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_D 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 0.000 175.837 175.800 0.062 0.000 0.967 1 F CA 0.000 58.020 58.000 0.033 0.000 1.383 1 F CB 0.000 39.022 39.000 0.036 0.000 1.145 2 V N 2.002 122.045 119.914 0.214 0.000 2.407 2 V HA -0.298 3.822 4.120 0.001 0.000 0.248 2 V C 2.213 178.431 176.094 0.207 0.000 1.055 2 V CA 2.370 64.782 62.300 0.187 0.000 1.049 2 V CB -0.461 31.434 31.823 0.120 0.000 0.662 2 V HN 0.882 nan 8.190 nan 0.000 0.455 3 N N 1.142 119.950 118.700 0.179 0.000 2.069 3 N HA -0.306 4.434 4.740 0.001 0.000 0.191 3 N C 1.897 177.484 175.510 0.127 0.000 1.031 3 N CA 2.303 55.425 53.050 0.120 0.000 0.852 3 N CB -0.812 37.714 38.487 0.066 0.000 1.018 3 N HN 0.656 nan 8.380 nan 0.000 0.423 4 Q N -0.450 119.451 119.800 0.168 0.000 2.084 4 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 4 Q C 2.067 178.186 176.000 0.198 0.000 0.978 4 Q CA 1.597 57.502 55.803 0.171 0.000 0.844 4 Q CB -0.299 28.565 28.738 0.211 0.000 0.898 4 Q HN 0.626 nan 8.270 nan 0.000 0.426 5 H N 0.348 119.493 119.070 0.125 0.000 2.319 5 H HA -0.127 4.430 4.556 0.001 0.000 0.299 5 H C 1.866 177.239 175.328 0.075 0.000 1.092 5 H CA 2.203 58.309 56.048 0.096 0.000 1.302 5 H CB -0.254 29.554 29.762 0.077 0.000 1.373 5 H HN 0.267 nan 8.280 nan 0.000 0.497 6 L N -1.133 120.125 121.223 0.058 0.000 2.093 6 L HA -0.160 4.181 4.340 0.001 0.000 0.208 6 L C 3.006 179.936 176.870 0.101 0.000 1.085 6 L CA 1.029 55.890 54.840 0.036 0.000 0.755 6 L CB -0.703 41.417 42.059 0.103 0.000 0.904 6 L HN 0.459 nan 8.230 nan 0.000 0.435 7 C N 0.802 120.152 119.300 0.084 0.000 2.432 7 C HA -0.090 4.370 4.460 0.001 0.000 0.277 7 C C 2.945 177.967 174.990 0.053 0.000 1.249 7 C CA 0.988 60.054 59.018 0.081 0.000 1.725 7 C CB -1.243 26.528 27.740 0.051 0.000 2.028 7 C HN 0.632 nan 8.230 nan 0.000 0.477 8 G N -0.469 108.342 108.800 0.017 0.000 2.442 8 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 8 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 8 G C 1.940 176.684 174.900 -0.260 0.000 1.141 8 G CA 1.359 46.416 45.100 -0.072 0.000 0.763 8 G HN 0.641 nan 8.290 nan 0.000 0.554 9 S N -0.265 115.283 115.700 -0.253 0.000 2.370 9 S HA -0.167 4.304 4.470 0.001 0.000 0.226 9 S C 2.152 176.551 174.600 -0.335 0.000 1.033 9 S CA 1.558 59.559 58.200 -0.330 0.000 1.011 9 S CB -0.487 62.495 63.200 -0.362 0.000 0.852 9 S HN 0.612 nan 8.310 nan 0.000 0.457 10 H N 0.639 119.618 119.070 -0.151 0.000 2.395 10 H HA 0.088 4.644 4.556 0.001 0.000 0.299 10 H C 2.240 177.486 175.328 -0.137 0.000 1.070 10 H CA 1.377 57.355 56.048 -0.116 