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 1g2y_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVSKLSQLQT EXLAALLESG LSKEALIQAL 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 2.064 121.978 119.914 -0.000 0.000 3.683 2 V HA 0.056 4.176 4.120 -0.000 0.000 0.493 2 V C 0.476 176.570 176.094 -0.000 0.000 0.682 2 V CA 0.200 62.500 62.300 -0.000 0.000 2.008 2 V CB -2.436 29.387 31.823 -0.000 0.000 2.427 2 V HN 2.550 10.740 8.190 -0.000 0.000 0.505 3 S N 4.459 120.159 115.700 -0.000 0.000 2.614 3 S HA 0.456 4.926 4.470 -0.000 0.000 0.265 3 S C 0.992 175.592 174.600 -0.000 0.000 1.303 3 S CA 0.035 58.235 58.200 -0.000 0.000 1.000 3 S CB 1.587 64.787 63.200 -0.000 0.000 0.935 3 S HN 0.705 9.015 8.310 -0.000 0.000 0.551 4 K N -0.240 120.160 120.400 -0.000 0.000 2.074 4 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 4 K C 1.916 178.516 176.600 -0.000 0.000 1.048 4 K CA 1.445 57.732 56.287 -0.000 0.000 0.926 4 K CB -0.575 31.925 32.500 -0.000 0.000 0.713 4 K HN 0.537 8.787 8.250 -0.000 0.000 0.444 5 L N 0.885 122.108 121.223 -0.000 0.000 2.056 5 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 5 L C 2.430 179.300 176.870 -0.000 0.000 1.078 5 L CA 1.748 56.588 54.840 -0.000 0.000 0.749 5 L CB -0.715 41.344 42.059 -0.000 0.000 0.901 5 L HN 0.073 8.303 8.230 -0.000 0.000 0.433 6 S N -1.158 114.542 115.700 -0.000 0.000 2.368 6 S HA -0.295 4.175 4.470 -0.000 0.000 0.225 6 S C 2.081 176.681 174.600 -0.000 0.000 1.030 6 S CA 1.658 59.858 58.200 -0.000 0.000 0.999 6 S CB -0.355 62.845 63.200 -0.000 0.000 0.844 6 S HN 0.656 8.966 8.310 -0.000 0.000 0.459 7 Q N 0.389 120.189 119.800 -0.000 0.000 2.084 7 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 7 Q C 2.036 178.036 176.000 -0.000 0.000 0.978 7 Q CA 1.671 57.474 55.803 -0.000 0.000 0.844 7 Q CB -0.628 28.110 28.738 -0.000 0.000 0.898 7 Q HN 0.558 8.828 8.270 -0.000 0.000 0.426 8 L N 0.305 121.528 121.223 -0.000 0.000 2.017 8 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 8 L C 2.049 178.919 176.870 -0.000 0.000 1.073 8 L CA 1.959 56.799 54.840 -0.000 0.000 0.745 8 L CB -0.563 41.496 42.059 -0.000 0.000 0.894 8 L HN 0.307 8.537 8.230 -0.000 0.000 0.432 9 Q N -1.299 118.501 119.800 -0.000 0.000 2.050 9 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 9 Q C 2.031 178.031 176.000 -0.000 0.000 0.980 9 Q CA 2.348 58.151 55.803 -0.000 0.000 0.840 9 Q CB -0.375 28.363 28.738 -0.000 0.000 0.898 9 Q HN 0.537 8.807 8.270 -0.000 0.000 0.424 10 T N 1.137 115.691 114.554 -0.000 0.000 2.684 10 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 10 T C 0.616 175.316 174.700 -0.000 0.000 1.036 10 T CA 1.010 63.109 62.100 -0.000 0.000 1.148 10 T CB -0.208 68.660 68.868 -0.000 0.000 0.863 10 T HN 0.307 8.547 8.240 -0.000 0.000 0.436 14 A N 0.770 123.590 122.820 -0.000 0.000 1.902 14 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 14 A C 2.283 179.867 177.584 -0.000 0.000 1.181 14 A CA 2.344 54.381 52.037 -0.000 0.000 0.623 14 A CB -0.572 18.428 19.000 -0.000 0.000 0.818 14 A HN 0.432 8.582 8.150 -0.000 0.000 0.443 15 A N -0.417 122.403 122.820 -0.000 0.000 1.933 15 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 15 A C 2.168 179.752 177.584 -0.000 0.000 1.175 15 A CA 1.431 53.468 52.037 -0.000 0.000 0.628 15 A CB -0.559 18.441 19.000 -0.000 0.000 0.814 15 A HN 0.476 8.626 8.150 -0.000 0.000 0.444 16 L N -0.708 120.515 121.223 -0.000 0.000 2.046 16 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 16 L C 2.564 179.434 176.870 -0.000 0.000 1.077 16 L CA 1.136 55.976 54.840 -0.000 0.000 0.747 16 L CB -0.533 41.526 42.059 -0.000 0.000 0.896 16 L HN 0.383 8.613 8.230 -0.000 0.000 0.432 17 L N -0.087 121.136 121.223 -0.000 0.000 2.046 17 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 17 