.935 25 R CB -0.718 28.881 30.300 -1.168 0.000 0.853 25 R HN 0.881 8.826 8.270 -0.540 0.000 0.433 26 L N -2.655 118.448 121.223 -0.201 0.000 2.082 26 L HA -0.370 3.925 4.340 -0.075 0.000 0.223 26 L C 1.289 178.125 176.870 -0.057 0.000 1.086 26 L CA 3.608 58.396 54.840 -0.086 0.000 0.793 26 L CB -1.261 40.776 42.059 -0.037 0.000 0.896 26 L HN 0.193 8.298 8.230 -0.209 0.000 0.441 27 D N -1.901 118.462 120.400 -0.061 0.000 2.092 27 D HA -0.335 4.286 4.640 -0.031 0.000 0.193 27 D C 2.734 178.816 176.300 -0.363 0.000 0.994 27 D CA 3.140 57.094 54.000 -0.077 0.000 0.828 27 D CB -0.592 40.288 40.800 0.134 0.000 0.963 27 D HN -0.460 7.885 8.370 -0.038 0.003 0.450 28 L N -0.196 120.695 121.223 -0.554 0.000 2.017 28 L HA -0.326 3.163 4.340 -1.418 0.000 0.208 28 L C 0.945 177.680 176.870 -0.225 0.000 1.073 28 L CA 3.118 57.548 54.840 -0.684 0.000 0.745 28 L CB -0.156 41.722 42.059 -0.301 0.000 0.894 28 L HN -0.517 7.461 8.230 -0.314 0.064 0.432 29 D N -0.814 119.498 120.400 -0.145 0.000 2.172 29 D HA -0.412 4.182 4.640 -0.077 0.000 0.196 29 D C 1.971 178.245 176.300 -0.043 0.000 0.999 29 D CA 3.024 56.977 54.000 -0.078 0.000 0.856 29 D CB -0.090 40.666 40.800 -0.073 0.000 0.934 29 D HN 0.202 8.352 8.370 -0.183 0.110 0.453 30 F N -3.636 116.236 119.950 -0.128 0.000 2.512 30 F HA -0.112 4.371 4.527 -0.074 0.000 0.296 30 F C 0.504 176.259 175.800 -0.075 0.000 1.110 30 F CA 1.662 59.610 58.000 -0.088 0.000 1.446 30 F CB 0.732 39.691 39.000 -0.069 0.000 1.092 30 F HN -0.740 7.492 8.300 0.093 0.124 0.554 31 H N 0.309 119.370 119.070 -0.016 0.000 2.333 31 H HA -0.314 4.285 4.556 0.073 0.000 0.302 31 H C 1.911 177.243 175.328 0.005 0.000 1.075 31 H CA 3.162 59.193 56.048 -0.028 0.000 1.348 31 H CB 0.534 30.172 29.762 -0.207 0.000 1.393 31 H HN -0.073 8.049 8.280 0.035 0.179 0.509 32 Q N -1.159 118.523 119.800 -0.197 0.000 2.344 32 Q HA -0.431 3.876 4.340 -0.055 0.000 0.212 32 Q C 2.110 178.007 176.000 -0.172 0.000 0.991 32 Q CA 3.394 59.115 55.803 -0.137 0.000 0.897 32 Q CB -0.452 28.268 28.738 -0.029 0.000 0.915 32 Q HN -0.032 8.234 8.270 -0.007 0.000 0.438 33 R N -1.445 118.924 120.500 -0.218 0.000 2.103 33 R HA -0.337 3.887 4.340 -0.193 0.000 0.242 33 R C 2.527 178.714 176.300 -0.190 0.000 1.142 33 R CA 3.194 59.163 56.100 -0.218 0.000 0.960 33 R CB -0.297 29.819 30.300 -0.306 0.000 0.858 33 R HN -0.645 7.333 8.270 -0.214 0.164 0.439 34 V N -5.145 114.614 119.914 -0.259 0.000 2.469 34 V HA -0.454 3.564 4.120 -0.171 0.000 0.251 34 V C 1.325 177.245 176.094 -0.291 0.000 1.064 34 V CA 3.589 65.724 62.300 -0.275 0.000 1.066 34 V CB -0.171 31.444 31.823 -0.346 0.000 0.667 34 V HN 0.099 8.003 8.190 -0.307 0.102 0.461 35 H N -2.586 116.374 119.070 -0.183 0.000 2.436 35 H HA -0.041 4.465 4.556 -0.083 0.000 0.294 35 H C 1.855 177.130 175.328 -0.088 0.000 1.048 35 H CA 2.457 58.434 56.048 -0.118 0.000 1.353 35 H CB 0.210 29.899 29.762 -0.120 0.000 1.414 35 H HN -0.215 7.745 8.280 -0.284 0.150 0.536 36 T N -2.741 111.815 