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 3da9_1_A DATA FIRST_RESID 7 DATA SEQUENCE ADCGLRPLFE KKSLEDKTER ELLESYI 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.588 177.584 0.007 0.000 1.274 7 A CA 0.000 52.040 52.037 0.005 0.000 0.836 7 A CB 0.000 19.003 19.000 0.005 0.000 0.831 8 D N 0.081 120.487 120.400 0.009 0.000 2.463 8 D HA 0.270 4.913 4.640 0.005 0.000 0.224 8 D C 0.685 176.994 176.300 0.015 0.000 1.174 8 D CA 0.613 54.620 54.000 0.012 0.000 0.829 8 D CB -0.378 40.430 40.800 0.013 0.000 0.993 8 D HN 0.850 nan 8.370 nan 0.000 0.497 9 C N -1.087 118.221 119.300 0.012 0.000 2.634 9 C HA 0.562 5.025 4.460 0.005 0.000 0.417 9 C C 1.938 176.938 174.990 0.017 0.000 1.334 9 C CA 0.198 59.224 59.018 0.013 0.000 1.829 9 C CB -0.046 27.699 27.740 0.009 0.000 2.665 9 C HN 0.570 nan 8.230 nan 0.000 0.614 10 G N 2.626 111.438 108.800 0.020 0.000 2.184 10 G HA2 -0.211 3.752 3.960 0.005 0.000 0.264 10 G HA3 -0.211 3.752 3.960 0.005 0.000 0.264 10 G C -0.271 174.649 174.900 0.033 0.000 0.975 10 G CA 0.456 45.569 45.100 0.023 0.000 0.642 10 G HN 1.017 nan 8.290 nan 0.000 0.536 11 L N 0.927 122.172 121.223 0.037 0.000 2.298 11 L HA 0.543 4.886 4.340 0.005 0.000 0.284 11 L C 0.731 177.639 176.870 0.063 0.000 1.013 11 L CA -0.923 53.947 54.840 0.049 0.000 0.824 11 L CB 1.360 43.442 42.059 0.038 0.000 1.221 11 L HN 0.070 nan 8.230 nan 0.000 0.418 12 R N 3.754 124.313 120.500 0.099 0.000 2.308 12 R HA 0.218 4.560 4.340 0.005 0.000 0.305 12 R C -1.648 174.712 176.300 0.101 0.000 1.053 12 R CA -1.648 54.530 56.100 0.130 0.000 0.957 12 R CB 0.849 31.295 30.300 0.243 0.000 1.022 12 R HN 0.300 nan 8.270 nan 0.000 0.461 13 P HA -0.187 nan 4.420 nan 0.000 0.216 13 P C 0.639 177.912 177.300 -0.045 0.000 1.150 13 P CA 1.405 64.511 63.100 0.009 0.000 0.843 13 P CB 0.223 31.924 31.700 0.003 0.000 0.787 14 L N -4.299 116.871 121.223 -0.087 0.000 2.592 14 L HA 0.142 4.485 4.340 0.005 0.000 0.227 14 L C 1.207 177.637 176.870 -0.733 0.000 1.127 14 L CA 0.341 54.960 54.840 -0.368 0.000 0.884 14 L CB -0.157 41.647 42.059 -0.425 0.000 1.065 14 L HN -0.033 nan 8.230 nan 0.000 0.457 15 F N -0.865 119.088 119.950 0.005 0.000 1.948 15 F HA 0.126 4.653 4.527 0.001 0.000 0.221 15 F C 2.092 177.896 175.800 0.007 0.000 1.234 15 F CA -0.338 57.666 58.000 0.006 0.000 1.301 15 F CB -0.159 38.845 39.000 0.007 0.000 1.848 15 F HN -0.313 nan 8.300 nan 0.000 0.260 16 E N 1.209 121.539 120.200 0.216 0.000 2.097 