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 3ah8_1_G DATA FIRST_RESID 18 DATA SEQUENCE QARKLVEQLK MEANIDRIKV SKAAADLMAY CEAHAKEDPL LTPVPASENP 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.214 18 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 18 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 18 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 19 A N 0.842 123.662 122.820 -0.001 0.000 1.852 19 A HA 0.216 4.536 4.320 -0.000 0.000 0.205 19 A C 0.945 178.528 177.584 -0.001 0.000 1.757 19 A CA 0.206 52.243 52.037 -0.001 0.000 1.088 19 A CB 0.065 19.064 19.000 -0.001 0.000 1.079 19 A HN 0.076 nan 8.150 nan 0.000 0.524 20 R N 0.567 121.066 120.500 -0.001 0.000 2.560 20 R HA -0.058 4.282 4.340 -0.000 0.000 0.296 20 R C 0.261 176.561 176.300 -0.001 0.000 0.873 20 R CA 1.693 57.792 56.100 -0.001 0.000 1.140 20 R CB -0.025 30.275 30.300 -0.001 0.000 0.875 20 R HN 0.502 nan 8.270 nan 0.000 0.419 21 K N 2.739 123.138 120.400 -0.001 0.000 1.424 21 K HA -0.067 4.253 4.320 -0.000 0.000 0.093 21 K C 0.905 177.504 176.600 -0.002 0.000 2.275 21 K CA 0.160 56.446 56.287 -0.002 0.000 1.003 21 K CB -0.500 31.999 32.500 -0.002 0.000 2.490 21 K HN 0.451 nan 8.250 nan 0.000 0.346 22 L N 1.452 122.674 121.223 -0.002 0.000 2.095 22 L HA 0.043 4.383 4.340 -0.000 0.000 0.204 22 L C 1.601 178.470 176.870 -0.002 0.000 1.080 22 L CA 1.427 56.266 54.840 -0.002 0.000 0.759 22 L CB -0.084 41.974 42.059 -0.002 0.000 0.914 22 L HN 0.040 nan 8.230 nan 0.000 0.439 23 V N 0.007 119.920 119.914 -0.002 0.000 2.439 23 V HA -0.353 3.767 4.120 -0.000 0.000 0.253 23 V C 2.572 178.665 176.094 -0.002 0.000 1.074 23 V CA 1.973 64.272 62.300 -0.002 0.000 1.076 23 V CB -1.039 30.783 31.823 -0.001 0.000 0.664 23 V HN 0.581 nan 8.190 nan 0.000 0.461 24 E N 0.247 120.446 120.200 -0.002 0.000 2.023 24 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 24 E C 2.327 178.926 176.600 -0.002 0.000 1.003 24 E CA 1.584 57.982 56.400 -0.002 0.000 0.809 24 E CB -0.393 29.306 29.700 -0.002 0.000 0.755 24 E HN 0.501 nan 8.360 nan 0.000 0.449 25 Q N -0.104 119.694 119.800 -0.002 0.000 2.197 25 Q HA -0.160 4.180 4.340 -0.000 0.000 0.207 25 Q C 2.352 178.351 176.000 -0.003 0.000 0.984 25 Q CA 1.409 57.211 55.803 -0.003 0.000 0.869 25 Q CB -0.195 28.542 28.738 -0.003 0.000 0.906 25 Q HN 0.443 nan 8.270 nan 0.000 0.426 26 L N -0.069 121.153 121.223 -0.002 0.000 2.093 26 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 26 L C 2.544 179.413 176.870 -0.002 0.000 1.085 26 L CA 1.126 55.964 54.840 -0.002 0.000 0.755 26 L CB -0.478 41.580 42.059 -0.002 0.000 0.904 26 L HN 0.106 nan 8.230 nan 0.000 0.435 27 K N 0.367 120.766 120.400 -0.002 0.000 2.103 27 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 