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 2jgo_1_B DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKCA ALESKLQALE KKLEALEHG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.669 176.600 0.115 0.000 1.382 1 E CA 0.000 56.455 56.400 0.091 0.000 0.976 1 E CB 0.000 29.764 29.700 0.106 0.000 0.812 2 W N 2.237 123.537 121.300 0.000 0.000 2.379 2 W HA -0.105 4.553 4.660 -0.003 0.000 0.307 2 W C 1.099 177.618 176.519 0.000 0.000 1.200 2 W CA 2.195 59.540 57.345 0.000 0.000 1.297 2 W CB 0.141 29.602 29.460 0.000 0.000 1.140 2 W HN 0.112 nan 8.180 nan 0.000 0.507 3 E N 0.754 121.009 120.200 0.093 0.000 2.118 3 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 3 E C 2.331 178.871 176.600 -0.099 0.000 0.992 3 E CA 2.105 58.499 56.400 -0.010 0.000 0.804 3 E CB -0.797 28.941 29.700 0.064 0.000 0.741 3 E HN 0.242 nan 8.360 nan 0.000 0.458 4 A N 0.574 123.348 122.820 -0.076 0.000 1.930 4 A HA -0.081 4.237 4.320 -0.003 0.000 0.217 4 A C 2.135 179.632 177.584 -0.145 0.000 1.175 4 A CA 0.824 52.812 52.037 -0.082 0.000 0.627 4 A CB -0.467 18.506 19.000 -0.046 0.000 0.815 4 A HN 0.272 nan 8.150 nan 0.000 0.443 5 L N -0.621 120.463 121.223 -0.231 0.000 2.109 5 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 5 L C 2.419 179.069 176.870 -0.367 0.000 1.086 5 L CA 1.426 56.086 54.840 -0.301 0.000 0.760 5 L CB -0.394 41.416 42.059 -0.414 0.000 0.910 5 L HN 0.510 nan 8.230 nan 0.000 0.437 6 E N -0.164 119.750 120.200 -0.476 0.000 2.110 6 E HA -0.295 4.054 4.350 -0.003 0.000 0.193 6 E C 2.013 178.501 176.600 -0.187 0.000 0.988 6 E CA 1.133 57.319 56.400 -0.358 0.000 0.804 6 E CB 0.046 29.546 29.700 -0.334 0.000 0.745 6 E HN 0.380 nan 8.360 nan 0.000 0.458 7 K N 1.549 121.859 120.400 -0.149 0.000 2.057 7 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 7 K C 2.171 178.719 176.600 -0.085 0.000 1.050 7 K CA 1.104 57.337 56.287 -0.091 0.000 0.935 7 K CB 0.050 32.511 32.500 -0.065 0.000 0.715 7 K HN -0.116 nan 8.250 nan 0.000 0.439 8 K N 0.409 120.748 120.400 -0.101 0.000 2.032 8 K HA -0.169 4.149 4.320 -0.003 0.000 0.209 8 K C 2.014 178.565 176.600 -0.081 0.000 1.048 8 K CA 1.920 58.157 56.287 -0.083 0.000 0.927 8 K CB -0.180 32.267 32.500 -0.088 0.000 0.712 8 K HN 0.262 nan 8.250 nan 0.000 0.441 9 C N 0.382 119.619 119.300 -0.106 0.000 2.440 9 C HA 0.006 4.464 4.460 -0.003 0.000 0.278 9 C C 2.858 177.809 174.990 -0.066 0.000 1.295 9 C CA 0.648 59.612 59.018 -0.089 0.000 1.738 9 C CB -0.973 26.698 27.740 -0.116 0.000 1.987 9 C HN 0.645 nan 8.230 nan 0.000 0.492 10 A N 0.775 123.554 122.820 -0.069 0.000 1.902 10 A HA 0.067 4.386 4.320 -0.003 0.000 0.217 10 A C 2.376 179.938 177.584 -0.037 0.000 1.181 10 A CA 2.053 54.062 52.037 -0.047 0.000 0.623 