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 1vf5_1_T DATA FIRST_RESID 9 DATA SEQUENCE LVLGLVFATL GGLFYAAYQQ YKRPNEL 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.889 176.870 0.032 0.000 1.165 9 L CA 0.000 54.858 54.840 0.030 0.000 0.813 9 L CB 0.000 42.072 42.059 0.021 0.000 0.961 10 V N 2.739 122.668 119.914 0.025 0.000 2.548 10 V HA -0.086 4.034 4.120 0.000 0.000 0.249 10 V C 2.632 178.741 176.094 0.025 0.000 1.055 10 V CA 1.466 63.775 62.300 0.016 0.000 1.065 10 V CB -0.699 31.126 31.823 0.003 0.000 0.681 10 V HN 0.421 nan 8.190 nan 0.000 0.462 11 L N 1.316 122.567 121.223 0.046 0.000 2.079 11 L HA -0.072 4.268 4.340 0.000 0.000 0.210 11 L C 2.681 179.646 176.870 0.158 0.000 1.081 11 L CA 2.340 57.232 54.840 0.087 0.000 0.752 11 L CB -2.476 39.659 42.059 0.127 0.000 0.896 11 L HN 0.416 nan 8.230 nan 0.000 0.433 12 G N 0.118 108.993 108.800 0.124 0.000 2.446 12 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 12 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 12 G C 1.837 176.813 174.900 0.126 0.000 1.168 12 G CA 0.674 45.853 45.100 0.133 0.000 0.771 12 G HN 0.286 nan 8.290 nan 0.000 0.551 13 L N 0.732 121.997 121.223 0.070 0.000 1.989 13 L HA -0.157 4.183 4.340 0.000 0.000 0.211 13 L C 3.211 180.097 176.870 0.027 0.000 1.071 13 L CA 1.869 56.734 54.840 0.042 0.000 0.749 13 L CB -0.510 41.556 42.059 0.012 0.000 0.890 13 L HN 0.279 nan 8.230 nan 0.000 0.431 14 V N -1.669 118.234 119.914 -0.018 0.000 2.236 14 V HA -0.400 3.720 4.120 0.000 0.000 0.255 14 V C 2.185 178.178 176.094 -0.169 0.000 1.068 14 V CA 2.437 64.653 62.300 -0.139 0.000 1.044 14 V CB -1.225 30.440 31.823 -0.263 0.000 0.653 14 V HN 0.321 nan 8.190 nan 0.000 0.448 15 F N 1.446 121.396 119.950 -0.000 0.000 2.206 15 F HA 0.231 4.758 4.527 0.000 0.000 0.298 15 F C 2.745 178.555 175.800 0.017 0.000 1.090 15 F CA 1.470 59.473 58.000 0.005 0.000 1.323 15 F CB -0.769 38.236 39.000 0.008 0.000 1.028 15 F HN 0.290 nan 8.300 nan 0.000 0.492 16 A N -0.729 122.206 122.820 0.192 0.000 2.225 16 A HA -0.116 4.204 4.320 0.000 0.000 0.215 16 A C 1.987 179.618 177.584 0.079 0.000 1.164 16 A CA 1.930 54.043 52.037 0.127 0.000 0.710 16 A CB -1.031 18.025 19.000 0.093 0.000 0.780 16 A HN 0.350 nan 8.150 nan 0.000 0.473 17 T N -0.810 113.769 114.554 0.041 0.000 3.031 17 T HA 0.140 4.490 4.350 0.000 0.000 0.254 17 T C 1.737 176.433 174.700 -0.007 0.000 1.060 17 T CA 0.633 62.727 62.100 -0.010 0.000 1.135 17 T CB -0.073 68.761 68.868 -0.055 0.000 0.896 17 T HN 0.383 nan 8.240 nan 0.000 0.472 18 L N 0.859 122.088 121.223 0.011 0.000 2.071 18 L HA 0.165 4.505 4.340 0.000 0.000 0.201 18 L C 2.710 179.630 176.870 0.082 0.000 1.076 18 L CA 1.373 56.219 54.840 0.010 0.000 0.755 18 L CB -0.844 41.228 42.059 0.023 0.000 0.915 18 L HN 0.362 nan 8.230 nan 0.000 0.445 19 G N -0.845 108.049 108.800 0.157 0.000 2.442 19 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 19 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 19 G C 1.404 176.465 174.900 0.268 0.000 1.141 19 G CA 0.669 45.908 45.100 0.233 0.000 0.763 19 G HN 0.560 nan 8.290 nan 0.000 0.554 20 G N 0.072 108.973 108.800 0.168 0.000 2.511 20 G HA2 -0.041 3.919 3.960 0.000 0.000 0.217 20 G HA3 -0.041 3.919 3.960 0.000 0.000 0.217 20 G C 1.518 176.436 174.900 0.030 0.000 1.133 20 G CA 0.533 45.710 45.100 0.128 0.000 0.792 20 G HN 0.373 nan 8.290 nan 0.000 0.539 21 L N -0.192 121.044 121.223 0.022 0.000 2.418 21 L HA 0.331 4.671 4.340 0.000 0.000 0.218 21 L C 1.948 178.820 176.870 0.004 0.000 1.125 21 L CA 0.518 55.339 54.840 -0.032 0.000 0.835 21 L CB -0.609 41.430 42.059 -0.033 0.000 0.953 21 L HN 0.321 nan 8.230 nan 0.000 0.454 22 F N -0.038 119.841 119.950 -0.118 0.000 