27 K C 2.184 178.783 176.600 -0.002 0.000 1.052 27 K CA 1.025 57.311 56.287 -0.002 0.000 0.945 27 K CB 0.032 32.531 32.500 -0.002 0.000 0.722 27 K HN 0.210 nan 8.250 nan 0.000 0.443 28 M N 0.072 119.670 119.600 -0.002 0.000 2.460 28 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 28 M C 1.565 177.863 176.300 -0.003 0.000 1.071 28 M CA 1.312 56.611 55.300 -0.003 0.000 1.096 28 M CB 0.137 32.735 32.600 -0.003 0.000 1.408 28 M HN 0.207 nan 8.290 nan 0.000 0.463 29 E N -0.531 119.667 120.200 -0.003 0.000 2.290 29 E HA 0.063 4.413 4.350 -0.000 0.000 0.197 29 E C 1.839 178.437 176.600 -0.003 0.000 0.948 29 E CA 0.482 56.880 56.400 -0.004 0.000 0.895 29 E CB 0.275 29.973 29.700 -0.004 0.000 0.865 29 E HN 0.407 nan 8.360 nan 0.000 0.486 30 A N 0.863 123.681 122.820 -0.003 0.000 1.970 30 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 30 A C 1.649 179.232 177.584 -0.002 0.000 1.170 30 A CA 1.049 53.084 52.037 -0.002 0.000 0.645 30 A CB -0.353 18.645 19.000 -0.002 0.000 0.816 30 A HN 0.122 nan 8.150 nan 0.000 0.447 31 N N -0.040 118.658 118.700 -0.002 0.000 2.521 31 N HA 0.105 4.845 4.740 -0.000 0.000 0.188 31 N C 0.660 176.169 175.510 -0.002 0.000 1.146 31 N CA 0.404 53.453 53.050 -0.002 0.000 0.893 31 N CB -0.513 37.973 38.487 -0.002 0.000 0.975 31 N HN 0.776 nan 8.380 nan 0.000 0.451 32 I N -1.913 118.656 120.570 -0.003 0.000 3.322 32 I HA 0.171 4.341 4.170 -0.000 0.000 0.296 32 I C 0.431 176.546 176.117 -0.003 0.000 1.101 32 I CA -1.164 60.134 61.300 -0.003 0.000 1.166 32 I CB 0.316 38.314 38.000 -0.004 0.000 1.475 32 I HN -0.028 nan 8.210 nan 0.000 0.665 33 D N 1.654 122.052 120.400 -0.004 0.000 2.449 33 D HA 0.102 4.742 4.640 -0.000 0.000 0.236 33 D C -0.518 175.780 176.300 -0.004 0.000 1.149 33 D CA 0.156 54.154 54.000 -0.003 0.000 0.878 33 D CB 0.921 41.719 40.800 -0.004 0.000 1.198 33 D HN 0.651 nan 8.370 nan 0.000 0.446 34 R N 1.118 121.616 120.500 -0.003 0.000 2.668 34 R HA 0.689 5.029 4.340 -0.000 0.000 0.272 34 R C -1.155 175.144 176.300 -0.002 0.000 1.019 34 R CA -0.813 55.285 56.100 -0.003 0.000 0.894 34 R CB 1.660 31.959 30.300 -0.002 0.000 1.228 34 R HN 0.537 nan 8.270 nan 0.000 0.460 35 I N 2.144 122.713 120.570 -0.002 0.000 2.607 35 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 35 I C -0.798 175.319 176.117 0.000 0.000 1.129 35 I CA -0.991 60.309 61.300 -0.000 0.000 1.042 35 I CB 2.253 40.253 38.000 -0.001 0.000 1.242 35 I HN 0.382 nan 8.210 nan 0.000 0.421 36 K N 3.231 123.632 120.400 0.002 0.000 2.489 36 K HA 0.074 4.393 4.320 -0.000 0.000 0.278 36 K C 0.781 177.383 176.600 0.003 0.000 1.000 36 K CA 0.191 56.480 56.287 0.002 0.000 1.012 36 K CB 0.891 33.393 32.500 0.003 0.000 0.903 36 K HN 0.395 nan 8.250 nan 0.000 0.485 37 V N 2.584 122.500 