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 2en8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KSHTCDECGK NFCYISALRI HQRVHMGEKC 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 2.594 118.294 115.700 0.000 0.000 2.571 2 S HA 0.260 4.730 4.470 0.000 0.000 0.284 2 S C -0.129 174.471 174.600 0.000 0.000 1.128 2 S CA -0.337 57.864 58.200 0.000 0.000 0.970 2 S CB 2.419 65.619 63.200 0.000 0.000 1.039 2 S HN -0.251 8.059 8.310 0.000 0.000 0.485 3 S N 3.157 118.857 115.700 0.000 0.000 2.533 3 S HA 0.026 4.496 4.470 0.000 0.000 0.282 3 S C 0.789 175.390 174.600 0.000 0.000 1.304 3 S CA 0.415 58.615 58.200 0.000 0.000 1.063 3 S CB 0.417 63.618 63.200 0.000 0.000 0.881 3 S HN 0.217 8.527 8.310 0.000 0.000 0.493 4 G N 2.896 111.696 108.800 0.000 0.000 4.951 4 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.282 4 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.282 4 G C -0.314 174.586 174.900 -0.000 0.000 1.301 4 G CA -0.088 45.012 45.100 -0.000 0.000 0.975 4 G HN 0.224 8.514 8.290 0.000 0.000 0.589 5 S N 1.336 117.036 115.700 -0.000 0.000 2.835 5 S HA 0.158 4.628 4.470 0.000 0.000 0.286 5 S C -0.307 174.292 174.600 -0.000 0.000 1.194 5 S CA -0.555 57.645 58.200 0.000 0.000 1.031 5 S CB -0.582 62.618 63.200 0.001 0.000 1.216 5 S HN -0.299 8.011 8.310 0.000 0.000 0.502 6 S N 4.803 120.503 115.700 -0.001 0.000 2.562 6 S HA 0.145 4.614 4.470 -0.002 0.000 0.275 6 S C -0.259 174.340 174.600 -0.002 0.000 1.281 6 S CA -0.109 58.090 58.200 -0.002 0.000 1.045 6 S CB 0.532 63.731 63.200 -0.002 0.000 0.962 6 S HN -0.221 8.089 8.310 -0.001 0.000 0.503 7 G N 2.621 111.419 108.800 -0.003 0.000 2.644 7 G HA2 0.259 4.217 3.960 -0.003 0.000 0.300 7 G HA3 0.259 4.217 3.960 -0.004 0.000 0.300 7 G C -1.360 173.536 174.900 -0.007 0.000 1.395 7 G CA -0.232 44.865 45.100 -0.004 0.000 0.964 7 G HN 0.106 8.394 8.290 -0.003 0.000 0.511 8 S N 3.467 119.163 115.700 -0.007 0.000 2.756 8 S HA 0.280 4.743 4.470 -0.011 0.000 0.303 8 S C -0.045 174.549 174.600 -0.011 0.000 1.135 8 S CA -0.291 57.903 58.200 -0.009 0.000 1.066 8 S CB 0.750 63.946 63.200 -0.008 0.000 1.008 8 S HN -0.017 8.290 8.310 -0.006 0.000 0.482 9 G N 3.595 112.385 108.800 -0.016 0.000 3.385 9 G HA2 0.082 4.033 3.960 -0.015 0.000 0.179 9 G HA3 0.082 4.031 3.960 -0.018 0.000 0.179 9 G C -1.444 173.440 174.900 -0.025 0.000 1.433 9 G CA 0.756 45.845 45.100 -0.018 0.000 1.086 9 G HN 0.116 8.395 8.290 -0.018 0.000 0.763 10 E N -1.430 118.748 120.200 -0.036 0.000 2.401 10 E HA 0.071 4.399 4.350 -0.037 0.000 0.280 10 E C -1.098 175.460 