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_A DATA FIRST_RESID 1 DATA SEQUENCE MVSKLSQLQT EXLAALLESG LSKEALIQAL G 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 0.126 120.040 119.914 -0.000 0.000 2.295 2 V HA 0.247 4.367 4.120 -0.000 0.000 0.246 2 V C 0.914 177.008 176.094 -0.000 0.000 1.049 2 V CA 2.933 65.233 62.300 -0.000 0.000 1.024 2 V CB 0.150 31.973 31.823 -0.000 0.000 0.648 2 V HN 2.241 10.431 8.190 -0.000 0.000 0.447 3 S N -2.438 113.262 115.700 -0.000 0.000 2.596 3 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 3 S C 0.099 174.699 174.600 -0.000 0.000 1.155 3 S CA -0.377 57.823 58.200 -0.000 0.000 0.827 3 S CB 1.664 64.864 63.200 -0.000 0.000 1.130 3 S HN 0.312 8.622 8.310 -0.000 0.000 0.467 4 K N -0.140 120.260 120.400 -0.000 0.000 2.063 4 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 4 K C 1.822 178.422 176.600 -0.000 0.000 1.048 4 K CA 1.548 57.835 56.287 -0.000 0.000 0.928 4 K CB -0.498 32.002 32.500 -0.000 0.000 0.713 4 K HN 0.473 8.723 8.250 -0.000 0.000 0.442 5 L N 1.306 122.529 121.223 -0.000 0.000 2.056 5 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 5 L C 2.309 179.179 176.870 -0.000 0.000 1.078 5 L CA 2.010 56.850 54.840 -0.000 0.000 0.749 5 L CB -0.710 41.349 42.059 -0.000 0.000 0.901 5 L HN 0.221 8.451 8.230 -0.000 0.000 0.433 6 S N -1.330 114.370 115.700 -0.000 0.000 2.382 6 S HA -0.305 4.165 4.470 -0.000 0.000 0.228 6 S C 2.014 176.614 174.600 -0.000 0.000 1.027 6 S CA 1.327 59.527 58.200 -0.000 0.000 0.991 6 S CB -0.813 62.387 63.200 -0.000 0.000 0.823 6 S HN 0.706 9.016 8.310 -0.000 0.000 0.469 7 Q N 0.267 120.067 119.800 -0.000 0.000 2.084 7 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 7 Q C 2.219 178.219 176.000 -0.000 0.000 0.978 7 Q CA 1.499 57.302 55.803 -0.000 0.000 0.844 7 Q CB -0.278 28.460 28.738 -0.000 0.000 0.898 7 Q HN 0.562 8.832 8.270 -0.000 0.000 0.426 8 L N 0.960 122.183 121.223 -0.000 0.000 2.046 8 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 8 L C 2.126 178.996 176.870 -0.000 0.000 1.077 8 L CA 1.845 56.685 54.840 -0.000 0.000 0.747 8 L CB -0.505 41.554 42.059 -0.000 0.000 0.896 8 L HN 0.259 8.489 8.230 -0.000 0.000 0.432 9 Q N -1.142 118.658 119.800 -0.000 0.000 2.096 9 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 9 Q C 1.988 177.988 176.000 -0.000 0.000 0.982 9 Q CA 2.345 58.148 55.803 -0.000 0.000 0.850 9 Q CB -0.381 28.357 28.738 -0.000 0.000 0.901 9 Q HN 0.554 8.824 8.270 -0.000 0.000 0.422 10 T N 1.009 115.563 114.554 -0.000 0.000 2.684 10 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 10 T C 0.763 175.463 174.700 -0.000 0.000 1.036 10 T CA 0.855 62.955 62.100 -0.000 0.000 1.148 10 T CB -0.116 68.752 68.868 -0.000 0.000 0.863 10 T HN 0.240 8.480 8.240 -0.000 0.000 0.436 14 A N 0.821 123.641 122.820 -0.000 0.000 1.883 14 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 14 A C 2.309 179.893 177.584 -0.000 0.000 1.186 14 A CA 2.423 54.460 52.037 -0.000 0.000 0.624 14 A CB -0.653 18.347 19.000 -0.000 0.000 0.822 14 A HN 0.432 8.582 8.150 -0.000 0.000 0.444 15 A N -0.414 122.406 122.820 -0.000 0.000 1.940 15 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 15 A C 2.192 179.776 177.584 -0.000 0.000 1.176 15 A CA 1.557 53.594 52.037 -0.000 0.000 0.631 15 A CB -0.586 18.414 19.000 -0.000 0.000 0.814 15 A HN 0.486 8.636 8.150 -0.000 0.000 0.446 16 L N -0.823 120.400 121.223 -0.000 0.000 2.027 16 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 16 L C 2.589 179.459 176.870 -0.000 0.000 1.074 16 L CA 1.164 56.004 54.840 -0.000 0.000 0.745 16 L CB -0.531 41.528 42.059 -0.000 0.000 0.898 16 L HN 0.374 8.604 8.230 -0.000 0.000 0.433 17 L N -0.349 120.874 121.223 -0.000 0.000 2.046 17 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 17 L C 2.628 179.498 176.870 -0.000 0.000 1.077 17 L CA 1.437 56.277 54.840 -0.000 0.000 0.747 17 L CB -0.538 41.521 42.059 -0.000 0.000 0.896 17 L HN 0.368 8.598 8.230 -0.000 0.000 0.432 18 E N 0.331 120.531 120.200 -0.000 0.000 