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 2em9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYNCKECGK SFRWASCLLK HQRVHSGEKP 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 0.264 115.961 115.700 -0.005 0.000 2.412 2 S HA -0.209 4.258 4.470 -0.005 0.000 0.223 2 S C 0.746 175.343 174.600 -0.005 0.000 1.048 2 S CA 0.269 58.466 58.200 -0.005 0.000 0.954 2 S CB 0.403 63.599 63.200 -0.006 0.000 0.840 2 S HN -0.223 8.084 8.310 -0.006 0.000 0.503 3 S N 0.799 116.496 115.700 -0.006 0.000 3.749 3 S HA -0.108 4.359 4.470 -0.006 0.000 0.348 3 S C -0.987 173.610 174.600 -0.006 0.000 1.045 3 S CA 0.096 58.292 58.200 -0.005 0.000 1.051 3 S CB -1.034 62.164 63.200 -0.005 0.000 0.898 3 S HN -0.114 8.193 8.310 -0.006 0.000 0.472 4 G N 0.017 108.814 108.800 -0.006 0.000 2.873 4 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.507 4 G HA3 -0.109 3.847 3.960 -0.006 0.000 0.507 4 G C -2.532 172.364 174.900 -0.007 0.000 1.440 4 G CA 0.091 45.187 45.100 -0.007 0.000 1.016 4 G HN -0.270 8.016 8.290 -0.007 0.000 0.615 5 S N 1.480 117.175 115.700 -0.008 0.000 2.611 5 S HA 0.252 4.717 4.470 -0.008 0.000 0.268 5 S C -1.340 173.254 174.600 -0.010 0.000 1.156 5 S CA -0.802 57.393 58.200 -0.008 0.000 0.817 5 S CB 1.797 64.992 63.200 -0.009 0.000 1.122 5 S HN -0.317 7.987 8.310 -0.008 0.000 0.466 6 S N 0.834 116.528 115.700 -0.010 0.000 2.525 6 S HA 0.167 4.630 4.470 -0.011 0.000 0.278 6 S C 0.241 174.834 174.600 -0.012 0.000 1.234 6 S CA 0.020 58.214 58.200 -0.011 0.000 1.058 6 S CB -0.100 63.094 63.200 -0.010 0.000 0.983 6 S HN 0.186 8.491 8.310 -0.009 0.000 0.495 7 G N 5.424 114.215 108.800 -0.014 0.000 2.767 7 G HA2 -0.104 3.846 3.960 -0.017 0.000 0.228 7 G HA3 -0.104 3.847 3.960 -0.016 0.000 0.228 7 G C -0.770 174.119 174.900 -0.019 0.000 1.271 7 G CA -0.165 44.925 45.100 -0.016 0.000 1.029 7 G HN 0.347 8.628 8.290 -0.014 0.000 0.543 8 T N 4.382 118.925 114.554 -0.019 0.000 3.176 8 T HA 0.076 4.414 4.350 -0.020 0.000 0.301 8 T C -0.057 174.628 174.700 -0.025 0.000 1.115 8 T CA 0.863 62.950 62.100 -0.021 0.000 1.027 8 T CB -0.114 68.742 68.868 -0.019 0.000 1.063 8 T HN -0.139 8.090 8.240 -0.018 0.000 0.669 9 G N 4.493 113.276 108.800 -0.028 0.000 2.544 9 G HA2 0.336 4.275 3.960 -0.035 0.000 0.313 9 G HA3 0.336 4.276 3.960 -0.034 0.000 0.313 9 G C -1.723 173.155 174.900 -0.036 0.000 1.316 9 G CA 0.153 45.233 45.100 -0.034 0.000 0.944 9 G HN -0.145 8.130 8.290 -0.026 0.000 0.489 10 E N 1.711 121.888 120.200 -0.040 0.000 2.321 10 E HA 0.161 