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 2emb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHTR KRYECSKCQA TFNLRKHLIQ HQKTHAAKSG PSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.825 114.876 115.700 0.002 0.000 3.486 2 S HA -0.313 4.159 4.470 0.003 0.000 0.371 2 S C -0.826 173.776 174.600 0.003 0.000 1.001 2 S CA 0.089 58.291 58.200 0.002 0.000 1.164 2 S CB 0.224 63.424 63.200 0.001 0.000 0.911 2 S HN -0.036 8.276 8.310 0.002 0.000 0.472 3 S N -0.011 115.691 115.700 0.004 0.000 2.614 3 S HA 0.082 4.553 4.470 0.001 0.000 0.265 3 S C 0.358 174.961 174.600 0.006 0.000 1.303 3 S CA 0.309 58.512 58.200 0.004 0.000 1.000 3 S CB 0.888 64.092 63.200 0.006 0.000 0.935 3 S HN -0.558 7.744 8.310 0.005 0.011 0.551 4 G N 0.293 109.096 108.800 0.004 0.000 2.368 4 G HA2 0.386 4.351 3.960 0.008 0.000 0.320 4 G HA3 0.386 4.343 3.960 -0.004 0.000 0.320 4 G C -0.330 174.577 174.900 0.012 0.000 1.158 4 G CA -0.618 44.485 45.100 0.004 0.000 0.912 4 G HN 0.015 8.305 8.290 0.000 0.000 0.456 5 S N 3.344 119.064 115.700 0.033 0.000 2.374 5 S HA -0.308 4.221 4.470 0.100 0.000 0.227 5 S C 0.518 175.136 174.600 0.030 0.000 1.037 5 S CA 1.176 59.427 58.200 0.084 0.000 1.024 5 S CB 0.081 63.353 63.200 0.121 0.000 0.861 5 S HN 0.244 8.573 8.310 0.030 0.000 0.456 6 S N 3.018 118.691 115.700 -0.045 0.000 3.106 6 S HA -0.170 4.138 4.470 -0.270 0.000 0.363 6 S C -0.485 173.982 174.600 -0.222 0.000 1.191 6 S CA 0.560 58.659 58.200 -0.169 0.000 1.191 6 S CB 0.062 63.206 63.200 -0.095 0.000 0.884 6 S HN -0.411 7.886 8.310 -0.012 0.005 0.526 7 G N 5.048 113.572 108.800 -0.459 0.000 2.344 7 G HA2 -0.041 3.771 3.960 -0.248 0.000 0.252 7 G HA3 -0.041 3.832 3.960 -0.146 0.000 0.252 7 G C -1.869 172.913 174.900 -0.196 0.000 1.415 7 G CA -0.546 44.387 45.100 -0.280 0.000 1.224 7 G HN -0.029 7.727 8.290 -0.890 0.000 0.616 8 H N 1.236 120.297 119.070 -0.015 0.000 2.572 8 H HA 0.265 4.810 4.556 -0.018 0.000 0.248 8 H C -0.812 174.501 175.328 -0.024 0.000 1.397 8 H CA -0.674 55.364 56.048 -0.017 0.000 1.319 8 H CB -0.725 29.030 29.762 -0.012 0.000 1.452 8 H HN -0.093 7.976 8.280 -0.351 0.000 0.535 9 T N 1.849 116.435 114.554 0.054 0.000 2.932 9 T HA 0.115 4.469 4.350 0.007 0.000 0.318 9 T C -1.258 173.422 174.700 -0.033 0.000 1.265 9 T CA -0.249 61.849 62.100 -0.003 0.000 1.036 9 T CB 1.065 69.910 68.868 -0.039 0.000 1.209 9 T HN -0.007 8.262 8.240 0.049 0.000 0.484 10 R N 4.878 