176.600 -0.070 0.000 1.039 10 E CA -0.433 55.940 56.400 -0.045 0.000 0.814 10 E CB 2.254 31.929 29.700 -0.042 0.000 1.275 10 E HN -0.363 7.972 8.360 -0.040 0.000 0.448 11 K N 0.945 121.305 120.400 -0.067 0.000 2.555 11 K HA -0.027 4.233 4.320 -0.100 0.000 0.193 11 K C -0.728 175.788 176.600 -0.140 0.000 1.032 11 K CA 0.818 57.051 56.287 -0.088 0.000 1.004 11 K CB 0.197 32.667 32.500 -0.050 0.000 0.804 11 K HN 0.200 8.421 8.250 -0.049 0.000 0.496 12 S N -3.193 112.436 115.700 -0.119 0.000 2.475 12 S HA 0.051 4.445 4.470 -0.126 0.000 0.298 12 S C -0.572 173.960 174.600 -0.113 0.000 1.119 12 S CA -1.357 56.779 58.200 -0.106 0.000 1.085 12 S CB 1.277 64.458 63.200 -0.033 0.000 1.028 12 S HN -0.738 7.430 8.310 -0.086 0.090 0.489 13 H N 7.078 126.180 119.070 0.054 0.000 3.046 13 H HA 0.040 4.630 4.556 0.056 0.000 0.303 13 H C -0.846 174.554 175.328 0.120 0.000 1.002 13 H CA 0.711 56.807 56.048 0.079 0.000 1.460 13 H CB 0.377 30.191 29.762 0.088 0.000 1.493 13 H HN -0.046 8.234 8.280 0.000 0.000 0.559 14 T N 5.250 119.912 114.554 0.179 0.000 2.797 14 T HA 0.453 5.081 4.350 0.156 -0.185 0.279 14 T C -0.987 173.815 174.700 0.170 0.000 0.991 14 T CA -0.701 61.485 62.100 0.144 0.000 0.979 14 T CB 1.592 70.492 68.868 0.053 0.000 0.943 14 T HN 0.013 8.334 8.240 0.136 0.000 0.444 15 C N 7.595 127.033 119.300 0.229 0.000 2.624 15 C HA -0.121 4.432 4.460 0.155 0.000 0.397 15 C C 0.253 175.297 174.990 0.090 0.000 1.331 15 C CA 1.089 60.227 59.018 0.200 0.000 1.716 15 C CB 0.002 27.966 27.740 0.373 0.000 2.452 15 C HN 0.409 8.690 8.230 0.263 0.107 0.586 16 D N 7.060 127.477 120.400 0.028 0.000 2.348 16 D HA -0.123 4.524 4.640 0.012 0.000 0.216 16 D C 0.729 176.994 176.300 -0.058 0.000 0.970 16 D CA 2.168 56.164 54.000 -0.007 0.000 0.889 16 D CB 0.017 40.809 40.800 -0.013 0.000 0.912 16 D HN 0.606 8.992 8.370 0.027 0.000 0.524 17 E N -1.047 119.057 120.200 -0.159 0.000 2.072 17 E HA -0.130 4.061 4.350 -0.264 0.000 0.190 17 E C 0.682 177.217 176.600 -0.108 0.000 0.982 17 E CA 1.827 58.000 56.400 -0.379 0.000 0.803 17 E CB 0.247 29.153 29.700 -1.323 0.000 0.755 17 E HN 0.168 8.386 8.360 -0.133 0.062 0.453 18 C N -7.654 111.695 119.300 0.083 0.000 2.854 18 C HA 0.574 5.141 4.460 0.178 0.000 0.524 18 C C 0.614 175.676 174.990 0.120 0.000 1.332 18 C CA -0.307 58.837 59.018 0.210 0.000 2.553 18 C CB 3.459 31.436 27.740 0.395 0.000 3.360 18 C HN -0.516 7.766 8.230 0.087 0.000 0.541 19 G N 1.684 110.551 108.800 0.112 0.000 2.157 19 G HA2 -0.257 3.823 3.960 0.049 0.000 0.118 19 G HA3 -0.257 3.725 3.960 0.037 0.000 