L C 3.180 180.050 176.870 -0.000 0.000 1.077 17 L CA 1.699 56.539 54.840 -0.000 0.000 0.747 17 L CB -1.143 40.916 42.059 -0.000 0.000 0.896 17 L HN 0.355 8.585 8.230 -0.000 0.000 0.432 18 E N 0.321 120.521 120.200 -0.000 0.000 2.160 18 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 18 E C 2.224 178.824 176.600 -0.000 0.000 0.991 18 E CA 1.552 57.952 56.400 -0.000 0.000 0.810 18 E CB -0.866 28.834 29.700 -0.000 0.000 0.742 18 E HN 0.664 9.024 8.360 -0.000 0.000 0.466 19 S N -1.915 113.785 115.700 -0.000 0.000 2.515 19 S HA 0.344 4.814 4.470 -0.000 0.000 0.231 19 S C 1.953 176.553 174.600 -0.000 0.000 0.987 19 S CA 1.161 59.361 58.200 -0.000 0.000 0.936 19 S CB 0.139 63.339 63.200 -0.000 0.000 0.766 19 S HN 1.680 9.990 8.310 -0.000 0.000 0.528 20 G N 0.050 108.850 108.800 -0.000 0.000 2.192 20 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.193 20 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.193 20 G C -0.206 174.694 174.900 -0.000 0.000 0.999 20 G CA -0.143 44.957 45.100 -0.000 0.000 0.659 20 G HN 0.622 8.912 8.290 -0.000 0.000 0.503 21 L N 2.552 123.775 121.223 -0.000 0.000 2.455 21 L HA 0.663 5.003 4.340 -0.000 0.000 0.272 21 L C 1.023 177.893 176.870 -0.000 0.000 1.174 21 L CA 0.491 55.331 54.840 -0.000 0.000 0.869 21 L CB 1.074 43.133 42.059 -0.000 0.000 1.130 21 L HN 0.377 8.607 8.230 -0.000 0.000 0.474 22 S N 3.770 119.470 115.700 -0.000 0.000 2.560 22 S HA 0.067 4.537 4.470 -0.000 0.000 0.284 22 S C 1.289 175.889 174.600 -0.000 0.000 1.327 22 S CA -0.100 58.100 58.200 -0.000 0.000 1.055 22 S CB 0.422 63.622 63.200 -0.000 0.000 0.868 22 S HN 0.807 9.117 8.310 -0.000 0.000 0.506 23 K N 2.343 122.743 120.400 -0.000 0.000 2.211 23 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 23 K C 1.736 178.336 176.600 -0.000 0.000 1.047 23 K CA 1.277 57.565 56.287 -0.000 0.000 0.935 23 K CB -0.065 32.435 32.500 -0.000 0.000 0.728 23 K HN 0.602 8.852 8.250 -0.000 0.000 0.452 24 E N 0.598 120.798 120.200 -0.000 0.000 2.130 24 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 24 E C 1.966 178.566 176.600 -0.000 0.000 0.998 24 E CA 1.277 57.677 56.400 -0.000 0.000 0.806 24 E CB -0.243 29.457 29.700 -0.000 0.000 0.738 24 E HN 0.343 8.703 8.360 -0.000 0.000 0.459 25 A N 1.089 123.909 122.820 -0.000 0.000 1.908 25 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 25 A C 2.359 179.943 177.584 -0.000 0.000 1.181 25 A CA 1.224 53.261 52.037 -0.000 0.000 0.627 25 A CB -0.593 18.407 19.000 -0.000 0.000 0.818 25 A HN 0.206 8.356 8.150 -0.000 0.000 0.445 26 L N -0.818 120.405 121.223 -0.000 0.000 2.109 26 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 26 L C 2.424 179.294 176.870 -0.000 0.000 1.086 26 L CA 0.904 55.744 54.840 -0.000 0.000 0.760 26 L CB -0.663 41.396 42.059 -0.000 0.000 0.910 26 L HN 0.342 8.572 8.230 -0.000 0.000 0.437 27 I N 0.183 120.753 120.570 -0.000 0.000 2.286 27 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 27 I C 2.787 178.904 176.117 -0.000 0.000 1.115 27 I CA 1.310 62.610 61.300 -0.000 0.000 1.392 27 I CB -0.256 37.744 38.000 -0.000 0.000 1.065 27 I HN 0.434 8.644 8.210 -0.000 0.000 0.418 28 Q N 1.431 121.231 119.800 -0.000 0.000 2.124 28 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 28 Q C 2.264 178.264 176.000 -0.000 0.000 0.977 28 Q CA 1.830 57.633 55.803 -0.000 0.000 0.850 28 Q CB -0.085 28.653 28.738 -0.000 0.000 0.901 28 Q HN 0.519 8.789 8.270 -0.000 0.000 0.429 29 A N 0.814 123.634 122.820 -0.000 0.000 2.015 29 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 29 A C 1.246 178.830 177.584 -0.000 0.000 1.163 29 A CA 0.332 52.369 52.037 -0.000 0.000 0.646 29 A CB -0.417 18.583 19.000 -0.000 0.000 0.806 29 A HN 0.388 8.538 8.150 -0.000 0.000 0.448 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