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 1f93_1_H DATA FIRST_RESID 5 DATA SEQUENCE LSQLQTELLA ALLESGLSKE ALIQAL 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 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 5 L C 0.000 176.870 176.870 -0.000 0.000 1.165 5 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 6 S N -0.565 115.135 115.700 -0.000 0.000 2.690 6 S HA 0.371 4.841 4.470 -0.000 0.000 0.291 6 S C 0.479 175.079 174.600 -0.000 0.000 1.138 6 S CA -0.789 57.411 58.200 -0.000 0.000 1.013 6 S CB 2.028 65.228 63.200 -0.000 0.000 1.053 6 S HN 0.646 8.956 8.310 -0.000 0.000 0.539 7 Q N -0.081 119.719 119.800 -0.000 0.000 2.096 7 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 7 Q C 1.850 177.850 176.000 -0.000 0.000 0.993 7 Q CA 1.563 57.366 55.803 -0.000 0.000 0.862 7 Q CB -0.746 27.992 28.738 -0.000 0.000 0.915 7 Q HN 0.765 9.035 8.270 -0.000 0.000 0.416 8 L N 0.796 122.019 121.223 -0.000 0.000 2.095 8 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 8 L C 2.155 179.025 176.870 -0.000 0.000 1.080 8 L CA 1.584 56.425 54.840 -0.000 0.000 0.759 8 L CB -0.439 41.620 42.059 -0.000 0.000 0.914 8 L HN 0.136 8.366 8.230 -0.000 0.000 0.439 9 Q N -1.161 118.639 119.800 -0.000 0.000 2.226 9 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 9 Q C 1.821 177.821 176.000 -0.000 0.000 0.975 9 Q CA 1.895 57.699 55.803 -0.000 0.000 0.866 9 Q CB -0.206 28.532 28.738 -0.000 0.000 0.915 9 Q HN 0.547 8.817 8.270 -0.000 0.000 0.440 10 T N 0.825 115.379 114.554 -0.000 0.000 2.812 10 T HA -0.104 4.246 4.350 -0.000 0.000 0.264 10 T C 1.507 176.207 174.700 -0.000 0.000 1.042 10 T CA 0.834 62.934 62.100 -0.000 0.000 1.140 10 T CB -0.046 68.822 68.868 -0.000 0.000 0.870 10 T HN 0.225 8.465 8.240 -0.000 0.000 0.445 11 E N 1.422 121.622 120.200 -0.000 0.000 2.058 11 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 11 E C 2.349 178.949 176.600 -0.000 0.000 0.997 11 E CA 0.925 57.325 56.400 -0.000 0.000 0.801 11 E CB -0.540 29.160 29.700 -0.000 0.000 0.746 11 E HN 0.464 8.824 8.360 -0.000 0.000 0.450 12 L N 0.331 121.554 121.223 -0.000 0.000 2.079 12 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 12 L C 2.640 179.510 176.870 -0.000 0.000 1.081 12 L CA 0.680 55.520 54.840 -0.000 0.000 0.752 12 L CB -0.482 41.577 42.059 -0.000 0.000 0.896 12 L HN 0.134 8.364 8.230 -0.000 0.000 0.433 13 L N -0.002 121.221 121.223 -0.000 0.000 2.044 13 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 13 L C 2.659 179.529 176.870 -0.000 0.000 1.075 13 L CA 1.893 56.733 54.840 -0.000 0.000 0.747 13 L CB -0.765 41.294 42.059 -0.000 0.000 0.903 13 L HN 0.123 8.353 8.230 -0.000 0.000 0.435 14 A N -0.031 122.789 122.820 -0.000 0.000 1.842 14 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 14 A C 2.464 180.048 177.584 -0.000 0.000 1.206 14 A CA 2.575 54.612 52.037 -0.000 0.000 0.630 14 A CB -1.552 17.448 19.000 -0.000 0.000 0.839 14 A HN 0.584 8.734 8.150 -0.000 0.000 0.447 15 A N -1.215 121.605 122.820 -0.000 0.000 1.986 15 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 15 A C 2.098 179.682 177.584 -0.000 0.000 1.171 15 A CA 1.922 53.959 52.037 -0.000 0.000 0.640 15 A CB -0.595 18.405 19.000 -0.000 0.000 0.811 15 A HN 0.655 8.805 8.150 -0.000 0.000 0.451 16 L N -0.707 120.516 121.223 -0.000 0.000 2.141 16 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 16 L C 2.196 179.066 176.870 -0.000 0.000 1.094 16 L CA 1.429 56.269 54.840 -0.000 0.000 0.763 16 L CB -0.389 41.670 42.059 -0.000 0.000 0.908 16 L HN 0.428 8.658 8.230 -0.000 0.000 0.437 17 L N -1.357 119.866 121.223 -0.000 0.000 2.084 17 L HA -0.086 4.254 4.340 -0.000 0.000 0.202 17 L C 2.238 179.108 176.870 -0.000 0.000 1.074 17 L CA 0.778 55.618 54.840 -0.000 0.000 0.757 17 L CB -0.543 41.516 42.059 -0.000 0.000 0.918 17 L HN 0.175 8.405 