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 1fhm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE DATA SEQUENCE EVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 K N 1.553 122.054 120.400 0.167 0.000 2.095 2 K HA 0.602 4.924 4.320 0.004 0.000 0.252 2 K C -0.710 176.011 176.600 0.201 0.000 0.977 2 K CA -0.818 55.536 56.287 0.110 0.000 0.900 2 K CB 1.501 34.009 32.500 0.012 0.000 1.060 2 K HN 0.554 nan 8.250 nan 0.000 0.449 3 K N 1.118 121.562 120.400 0.073 0.000 2.202 3 K HA 0.212 4.534 4.320 0.004 0.000 0.264 3 K C -0.716 175.926 176.600 0.070 0.000 1.010 3 K CA -0.109 56.245 56.287 0.111 0.000 0.940 3 K CB 0.331 32.825 32.500 -0.009 0.000 0.983 3 K HN 0.342 nan 8.250 nan 0.000 0.475 4 Y N -0.212 120.102 120.300 0.024 0.000 2.499 4 Y HA 0.240 4.791 4.550 0.003 0.000 0.347 4 Y C 0.091 176.045 175.900 0.090 0.000 0.987 4 Y CA -0.840 57.217 58.100 -0.073 0.000 1.044 4 Y CB 2.253 40.372 38.460 -0.567 0.000 1.245 4 Y HN 0.599 nan 8.280 nan 0.000 0.461 5 T N -1.735 112.898 114.554 0.131 0.000 2.887 5 T HA 0.349 4.701 4.350 0.004 0.000 0.288 5 T C -0.630 173.924 174.700 -0.244 0.000 1.021 5 T CA -0.824 61.295 62.100 0.031 0.000 1.000 5 T CB 1.231 70.066 68.868 -0.056 0.000 1.034 5 T HN 0.806 nan 8.240 nan 0.000 0.467 6 C N 4.105 123.085 119.300 -0.533 0.000 2.627 6 C HA 0.377 4.840 4.460 0.004 0.000 0.404 6 C C 2.133 176.889 174.990 -0.390 0.000 1.340 6 C CA 0.446 58.862 59.018 -1.002 0.000 1.758 6 C CB -1.119 26.232 27.740 -0.649 0.000 2.501 6 C HN 1.104 nan 8.230 nan 0.000 0.588 7 T N 2.486 116.859 114.554 -0.302 0.000 3.148 7 T HA -0.014 4.338 4.350 0.004 0.000 0.253 7 T C 1.239 175.880 174.700 -0.098 0.000 1.134 7 T CA 0.881 62.899 62.100 -0.137 0.000 1.051 7 T CB -0.080 68.745 68.868 -0.072 0.000 0.959 7 T HN 0.568 nan 8.240 nan 0.000 0.525 8 V N 1.102 120.947 119.914 -0.115 0.000 2.575 8 V HA 0.023 4.145 4.120 0.004 0.000 0.242 8 V C 2.849 178.913 176.094 -0.051 0.000 1.045 8 V CA 1.221 63.483 62.300 -0.064 0.000 1.065 8 V CB 0.062 31.855 31.823 -0.049 0.000 0.717 8 V HN 0.910 nan 8.190 nan 0.000 0.467 9 C N -1.456 117.810 119.300 -0.057 0.000 3.403 9 C HA 0.690 5.152 4.460 0.004 0.000 0.317 9 C C 1.889 176.880 174.990 0.002 0.000 1.346 9 C CA 0.174 59.183 59.018 -0.015 0.000 1.743 9 C CB 0.330 28.075 27.740 0.008 0.000 2.308 9 C HN 0.821 nan 8.230 nan 0.000 0.675 10 G N 0.215 109.004 108.800 -0.020 0.000 2.213 10 G HA2 -0.277 3.686 3.960 0.004 0.000 0.236 10 G HA3 -0.277 3.686 3.960 0.004 0.000 0.236 10 G C -0.035 174.896 174.900 0.051 0.000 0.991 10 G CA 0.251 45.349 45.100 -0.004 0.000 0.629 10 G HN 1.094 nan 8.290 nan 0.000 0.517 11 Y N 3.058 123.353 120.300 -0.008 0.000 2.903 11 Y HA 0.337 4.889 4.550 0.003 0.000 0.338 11 Y C 0.706 176.692 175.900 0.143 0.000 1.265 11 Y CA 0.144 58.298 58.100 0.089 