125.341 120.500 -0.062 0.000 2.531 10 R HA 0.146 4.457 4.340 -0.049 0.000 0.273 10 R C 0.262 176.479 176.300 -0.138 0.000 1.070 10 R CA -0.004 56.050 56.100 -0.076 0.000 1.112 10 R CB 0.821 31.084 30.300 -0.061 0.000 1.049 10 R HN 0.256 8.488 8.270 -0.062 0.000 0.508 11 K N 0.881 121.217 120.400 -0.107 0.000 2.555 11 K HA -0.056 4.181 4.320 -0.138 0.000 0.193 11 K C -0.477 176.021 176.600 -0.170 0.000 1.032 11 K CA 0.946 57.161 56.287 -0.121 0.000 1.004 11 K CB -0.310 32.155 32.500 -0.059 0.000 0.804 11 K HN 0.327 8.535 8.250 -0.070 0.000 0.496 12 R N -4.278 116.110 120.500 -0.187 0.000 2.888 12 R HA 0.212 4.487 4.340 -0.108 0.000 0.266 12 R C -0.917 175.242 176.300 -0.235 0.000 1.020 12 R CA -1.756 54.262 56.100 -0.138 0.000 0.963 12 R CB 3.522 33.829 30.300 0.012 0.000 1.197 12 R HN -0.768 7.315 8.270 -0.155 0.094 0.481 13 Y N 0.103 120.460 120.300 0.096 0.000 2.335 13 Y HA 0.122 4.714 4.550 0.070 0.000 0.339 13 Y C -1.000 175.003 175.900 0.171 0.000 0.987 13 Y CA -0.425 57.736 58.100 0.102 0.000 1.140 13 Y CB 0.551 39.053 38.460 0.071 0.000 1.173 13 Y HN -0.123 8.409 8.280 0.419 0.000 0.486 14 E N 2.512 122.852 120.200 0.233 0.000 2.248 14 E HA 0.434 5.110 4.350 0.271 -0.164 0.272 14 E C -1.065 175.662 176.600 0.211 0.000 1.008 14 E CA -0.992 55.537 56.400 0.215 0.000 0.856 14 E CB 2.122 31.893 29.700 0.118 0.000 1.120 14 E HN 0.225 8.682 8.360 0.162 0.000 0.397 15 C N 3.902 123.348 119.300 0.244 0.000 2.273 15 C HA 0.236 4.792 4.460 0.160 0.000 0.328 15 C C -0.016 175.042 174.990 0.115 0.000 1.275 15 C CA -1.093 58.051 59.018 0.210 0.000 1.704 15 C CB 0.236 28.201 27.740 0.375 0.000 2.326 15 C HN 0.453 8.843 8.230 0.268 0.000 0.517 16 S N 4.933 120.666 115.700 0.055 0.000 2.859 16 S HA -0.042 4.443 4.470 0.024 0.000 0.245 16 S C -0.242 174.325 174.600 -0.055 0.000 1.008 16 S CA 1.061 59.267 58.200 0.011 0.000 1.089 16 S CB -0.685 62.520 63.200 0.010 0.000 0.798 16 S HN 0.764 9.110 8.310 0.059 0.000 0.477 17 K N -1.569 118.766 120.400 -0.109 0.000 2.556 17 K HA 0.133 4.322 4.320 -0.218 0.000 0.201 17 K C -0.697 175.802 176.600 -0.168 0.000 1.423 17 K CA 0.871 56.976 56.287 -0.303 0.000 1.010 17 K CB 0.622 32.562 32.500 -0.934 0.000 1.409 17 K HN 0.247 8.353 8.250 -0.026 0.129 0.538 18 C N -3.467 115.839 119.300 0.011 0.000 3.785 18 C HA 0.476 4.990 4.460 0.089 0.000 0.312 18 C C -0.328 174.733 174.990 0.118 0.000 1.566 18 C CA -1.661 57.437 59.018 0.134 