0.118 19 G C -0.863 174.044 174.900 0.012 0.000 1.032 19 G CA -0.177 44.955 45.100 0.054 0.000 0.697 19 G HN 0.010 8.396 8.290 0.160 0.000 0.495 20 K N -0.459 119.953 120.400 0.018 0.000 2.273 20 K HA 0.042 4.237 4.320 -0.208 0.000 0.240 20 K C -1.198 175.235 176.600 -0.279 0.000 1.056 20 K CA -1.181 54.990 56.287 -0.193 0.000 0.910 20 K CB 1.410 33.700 32.500 -0.349 0.000 1.196 20 K HN -0.407 7.919 8.250 0.127 0.000 0.509 21 N N -1.889 116.405 118.700 -0.677 0.000 2.225 21 N HA 0.417 5.186 4.740 -0.209 -0.154 0.298 21 N C -1.251 173.667 175.510 -0.985 0.000 1.076 21 N CA -0.680 52.056 53.050 -0.524 0.000 0.792 21 N CB 2.825 41.132 38.487 -0.300 0.000 1.498 21 N HN -0.063 7.783 8.380 -0.891 0.000 0.474 22 F N 2.955 122.843 119.950 -0.104 0.000 2.730 22 F HA 0.346 4.703 4.527 -0.284 0.000 0.335 22 F C 0.368 176.091 175.800 -0.128 0.000 1.212 22 F CA -0.565 57.307 58.000 -0.212 0.000 1.016 22 F CB 2.262 41.106 39.000 -0.259 0.000 1.290 22 F HN 0.614 8.953 8.300 0.065 0.000 0.495 23 C N 1.817 121.097 119.300 -0.033 0.000 2.385 23 C HA -0.317 4.228 4.460 0.142 0.000 0.275 23 C C -0.618 174.568 174.990 0.326 0.000 1.207 23 C CA 3.106 62.215 59.018 0.152 0.000 1.760 23 C CB 0.100 27.993 27.740 0.255 0.000 2.051 23 C HN 0.563 8.711 8.230 -0.136 0.000 0.467 24 Y N -5.989 114.439 120.300 0.214 0.000 2.331 24 Y HA 0.171 4.814 4.550 0.155 0.000 0.338 24 Y C 0.258 176.120 175.900 -0.062 0.000 0.976 24 Y CA -3.554 54.612 58.100 0.110 0.000 1.137 24 Y CB -0.949 37.546 38.460 0.059 0.000 1.172 24 Y HN -0.655 7.184 8.280 -0.729 0.004 0.478 25 I N 5.531 125.849 120.570 -0.419 0.000 2.185 25 I HA -0.509 3.181 4.170 -0.800 0.000 0.246 25 I C 0.950 176.902 176.117 -0.276 0.000 1.088 25 I CA 2.380 63.257 61.300 -0.705 0.000 1.347 25 I CB 0.290 37.783 38.000 -0.845 0.000 1.041 25 I HN 0.062 8.025 8.210 -0.412 0.000 0.415 26 S N -0.539 115.111 115.700 -0.082 0.000 2.372 26 S HA -0.456 3.984 4.470 -0.050 0.000 0.227 26 S C 1.876 176.458 174.600 -0.031 0.000 1.044 26 S CA 3.874 62.072 58.200 -0.003 0.000 1.050 26 S CB -0.809 62.456 63.200 0.107 0.000 0.901 26 S HN 0.023 8.309 8.310 -0.026 0.009 0.447 27 A N 0.686 123.497 122.820 -0.016 0.000 1.877 27 A HA -0.228 4.093 4.320 0.001 0.000 0.216 27 A C 1.858 179.128 177.584 -0.523 0.000 1.186 27 A CA 2.773 54.711 52.037 -0.164 0.000 0.620 27 A CB -0.873 17.903 19.000 -0.374 0.000 0.822 27 A HN -0.323 7.786 8.150 0.095 0.098 0.443 28 L N -1.076 119.675 121.223 -0.787 0.000 2.013 28 L HA -0.424 2.411 4.340 -2.508 0.000 0.212 28 L C 1.529 178.091 176.870 -0.512 0.000 