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 2om0_1_4 DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.819 175.800 0.032 0.000 0.967 1 F CA 0.000 58.012 58.000 0.021 0.000 1.383 1 F CB 0.000 39.012 39.000 0.020 0.000 1.145 2 V N 2.500 121.949 119.914 -0.774 0.000 3.387 2 V HA 0.111 4.231 4.120 -0.000 0.000 0.353 2 V C 1.160 176.935 176.094 -0.533 0.000 1.193 2 V CA 1.019 63.002 62.300 -0.529 0.000 1.379 2 V CB -1.530 30.058 31.823 -0.390 0.000 1.157 2 V HN 0.803 nan 8.190 nan 0.000 0.431 3 N N 1.297 119.739 118.700 -0.430 0.000 2.037 3 N HA -0.241 4.499 4.740 -0.000 0.000 0.196 3 N C 1.862 177.349 175.510 -0.039 0.000 1.034 3 N CA 2.397 55.382 53.050 -0.108 0.000 0.861 3 N CB -0.317 38.239 38.487 0.115 0.000 1.039 3 N HN 0.663 nan 8.380 nan 0.000 0.427 4 Q N -0.436 119.357 119.800 -0.012 0.000 2.119 4 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 4 Q C 1.810 177.832 176.000 0.038 0.000 0.972 4 Q CA 1.301 57.120 55.803 0.026 0.000 0.847 4 Q CB -0.328 28.431 28.738 0.036 0.000 0.903 4 Q HN 0.618 nan 8.270 nan 0.000 0.433 5 H N 1.237 120.273 119.070 -0.056 0.000 2.353 5 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 5 H C 1.960 177.262 175.328 -0.044 0.000 1.090 5 H CA 1.357 57.377 56.048 -0.046 0.000 1.327 5 H CB -0.093 29.623 29.762 -0.077 0.000 1.383 5 H HN 0.083 nan 8.280 nan 0.000 0.508 6 L N -0.952 120.223 121.223 -0.078 0.000 2.056 6 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 6 L C 2.941 179.836 176.870 0.041 0.000 1.078 6 L CA 1.053 55.867 54.840 -0.044 0.000 0.749 6 L CB -0.747 41.324 42.059 0.021 0.000 0.901 6 L HN 0.479 nan 8.230 nan 0.000 0.433 7 C N 0.788 120.107 119.300 0.032 0.000 2.413 7 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 7 C C 2.938 177.944 174.990 0.026 0.000 1.236 7 C CA 1.044 60.095 59.018 0.055 0.000 1.735 7 C CB -1.271 26.490 27.740 0.034 0.000 2.031 7 C HN 0.647 nan 8.230 nan 0.000 0.474 8 G N -0.577 108.205 108.800 -0.031 0.000 2.442 8 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 8 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 8 G C 1.931 176.668 174.900 -0.272 0.000 1.141 8 G CA 1.345 46.392 45.100 -0.088 0.000 0.763 8 G HN 0.638 nan 8.290 nan 0.000 0.554 9 S N -0.304 115.225 115.700 -0.284 0.000 2.368 9 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 9 S C 2.150 176.559 174.600 -0.319 0.000 1.030 9 S CA 1.469 59.468 58.200 -0.335 0.000 0.999 9 S CB -0.479 62.508 63.200 -0.354 0.000 0.844 9 S HN 0.605 nan 8.310 nan 0.000 0.459 10 H N 0.762 119.742 119.070 -0.150 0.000 2.395 10 H HA 0.079 4.635 4.556 -0.000 0.000 0.299 10 H C 2.239 177.491 175.328 -0.127 0.000 1.070 10 H CA 1.364 57.346 56.048 -0.110 0.000 1.356 10 H CB -0.370 29.351 29.762 -0.070 0.000 1.401 10 H HN 0.364 nan 8.280 nan 0.000 0.524 11 L N 0.834 122.041 121.223 -0.027 0.000 2.013 11 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 11 L C 2.878 179.616 176.870 -0.221 0.000 1.073 11 L CA 1.621 56.407 54.840 -0.091 0.000 0.753 11 L CB -0.531 41.510 42.059 -0.029 0.000 0.890 11 L HN 0.192 nan 8.230 nan 0.000 0.432 12 V N -3.194 116.516 119.914 -0.339 0.000 2.515 12 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 12 V C 2.309 178.252 176.094 -0.253 0.000 1.058 12 V CA 1.796 63.859 62.300 -0.394 0.000 1.064 12 V CB -0.537 31.084 31.823 -0.336 0.000 0.675 12 V HN 0.337 nan 8.190 nan 0.000 0.461 13 E N 1.425 121.529 120.200 -0.159 0.000 2.072 13 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 13 E C 2.186 178.779 176.600 -0.012 0.000 0.985 13 E CA 1.823 58.189 56.400 -0.055 0.000 0.801 13 E CB -0.676 28.981 29.700 -0.071 0.000 0.750 13 E HN 0.700 nan 8.360 nan 0.000 0.452 14 A N 0.209 122.990 122.820 -0.066 0.000 1.898 14 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 14 A C 2.277 179.784 177.584 -0.128 0.000 1.181 14 A CA 1.193 53.193 52.037 -0.061 0.000 0.620 14 A CB -0.671 18.300 19.000 -0.049 0.000 0.819 14 A HN 0.302 nan 8.150 nan 0.000 0.442 15 L N -2.096 118.954 121.223 -0.288 0.000 2.046 15 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 