0.000 1.532 11 Y CB 0.379 38.938 38.460 0.165 0.000 1.293 11 Y HN 0.438 nan 8.280 nan 0.000 0.609 12 I N 6.274 126.424 120.570 -0.700 0.000 2.354 12 I HA 0.234 4.407 4.170 0.004 0.000 0.286 12 I C -1.352 174.315 176.117 -0.750 0.000 1.007 12 I CA -1.399 59.596 61.300 -0.508 0.000 1.167 12 I CB -0.204 37.630 38.000 -0.276 0.000 1.320 12 I HN 0.698 nan 8.210 nan 0.000 0.458 13 Y N 6.658 126.869 120.300 -0.148 0.000 2.436 13 Y HA 0.329 4.881 4.550 0.004 0.000 0.343 13 Y C 0.112 176.061 175.900 0.081 0.000 1.008 13 Y CA -0.042 58.146 58.100 0.147 0.000 1.241 13 Y CB 0.576 39.312 38.460 0.458 0.000 1.153 13 Y HN 0.822 nan 8.280 nan 0.000 0.521 14 N N 8.523 126.811 118.700 -0.687 0.000 2.469 14 N HA 0.279 5.021 4.740 0.004 0.000 0.253 14 N C -1.999 173.084 175.510 -0.712 0.000 0.970 14 N CA -2.219 50.533 53.050 -0.496 0.000 0.940 14 N CB 1.443 39.767 38.487 -0.273 0.000 1.128 14 N HN 0.376 nan 8.380 nan 0.000 0.503 15 P HA -0.150 nan 4.420 nan 0.000 0.220 15 P C 0.331 177.566 177.300 -0.108 0.000 1.148 15 P CA 1.258 64.261 63.100 -0.161 0.000 0.803 15 P CB 0.324 32.097 31.700 0.121 0.000 0.782 16 E N -0.250 119.888 120.200 -0.104 0.000 2.204 16 E HA -0.143 4.209 4.350 0.004 0.000 0.194 16 E C 1.209 177.771 176.600 -0.063 0.000 0.989 16 E CA 0.935 57.300 56.400 -0.060 0.000 0.824 16 E CB -0.233 29.438 29.700 -0.048 0.000 0.756 16 E HN 0.328 nan 8.360 nan 0.000 0.477 17 D N -0.647 119.688 120.400 -0.110 0.000 2.355 17 D HA 0.082 4.724 4.640 0.004 0.000 0.206 17 D C 1.159 177.434 176.300 -0.042 0.000 1.010 17 D CA 0.870 54.829 54.000 -0.068 0.000 0.875 17 D CB 0.172 40.930 40.800 -0.069 0.000 0.966 17 D HN 0.173 nan 8.370 nan 0.000 0.512 18 G N 1.476 110.214 108.800 -0.102 0.000 2.598 18 G HA2 -0.290 3.672 3.960 0.004 0.000 0.269 18 G HA3 -0.290 3.672 3.960 0.004 0.000 0.269 18 G C -0.354 174.675 174.900 0.215 0.000 1.289 18 G CA 0.324 45.476 45.100 0.086 0.000 0.926 18 G HN 0.314 nan 8.290 nan 0.000 0.567 19 D N 0.118 120.694 120.400 0.294 0.000 2.735 19 D HA 0.409 5.051 4.640 0.004 0.000 0.291 19 D C -0.615 175.818 176.300 0.221 0.000 1.205 19 D CA -0.624 53.579 54.000 0.338 0.000 0.777 19 D CB 0.838 41.985 40.800 0.578 0.000 1.234 19 D HN 0.132 nan 8.370 nan 0.000 0.520 20 P HA -0.104 nan 4.420 nan 0.000 0.219 20 P C 0.658 178.014 177.300 0.093 0.000 1.146 20 P CA 0.786 63.944 63.100 0.098 0.000 0.808 20 P CB 0.564 32.307 31.700 0.072 0.000 0.779 21 D N -0.280 120.182 120.400 0.103 0.000 2.263 21 D HA -0.071 4.571 4.640 0.004 0.000 0.208 21 D C 1.072 177.423 176.300 0.084 0.000 0.971 21 D CA 0.888 54.937 54.000 0.081 0.000 0.867 21 D CB -0.436 40.410 40.800 0.075 0.000 0.929 21 D HN 0.243 nan 8.370 nan 0.000 0.492 22 N N -0.489 118.289 118.700 0.130 0.000 2.275 22 N HA 0.189 4.931 4.740 0.004 0.000 0.236 22 N C 0.911 176.511 175.510 