1.073 28 L CA 3.139 57.303 54.840 -1.127 0.000 0.753 28 L CB -0.404 41.326 42.059 -0.547 0.000 0.890 28 L HN -0.788 7.060 8.230 -0.518 0.072 0.432 29 R N -2.150 118.174 120.500 -0.294 0.000 2.103 29 R HA -0.382 3.876 4.340 -0.137 0.000 0.242 29 R C 2.942 179.162 176.300 -0.133 0.000 1.142 29 R CA 2.766 58.768 56.100 -0.163 0.000 0.960 29 R CB -1.126 29.106 30.300 -0.113 0.000 0.858 29 R HN -0.155 7.944 8.270 -0.285 0.000 0.439 30 I N -3.006 117.485 120.570 -0.132 0.000 2.286 30 I HA -0.355 3.783 4.170 -0.054 0.000 0.248 30 I C 2.314 178.395 176.117 -0.061 0.000 1.115 30 I CA 3.283 64.540 61.300 -0.071 0.000 1.392 30 I CB -0.430 37.553 38.000 -0.028 0.000 1.065 30 I HN -0.831 7.197 8.210 -0.159 0.087 0.418 31 H N 0.466 119.407 119.070 -0.215 0.000 2.395 31 H HA -0.197 4.334 4.556 -0.041 0.000 0.299 31 H C 2.186 177.493 175.328 -0.035 0.000 1.070 31 H CA 3.434 59.408 56.048 -0.124 0.000 1.356 31 H CB 0.204 29.847 29.762 -0.198 0.000 1.401 31 H HN -0.264 7.801 8.280 -0.192 0.100 0.524 32 Q N -0.987 118.700 119.800 -0.187 0.000 2.248 32 Q HA -0.372 3.983 4.340 0.024 0.000 0.208 32 Q C 2.462 178.400 176.000 -0.103 0.000 0.984 32 Q CA 3.344 59.091 55.803 -0.093 0.000 0.875 32 Q CB -0.350 28.360 28.738 -0.046 0.000 0.910 32 Q HN 0.403 8.523 8.270 -0.122 0.077 0.433 33 R N -1.370 119.056 120.500 -0.124 0.000 2.170 33 R HA -0.320 3.984 4.340 -0.061 0.000 0.242 33 R C 1.889 178.115 176.300 -0.123 0.000 1.145 33 R CA 2.777 58.822 56.100 -0.092 0.000 0.984 33 R CB -0.251 30.006 30.300 -0.072 0.000 0.869 33 R HN -0.591 7.463 8.270 -0.124 0.141 0.455 34 V N -6.630 113.144 119.914 -0.234 0.000 2.759 34 V HA -0.286 3.725 4.120 -0.182 0.000 0.256 34 V C 0.679 176.588 176.094 -0.309 0.000 1.080 34 V CA 2.372 64.501 62.300 -0.286 0.000 1.101 34 V CB -0.069 31.512 31.823 -0.403 0.000 0.698 34 V HN -0.074 7.779 8.190 -0.310 0.151 0.477 35 H N -2.578 116.389 119.070 -0.171 0.000 2.465 35 H HA 0.022 4.531 4.556 -0.077 0.000 0.289 35 H C 0.828 176.115 175.328 -0.068 0.000 1.022 35 H CA 1.299 57.285 56.048 -0.102 0.000 1.340 35 H CB 0.768 30.473 29.762 -0.095 0.000 1.437 35 H HN -0.353 7.665 8.280 -0.151 0.172 0.539 36 M N -0.172 119.448 119.600 0.034 0.000 2.409 36 M HA -0.338 4.154 4.480 0.019 0.000 0.376 36 M C 0.572 176.871 176.300 -0.000 0.000 1.631 36 M CA 1.535 56.841 55.300 0.009 0.000 0.987 36 M CB -0.939 31.654 32.600 -0.013 0.000 2.090 36 M HN -0.698 7.502 8.290 0.010 0.096 0.474 37 G N 3.922 112.726 108.800 0.007 0.000 4.109 37 G HA2 0.074 4.032 3.960 -0.004 0.000 0.191 37 G HA3 0.074 4.036 3.960 