4.488 4.350 -0.038 0.000 0.278 10 E C -0.439 176.135 176.600 -0.044 0.000 0.902 10 E CA -0.832 55.545 56.400 -0.038 0.000 0.758 10 E CB 1.378 31.059 29.700 -0.032 0.000 1.213 10 E HN 0.028 8.362 8.360 -0.043 0.000 0.426 11 K N 4.831 125.211 120.400 -0.033 0.000 2.355 11 K HA 0.023 4.318 4.320 -0.043 0.000 0.270 11 K C -0.522 176.060 176.600 -0.030 0.000 1.003 11 K CA -0.968 55.309 56.287 -0.018 0.000 0.957 11 K CB -0.136 32.383 32.500 0.031 0.000 0.939 11 K HN 0.199 8.430 8.250 -0.031 0.000 0.482 12 P HA -0.083 4.229 4.420 -0.180 0.000 0.217 12 P C -0.706 176.442 177.300 -0.252 0.000 1.151 12 P CA 1.077 64.028 63.100 -0.247 0.000 0.828 12 P CB 0.612 32.035 31.700 -0.463 0.000 0.788 13 Y N -0.818 119.525 120.300 0.071 0.000 2.336 13 Y HA -0.091 4.517 4.550 0.098 0.000 0.335 13 Y C -1.617 174.393 175.900 0.183 0.000 1.046 13 Y CA -0.151 58.026 58.100 0.128 0.000 1.198 13 Y CB 0.274 38.837 38.460 0.171 0.000 1.182 13 Y HN -0.728 7.626 8.280 0.122 0.000 0.502 14 N N 1.159 120.033 118.700 0.291 0.000 2.519 14 N HA 0.153 5.221 4.740 0.328 -0.131 0.291 14 N C -1.316 174.335 175.510 0.236 0.000 1.107 14 N CA -1.059 52.142 53.050 0.252 0.000 0.904 14 N CB 1.350 39.913 38.487 0.127 0.000 1.500 14 N HN 0.035 8.560 8.380 0.242 0.000 0.510 15 C N 3.823 123.314 119.300 0.319 0.000 2.679 15 C HA -0.003 4.579 4.460 0.204 0.000 0.417 15 C C 0.718 175.795 174.990 0.144 0.000 1.302 15 C CA 0.815 59.990 59.018 0.260 0.000 1.973 15 C CB 1.302 29.307 27.740 0.441 0.000 2.715 15 C HN 0.462 8.872 8.230 0.448 0.090 0.628 16 K N 5.660 126.099 120.400 0.066 0.000 2.335 16 K HA 0.033 4.373 4.320 0.033 0.000 0.195 16 K C 0.650 177.219 176.600 -0.053 0.000 1.058 16 K CA 1.759 58.053 56.287 0.013 0.000 0.988 16 K CB 0.161 32.662 32.500 0.002 0.000 0.880 16 K HN 0.529 8.811 8.250 0.053 0.000 0.513 17 E N -0.568 119.525 120.200 -0.177 0.000 2.023 17 E HA -0.250 3.930 4.350 -0.282 0.000 0.196 17 E C 1.343 177.830 176.600 -0.187 0.000 1.003 17 E CA 2.306 58.460 56.400 -0.409 0.000 0.809 17 E CB 0.288 29.134 29.700 -1.423 0.000 0.755 17 E HN 0.296 8.563 8.360 -0.156 0.000 0.449 18 C N -5.906 113.387 119.300 -0.011 0.000 2.535 18 C HA 0.348 4.876 4.460 0.112 0.000 0.310 18 C C 0.248 175.303 174.990 0.108 0.000 1.344 18 C CA -0.109 59.001 59.018 0.152 0.000 1.831 18 C CB 2.113 30.061 27.740 0.347 0.000 2.284 18 C HN -0.259 7.990 8.230 0.032 0.000 0.523 19 G N 1.163 110.036 108.800 0.122 0.000 2.327 19 G HA2 -0.307 3.890 3.960 0.081 0.000 0.159 19 G HA3 -0.307 3.687 3.960 0.057 