119.914 0.003 0.000 2.252 37 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 37 V C 2.107 178.205 176.094 0.006 0.000 1.056 37 V CA 2.326 64.628 62.300 0.003 0.000 1.022 37 V CB -0.827 30.998 31.823 0.003 0.000 0.641 37 V HN 1.028 nan 8.190 nan 0.000 0.445 38 S N 0.349 116.053 115.700 0.006 0.000 2.378 38 S HA -0.417 4.053 4.470 -0.000 0.000 0.229 38 S C 1.989 176.595 174.600 0.010 0.000 1.052 38 S CA 2.367 60.572 58.200 0.008 0.000 1.084 38 S CB -0.586 62.618 63.200 0.007 0.000 0.950 38 S HN 0.645 nan 8.310 nan 0.000 0.440 39 K N 1.578 121.983 120.400 0.009 0.000 2.057 39 K HA 0.115 4.435 4.320 -0.000 0.000 0.206 39 K C 2.399 179.007 176.600 0.012 0.000 1.050 39 K CA 0.946 57.240 56.287 0.011 0.000 0.935 39 K CB -0.596 31.910 32.500 0.009 0.000 0.715 39 K HN 0.450 nan 8.250 nan 0.000 0.439 40 A N 0.843 123.668 122.820 0.008 0.000 1.933 40 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 40 A C 2.245 179.835 177.584 0.011 0.000 1.175 40 A CA 1.896 53.937 52.037 0.006 0.000 0.628 40 A CB -0.664 18.337 19.000 0.001 0.000 0.814 40 A HN 0.456 nan 8.150 nan 0.000 0.444 41 A N -0.434 122.393 122.820 0.013 0.000 1.898 41 A HA 0.328 4.647 4.320 -0.000 0.000 0.214 41 A C 2.479 180.078 177.584 0.026 0.000 1.183 41 A CA 1.635 53.682 52.037 0.017 0.000 0.622 41 A CB -0.910 18.099 19.000 0.014 0.000 0.824 41 A HN 0.935 nan 8.150 nan 0.000 0.444 42 A N 0.339 123.174 122.820 0.024 0.000 1.877 42 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 42 A C 1.767 179.376 177.584 0.042 0.000 1.186 42 A CA 1.942 53.997 52.037 0.029 0.000 0.620 42 A CB -0.687 18.326 19.000 0.022 0.000 0.822 42 A HN 0.415 nan 8.150 nan 0.000 0.443 43 D N 0.165 120.589 120.400 0.040 0.000 2.116 43 D HA -0.134 4.505 4.640 -0.000 0.000 0.193 43 D C 1.744 178.095 176.300 0.086 0.000 0.998 43 D CA 1.295 55.327 54.000 0.054 0.000 0.836 43 D CB -0.269 40.553 40.800 0.037 0.000 0.951 43 D HN 0.465 nan 8.370 nan 0.000 0.449 44 L N -0.189 121.075 121.223 0.068 0.000 2.558 44 L HA 0.194 4.534 4.340 -0.000 0.000 0.225 44 L C 2.161 179.106 176.870 0.125 0.000 1.128 44 L CA 0.026 54.919 54.840 0.087 0.000 0.868 44 L CB -0.197 41.873 42.059 0.018 0.000 1.006 44 L HN 0.042 nan 8.230 nan 0.000 0.454 45 M N 0.313 119.969 119.600 0.092 0.000 2.236 45 M HA -0.067 4.413 4.480 -0.000 0.000 0.266 45 M C 2.317 178.672 176.300 0.093 0.000 1.070 45 M CA 1.577 56.926 55.300 0.083 0.000 1.137 45 M CB 0.093 32.723 32.600 0.051 0.000 1.378 45 M HN 0.240 nan 8.290 nan 0.000 0.426 46 A N -0.426 122.451 122.820 0.094 0.000 1.897 46 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 46 A C 1.927 179.573 177.584 0.104 0.000 1.181 46 A CA 1.339 53.421 52.037 0.075 0.000 0.620 46 A CB -1.245 17.791 19.000 0.061 0.000 0.821 46 A HN 0.720 