0.150 0.000 1.154 22 N CA 0.341 53.478 53.050 0.145 0.000 0.866 22 N CB 1.487 40.098 38.487 0.206 0.000 1.093 22 N HN 0.122 nan 8.380 nan 0.000 0.515 23 G N 0.109 108.968 108.800 0.098 0.000 2.143 23 G HA2 -0.254 3.709 3.960 0.004 0.000 0.249 23 G HA3 -0.254 3.709 3.960 0.004 0.000 0.249 23 G C -0.164 174.754 174.900 0.030 0.000 0.981 23 G CA 0.006 45.141 45.100 0.058 0.000 0.665 23 G HN 0.196 nan 8.290 nan 0.000 0.528 24 V N 1.442 121.382 119.914 0.043 0.000 2.334 24 V HA 0.436 4.558 4.120 0.004 0.000 0.281 24 V C 0.100 176.217 176.094 0.037 0.000 1.016 24 V CA -1.331 60.954 62.300 -0.025 0.000 0.832 24 V CB 1.327 33.069 31.823 -0.135 0.000 0.999 24 V HN 0.303 nan 8.190 nan 0.000 0.439 25 N N 5.792 124.500 118.700 0.014 0.000 2.503 25 N HA 0.344 5.086 4.740 0.004 0.000 0.267 25 N C -2.627 172.907 175.510 0.041 0.000 1.214 25 N CA -1.668 51.398 53.050 0.028 0.000 0.959 25 N CB 0.283 38.776 38.487 0.010 0.000 1.142 25 N HN 0.322 nan 8.380 nan 0.000 0.455 26 P HA 0.007 nan 4.420 nan 0.000 0.263 26 P C 0.736 178.048 177.300 0.019 0.000 1.168 26 P CA 0.979 64.091 63.100 0.019 0.000 0.759 26 P CB 0.231 31.937 31.700 0.010 0.000 0.782 27 G N 1.341 110.154 108.800 0.022 0.000 2.175 27 G HA2 -0.207 3.755 3.960 0.004 0.000 0.244 27 G HA3 -0.207 3.755 3.960 0.004 0.000 0.244 27 G C 0.239 175.161 174.900 0.036 0.000 0.982 27 G CA 0.207 45.321 45.100 0.024 0.000 0.641 27 G HN 0.862 nan 8.290 nan 0.000 0.527 28 T N -0.520 114.069 114.554 0.057 0.000 2.771 28 T HA 0.498 4.850 4.350 0.004 0.000 0.291 28 T C 0.070 174.816 174.700 0.077 0.000 0.954 28 T CA 0.126 62.240 62.100 0.024 0.000 1.045 28 T CB 1.856 70.698 68.868 -0.043 0.000 0.917 28 T HN 0.211 nan 8.240 nan 0.000 0.484 29 D N 2.488 122.903 120.400 0.025 0.000 2.472 29 D HA -0.041 4.601 4.640 0.004 0.000 0.237 29 D C 0.780 177.025 176.300 -0.091 0.000 1.141 29 D CA -0.470 53.556 54.000 0.043 0.000 0.875 29 D CB 0.342 41.150 40.800 0.013 0.000 1.192 29 D HN 0.597 nan 8.370 nan 0.000 0.450 30 F N 3.839 123.598 119.950 -0.319 0.000 2.154 30 F HA -0.205 4.324 4.527 0.003 0.000 0.301 30 F C 2.356 177.789 175.800 -0.612 0.000 1.087 30 F CA 1.764 59.310 58.000 -0.756 0.000 1.274 30 F CB 0.011 38.249 39.000 -1.270 0.000 1.009 30 F HN 0.477 nan 8.300 nan 0.000 0.485 31 K N 0.042 120.258 120.400 -0.305 0.000 2.059 31 K HA -0.250 4.073 4.320 0.004 0.000 0.212 31 K C 1.397 177.816 176.600 -0.301 0.000 1.050 31 K CA 2.149 58.295 56.287 -0.235 0.000 0.927 31 K CB -0.300 32.149 32.500 -0.085 0.000 0.714 31 K HN 0.247 nan 8.250 nan 0.000 0.447 32 D N 0.231 120.459 120.400 -0.287 0.000 2.355 32 D HA 0.050 4.692 4.640 0.004 0.000 0.218 32 D C 0.348 176.443 176.300 -0.343 0.000 1.004 32 D CA 0.308 54.159 54.000 -0.249 0.000 0.880 32 D CB 0.063 40.763 40.800 -0.166 0.000 0.911 32 D HN 0.248 nan 8.370 nan 