0.000 0.159 19 G C -1.040 173.903 174.900 0.071 0.000 1.056 19 G CA -0.346 44.804 45.100 0.083 0.000 0.751 19 G HN -0.178 8.216 8.290 0.173 0.000 0.488 20 K N -0.954 119.512 120.400 0.111 0.000 2.416 20 K HA 0.339 4.617 4.320 -0.070 0.000 0.244 20 K C -1.119 175.483 176.600 0.003 0.000 1.044 20 K CA -1.647 54.632 56.287 -0.013 0.000 0.972 20 K CB 2.450 34.873 32.500 -0.128 0.000 1.286 20 K HN -0.073 8.299 8.250 0.204 0.000 0.500 21 S N -2.271 113.258 115.700 -0.286 0.000 2.632 21 S HA 0.584 5.265 4.470 0.142 -0.125 0.289 21 S C -1.189 173.057 174.600 -0.590 0.000 1.115 21 S CA -1.150 56.953 58.200 -0.162 0.000 0.889 21 S CB 3.017 66.146 63.200 -0.119 0.000 1.116 21 S HN -0.116 7.886 8.310 -0.514 0.000 0.486 22 F N -1.965 118.030 119.950 0.075 0.000 2.635 22 F HA 0.229 4.774 4.527 0.030 0.000 0.314 22 F C -0.818 175.061 175.800 0.132 0.000 1.119 22 F CA -0.027 58.017 58.000 0.074 0.000 1.000 22 F CB 3.493 42.529 39.000 0.058 0.000 1.278 22 F HN 0.494 8.964 8.300 0.283 0.000 0.446 23 R N 0.332 120.946 120.500 0.192 0.000 2.062 23 R HA -0.228 4.141 4.340 0.047 0.000 0.229 23 R C -0.385 175.928 176.300 0.022 0.000 1.128 23 R CA 2.587 58.708 56.100 0.034 0.000 0.960 23 R CB 0.521 30.738 30.300 -0.138 0.000 0.855 23 R HN 0.236 8.600 8.270 0.155 0.000 0.432 24 W N -4.873 116.458 121.300 0.051 0.000 2.576 24 W HA 0.117 4.731 4.660 -0.076 0.000 0.360 24 W C -0.179 175.867 176.519 -0.788 0.000 1.109 24 W CA -1.835 55.385 57.345 -0.210 0.000 1.237 24 W CB 1.308 30.714 29.460 -0.090 0.000 1.369 24 W HN -0.520 7.791 8.180 0.217 0.000 0.609 25 A N 1.877 124.318 122.820 -0.631 0.000 1.841 25 A HA -0.309 3.195 4.320 -1.359 0.000 0.214 25 A C 1.192 178.580 177.584 -0.327 0.000 1.195 25 A CA 3.489 55.060 52.037 -0.777 0.000 0.611 25 A CB -0.248 18.562 19.000 -0.316 0.000 0.835 25 A HN 0.655 8.777 8.150 -0.046 0.000 0.443 26 S N -0.273 115.320 115.700 -0.179 0.000 2.381 26 S HA -0.381 4.014 4.470 -0.125 0.000 0.230 26 S C 1.429 175.964 174.600 -0.108 0.000 1.052 26 S CA 3.276 61.400 58.200 -0.128 0.000 1.068 26 S CB -1.343 61.787 63.200 -0.116 0.000 0.918 26 S HN -0.010 8.203 8.310 -0.162 0.000 0.448 27 C N -0.068 119.208 119.300 -0.041 0.000 2.403 27 C HA -0.242 4.263 4.460 0.076 0.000 0.277 27 C C 1.691 176.561 174.990 -0.199 0.000 1.248 27 C CA 3.851 62.898 59.018 0.049 0.000 1.762 27 C CB -0.979 26.918 27.740 0.260 0.000 2.014 27 C HN 0.169 8.399 8.230 0.006 0.004 0.486 28 L N 0.458 121.363 121.223 -0.530 0.000 2.102 28 L HA -0.098 2.835 4.340 -2.345 