8.230 -0.000 0.000 0.444 18 E N 0.305 120.505 120.200 -0.000 0.000 2.393 18 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 18 E C 1.822 178.422 176.600 -0.000 0.000 1.025 18 E CA 1.260 57.660 56.400 -0.000 0.000 0.856 18 E CB -0.145 29.555 29.700 -0.000 0.000 0.771 18 E HN 0.494 8.854 8.360 -0.000 0.000 0.526 19 S N -0.366 115.334 115.700 -0.000 0.000 2.650 19 S HA 0.170 4.640 4.470 -0.000 0.000 0.219 19 S C 1.241 175.841 174.600 -0.000 0.000 0.960 19 S CA 0.134 58.334 58.200 -0.000 0.000 0.925 19 S CB 0.285 63.485 63.200 -0.000 0.000 0.775 19 S HN 0.318 8.628 8.310 -0.000 0.000 0.525 20 G N 0.488 109.288 108.800 -0.000 0.000 2.325 20 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.248 20 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.248 20 G C -0.666 174.234 174.900 -0.000 0.000 1.108 20 G CA -0.015 45.085 45.100 -0.000 0.000 0.881 20 G HN 0.694 8.984 8.290 -0.000 0.000 0.494 21 L N 1.862 123.085 121.223 -0.000 0.000 2.415 21 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 21 L C 0.703 177.573 176.870 -0.000 0.000 0.984 21 L CA -0.313 54.527 54.840 -0.000 0.000 0.853 21 L CB 1.579 43.638 42.059 -0.000 0.000 1.215 21 L HN 0.684 8.914 8.230 -0.000 0.000 0.419 22 S N 2.944 118.644 115.700 -0.000 0.000 2.549 22 S HA 0.153 4.623 4.470 -0.000 0.000 0.286 22 S C 1.093 175.693 174.600 -0.000 0.000 1.314 22 S CA -0.347 57.853 58.200 -0.000 0.000 1.062 22 S CB 0.716 63.916 63.200 -0.000 0.000 0.865 22 S HN 0.723 9.033 8.310 -0.000 0.000 0.498 23 K N 1.574 121.974 120.400 -0.000 0.000 2.113 23 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 23 K C 1.909 178.509 176.600 -0.000 0.000 1.047 23 K CA 1.713 58.000 56.287 -0.000 0.000 0.928 23 K CB -0.181 32.319 32.500 -0.000 0.000 0.716 23 K HN 0.640 8.890 8.250 -0.000 0.000 0.446 24 E N 0.946 121.146 120.200 -0.000 0.000 2.005 24 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 24 E C 2.194 178.794 176.600 -0.000 0.000 1.010 24 E CA 1.528 57.928 56.400 -0.000 0.000 0.825 24 E CB -0.617 29.083 29.700 -0.000 0.000 0.769 24 E HN 0.339 8.699 8.360 -0.000 0.000 0.456 25 A N 1.064 123.884 122.820 -0.000 0.000 2.084 25 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 25 A C 2.194 179.778 177.584 -0.000 0.000 1.161 25 A CA 1.337 53.374 52.037 -0.000 0.000 0.653 25 A CB -0.483 18.517 19.000 -0.000 0.000 0.802 25 A HN 0.198 8.348 8.150 -0.000 0.000 0.457 26 L N -0.284 120.939 121.223 -0.000 0.000 2.034 26 L HA 0.056 4.396 4.340 -0.000 0.000 0.203 26 L C 2.250 179.120 176.870 -0.000 0.000 1.074 26 L CA 1.584 56.424 54.840 -0.000 0.000 0.748 26 L CB -0.474 41.584 42.059 -0.000 0.000 0.905 26 L HN 0.414 8.644 8.230 -0.000 0.000 0.439 27 I N -0.594 119.976 120.570 -0.000 0.000 2.335 27 I HA -0.329 3.841 4.170 -0.000 0.000 0.251 27 I C 2.533 178.650 176.117 -0.000 0.000 1.129 27 I CA 1.461 62.761 61.300 -0.000 0.000 1.402 27 I CB -0.399 37.601 38.000 -0.000 0.000 1.069 27 I HN 0.517 8.727 8.210 -0.000 0.000 0.424 28 Q N 1.418 121.218 119.800 -0.000 0.000 1.993 28 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 28 Q C 2.409 178.409 176.000 -0.000 0.000 0.984 28 Q CA 2.133 57.936 55.803 -0.000 0.000 0.837 28 Q CB -0.181 28.557 28.738 -0.000 0.000 0.902 28 Q HN 0.501 8.771 8.270 -0.000 0.000 0.423 29 A N 0.732 123.552 122.820 -0.000 0.000 1.986 29 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 29 A C 1.269 178.853 177.584 -0.000 0.000 1.171 29 A CA 0.746 52.783 52.037 -0.000 0.000 0.640 29 A CB -0.599 18.401 19.000 -0.000 0.000 0.811 29 A HN 0.446 8.596 8.150 -0.000 0.000 0.451 30 L N 0.000 121.223 121.223 -0.000 0.000 2.949 30 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 30 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 30 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 30 L HN 0.000 8.230 8.230 -0.000 0.000 0.502