0.000 1.837 18 C CB 1.062 28.996 27.740 0.324 0.000 2.826 18 C HN -0.191 8.077 8.230 0.064 0.000 0.667 19 Q N -1.410 118.452 119.800 0.102 0.000 2.478 19 Q HA -0.469 4.025 4.340 0.082 -0.105 0.286 19 Q C -1.558 174.492 176.000 0.084 0.000 1.299 19 Q CA 0.966 56.819 55.803 0.082 0.000 0.826 19 Q CB -3.383 25.384 28.738 0.049 0.000 1.199 19 Q HN 0.056 8.381 8.270 0.092 0.000 0.451 20 A N -2.137 120.766 122.820 0.137 0.000 2.320 20 A HA 0.298 4.598 4.320 -0.034 0.000 0.334 20 A C -1.275 176.344 177.584 0.058 0.000 1.147 20 A CA -0.797 51.259 52.037 0.032 0.000 0.820 20 A CB 2.270 21.249 19.000 -0.034 0.000 1.218 20 A HN -0.529 7.752 8.150 0.217 0.000 0.482 21 T N -2.185 112.274 114.554 -0.159 0.000 2.925 21 T HA 0.691 5.333 4.350 0.217 -0.161 0.285 21 T C -1.026 173.478 174.700 -0.327 0.000 1.021 21 T CA -2.513 59.566 62.100 -0.035 0.000 1.042 21 T CB 1.521 70.374 68.868 -0.024 0.000 1.037 21 T HN -0.101 7.992 8.240 -0.245 0.000 0.481 22 F N 1.007 120.993 119.950 0.060 0.000 2.613 22 F HA 0.267 4.815 4.527 0.036 0.000 0.314 22 F C -0.136 175.731 175.800 0.111 0.000 1.075 22 F CA -1.156 56.884 58.000 0.066 0.000 0.945 22 F CB 3.590 42.623 39.000 0.054 0.000 1.310 22 F HN -0.233 8.320 8.300 0.422 0.000 0.467 23 N N 0.011 118.843 118.700 0.219 0.000 2.436 23 N HA 0.065 4.905 4.740 0.168 0.000 0.178 23 N C -0.028 175.546 175.510 0.108 0.000 1.026 23 N CA 0.881 54.010 53.050 0.132 0.000 0.880 23 N CB 0.722 39.223 38.487 0.022 0.000 1.061 23 N HN 0.462 8.958 8.380 0.194 0.000 0.434 24 L N 0.231 121.425 121.223 -0.047 0.000 2.334 24 L HA 0.065 4.347 4.340 -0.097 0.000 0.277 24 L C 0.607 177.353 176.870 -0.207 0.000 1.075 24 L CA -0.550 54.191 54.840 -0.165 0.000 0.804 24 L CB 0.926 42.700 42.059 -0.476 0.000 1.174 24 L HN -0.248 7.941 8.230 -0.070 0.000 0.438 25 R N 3.114 123.396 120.500 -0.363 0.000 2.075 25 R HA -0.256 3.325 4.340 -1.266 0.000 0.232 25 R C 1.708 177.806 176.300 -0.337 0.000 1.126 25 R CA 3.356 59.045 56.100 -0.685 0.000 0.963 25 R CB -0.001 29.957 30.300 -0.570 0.000 0.858 25 R HN 0.590 8.726 8.270 -0.224 0.000 0.435 26 K N -2.513 117.800 120.400 -0.145 0.000 2.148 26 K HA -0.195 4.076 4.320 -0.082 0.000 0.204 26 K C 1.747 178.363 176.600 0.027 0.000 1.050 26 K CA 2.660 58.920 56.287 -0.044 0.000 0.942 26 K CB -0.997 31.513 32.500 0.018 0.000 0.724 26 K HN 0.371 8.545 8.250 -0.125 0.000 0.446 27 H N -1.091 117.917 119.070 -0.103 0.000 2.387 27 