0.000 0.202 28 L C 0.971 177.556 176.870 -0.475 0.000 1.076 28 L CA 2.953 57.132 54.840 -1.102 0.000 0.761 28 L CB -0.289 41.286 42.059 -0.806 0.000 0.921 28 L HN -0.139 7.752 8.230 -0.360 0.123 0.444 29 L N -0.762 120.298 121.223 -0.271 0.000 2.081 29 L HA -0.464 3.801 4.340 -0.125 0.000 0.212 29 L C 1.362 178.160 176.870 -0.120 0.000 1.080 29 L CA 3.226 57.976 54.840 -0.150 0.000 0.754 29 L CB -0.349 41.644 42.059 -0.109 0.000 0.893 29 L HN 0.075 8.141 8.230 -0.273 0.000 0.433 30 K N -3.134 117.200 120.400 -0.110 0.000 2.057 30 K HA -0.302 3.985 4.320 -0.054 0.000 0.206 30 K C 2.458 179.036 176.600 -0.036 0.000 1.050 30 K CA 2.852 59.106 56.287 -0.055 0.000 0.935 30 K CB -0.045 32.445 32.500 -0.016 0.000 0.715 30 K HN -0.107 8.042 8.250 -0.136 0.020 0.439 31 H N 0.258 119.248 119.070 -0.133 0.000 2.423 31 H HA -0.156 4.388 4.556 -0.019 0.000 0.297 31 H C 2.203 177.483 175.328 -0.081 0.000 1.075 31 H CA 2.922 58.927 56.048 -0.070 0.000 1.342 31 H CB -0.388 29.370 29.762 -0.006 0.000 1.395 31 H HN -0.711 7.450 8.280 -0.053 0.087 0.530 32 Q N -1.415 118.224 119.800 -0.268 0.000 2.443 32 Q HA -0.316 3.918 4.340 -0.176 0.000 0.213 32 Q C 2.481 178.358 176.000 -0.204 0.000 0.982 32 Q CA 2.663 58.343 55.803 -0.204 0.000 0.894 32 Q CB -0.543 28.152 28.738 -0.072 0.000 0.947 32 Q HN -0.031 8.030 8.270 -0.153 0.118 0.480 33 R N -1.269 119.111 120.500 -0.200 0.000 2.152 33 R HA -0.299 3.982 4.340 -0.099 0.000 0.232 33 R C 1.949 178.137 176.300 -0.186 0.000 1.117 33 R CA 3.061 59.076 56.100 -0.142 0.000 0.981 33 R CB 0.010 30.253 30.300 -0.096 0.000 0.870 33 R HN -0.428 7.537 8.270 -0.188 0.192 0.451 34 V N -6.159 113.550 119.914 -0.343 0.000 2.667 34 V HA -0.279 3.713 4.120 -0.214 0.000 0.252 34 V C -0.205 175.666 176.094 -0.371 0.000 1.065 34 V CA 2.569 64.644 62.300 -0.376 0.000 1.083 34 V CB -0.148 31.377 31.823 -0.497 0.000 0.692 34 V HN -0.199 7.584 8.190 -0.451 0.136 0.468 35 H N -1.497 117.475 119.070 -0.163 0.000 2.567 35 H HA 0.143 4.660 4.556 -0.064 0.000 0.294 35 H C -0.293 174.994 175.328 -0.069 0.000 1.050 35 H CA -0.303 55.686 56.048 -0.098 0.000 1.168 35 H CB -0.870 28.831 29.762 -0.103 0.000 1.422 35 H HN -0.626 7.242 8.280 -0.455 0.138 0.562 36 S N -1.019 114.679 115.700 -0.004 0.000 2.641 36 S HA 0.119 4.597 4.470 0.012 0.000 0.239 36 S C 0.571 175.166 174.600 -0.008 0.000 1.081 36 S CA 1.654 59.850 58.200 -0.005 0.000 0.904 36 S CB 2.554 65.739 63.200 -0.026 0.000 0.803 36 S HN -0.522 7.641 8.310 -0.064 0.109 0.510 37 G N 1.678 