10 A CB -0.854 18.119 19.000 -0.044 0.000 0.818 10 A HN 0.563 nan 8.150 nan 0.000 0.443 11 A N -0.163 122.633 122.820 -0.040 0.000 1.898 11 A HA -0.014 4.305 4.320 -0.003 0.000 0.216 11 A C 2.148 179.715 177.584 -0.028 0.000 1.181 11 A CA 1.413 53.431 52.037 -0.031 0.000 0.620 11 A CB -0.622 18.359 19.000 -0.032 0.000 0.819 11 A HN 0.473 nan 8.150 nan 0.000 0.442 12 L N -0.814 120.389 121.223 -0.033 0.000 2.042 12 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 12 L C 2.641 179.498 176.870 -0.022 0.000 1.076 12 L CA 1.970 56.793 54.840 -0.028 0.000 0.749 12 L CB -0.578 41.462 42.059 -0.032 0.000 0.893 12 L HN 0.596 nan 8.230 nan 0.000 0.432 13 E N 0.013 120.199 120.200 -0.024 0.000 2.051 13 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 13 E C 2.265 178.856 176.600 -0.015 0.000 0.991 13 E CA 1.565 57.954 56.400 -0.018 0.000 0.799 13 E CB 0.104 29.794 29.700 -0.018 0.000 0.748 13 E HN 0.328 nan 8.360 nan 0.000 0.449 14 S N 0.427 116.117 115.700 -0.016 0.000 2.359 14 S HA -0.168 4.300 4.470 -0.003 0.000 0.224 14 S C 1.781 176.374 174.600 -0.011 0.000 1.035 14 S CA 1.394 59.587 58.200 -0.013 0.000 1.018 14 S CB -0.169 63.023 63.200 -0.014 0.000 0.876 14 S HN 0.235 nan 8.310 nan 0.000 0.448 15 K N 0.776 121.168 120.400 -0.013 0.000 2.057 15 K HA -0.007 4.311 4.320 -0.003 0.000 0.207 15 K C 2.134 178.729 176.600 -0.008 0.000 1.049 15 K CA 0.967 57.248 56.287 -0.011 0.000 0.931 15 K CB -0.309 32.183 32.500 -0.012 0.000 0.714 15 K HN 0.269 nan 8.250 nan 0.000 0.440 16 L N 1.245 122.463 121.223 -0.009 0.000 2.093 16 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 16 L C 2.300 179.168 176.870 -0.004 0.000 1.085 16 L CA 1.327 56.163 54.840 -0.007 0.000 0.755 16 L CB -0.070 41.985 42.059 -0.007 0.000 0.904 16 L HN 0.236 nan 8.230 nan 0.000 0.435 17 Q N -0.473 119.324 119.800 -0.005 0.000 2.096 17 Q HA -0.226 4.113 4.340 -0.003 0.000 0.204 17 Q C 2.299 178.297 176.000 -0.003 0.000 0.982 17 Q CA 1.687 57.487 55.803 -0.004 0.000 0.850 17 Q CB -0.305 28.430 28.738 -0.005 0.000 0.901 17 Q HN 0.691 nan 8.270 nan 0.000 0.422 18 A N 0.771 123.588 122.820 -0.005 0.000 1.902 18 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 18 A C 2.029 179.612 177.584 -0.001 0.000 1.181 18 A CA 1.064 53.099 52.037 -0.004 0.000 0.623 18 A CB -0.575 18.422 19.000 -0.005 0.000 0.818 18 A HN 0.288 nan 8.150 nan 0.000 0.443 19 L N -0.835 120.388 121.223 -0.001 0.000 2.156 19 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 19 L C 2.539 179.412 176.870 0.005 0.000 1.095 19 L CA 1.312 56.153 54.840 0.001 0.000 0.770 19 L CB -0.600 41.459 42.059 -0.000 0.000 0.914 19 L HN 0.504 nan 8.230 nan 0.000 0.439 20 E N 0.377 120.580 120.200 0.004 0.000 2.077 20 