2.529 22 F HA -0.314 4.213 4.527 0.000 0.000 0.297 22 F C 2.238 177.698 175.800 -0.566 0.000 1.114 22 F CA 0.328 58.288 58.000 -0.067 0.000 1.467 22 F CB -0.008 39.133 39.000 0.235 0.000 1.096 22 F HN 0.264 nan 8.300 nan 0.000 0.586 23 Y N 0.711 120.225 120.300 -1.310 0.000 2.365 23 Y HA -0.328 4.222 4.550 0.000 0.000 0.287 23 Y C 2.114 177.505 175.900 -0.847 0.000 1.162 23 Y CA 1.136 57.958 58.100 -2.130 0.000 1.260 23 Y CB -0.471 37.447 38.460 -0.905 0.000 0.976 23 Y HN 0.099 nan 8.280 nan 0.000 0.548 24 A N 1.196 123.867 122.820 -0.249 0.000 1.869 24 A HA -0.316 4.004 4.320 0.000 0.000 0.218 24 A C 2.514 179.892 177.584 -0.344 0.000 1.203 24 A CA 2.705 54.658 52.037 -0.141 0.000 0.638 24 A CB -1.762 17.229 19.000 -0.015 0.000 0.831 24 A HN 0.713 nan 8.150 nan 0.000 0.450 25 A N -1.230 121.360 122.820 -0.383 0.000 1.892 25 A HA -0.155 4.165 4.320 0.000 0.000 0.218 25 A C 1.987 178.496 177.584 -1.793 0.000 1.188 25 A CA 1.827 53.325 52.037 -0.899 0.000 0.631 25 A CB -1.034 17.568 19.000 -0.664 0.000 0.822 25 A HN 0.663 nan 8.150 nan 0.000 0.447 26 Y N 0.423 119.885 120.300 -1.397 0.000 2.425 26 Y HA -0.213 4.337 4.550 0.000 0.000 0.285 26 Y C 2.470 178.022 175.900 -0.580 0.000 1.170 26 Y CA 0.996 58.645 58.100 -0.752 0.000 1.304 26 Y CB -0.844 37.333 38.460 -0.471 0.000 0.972 26 Y HN 0.410 nan 8.280 nan 0.000 0.558 27 Q N -0.291 119.209 119.800 -0.500 0.000 2.165 27 Q HA -0.079 4.261 4.340 0.000 0.000 0.197 27 Q C 2.084 177.991 176.000 -0.155 0.000 0.952 27 Q CA 0.828 56.445 55.803 -0.310 0.000 0.848 27 Q CB -0.272 28.292 28.738 -0.290 0.000 0.931 27 Q HN 0.446 nan 8.270 nan 0.000 0.470 28 Q N 0.096 119.796 119.800 -0.166 0.000 2.046 28 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 28 Q C 1.861 177.920 176.000 0.097 0.000 0.975 28 Q CA 1.222 57.013 55.803 -0.021 0.000 0.836 28 Q CB -0.603 28.147 28.738 0.019 0.000 0.896 28 Q HN 0.493 nan 8.270 nan 0.000 0.428 29 Y N 0.386 120.656 120.300 -0.051 0.000 2.265 29 Y HA -0.372 4.178 4.550 0.000 0.000 0.280 29 Y C 2.202 178.066 175.900 -0.059 0.000 1.222 29 Y CA 1.107 59.169 58.100 -0.064 0.000 1.226 29 Y CB -0.082 38.325 38.460 -0.089 0.000 0.968 29 Y HN 0.170 nan 8.280 nan 0.000 0.540 30 K N 0.733 121.188 120.400 0.091 0.000 2.365 30 K HA -0.045 4.275 4.320 0.000 0.000 0.195 30 K C 2.202 178.813 176.600 0.019 0.000 1.079 30 K CA -0.052 56.255 56.287 0.033 0.000 0.979 30 K CB 0.015 32.517 32.500 0.002 0.000 0.929 30 K HN 0.056 nan 8.250 nan 0.000 0.523 31 R N 1.795 122.305 120.500 0.016 0.000 2.234 31 R HA -0.122 4.218 4.340 0.000 0.000 0.262 31 R C -1.628 174.679 176.300 0.011 0.000 1.150 31 R CA 1.359 57.465 56.100 0.010 0.000 0.981 31 R CB -2.147 28.162 30.300 0.014 0.000 0.899 31 R HN 0.202 nan 8.270 nan 0.000 0.458 32 P HA 0.034 nan 4.420 nan 0.000 0.267 32 P C -0.985 176.319 177.300 0.006 0.000 1.209 32 P CA 0.391 63.497 63.100 0.009 0.000 0.763 32 P CB 0.663 32.368 31.700 0.008 0.000 0.816 33 N N 2.367 121.070 118.700 0.005 0.000 2.517 33 N HA 0.198 4.939 4.740 0.000 0.000 0.121 33 N C -0.776 174.736 175.510 0.003 0.000 1.776 33 N CA -0.653 52.399 53.050 0.003 0.000 1.255 33 N CB 0.905 39.395 38.487 0.004 0.000 0.954 33 N HN 0.368 nan 8.380 nan 0.000 0.414 34 E N 0.467 120.668 120.200 0.003 0.000 2.454 34 E HA 0.447 4.797 4.350 0.000 0.000 0.315 34 E C -1.877 174.724 176.600 0.002 0.000 0.907 34 E CA -0.381 56.020 56.400 0.002 0.000 0.797 34 E CB 1.069 30.770 29.700 0.002 0.000 1.396 34 E HN 0.483 nan 8.360 nan 0.000 0.389 35 L N 0.000 121.224 121.223 0.002 0.000 2.949 35 L HA 0.000 4.340 4.340 0.000 0.000 0.249 35 L CA 0.000 54.841 54.840 0.002 0.000 0.813 35 L CB 0.000 42.060 42.059 0.002 0.000 0.961 35 L HN 0.000 nan 8.230 nan 0.000 0.502