0.000 0.528 33 I N 2.228 122.462 120.570 -0.559 0.000 2.648 33 I HA 0.027 4.199 4.170 0.004 0.000 0.284 33 I C -1.981 173.863 176.117 -0.456 0.000 1.153 33 I CA -1.635 59.274 61.300 -0.651 0.000 1.426 33 I CB 0.419 37.700 38.000 -1.199 0.000 1.381 33 I HN -0.343 nan 8.210 nan 0.000 0.571 34 P HA -0.083 nan 4.420 nan 0.000 0.263 34 P C -0.186 177.024 177.300 -0.148 0.000 1.175 34 P CA 0.249 63.248 63.100 -0.168 0.000 0.761 34 P CB 0.379 32.025 31.700 -0.091 0.000 0.794 35 D N 1.529 121.857 120.400 -0.120 0.000 2.378 35 D HA -0.098 4.545 4.640 0.004 0.000 0.227 35 D C 0.908 177.190 176.300 -0.030 0.000 1.012 35 D CA 0.860 54.802 54.000 -0.097 0.000 0.905 35 D CB -0.157 40.595 40.800 -0.080 0.000 0.895 35 D HN 0.497 nan 8.370 nan 0.000 0.532 36 D N -1.308 119.089 120.400 -0.006 0.000 2.349 36 D HA -0.088 4.554 4.640 0.004 0.000 0.214 36 D C 0.641 176.968 176.300 0.045 0.000 1.063 36 D CA -0.568 53.439 54.000 0.011 0.000 0.847 36 D CB -0.804 39.995 40.800 -0.002 0.000 0.933 36 D HN 0.162 nan 8.370 nan 0.000 0.513 37 W N 2.413 123.617 121.300 -0.160 0.000 2.193 37 W HA 0.302 4.964 4.660 0.003 0.000 0.338 37 W C -0.093 176.339 176.519 -0.146 0.000 1.310 37 W CA -0.181 57.060 57.345 -0.172 0.000 1.243 37 W CB 0.759 30.059 29.460 -0.267 0.000 1.165 37 W HN -0.097 nan 8.180 nan 0.000 0.566 38 V N 4.448 123.909 119.914 -0.755 0.000 3.074 38 V HA 0.433 4.555 4.120 0.004 0.000 0.314 38 V C -0.204 175.105 176.094 -1.308 0.000 1.117 38 V CA -1.907 59.955 62.300 -0.730 0.000 1.014 38 V CB 0.608 32.215 31.823 -0.361 0.000 1.057 38 V HN 0.828 nan 8.190 nan 0.000 0.438 39 C N 5.527 124.435 119.300 -0.654 0.000 2.592 39 C HA 0.283 4.746 4.460 0.004 0.000 0.408 39 C C -0.089 174.569 174.990 -0.553 0.000 1.436 39 C CA -0.029 58.710 59.018 -0.465 0.000 1.595 39 C CB 0.078 27.837 27.740 0.031 0.000 2.487 39 C HN 0.910 nan 8.230 nan 0.000 0.610 40 P HA -0.085 nan 4.420 nan 0.000 0.228 40 P C 1.110 178.248 177.300 -0.270 0.000 1.151 40 P CA 1.494 64.352 63.100 -0.403 0.000 0.770 40 P CB 0.117 31.646 31.700 -0.284 0.000 0.786 41 L N -0.765 120.292 121.223 -0.277 0.000 2.445 41 L HA 0.098 4.441 4.340 0.004 0.000 0.207 41 L C 2.583 179.402 176.870 -0.086 0.000 1.053 41 L CA 1.019 55.790 54.840 -0.115 0.000 0.841 41 L CB -0.505 41.544 42.059 -0.017 0.000 1.074 41 L HN 0.060 nan 8.230 nan 0.000 0.479 42 C N -2.186 117.060 119.300 -0.090 0.000 3.228 42 C HA 0.607 5.069 4.460 0.004 0.000 0.290 42 C C 1.603 176.548 174.990 -0.075 0.000 1.301 42 C CA -0.053 58.928 59.018 -0.061 0.000 1.703 42 C CB -0.025 27.694 27.740 -0.036 0.000 2.141 42 C HN 0.707 nan 8.230 nan 0.000 0.656 43 G N 1.412 110.141 108.800 -0.119 0.000 2.176 43 G HA2 -0.171 3.791 3.960 0.004 0.000 0.253 43 G HA3 -0.171 3.791 3.960 0.004 0.000 0.253 43 G C 0.099 174.946 174.900 -0.088 0.000 0.979 