nan 8.150 nan 0.000 0.443 47 Y N -0.011 120.329 120.300 0.067 0.000 2.040 47 Y HA -0.370 4.180 4.550 -0.000 0.000 0.275 47 Y C 2.682 178.705 175.900 0.205 0.000 1.171 47 Y CA 1.897 60.081 58.100 0.141 0.000 1.123 47 Y CB -1.052 37.472 38.460 0.106 0.000 0.963 47 Y HN 0.377 nan 8.280 nan 0.000 0.493 48 C N 1.234 120.685 119.300 0.251 0.000 2.367 48 C HA -0.272 4.187 4.460 -0.000 0.000 0.276 48 C C 2.780 177.775 174.990 0.009 0.000 1.195 48 C CA 2.053 61.154 59.018 0.138 0.000 1.756 48 C CB -1.261 26.576 27.740 0.161 0.000 2.046 48 C HN 0.706 nan 8.230 nan 0.000 0.453 49 E N -0.129 120.075 120.200 0.008 0.000 2.147 49 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 49 E C 2.021 178.563 176.600 -0.096 0.000 1.005 49 E CA 1.682 58.064 56.400 -0.030 0.000 0.810 49 E CB -0.429 29.261 29.700 -0.017 0.000 0.736 49 E HN 0.755 nan 8.360 nan 0.000 0.460 50 A N -0.286 122.426 122.820 -0.180 0.000 2.278 50 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 50 A C 0.705 177.926 177.584 -0.604 0.000 1.213 50 A CA 0.409 52.239 52.037 -0.346 0.000 0.840 50 A CB -0.261 18.511 19.000 -0.379 0.000 0.866 50 A HN 0.208 nan 8.150 nan 0.000 0.489 51 H N -2.690 116.242 119.070 -0.230 0.000 3.398 51 H HA 0.387 4.942 4.556 -0.000 0.000 0.260 51 H C 1.936 177.192 175.328 -0.119 0.000 1.189 51 H CA 0.336 56.254 56.048 -0.217 0.000 1.145 51 H CB 0.595 30.131 29.762 -0.376 0.000 1.599 51 H HN 0.396 nan 8.280 nan 0.000 0.615 52 A N 1.410 124.220 122.820 -0.017 0.000 1.865 52 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 52 A C 2.155 179.736 177.584 -0.004 0.000 1.191 52 A CA 1.641 53.676 52.037 -0.004 0.000 0.623 52 A CB -0.222 18.769 19.000 -0.014 0.000 0.826 52 A HN 0.161 nan 8.150 nan 0.000 0.444 53 K N 0.007 120.394 120.400 -0.020 0.000 2.360 53 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 53 K C 1.174 177.772 176.600 -0.004 0.000 1.046 53 K CA 1.194 57.472 56.287 -0.015 0.000 0.945 53 K CB -0.148 32.336 32.500 -0.027 0.000 0.750 53 K HN 0.663 nan 8.250 nan 0.000 0.464 54 E N 0.394 120.599 120.200 0.008 0.000 2.479 54 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 54 E C -0.513 176.104 176.600 0.028 0.000 1.049 54 E CA -0.053 56.364 56.400 0.027 0.000 0.870 54 E CB 0.301 30.039 29.700 0.063 0.000 0.944 54 E HN 0.104 nan 8.360 nan 0.000 0.492 55 D N 0.356 120.770 120.400 0.023 0.000 2.477 55 D HA 0.117 4.757 4.640 -0.000 0.000 0.239 55 D C -2.007 174.301 176.300 0.015 0.000 1.102 55 D CA -2.594 51.419 54.000 0.022 0.000 0.901 55 D CB 1.293 42.109 40.800 0.026 0.000 1.026 55 D HN -0.175 nan 8.370 nan 0.000 0.515 56 P HA -0.098 nan 4.420 nan 0.000 0.218 56 P C 1.262 178.567 177.300 0.009 0.000 1.146 56 P CA 0.941 64.047 63.100 0.009 0.000 0.813 56 P CB 0.271 31.976 31.700 