0.000 1.356 10 H CB -0.333 29.382 29.762 -0.078 0.000 1.401 10 H HN 0.369 nan 8.280 nan 0.000 0.524 11 L N 0.871 122.063 121.223 -0.051 0.000 2.012 11 L HA -0.179 4.161 4.340 0.001 0.000 0.210 11 L C 2.878 179.597 176.870 -0.253 0.000 1.073 11 L CA 1.402 56.176 54.840 -0.111 0.000 0.748 11 L CB -0.474 41.551 42.059 -0.057 0.000 0.891 11 L HN 0.174 nan 8.230 nan 0.000 0.431 12 V N -2.894 116.797 119.914 -0.372 0.000 2.515 12 V HA -0.207 3.913 4.120 0.001 0.000 0.250 12 V C 2.337 178.238 176.094 -0.321 0.000 1.058 12 V CA 1.841 63.860 62.300 -0.470 0.000 1.064 12 V CB -0.598 30.995 31.823 -0.383 0.000 0.675 12 V HN 0.373 nan 8.190 nan 0.000 0.461 13 E N 1.695 121.780 120.200 -0.192 0.000 2.077 13 E HA -0.090 4.260 4.350 0.001 0.000 0.193 13 E C 2.164 178.748 176.600 -0.026 0.000 0.989 13 E CA 1.994 58.349 56.400 -0.075 0.000 0.800 13 E CB -0.779 28.866 29.700 -0.091 0.000 0.746 13 E HN 0.677 nan 8.360 nan 0.000 0.452 14 A N 0.443 123.217 122.820 -0.077 0.000 1.908 14 A HA -0.151 4.169 4.320 0.001 0.000 0.218 14 A C 2.351 179.864 177.584 -0.119 0.000 1.181 14 A CA 1.543 53.541 52.037 -0.065 0.000 0.627 14 A CB -0.790 18.178 19.000 -0.054 0.000 0.818 14 A HN 0.340 nan 8.150 nan 0.000 0.445 15 L N -2.236 118.821 121.223 -0.277 0.000 2.046 15 L HA -0.196 4.144 4.340 0.001 0.000 0.208 15 L C 2.579 179.293 176.870 -0.260 0.000 1.077 15 L CA 1.800 56.388 54.840 -0.420 0.000 0.747 15 L CB -0.728 40.719 42.059 -1.020 0.000 0.896 15 L HN 0.578 nan 8.230 nan 0.000 0.432 16 Y N 0.888 121.005 120.300 -0.305 0.000 2.114 16 Y HA -0.310 4.240 4.550 0.001 0.000 0.282 16 Y C 2.315 178.258 175.900 0.072 0.000 1.165 16 Y CA 1.769 59.935 58.100 0.110 0.000 1.148 16 Y CB -0.294 38.240 38.460 0.124 0.000 0.972 16 Y HN 0.005 nan 8.280 nan 0.000 0.504 17 L N -1.591 119.610 121.223 -0.037 0.000 2.072 17 L HA -0.163 4.177 4.340 0.001 0.000 0.205 17 L C 2.510 179.321 176.870 -0.099 0.000 1.079 17 L CA 1.109 55.889 54.840 -0.101 0.000 0.752 17 L CB -0.798 41.264 42.059 0.006 0.000 0.906 17 L HN 0.145 nan 8.230 nan 0.000 0.436 18 V N -0.872 119.005 119.914 -0.061 0.000 2.488 18 V HA -0.244 3.876 4.120 0.001 0.000 0.246 18 V C 2.370 178.449 176.094 -0.025 0.000 1.046 18 V CA 1.598 63.874 62.300 -0.039 0.000 1.053 18 V CB 0.228 32.034 31.823 -0.029 0.000 0.679 18 V HN 0.577 nan 8.190 nan 0.000 0.458 19 C N 0.030 119.329 119.300 -0.003 0.000 2.464 19 C HA 0.348 4.809 4.460 0.001 0.000 0.278 19 C C 1.958 176.952 174.990 0.006 0.000 1.375 19 C CA 0.194 59.243 59.018 0.051 0.000 1.761 19 C CB -1.465 26.388 27.740 0.189 0.000 1.944 19 C HN 0.843 nan 8.230 nan 0.000 0.509 20 G N 0.978 