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 20 E C 2.123 178.730 176.600 0.011 0.000 0.989 20 E CA 1.164 57.569 56.400 0.008 0.000 0.800 20 E CB 0.000 29.704 29.700 0.007 0.000 0.746 20 E HN 0.424 nan 8.360 nan 0.000 0.452 21 K N 0.892 121.295 120.400 0.006 0.000 2.097 21 K HA -0.135 4.183 4.320 -0.003 0.000 0.205 21 K C 2.157 178.761 176.600 0.008 0.000 1.050 21 K CA 0.884 57.172 56.287 0.003 0.000 0.938 21 K CB -0.035 32.462 32.500 -0.005 0.000 0.718 21 K HN -0.053 nan 8.250 nan 0.000 0.442 22 K N 1.069 121.474 120.400 0.009 0.000 2.057 22 K HA -0.142 4.177 4.320 -0.003 0.000 0.206 22 K C 2.109 178.723 176.600 0.023 0.000 1.050 22 K CA 0.805 57.099 56.287 0.012 0.000 0.935 22 K CB -0.034 32.471 32.500 0.008 0.000 0.715 22 K HN -0.013 nan 8.250 nan 0.000 0.439 23 L N 1.759 122.996 121.223 0.023 0.000 2.046 23 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 23 L C 1.929 178.833 176.870 0.056 0.000 1.077 23 L CA 1.819 56.677 54.840 0.030 0.000 0.747 23 L CB -0.429 41.644 42.059 0.022 0.000 0.896 23 L HN 0.183 nan 8.230 nan 0.000 0.432 24 E N 0.166 120.405 120.200 0.066 0.000 2.085 24 E HA -0.233 4.116 4.350 -0.003 0.000 0.194 24 E C 2.193 178.904 176.600 0.185 0.000 0.994 24 E CA 1.318 57.793 56.400 0.126 0.000 0.801 24 E CB -0.503 29.243 29.700 0.077 0.000 0.743 24 E HN 0.644 nan 8.360 nan 0.000 0.453 25 A N 1.488 124.359 122.820 0.085 0.000 1.873 25 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 25 A C 2.399 180.054 177.584 0.118 0.000 1.193 25 A CA 1.506 53.586 52.037 0.073 0.000 0.629 25 A CB -0.885 18.132 19.000 0.028 0.000 0.826 25 A HN 0.207 nan 8.150 nan 0.000 0.447 26 L N -0.879 120.392 121.223 0.080 0.000 2.141 26 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 26 L C 2.483 179.381 176.870 0.047 0.000 1.094 26 L CA 1.356 56.228 54.840 0.055 0.000 0.763 26 L CB -0.622 41.456 42.059 0.031 0.000 0.908 26 L HN 0.487 nan 8.230 nan 0.000 0.437 27 E N -0.476 119.759 120.200 0.058 0.000 2.204 27 E HA -0.211 4.138 4.350 -0.003 0.000 0.195 27 E C 1.170 177.665 176.600 -0.174 0.000 0.990 27 E CA 1.103 57.471 56.400 -0.053 0.000 0.821 27 E CB -0.018 29.636 29.700 -0.076 0.000 0.750 27 E HN 0.633 nan 8.360 nan 0.000 0.477 28 H N -1.044 118.025 119.070 -0.001 0.000 2.520 28 H HA 0.342 4.898 4.556 -0.000 0.000 0.284 28 H C 0.424 175.751 175.328 -0.001 0.000 1.037 28 H CA 0.360 56.407 56.048 -0.001 0.000 1.168 28 H CB 1.025 30.786 29.762 -0.001 0.000 1.497 28 H HN 0.219 nan 8.280 nan 0.000 0.547 29 G N 0.000 108.849 108.800 0.082 0.000 0.000 29 G HA2 0.000 3.958 3.960 -0.003 0.000 0.000 29 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 29 G CA 0.000 45.129 45.100 0.049 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000