H HA -0.231 4.323 4.556 -0.004 0.000 0.299 27 H C 2.238 177.465 175.328 -0.168 0.000 1.090 27 H CA 2.905 58.930 56.048 -0.040 0.000 1.332 27 H CB 0.023 29.838 29.762 0.089 0.000 1.386 27 H HN 0.059 8.313 8.280 0.151 0.117 0.516 28 L N -0.931 120.134 121.223 -0.262 0.000 2.156 28 L HA -0.157 3.544 4.340 -1.065 0.000 0.208 28 L C 1.094 177.808 176.870 -0.260 0.000 1.095 28 L CA 2.484 56.964 54.840 -0.600 0.000 0.770 28 L CB -0.290 41.384 42.059 -0.643 0.000 0.914 28 L HN -0.723 7.374 8.230 -0.204 0.011 0.439 29 I N -0.715 119.752 120.570 -0.172 0.000 2.151 29 I HA -0.444 3.863 4.170 -0.095 -0.194 0.243 29 I C 2.375 178.449 176.117 -0.072 0.000 1.080 29 I CA 2.194 63.432 61.300 -0.102 0.000 1.339 29 I CB -1.499 36.452 38.000 -0.083 0.000 1.039 29 I HN -0.664 7.349 8.210 -0.182 0.088 0.409 30 Q N -1.991 117.771 119.800 -0.063 0.000 2.123 30 Q HA -0.295 4.012 4.340 -0.055 0.000 0.199 30 Q C 2.718 178.688 176.000 -0.051 0.000 0.966 30 Q CA 2.770 58.541 55.803 -0.053 0.000 0.845 30 Q CB 0.231 28.937 28.738 -0.055 0.000 0.907 30 Q HN -0.519 7.712 8.270 -0.066 0.000 0.439 31 H N 1.734 120.721 119.070 -0.138 0.000 2.387 31 H HA -0.307 4.197 4.556 -0.087 0.000 0.299 31 H C 2.484 177.740 175.328 -0.120 0.000 1.099 31 H CA 3.461 59.436 56.048 -0.123 0.000 1.315 31 H CB 0.027 29.691 29.762 -0.163 0.000 1.380 31 H HN -0.531 7.688 8.280 0.009 0.067 0.513 32 Q N -2.502 117.243 119.800 -0.091 0.000 2.364 32 Q HA -0.304 4.082 4.340 0.076 0.000 0.209 32 Q C 2.460 178.409 176.000 -0.086 0.000 0.977 32 Q CA 2.485 58.269 55.803 -0.032 0.000 0.885 32 Q CB -0.244 28.506 28.738 0.020 0.000 0.941 32 Q HN 0.078 8.322 8.270 -0.027 0.010 0.464 33 K N -0.447 119.879 120.400 -0.123 0.000 2.057 33 K HA -0.232 4.050 4.320 -0.062 0.000 0.207 33 K C 2.238 178.757 176.600 -0.136 0.000 1.049 33 K CA 2.572 58.798 56.287 -0.101 0.000 0.931 33 K CB -0.668 31.780 32.500 -0.087 0.000 0.714 33 K HN 0.060 8.043 8.250 -0.123 0.193 0.440 34 T N -1.844 112.556 114.554 -0.256 0.000 3.072 34 T HA -0.168 4.078 4.350 -0.173 0.000 0.266 34 T C 0.648 175.180 174.700 -0.281 0.000 1.127 34 T CA 1.899 63.828 62.100 -0.286 0.000 1.107 34 T CB 0.021 68.659 68.868 -0.383 0.000 0.910 34 T HN -0.530 7.517 8.240 -0.321 0.000 0.513 35 H N -0.512 118.466 119.070 -0.152 0.000 2.517 35 H HA 0.130 4.635 4.556 -0.084 0.000 0.282 35 H C -0.367 174.925 175.328 -0.060 0.000 1.023 35 H CA -1.280 54.707 56.048 -0.101 0.000 1.169 