109.732 108.800 -0.077 0.000 2.611 20 G HA2 -0.360 3.600 3.960 0.001 0.000 0.301 20 G HA3 -0.360 3.600 3.960 0.001 0.000 0.301 20 G C 0.637 175.496 174.900 -0.067 0.000 1.233 20 G CA 0.755 45.787 45.100 -0.113 0.000 0.993 20 G HN 0.488 nan 8.290 nan 0.000 0.553 21 E N 0.684 120.861 120.200 -0.039 0.000 2.338 21 E HA -0.052 4.299 4.350 0.001 0.000 0.197 21 E C 2.730 179.329 176.600 -0.001 0.000 1.007 21 E CA 0.784 57.173 56.400 -0.018 0.000 0.849 21 E CB -0.068 29.624 29.700 -0.014 0.000 0.774 21 E HN 0.485 nan 8.360 nan 0.000 0.506 22 R N 0.254 120.762 120.500 0.013 0.000 2.120 22 R HA -0.031 4.310 4.340 0.001 0.000 0.234 22 R C 1.300 177.624 176.300 0.041 0.000 1.123 22 R CA 0.600 56.718 56.100 0.031 0.000 0.975 22 R CB -0.324 30.007 30.300 0.051 0.000 0.866 22 R HN 0.184 nan 8.270 nan 0.000 0.446 23 G N 0.512 109.352 108.800 0.067 0.000 2.698 23 G HA2 -0.268 3.692 3.960 0.001 0.000 0.233 23 G HA3 -0.268 3.692 3.960 0.001 0.000 0.233 23 G C -0.285 174.732 174.900 0.195 0.000 1.352 23 G CA 0.018 45.149 45.100 0.052 0.000 0.879 23 G HN 0.403 nan 8.290 nan 0.000 0.567 24 F N -3.749 116.276 119.950 0.124 0.000 2.741 24 F HA 0.738 5.266 4.527 0.000 0.000 0.311 24 F C -1.348 174.617 175.800 0.275 0.000 1.149 24 F CA -1.751 56.353 58.000 0.173 0.000 0.930 24 F CB 1.343 40.437 39.000 0.157 0.000 1.312 24 F HN 0.885 nan 8.300 nan 0.000 0.450 25 F N 3.488 123.630 119.950 0.321 0.000 2.403 25 F HA 0.461 4.988 4.527 0.000 0.000 0.355 25 F C -1.564 174.464 175.800 0.381 0.000 1.119 25 F CA -2.158 55.977 58.000 0.225 0.000 1.007 25 F CB 0.819 39.891 39.000 0.120 0.000 1.194 25 F HN 0.573 nan 8.300 nan 0.000 0.443 26 Y N 5.564 126.045 120.300 0.301 0.000 2.454 26 Y HA 0.434 4.985 4.550 0.001 0.000 0.345 26 Y C -0.212 175.553 175.900 -0.225 0.000 0.970 26 Y CA -0.571 57.575 58.100 0.076 0.000 1.204 26 Y CB 0.620 39.227 38.460 0.244 0.000 1.122 26 Y HN 0.605 nan 8.280 nan 0.000 0.514 27 T N 5.591 119.618 114.554 -0.879 0.000 3.068 27 T HA 0.289 4.639 4.350 0.001 0.000 0.364 27 T C -1.884 172.405 174.700 -0.685 0.000 1.161 27 T CA -1.457 60.164 62.100 -0.799 0.000 1.155 27 T CB 1.108 69.444 68.868 -0.887 0.000 1.060 27 T HN 0.513 nan 8.240 nan 0.000 0.513 28 P HA 0.055 nan 4.420 nan 0.000 0.221 28 P C 0.462 177.634 177.300 -0.213 0.000 1.150 28 P CA 0.476 63.308 63.100 -0.447 0.000 0.800 28 P CB 0.264 31.784 31.700 -0.300 0.000 0.787 29 K N 0.000 120.289 120.400 -0.185 0.000 0.000 29 K HA 0.000 4.320 4.320 0.001 0.000 0.000 29 K CA 0.000 56.230 56.287 -0.095 0.000 0.000 29 K CB 0.000 32.468 32.500 -0.054 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000