2.110 18 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 18 E C 2.156 178.756 176.600 -0.000 0.000 0.988 18 E CA 1.490 57.890 56.400 -0.000 0.000 0.804 18 E CB 0.037 29.737 29.700 -0.000 0.000 0.745 18 E HN 0.503 8.863 8.360 -0.000 0.000 0.458 19 S N -1.287 114.413 115.700 -0.000 0.000 2.515 19 S HA 0.080 4.550 4.470 -0.000 0.000 0.231 19 S C 1.499 176.099 174.600 -0.000 0.000 0.987 19 S CA 0.808 59.008 58.200 -0.000 0.000 0.936 19 S CB 0.310 63.510 63.200 -0.000 0.000 0.766 19 S HN 0.549 8.859 8.310 -0.000 0.000 0.528 20 G N -0.009 108.791 108.800 -0.000 0.000 2.192 20 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 20 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 20 G C -0.181 174.719 174.900 -0.000 0.000 0.999 20 G CA -0.148 44.952 45.100 -0.000 0.000 0.659 20 G HN 0.597 8.887 8.290 -0.000 0.000 0.503 21 L N 3.342 124.565 121.223 -0.000 0.000 2.462 21 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 21 L C 1.281 178.151 176.870 -0.000 0.000 1.166 21 L CA 0.527 55.367 54.840 -0.000 0.000 0.880 21 L CB 0.685 42.744 42.059 -0.000 0.000 1.142 21 L HN 0.644 8.874 8.230 -0.000 0.000 0.473 22 S N 3.943 119.643 115.700 -0.000 0.000 2.589 22 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 22 S C 1.042 175.642 174.600 -0.000 0.000 1.342 22 S CA -0.224 57.975 58.200 -0.000 0.000 1.005 22 S CB 0.657 63.857 63.200 -0.000 0.000 0.909 22 S HN 0.743 9.053 8.310 -0.000 0.000 0.555 23 K N 0.783 121.183 120.400 -0.000 0.000 2.097 23 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 23 K C 2.220 178.820 176.600 -0.000 0.000 1.049 23 K CA 1.657 57.944 56.287 -0.000 0.000 0.933 23 K CB -0.260 32.240 32.500 -0.000 0.000 0.717 23 K HN 0.875 9.125 8.250 -0.000 0.000 0.442 24 E N 1.051 121.251 120.200 -0.000 0.000 2.051 24 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 24 E C 1.958 178.558 176.600 -0.000 0.000 0.991 24 E CA 1.139 57.539 56.400 -0.000 0.000 0.799 24 E CB -0.058 29.642 29.700 -0.000 0.000 0.748 24 E HN 0.297 8.657 8.360 -0.000 0.000 0.449 25 A N 0.756 123.576 122.820 -0.000 0.000 1.972 25 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 25 A C 2.105 179.689 177.584 -0.000 0.000 1.169 25 A CA 1.035 53.072 52.037 -0.000 0.000 0.635 25 A CB -0.558 18.442 19.000 -0.000 0.000 0.810 25 A HN 0.355 8.505 8.150 -0.000 0.000 0.446 26 L N -0.115 121.108 121.223 -0.000 0.000 2.017 26 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 26 L C 2.349 179.219 176.870 -0.000 0.000 1.073 26 L CA 1.679 56.519 54.840 -0.000 0.000 0.745 26 L CB -0.404 41.655 42.059 -0.000 0.000 0.894 26 L HN 0.444 8.674 8.230 -0.000 0.000 0.432 27 I N -0.713 119.857 120.570 -0.000 0.000 2.226 27 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 27 I C 2.624 178.741 176.117 -0.000 0.000 1.100 27 I CA 1.602 62.902 61.300 -0.000 0.000 1.374 27 I CB -0.589 37.411 38.000 -0.000 0.000 1.057 27 I HN 0.499 8.709 8.210 -0.000 0.000 0.413 28 Q N 1.908 121.708 119.800 -0.000 0.000 2.096 28 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 28 Q C 2.192 178.192 176.000 -0.000 0.000 0.982 28 Q CA 2.381 58.184 55.803 -0.000 0.000 0.850 28 Q CB -0.304 28.434 28.738 -0.000 0.000 0.901 28 Q HN 0.510 8.780 8.270 -0.000 0.000 0.422 29 A N 0.872 123.692 122.820 -0.000 0.000 1.897 29 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 29 A C 2.095 179.679 177.584 -0.000 0.000 1.181 29 A CA 1.141 53.178 52.037 -0.000 0.000 0.620 29 A CB -0.179 18.821 19.000 -0.000 0.000 0.821 29 A HN 0.408 8.558 8.150 -0.000 0.000 0.443 30 L N -1.430 119.793 121.223 -0.000 0.000 2.701 30 L HA 0.262 4.602 4.340 -0.000 0.000 0.238 30 L C 1.539 178.409 176.870 -0.000 0.000 1.106 30 L CA -0.027 54.813 54.840 -0.000 0.000 0.898 30 L CB -0.114 41.945 42.059 -0.000 0.000 1.188 30 L HN 0.375 8.605 8.230 -0.000 0.000 0.508 31 G N 0.000 108.800 108.800 -0.000 0.000 5.446 31 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 31 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 31 G HN 0.000 8.290 8.290 -0.000 0.000 0.925