110.464 108.800 -0.023 0.000 2.644 37 G HA2 0.292 4.248 3.960 -0.008 0.000 0.300 37 G HA3 0.292 4.241 3.960 -0.020 0.000 0.300 37 G C -1.799 173.092 174.900 -0.015 0.000 1.395 37 G CA -0.229 44.861 45.100 -0.016 0.000 0.964 37 G HN -0.710 7.555 8.290 -0.042 0.000 0.511 38 E N 2.006 122.205 120.200 -0.003 0.000 2.415 38 E HA -0.047 4.305 4.350 0.003 0.000 0.262 38 E C -0.360 176.237 176.600 -0.003 0.000 1.038 38 E CA 0.658 57.059 56.400 0.001 0.000 0.921 38 E CB 0.731 30.436 29.700 0.009 0.000 0.950 38 E HN 0.176 8.537 8.360 0.001 0.000 0.438 39 K N 3.802 124.201 120.400 -0.002 0.000 2.207 39 K HA 0.388 4.706 4.320 -0.005 0.000 0.255 39 K C -1.954 174.648 176.600 0.002 0.000 0.941 39 K CA -2.397 53.888 56.287 -0.003 0.000 0.825 39 K CB 1.037 33.533 32.500 -0.006 0.000 1.119 39 K HN 0.140 8.390 8.250 0.001 0.000 0.430 40 P HA 0.044 4.466 4.420 0.004 0.000 0.266 40 P C -1.239 176.064 177.300 0.005 0.000 1.419 40 P CA -0.057 63.045 63.100 0.003 0.000 1.112 40 P CB -0.317 31.384 31.700 0.002 0.000 1.438 41 S N 4.650 120.354 115.700 0.007 0.000 2.395 41 S HA 0.209 4.683 4.470 0.007 0.000 0.207 41 S C -0.849 173.756 174.600 0.009 0.000 1.454 41 S CA 0.317 58.522 58.200 0.008 0.000 1.211 41 S CB 0.678 63.884 63.200 0.010 0.000 1.093 41 S HN -0.050 8.264 8.310 0.008 0.000 0.472 42 G N 4.287 113.091 108.800 0.008 0.000 2.010 42 G HA2 -0.064 3.901 3.960 0.008 0.000 0.088 42 G HA3 -0.064 3.901 3.960 0.008 0.000 0.088 42 G C -2.191 172.713 174.900 0.006 0.000 1.216 42 G CA 1.042 46.146 45.100 0.008 0.000 1.074 42 G HN -0.137 8.157 8.290 0.006 0.000 0.300 43 P HA 0.233 4.656 4.420 0.005 0.000 0.234 43 P C -0.150 177.152 177.300 0.004 0.000 1.167 43 P CA 0.308 63.411 63.100 0.005 0.000 0.763 43 P CB 0.310 32.013 31.700 0.005 0.000 0.835 44 S N -0.352 115.351 115.700 0.004 0.000 2.351 44 S HA -0.223 4.249 4.470 0.003 0.000 0.220 44 S C 0.989 175.591 174.600 0.003 0.000 1.035 44 S CA 2.745 60.947 58.200 0.004 0.000 1.031 44 S CB -0.237 62.965 63.200 0.004 0.000 0.928 44 S HN -0.063 8.170 8.310 0.005 0.080 0.433 45 S N 1.474 117.176 115.700 0.004 0.000 3.729 45 S HA 0.041 4.513 4.470 0.003 0.000 0.235 45 S C 0.772 175.374 174.600 0.003 0.000 1.367 45 S CA -1.295 56.907 58.200 0.003 0.000 0.907 45 S CB -0.787 62.415 63.200 0.003 0.000 1.471 45 S HN -0.412 7.900 8.310 0.004 0.000 0.476 46 G N 0.000 108.802 108.800 0.003 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 46 G CA 0.000 45.102 45.100 0.003 0.000 0.502 46 G HN 0.000 8.257 8.290 0.003 0.035 0.925