114.554 0.003 0.000 2.732 36 T HA -0.130 4.216 4.350 -0.006 0.000 0.261 36 T C 0.920 175.599 174.700 -0.035 0.000 1.040 36 T CA 1.759 63.845 62.100 -0.024 0.000 1.145 36 T CB 1.585 70.418 68.868 -0.058 0.000 0.866 36 T HN -0.371 7.743 8.240 -0.035 0.105 0.427 37 G N 2.358 111.124 108.800 -0.057 0.000 2.308 37 G HA2 -0.045 3.889 3.960 -0.043 0.000 0.288 37 G HA3 -0.045 3.890 3.960 -0.040 0.000 0.288 37 G C -2.381 172.484 174.900 -0.058 0.000 1.722 37 G CA 0.429 45.499 45.100 -0.049 0.000 0.924 37 G HN -0.324 7.920 8.290 -0.078 0.000 0.732 38 E N 1.644 121.816 120.200 -0.047 0.000 2.311 38 E HA 0.135 4.460 4.350 -0.041 0.000 0.281 38 E C -0.688 175.897 176.600 -0.025 0.000 0.905 38 E CA -0.160 56.217 56.400 -0.039 0.000 0.778 38 E CB 2.816 32.491 29.700 -0.042 0.000 1.240 38 E HN 0.157 8.492 8.360 -0.041 0.000 0.410 39 K N 3.291 123.680 120.400 -0.018 0.000 2.268 39 K HA 0.269 4.582 4.320 -0.012 0.000 0.276 39 K C -0.771 175.825 176.600 -0.005 0.000 1.080 39 K CA 0.037 56.317 56.287 -0.011 0.000 0.910 39 K CB 0.057 32.550 32.500 -0.011 0.000 1.163 39 K HN 0.429 8.667 8.250 -0.020 0.000 0.465 40 L N 3.423 124.644 121.223 -0.004 0.000 2.614 40 L HA 0.080 4.422 4.340 0.003 0.000 0.185 40 L C 0.357 177.228 176.870 0.001 0.000 1.098 40 L CA 0.479 55.320 54.840 0.001 0.000 0.852 40 L CB 0.512 42.573 42.059 0.003 0.000 1.213 40 L HN 0.334 8.561 8.230 -0.006 0.000 0.491 41 S N -1.558 114.142 115.700 -0.000 0.000 2.580 41 S HA -0.157 4.314 4.470 0.001 0.000 0.261 41 S C 0.202 174.802 174.600 -0.000 0.000 1.366 41 S CA 0.462 58.662 58.200 0.000 0.000 0.996 41 S CB 0.376 63.576 63.200 -0.000 0.000 0.902 41 S HN -0.364 7.945 8.310 -0.001 0.000 0.566 42 G N 0.434 109.234 108.800 0.000 0.000 4.314 42 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.166 42 G HA3 -0.072 3.888 3.960 0.000 0.000 0.166 42 G C -2.433 172.467 174.900 0.000 0.000 1.213 42 G CA 0.122 45.222 45.100 -0.000 0.000 1.027 42 G HN 0.222 8.513 8.290 0.001 0.000 0.352 43 P HA 0.199 4.619 4.420 0.001 0.000 0.271 43 P C -0.888 176.413 177.300 0.001 0.000 1.216 43 P CA -0.251 62.849 63.100 0.001 0.000 0.771 43 P CB 0.552 32.252 31.700 0.001 0.000 0.864 44 S N 2.474 118.174 115.700 0.001 0.000 2.545 44 S HA 0.036 4.507 4.470 0.001 0.000 0.275 44 S C 0.809 175.409 174.600 0.001 0.000 1.299 44 S CA -0.434 57.767 58.200 0.001 0.000 1.048 44 S CB 0.923 64.124 63.200 0.001 0.000 0.938 44 S HN -0.080 8.230 8.310 0.001 0.000 0.496 45 S N 3.684 119.385 115.700 0.001 0.000 2.560 45 S HA -0.082 4.389 4.470 0.002 0.000 0.276 45 S C 0.629 175.230 174.600 0.001 0.000 1.350 45 S CA 0.305 58.506 58.200 0.002 0.000 1.024 45 S CB 0.610 63.811 63.200 0.002 0.000 0.864 45 S HN 0.268 8.579 8.310 0.001 0.000 0.536 46 G N 0.000 108.801 108.800 0.001 0.000 5.446 46 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 46 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 46 G CA 0.000 45.101 45.100 0.001 0.000 0.502 46 G HN 0.000 8.291 8.290 0.002 0.000 0.925