16 E HA -0.187 4.166 4.350 0.005 0.000 0.196 16 E C 1.702 178.341 176.600 0.066 0.000 1.000 16 E CA 1.614 58.084 56.400 0.116 0.000 0.804 16 E CB -0.256 29.500 29.700 0.093 0.000 0.740 16 E HN 0.254 nan 8.360 nan 0.000 0.454 17 K N 0.185 120.615 120.400 0.050 0.000 2.283 17 K HA -0.065 4.258 4.320 0.005 0.000 0.202 17 K C 1.331 177.933 176.600 0.004 0.000 1.048 17 K CA 0.886 57.185 56.287 0.021 0.000 0.948 17 K CB 0.047 32.555 32.500 0.013 0.000 0.742 17 K HN 0.047 nan 8.250 nan 0.000 0.458 18 K N 0.152 120.547 120.400 -0.007 0.000 2.358 18 K HA 0.088 4.411 4.320 0.005 0.000 0.200 18 K C 0.210 176.807 176.600 -0.004 0.000 1.030 18 K CA -0.037 56.236 56.287 -0.024 0.000 1.097 18 K CB 0.801 33.258 32.500 -0.072 0.000 0.862 18 K HN -0.120 nan 8.250 nan 0.000 0.534 19 S N 1.220 116.934 115.700 0.023 0.000 3.614 19 S HA -0.148 4.325 4.470 0.005 0.000 0.360 19 S C -0.226 174.403 174.600 0.049 0.000 1.023 19 S CA 0.251 58.474 58.200 0.039 0.000 1.114 19 S CB -1.238 61.978 63.200 0.026 0.000 0.907 19 S HN 0.255 nan 8.310 nan 0.000 0.470 20 L N 1.171 122.437 121.223 0.072 0.000 2.325 20 L HA 0.596 4.939 4.340 0.005 0.000 0.278 20 L C 0.515 177.550 176.870 0.276 0.000 1.023 20 L CA -0.695 54.213 54.840 0.113 0.000 0.811 20 L CB 1.529 43.592 42.059 0.006 0.000 1.249 20 L HN 0.289 nan 8.230 nan 0.000 0.431 21 E N 0.989 121.333 120.200 0.240 0.000 2.179 21 E HA 0.201 4.553 4.350 0.005 0.000 0.275 21 E C -1.176 175.551 176.600 0.212 0.000 0.945 21 E CA -0.802 55.713 56.400 0.191 0.000 0.792 21 E CB 1.879 31.627 29.700 0.081 0.000 1.125 21 E HN 0.575 nan 8.360 nan 0.000 0.397 22 D N 1.315 121.671 120.400 -0.073 0.000 2.371 22 D HA -0.006 4.636 4.640 0.005 0.000 0.242 22 D C 0.487 176.740 176.300 -0.079 0.000 1.218 22 D CA -0.216 53.648 54.000 -0.227 0.000 0.945 22 D CB 0.795 41.159 40.800 -0.727 0.000 1.137 22 D HN 0.176 nan 8.370 nan 0.000 0.464 23 K N -1.348 119.019 120.400 -0.054 0.000 2.280 23 K HA -0.060 4.262 4.320 0.005 0.000 0.202 23 K C 1.258 177.830 176.600 -0.046 0.000 1.047 23 K CA 1.567 57.839 56.287 -0.026 0.000 0.942 23 K CB -0.125 32.369 32.500 -0.010 0.000 0.739 23 K HN 0.718 nan 8.250 nan 0.000 0.457 24 T N -2.884 111.624 114.554 -0.076 0.000 3.058 24 T HA 0.069 4.422 4.350 0.005 0.000 0.278 24 T C 1.241 175.888 174.700 -0.088 0.000 0.974 24 T CA -0.345 61.712 62.100 -0.073 0.000 0.893 24 T CB 0.168 68.996 68.868 -0.067 0.000 1.138 24 T HN 0.269 nan 8.240 nan 0.000 0.529 25 E N 