0.003 0.000 0.191 37 G C 0.528 175.431 174.900 0.004 0.000 1.163 37 G CA 0.682 45.783 45.100 0.002 0.000 0.953 37 G HN 0.040 8.337 8.290 0.012 0.000 0.502 38 E N 2.215 122.421 120.200 0.009 0.000 2.424 38 E HA -0.010 4.343 4.350 0.005 0.000 0.237 38 E C -1.274 175.327 176.600 0.003 0.000 1.381 38 E CA -0.059 56.345 56.400 0.007 0.000 1.587 38 E CB -0.987 28.719 29.700 0.009 0.000 1.398 38 E HN 0.338 8.707 8.360 0.016 0.000 0.439 39 K N -0.562 119.839 120.400 0.000 0.000 2.525 39 K HA 0.211 4.530 4.320 -0.002 0.000 0.254 39 K C -1.110 175.488 176.600 -0.003 0.000 0.934 39 K CA -0.457 55.829 56.287 -0.002 0.000 0.802 39 K CB 1.770 34.268 32.500 -0.003 0.000 1.295 39 K HN -0.247 7.882 8.250 0.000 0.121 0.433 40 C N 1.101 120.399 119.300 -0.003 0.000 3.449 40 C HA 0.353 4.810 4.460 -0.004 0.000 0.404 40 C C 0.727 175.715 174.990 -0.004 0.000 1.383 40 C CA 0.283 59.299 59.018 -0.003 0.000 1.936 40 C CB 0.482 28.220 27.740 -0.003 0.000 2.738 40 C HN 0.279 8.507 8.230 -0.003 0.000 0.663 41 S N 0.274 115.972 115.700 -0.004 0.000 2.941 41 S HA 0.055 4.523 4.470 -0.004 0.000 0.251 41 S C -0.620 173.978 174.600 -0.004 0.000 1.029 41 S CA 0.017 58.215 58.200 -0.004 0.000 1.062 41 S CB 0.664 63.862 63.200 -0.003 0.000 0.977 41 S HN -0.471 7.837 8.310 -0.003 0.000 0.552 42 G N 3.069 111.866 108.800 -0.005 0.000 2.195 42 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.256 42 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.256 42 G C -1.227 173.670 174.900 -0.005 0.000 0.817 42 G CA -0.002 45.094 45.100 -0.006 0.000 1.235 42 G HN -0.208 8.079 8.290 -0.005 0.000 0.358 43 P HA -0.070 4.348 4.420 -0.004 0.000 0.215 43 P C 0.081 177.378 177.300 -0.005 0.000 1.157 43 P CA 0.557 63.654 63.100 -0.004 0.000 0.859 43 P CB 0.934 32.631 31.700 -0.004 0.000 0.786 44 S N -2.094 113.602 115.700 -0.006 0.000 2.648 44 S HA 0.252 4.718 4.470 -0.006 0.000 0.305 44 S C -1.362 173.232 174.600 -0.009 0.000 1.094 44 S CA -1.145 57.051 58.200 -0.007 0.000 0.983 44 S CB 1.967 65.163 63.200 -0.007 0.000 1.101 44 S HN -0.476 7.830 8.310 -0.006 0.000 0.514 45 S N 0.520 116.214 115.700 -0.009 0.000 2.593 45 S HA -0.018 4.445 4.470 -0.011 0.000 0.269 45 S C 0.429 175.021 174.600 -0.014 0.000 1.334 45 S CA 0.194 58.387 58.200 -0.011 0.000 1.015 45 S CB 0.517 63.711 63.200 -0.010 0.000 0.912 45 S HN 0.095 8.400 8.310 -0.008 0.000 0.541 46 G N 0.000 108.789 108.800 -0.018 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 46 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 46 G HN 0.000 8.280 8.290 -0.017 0.000 0.925