0.009 0.000 0.778 57 L N -2.491 118.738 121.223 0.010 0.000 2.375 57 L HA 0.037 4.377 4.340 -0.000 0.000 0.215 57 L C 2.087 178.963 176.870 0.010 0.000 1.108 57 L CA 0.423 55.269 54.840 0.010 0.000 0.830 57 L CB -0.523 41.543 42.059 0.011 0.000 0.959 57 L HN 0.009 nan 8.230 nan 0.000 0.457 58 L N -0.305 120.925 121.223 0.011 0.000 2.221 58 L HA 0.141 4.481 4.340 -0.000 0.000 0.202 58 L C 0.894 177.768 176.870 0.007 0.000 1.074 58 L CA 1.095 55.942 54.840 0.011 0.000 0.795 58 L CB 0.219 42.287 42.059 0.015 0.000 0.960 58 L HN 0.209 nan 8.230 nan 0.000 0.458 59 T N -0.945 113.613 114.554 0.006 0.000 2.963 59 T HA 0.562 4.912 4.350 -0.000 0.000 0.328 59 T C -2.691 172.010 174.700 0.003 0.000 1.048 59 T CA -1.933 60.169 62.100 0.003 0.000 1.033 59 T CB 0.771 69.639 68.868 -0.000 0.000 1.010 59 T HN -0.083 nan 8.240 nan 0.000 0.469 60 P HA 0.170 nan 4.420 nan 0.000 0.263 60 P C 0.633 177.935 177.300 0.002 0.000 1.195 60 P CA -0.470 62.632 63.100 0.003 0.000 0.762 60 P CB 0.285 31.987 31.700 0.002 0.000 0.799 61 V N 2.981 122.897 119.914 0.003 0.000 2.843 61 V HA 0.204 4.324 4.120 -0.000 0.000 0.305 61 V C -1.940 174.155 176.094 0.001 0.000 1.065 61 V CA -1.775 60.526 62.300 0.002 0.000 1.116 61 V CB -1.081 30.743 31.823 0.003 0.000 0.968 61 V HN 0.443 nan 8.190 nan 0.000 0.487 62 P HA -0.070 nan 4.420 nan 0.000 0.274 62 P C 0.805 178.106 177.300 0.001 0.000 1.209 62 P CA 1.038 64.138 63.100 0.001 0.000 0.790 62 P CB 0.219 31.919 31.700 0.000 0.000 0.834 63 A N 0.784 123.604 122.820 0.001 0.000 2.066 63 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 63 A C 1.768 179.353 177.584 0.001 0.000 1.157 63 A CA 1.240 53.278 52.037 0.001 0.000 0.670 63 A CB -0.890 18.111 19.000 0.001 0.000 0.804 63 A HN 0.478 nan 8.150 nan 0.000 0.453 64 S N 0.477 116.177 115.700 0.001 0.000 2.851 64 S HA 0.090 4.560 4.470 -0.000 0.000 0.227 64 S C -0.128 174.473 174.600 0.001 0.000 0.958 64 S CA 0.182 58.383 58.200 0.001 0.000 0.990 64 S CB -0.289 62.912 63.200 0.001 0.000 0.790 64 S HN 0.530 nan 8.310 nan 0.000 0.509 65 E N 1.629 121.830 120.200 0.002 0.000 2.360 65 E HA 0.199 4.549 4.350 -0.000 0.000 0.253 65 E C 0.513 177.114 176.600 0.002 0.000 1.189 65 E CA -0.256 56.145 56.400 0.002 0.000 1.252 65 E CB -0.114 29.588 29.700 0.003 0.000 1.408 65 E HN 0.365 nan 8.360 nan 0.000 0.464 66 N N 0.528 119.230 118.700 0.002 0.000 2.205 66 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 66 N C -1.020 174.491 175.510 0.002 0.000 1.015 66 N CA 0.421 53.472 53.050 0.002 0.000 0.862 66 N CB -1.342 37.146 38.487 0.002 0.000 0.986 66 N HN 0.318 nan 8.380 nan 0.000 0.429 67 P HA 0.000 nan 4.420 nan 0.000 0.000 67 P CA 0.000 63.102 63.100 0.002 0.000 0.000 67 P CB 0.000 31.702 31.700 0.003 0.000 0.000