43 G CA 0.700 45.722 45.100 -0.129 0.000 0.641 43 G HN 1.689 nan 8.290 nan 0.000 0.530 44 V N -0.714 119.179 119.914 -0.034 0.000 3.264 44 V HA 0.855 4.977 4.120 0.004 0.000 0.304 44 V C 1.327 177.464 176.094 0.071 0.000 1.086 44 V CA -0.009 62.305 62.300 0.023 0.000 1.090 44 V CB 1.012 32.863 31.823 0.046 0.000 1.112 44 V HN 1.239 nan 8.190 nan 0.000 0.472 45 G N 0.424 109.286 108.800 0.104 0.000 2.616 45 G HA2 0.281 4.243 3.960 0.004 0.000 0.268 45 G HA3 0.281 4.243 3.960 0.004 0.000 0.268 45 G C 0.426 175.523 174.900 0.328 0.000 1.213 45 G CA -0.507 44.674 45.100 0.136 0.000 0.926 45 G HN 0.896 nan 8.290 nan 0.000 0.523 46 K N -0.248 120.317 120.400 0.274 0.000 2.152 46 K HA -0.141 4.182 4.320 0.004 0.000 0.206 46 K C 1.981 178.875 176.600 0.490 0.000 1.048 46 K CA 1.636 58.150 56.287 0.377 0.000 0.933 46 K CB -0.015 32.524 32.500 0.065 0.000 0.721 46 K HN 0.671 nan 8.250 nan 0.000 0.447 47 D N 0.437 121.019 120.400 0.303 0.000 2.384 47 D HA -0.168 4.475 4.640 0.004 0.000 0.222 47 D C 1.212 177.669 176.300 0.262 0.000 0.976 47 D CA 0.898 55.049 54.000 0.252 0.000 0.915 47 D CB -0.054 40.837 40.800 0.152 0.000 0.896 47 D HN 0.068 nan 8.370 nan 0.000 0.523 48 Q N -0.886 119.113 119.800 0.332 0.000 2.319 48 Q HA 0.186 4.528 4.340 0.004 0.000 0.202 48 Q C -0.445 175.660 176.000 0.174 0.000 0.896 48 Q CA -0.099 55.826 55.803 0.203 0.000 0.942 48 Q CB 0.092 28.893 28.738 0.105 0.000 1.083 48 Q HN 0.313 nan 8.270 nan 0.000 0.510 49 F N 1.731 121.814 119.950 0.222 0.000 2.399 49 F HA 0.264 4.793 4.527 0.003 0.000 0.328 49 F C 0.708 176.588 175.800 0.133 0.000 1.084 49 F CA -0.955 57.157 58.000 0.187 0.000 1.053 49 F CB 1.117 40.233 39.000 0.194 0.000 1.209 49 F HN -0.079 nan 8.300 nan 0.000 0.502 50 E N 0.332 120.646 120.200 0.190 0.000 2.340 50 E HA 0.316 4.669 4.350 0.004 0.000 0.273 50 E C -1.389 175.097 176.600 -0.191 0.000 0.891 50 E CA -1.051 55.395 56.400 0.076 0.000 0.757 50 E CB 1.734 31.441 29.700 0.011 0.000 1.231 50 E HN 0.602 nan 8.360 nan 0.000 0.439 51 E N 1.616 121.551 120.200 -0.441 0.000 2.415 51 E HA 0.069 4.421 4.350 0.004 0.000 0.263 51 E C -0.704 175.587 176.600 -0.515 0.000 0.995 51 E CA -0.320 55.478 56.400 -1.004 0.000 0.915 51 E CB 0.922 30.241 29.700 -0.634 0.000 0.951 51 E HN 0.359 nan 8.360 nan 0.000 0.449 52 V N 6.181 125.800 119.914 -0.491 0.000 2.372 52 V HA 0.243 4.366 4.120 0.004 0.000 0.261 52 V C 0.137 176.113 176.094 -0.196 0.000 1.055 52 V CA 0.539 62.692 62.300 -0.246 0.000 0.930 52 V CB -0.146 31.575 31.823 -0.171 0.000 1.031 52 V HN 0.835 nan 8.190 nan 0.000 0.479 53 E N 0.000 120.112 120.200 -0.147 0.000 0.000 53 E HA 0.000 4.352 4.350 0.004 0.000 0.000 53 E CA 0.000 56.342 56.400 -0.097 0.000 0.000 53 E CB 0.000 29.648 29.700 -0.086 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000