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 2ap8_1_A DATA FIRST_RESID 1 DATA SEQUENCE IXGPVLGLVG SALGGLLKKI 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 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 4 P HA 0.310 4.730 4.420 -0.000 0.000 0.245 4 P C 0.624 177.924 177.300 -0.000 0.000 1.203 4 P CA 0.055 63.155 63.100 -0.000 0.000 0.792 4 P CB 0.397 32.097 31.700 -0.000 0.000 0.997 5 V N -0.085 119.829 119.914 -0.000 0.000 2.535 5 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 5 V C 1.769 177.863 176.094 -0.000 0.000 1.045 5 V CA 2.731 65.031 62.300 -0.000 0.000 1.058 5 V CB -0.202 31.621 31.823 -0.000 0.000 0.689 5 V HN -0.296 7.843 8.190 -0.000 0.050 0.461 6 L N -0.072 121.151 121.223 -0.000 0.000 2.187 6 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 6 L C 1.500 178.370 176.870 -0.000 0.000 1.100 6 L CA 2.772 57.612 54.840 -0.000 0.000 0.765 6 L CB -0.780 41.279 42.059 -0.000 0.000 0.904 6 L HN -0.121 8.109 8.230 -0.000 0.000 0.437 7 G N -2.593 106.207 108.800 -0.000 0.000 2.408 7 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 7 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 7 G C 1.023 175.923 174.900 -0.000 0.000 1.156 7 G CA 1.710 46.810 45.100 -0.000 0.000 0.793 7 G HN -0.076 8.183 8.290 -0.000 0.031 0.535 8 L N -0.023 121.200 121.223 -0.000 0.000 2.217 8 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 8 L C 1.836 178.706 176.870 -0.000 0.000 1.107 8 L CA 2.112 56.953 54.840 -0.000 0.000 0.783 8 L CB -0.415 41.644 42.059 -0.000 0.000 0.919 8 L HN -0.868 7.271 8.230 -0.000 0.091 0.442 9 V N 0.576 120.490 119.914 -0.000 0.000 2.346 9 V HA -0.290 3.830 4.120 -0.000 0.000 0.244 9 V C 1.657 177.751 176.094 -0.000 0.000 1.037 9 V CA 4.181 66.481 62.300 -0.000 0.000 1.029 9 V CB -0.035 31.788 31.823 -0.000 0.000 0.663 9 V HN 0.332 8.492 8.190 -0.000 0.030 0.454 10 G N -2.998 105.802 108.800 -0.000 0.000 2.471 10 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 10 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 10 G C 1.588 176.488 174.900 -0.000 0.000 1.125 10 G CA 2.290 47.390 45.100 -0.000 0.000 0.775 10 G HN 0.002 8.183 8.290 -0.000 0.109 0.548 11 S N 2.171 117.871 115.700 -0.000 0.000 2.377 11 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 11 S C 1.595 176.195 174.600 -0.000 0.000 1.030 11 S CA 3.389 61.589 58.200 -0.000 0.000 0.970 11 S CB -0.014 63.186 63.200 -0.000 0.000 0.830 11 S HN -0.391 7.841 8.310 -0.000 0.078 0.473 12 A N 1.633 124.453 122.820 -0.000 0.000 2.021 12 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 12 A C 1.884 179.468 177.584 -0.000 0.000 1.163 12 A CA 2.567 54.604 52.037 -0.000 0.000 0.676 12 A CB -0.621 18.379 19.000 -0.000 0.000 0.818 12 A HN -0.301 7.673 8.150 -0.000 0.177 0.453 13 L N -2.381 118.842 121.223 -0.000 0.000 2.005 13 L HA -0.340 4.000 4.340 -0.000 0.000 0.207 13 L C 2.436 179.306 176.870 -0.000 0.000 1.072 13 L CA 2.657 57.496 54.840 -0.000 0.000 0.744 13 L CB -0.130 41.929 42.059 -0.000 0.000 0.895 13 L HN 0.690 8.804 8.230 -0.000 0.115 0.433 14 G N -3.882 104.918 108.800 -0.000 0.000 2.484 14 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 14 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 14 G C 0.754 175.654 174.900 -0.000 0.000 1.130 14 G CA 1.490 46.590 45.100 -0.000 0.000 0.784 14 G HN -0.263 7.917 8.290 -0.000 0.109 0.543 15 G N 1.923 110.723 108.800 -0.000 0.000 2.480 15 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 15 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 15 G C 1.052 175.952 174.900 -0.000 0.000 1.200 15 G CA 1.842 46.942 45.100 -0.000 0.000 0.782 15 G HN -0.610 7.529 8.290 -0.000 0.151 0.554 16 L N -0.661 120.562 121.223 -0.000 0.000 2.395 16 L HA -0.086 4.254 4.340 -0.000 0.000 0.218 16 L C 1.465 178.335 176.870 -0.000 0.000 1.130 16 L CA 1.342 56.182 54.840 -0.000 0.000 0.826 16 L CB -0.792 41.267 42.059 -0.000 0.000 0.941 16 L HN -0.644 7.586 8.230 -0.000 0.000 0.451 17 L N -1.524 119.699 121.223 -0.000 0.000 1.988 17 L HA -0.267 4.073 4.340 -0.000 0.000 0.207 17 L C 1.307 178.177 176.870 -0.000 0.000 1.071 17 L CA 2.592 57.432 54.840 -0.000 0.000 0.744 17 L CB 0.219 42.278 42.059 -0.000 0.000 0.893 17 L HN -0.584 7.502 8.230 -0.000 0.144 0.433 18 K N -4.451 115.949 120.400 -0.000 0.000 2.487 18 K HA -0.104 4.216 4.320 -0.000 0.000 0.192 18 K C 0.703 177.303 176.600 -0.000 0.000 1.027 18 K CA 0.271 56.558 56.287 -0.000 0.000 1.054 18 K CB -0.216 32.284 32.500 -0.000 0.000 0.824 18 K HN -0.254 7.996 8.250 -0.000 0.000 0.510 19 K N 0.329 120.729 120.400 -0.000 0.000 2.401 19 K HA -0.125 4.195 4.320 -0.000 0.000 0.278 19 K C 0.096 176.696 176.600 -0.000 0.000 1.018 19 K CA 0.161 56.448 56.287 -0.000 0.000 0.981 19 K CB 0.386 32.886 32.500 -0.000 0.000 0.933 19 K HN -0.647 7.422 8.250 -0.000 0.181 0.477 20 I N 0.000 120.570 120.570 -0.000 0.000 0.000 20 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 20 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 20 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 20 I HN 0.000 8.210 8.210 -0.000 0.000 0.000