15 L C 2.577 179.240 176.870 -0.345 0.000 1.077 15 L CA 1.888 56.432 54.840 -0.494 0.000 0.747 15 L CB -0.729 40.641 42.059 -1.148 0.000 0.896 15 L HN 0.571 nan 8.230 nan 0.000 0.432 16 Y N 0.570 120.669 120.300 -0.335 0.000 2.114 16 Y HA -0.336 4.214 4.550 -0.001 0.000 0.282 16 Y C 2.400 178.325 175.900 0.042 0.000 1.165 16 Y CA 1.920 60.056 58.100 0.059 0.000 1.148 16 Y CB -0.278 38.244 38.460 0.104 0.000 0.972 16 Y HN 0.051 nan 8.280 nan 0.000 0.504 17 L N -0.651 120.558 121.223 -0.025 0.000 1.994 17 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 17 L C 2.479 179.288 176.870 -0.101 0.000 1.071 17 L CA 1.969 56.760 54.840 -0.081 0.000 0.745 17 L CB -1.178 40.886 42.059 0.009 0.000 0.892 17 L HN 0.223 nan 8.230 nan 0.000 0.431 18 V N -1.247 118.624 119.914 -0.072 0.000 2.548 18 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 18 V C 2.311 178.381 176.094 -0.041 0.000 1.055 18 V CA 1.799 64.068 62.300 -0.051 0.000 1.065 18 V CB -0.029 31.770 31.823 -0.039 0.000 0.681 18 V HN 0.733 nan 8.190 nan 0.000 0.462 19 C N 0.245 119.527 119.300 -0.029 0.000 2.464 19 C HA 0.395 4.855 4.460 -0.000 0.000 0.278 19 C C 2.010 176.997 174.990 -0.005 0.000 1.375 19 C CA 0.188 59.224 59.018 0.030 0.000 1.761 19 C CB -1.361 26.474 27.740 0.160 0.000 1.944 19 C HN 0.853 nan 8.230 nan 0.000 0.509 20 G N 1.143 109.887 108.800 -0.093 0.000 2.622 20 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.307 20 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.307 20 G C 0.650 175.504 174.900 -0.077 0.000 1.226 20 G CA 0.819 45.840 45.100 -0.133 0.000 0.997 20 G HN 0.498 nan 8.290 nan 0.000 0.551 21 E N 0.765 120.940 120.200 -0.042 0.000 2.347 21 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 21 E C 2.719 179.322 176.600 0.004 0.000 1.008 21 E CA 0.695 57.084 56.400 -0.017 0.000 0.852 21 E CB -0.052 29.641 29.700 -0.013 0.000 0.783 21 E HN 0.500 nan 8.360 nan 0.000 0.505 22 R N 0.502 121.012 120.500 0.018 0.000 2.152 22 R HA -0.028 4.311 4.340 -0.000 0.000 0.232 22 R C 1.332 177.664 176.300 0.052 0.000 1.117 22 R CA 0.532 56.654 56.100 0.037 0.000 0.981 22 R CB -0.404 29.927 30.300 0.052 0.000 0.870 22 R HN 0.164 nan 8.270 nan 0.000 0.451 23 G N 0.723 109.571 108.800 0.080 0.000 2.641 23 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 23 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 23 G C -0.166 174.871 174.900 0.229 0.000 1.315 23 G CA 0.194 45.353 45.100 0.097 0.000 0.907 23 G HN 0.404 nan 8.290 nan 0.000 0.572 24 F N -4.011 116.011 119.950 0.119 0.000 2.817 24 F HA 0.757 5.284 4.527 0.000 0.000 0.317 24 F C -1.292 174.664 175.800 0.260 0.000 1.168 24 F CA -1.783 56.314 58.000 0.162 0.000 0.911 24 F CB 1.156 40.246 39.000 0.149 0.000 1.337 24 F HN 0.933 nan 8.300 nan 0.000 0.464 25 F N 2.698 122.833 119.950 0.308 0.000 2.449 25 F HA 0.562 5.090 4.527 0.000 0.000 0.342 25 F C -1.753 174.293 175.800 0.410 0.000 1.127 25 F CA -2.286 55.839 58.000 0.209 0.000 0.975 25 F CB 1.198 40.262 39.000 0.106 0.000 1.146 25 F HN 0.571 nan 8.300 nan 0.000 0.444 26 Y N 5.190 125.661 120.300 0.284 0.000 2.331 26 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 26 Y C -0.464 175.218 175.900 -0.364 0.000 0.976 26 Y CA -0.556 57.544 58.100 0.001 0.000 1.137 26 Y CB 1.228 39.836 38.460 0.246 0.000 1.172 26 Y HN 0.683 nan 8.280 nan 0.000 0.478 27 T N 4.690 118.565 114.554 -1.131 0.000 2.815 27 T HA 0.378 4.728 4.350 -0.000 0.000 0.289 27 T C -2.147 172.021 174.700 -0.887 0.000 1.000 27 T CA -2.086 59.477 62.100 -0.895 0.000 0.958 27 T CB 1.547 69.960 68.868 -0.759 0.000 0.944 27 T HN 0.499 nan 8.240 nan 0.000 0.442 28 P HA 0.011 nan 4.420 nan 0.000 0.223 28 P C 0.539 177.712 177.300 -0.212 0.000 1.144 28 P CA 0.700 63.598 63.100 -0.336 0.000 0.783 28 P CB 0.162 31.817 31.700 -0.075 0.000 0.771 29 K N 0.000 120.275 120.400 -0.208 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 K CA 0.000 56.211 56.287 -0.126 0.000 0.000 29 K CB 0.000 32.445 32.500 -0.092 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000