1.812 121.952 120.200 -0.099 0.000 2.204 25 E HA -0.165 4.188 4.350 0.005 0.000 0.195 25 E C 2.234 178.778 176.600 -0.094 0.000 0.990 25 E CA 0.496 56.839 56.400 -0.095 0.000 0.821 25 E CB -0.310 29.335 29.700 -0.092 0.000 0.750 25 E HN 0.477 nan 8.360 nan 0.000 0.477 26 R N 1.378 121.832 120.500 -0.078 0.000 2.105 26 R HA -0.217 4.125 4.340 0.005 0.000 0.239 26 R C 2.365 178.593 176.300 -0.120 0.000 1.135 26 R CA 1.809 57.861 56.100 -0.080 0.000 0.967 26 R CB -0.179 30.091 30.300 -0.051 0.000 0.861 26 R HN 0.380 nan 8.270 nan 0.000 0.442 27 E N 0.489 120.619 120.200 -0.116 0.000 2.130 27 E HA -0.229 4.124 4.350 0.005 0.000 0.196 27 E C 1.941 178.405 176.600 -0.225 0.000 0.998 27 E CA 1.459 57.778 56.400 -0.135 0.000 0.806 27 E CB -0.079 29.561 29.700 -0.100 0.000 0.738 27 E HN 0.429 nan 8.360 nan 0.000 0.459 28 L N 0.286 121.348 121.223 -0.268 0.000 1.994 28 L HA -0.195 4.148 4.340 0.005 0.000 0.208 28 L C 2.784 179.062 176.870 -0.987 0.000 1.071 28 L CA 0.764 55.301 54.840 -0.505 0.000 0.745 28 L CB -0.672 41.223 42.059 -0.274 0.000 0.892 28 L HN 0.282 nan 8.230 nan 0.000 0.431 29 L N 0.393 121.287 121.223 -0.548 0.000 2.043 29 L HA -0.238 4.105 4.340 0.005 0.000 0.212 29 L C 2.365 179.054 176.870 -0.302 0.000 1.075 29 L CA 1.835 56.456 54.840 -0.366 0.000 0.752 29 L CB -0.580 41.422 42.059 -0.095 0.000 0.891 29 L HN 0.219 nan 8.230 nan 0.000 0.432 30 E N -0.881 119.176 120.200 -0.238 0.000 2.204 30 E HA -0.178 4.175 4.350 0.005 0.000 0.195 30 E C 2.101 178.614 176.600 -0.145 0.000 0.990 30 E CA 1.169 57.484 56.400 -0.142 0.000 0.821 30 E CB -0.173 29.463 29.700 -0.106 0.000 0.750 30 E HN 0.742 nan 8.360 nan 0.000 0.477 31 S N -0.020 115.522 115.700 -0.263 0.000 2.527 31 S HA -0.074 4.398 4.470 0.005 0.000 0.222 31 S C 0.523 175.128 174.600 0.008 0.000 0.985 31 S CA 0.026 58.131 58.200 -0.158 0.000 0.921 31 S CB -0.064 63.022 63.200 -0.191 0.000 0.772 31 S HN 0.117 nan 8.310 nan 0.000 0.529 32 Y N 3.830 124.126 120.300 -0.007 0.000 2.667 32 Y HA 0.486 5.039 4.550 0.004 0.000 0.340 32 Y C 0.635 176.533 175.900 -0.004 0.000 1.303 32 Y CA -2.585 55.511 58.100 -0.006 0.000 1.769 32 Y CB -1.221 37.235 38.460 -0.006 0.000 1.804 32 Y HN 0.379 nan 8.280 nan 0.000 0.451 33 I N 0.000 120.651 120.570 0.135 0.000 2.984 33 I HA 0.000 4.173 4.170 0.005 0.000 0.288 33 I CA 0.000 61.342 61.300 0.070 0.000 1.566 33 I CB 0.000 38.025 38.000 0.042 0.000 1.214 33 I HN 0.000 nan 8.210 nan 0.000 0.494