35 H CB -0.278 29.422 29.762 -0.102 0.000 1.454 35 H HN -0.579 7.368 8.280 -0.205 0.210 0.556 36 A N 1.449 124.288 122.820 0.033 0.000 2.728 36 A HA 0.038 4.373 4.320 0.026 0.000 0.258 36 A C -0.962 176.631 177.584 0.015 0.000 1.454 36 A CA -0.808 51.239 52.037 0.017 0.000 1.146 36 A CB -1.743 17.253 19.000 -0.007 0.000 0.985 36 A HN -0.478 7.570 8.150 -0.017 0.092 0.603 37 A N 0.767 123.606 122.820 0.032 0.000 2.805 37 A HA 0.038 4.366 4.320 0.014 0.000 0.301 37 A C -0.813 176.780 177.584 0.016 0.000 1.557 37 A CA -0.519 51.532 52.037 0.024 0.000 1.254 37 A CB -0.813 18.209 19.000 0.037 0.000 1.114 37 A HN -0.477 7.584 8.150 0.058 0.124 0.553 38 K N 5.519 125.924 120.400 0.009 0.000 2.484 38 K HA -0.134 4.189 4.320 0.006 0.000 0.280 38 K C 0.345 176.948 176.600 0.006 0.000 1.013 38 K CA -0.291 55.999 56.287 0.006 0.000 1.029 38 K CB 0.780 33.281 32.500 0.003 0.000 0.902 38 K HN -0.090 8.164 8.250 0.007 0.000 0.481 39 S N 2.628 118.331 115.700 0.005 0.000 2.931 39 S HA -0.216 4.257 4.470 0.005 0.000 0.342 39 S C 0.109 174.712 174.600 0.004 0.000 1.220 39 S CA 1.313 59.516 58.200 0.004 0.000 1.045 39 S CB 0.148 63.350 63.200 0.003 0.000 0.758 39 S HN 0.157 8.469 8.310 0.004 0.000 0.508 40 G N 5.765 114.568 108.800 0.005 0.000 4.184 40 G HA2 0.274 4.235 3.960 0.003 0.000 0.282 40 G HA3 0.274 4.236 3.960 0.004 0.000 0.282 40 G C -1.708 173.194 174.900 0.004 0.000 1.223 40 G CA -0.605 44.498 45.100 0.004 0.000 0.773 40 G HN 0.049 8.342 8.290 0.006 0.000 0.519 41 P HA 0.016 4.439 4.420 0.004 0.000 0.234 41 P C -0.748 176.553 177.300 0.003 0.000 1.167 41 P CA 0.256 63.358 63.100 0.004 0.000 0.763 41 P CB 0.608 32.309 31.700 0.003 0.000 0.835 42 S N -0.909 114.793 115.700 0.003 0.000 2.481 42 S HA 0.089 4.560 4.470 0.002 0.000 0.243 42 S C -0.911 173.690 174.600 0.002 0.000 1.152 42 S CA -0.385 57.816 58.200 0.002 0.000 1.168 42 S CB 0.003 63.204 63.200 0.002 0.000 0.835 42 S HN -0.384 7.851 8.310 0.003 0.077 0.474 43 S N 1.771 117.473 115.700 0.002 0.000 2.530 43 S HA 0.135 4.606 4.470 0.002 0.000 0.322 43 S C 0.368 174.969 174.600 0.002 0.000 1.085 43 S CA -0.778 57.424 58.200 0.002 0.000 1.096 43 S CB 1.099 64.301 63.200 0.003 0.000 0.988 43 S HN -0.625 7.607 8.310 0.003 0.079 0.466 44 G N 0.000 108.801 108.800 0.002 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 44 G CA 0.000 45.101 45.100 0.002 0.000 0.000 44 G HN 0.000 8.291 8.290 0.002 0.000 0.000