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 3exx_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.000 0.000 1.145 2 V N -0.563 119.484 119.914 0.221 0.000 2.975 2 V HA 0.646 4.744 4.120 -0.036 0.000 0.318 2 V C -0.407 175.742 176.094 0.092 0.000 1.077 2 V CA -0.888 61.480 62.300 0.113 0.000 1.000 2 V CB 1.595 33.465 31.823 0.079 0.000 1.066 2 V HN 0.676 nan 8.190 nan 0.000 0.452 3 N N 1.704 120.442 118.700 0.063 0.000 2.444 3 N HA 0.390 5.108 4.740 -0.036 0.000 0.255 3 N C -0.428 175.111 175.510 0.047 0.000 1.255 3 N CA -0.047 53.033 53.050 0.049 0.000 0.933 3 N CB 1.312 39.821 38.487 0.036 0.000 1.143 3 N HN 0.917 nan 8.380 nan 0.000 0.453 4 Q N -0.242 119.587 119.800 0.049 0.000 2.495 4 Q HA 0.278 4.596 4.340 -0.036 0.000 0.287 4 Q C -1.671 174.399 176.000 0.117 0.000 1.078 4 Q CA -0.647 55.194 55.803 0.063 0.000 0.793 4 Q CB 1.320 30.078 28.738 0.033 0.000 1.459 4 Q HN 0.678 nan 8.270 nan 0.000 0.422 5 H N 3.096 122.160 119.070 -0.009 0.000 2.685 5 H HA 0.563 5.102 4.556 -0.028 0.000 0.307 5 H C -1.432 173.891 175.328 -0.008 0.000 1.017 5 H CA -0.629 55.415 56.048 -0.006 0.000 1.237 5 H CB 0.477 30.231 29.762 -0.013 0.000 1.409 5 H HN 0.526 nan 8.280 nan 0.000 0.488 6 L N 6.021 127.267 121.223 0.038 0.000 2.406 6 L HA 0.382 4.700 4.340 -0.036 0.000 0.272 6 L C -0.903 175.975 176.870 0.013 0.000 0.980 6 L CA -0.654 54.176 54.840 -0.017 0.000 0.831 6 L CB 1.786 43.869 42.059 0.040 0.000 1.253 6 L HN 0.618 nan 8.230 nan 0.000 0.406 7 C N 1.776 121.076 119.300 -0.000 0.000 2.614 7 C HA 0.902 5.340 4.460 -0.036 0.000 0.320 7 C C 1.225 176.273 174.990 0.097 0.000 1.200 7 C CA 0.177 59.226 59.018 0.053 0.000 1.700 7 C CB 1.093 28.839 27.740 0.010 0.000 2.275 7 C HN 1.105 nan 8.230 nan 0.000 0.492 8 G N 2.428 111.274 108.800 0.077 0.000 2.611 8 G HA2 -0.328 3.610 3.960 -0.036 0.000 0.301 8 G HA3 -0.328 3.610 3.960 -0.036 0.000 0.301 8 G C 1.217 176.073 174.900 -0.074 0.000 1.233 8 G CA 1.094 46.206 45.100 0.020 0.000 0.993 8 G HN 1.573 nan 8.290 nan 0.000 0.553 9 S N -0.661 114.918 115.700 -0.201 0.000 2.447 9 S HA -0.081 4.367 4.470 -0.036 0.000 0.233 9 S C 1.758 176.188 174.600 -0.284 0.000 1.006 9 S CA 1.803 59.834 58.200 -0.281 0.000 0.957 9 S CB -0.430 62.586 63.200 -0.306 0.000 0.773 9 S HN 0.717 nan 8.310 nan 0.000 0.507 10 H N 0.799 119.825 119.070 -0.074 0.000 2.423 10 H HA 0.080 4.607 4.556 -0.048 0.000 0.297 10 H C 2.096 177.381 175.328 -0.071 0.000 1.075 10 H CA 1.360 57.365 56.048 -0.071 0.000 1.342 10 H CB -0.387 29.332 29.762 -0.071 0.000 1.395 10 H HN 0.387 nan 8.280 nan 0.000 0.530 11 L N 0.727 121.977 121.223 0.045 0.000 2.093 11 L HA -0.091 4.228 4.340 -0.036 0.000 0.208 11 L C 2.310 179.134 176.870 -0.078 0.000 1.085 11 L CA 0.995 55.845 54.840 0.017 0.000 0.755 11 L CB -0.648 41.470 42.059 0.098 0.000 0.904 11 L HN -0.070 nan 8.230 nan 0.000 0.435 12 V N -0.077 119.741 119.914 -0.160 0.000 2.407 12 V HA -0.229 3.869 4.120 -0.036 0.000 0.248 12 V C 2.636 178.638 176.094 -0.154 0.000 1.055 12 V CA 1.759 63.927 62.300 -0.221 0.000 1.049 12 V CB -0.679 30.983 31.823 -0.269 0.000 0.662 12 V HN 0.464 nan 8.190 nan 0.000 0.455 13 E N 0.369 120.513 120.200 -0.093 0.000 2.077 13 E HA -0.189 4.140 4.350 -0.036 0.000 0.193 13 E C 2.380 178.972 176.600 -0.013 0.000 0.989 13 E CA 1.502 57.887 56.400 -0.025 0.000 0.800 13 E CB -0.415 29.278 29.700 -0.011 0.000 0.746 13 E HN 0.587 nan 8.360 nan 0.000 0.452 14 A N 1.267 124.049 122.820 -0.063 0.000 1.902 14 A HA -0.126 4.172 4.320 -0.036 0.000 0.217 14 A C 2.381 179.853 177.584 -0.187 0.000 1.181 14 A CA 0.967 52.949 52.037 -0.092 0.000 0.623 14 A CB -0.701 18.255 19.000 -0.074 0.000 0.818 14 A HN 0.154 nan 8.150 nan 0.000 0.443 15 L N -2.094 118.931 121.223 -0.331 0.000 2.046 15 L HA -0.216 4.102 4.340 -0.036 0.000 0.208 15 L C 2.575 179.087 176.870 -0.597 0.000 1.077 15 L CA 1.891 56.362 54.840 -0.613 0.000 0.747 15 L CB -0.620 40.724 42.059 -1.192 0.000 0.896 15 L HN 0.628 nan 8.230 nan 0.000 0.432 16 Y N -0.025 119.962 120.300 -0.522 0.000 2.165 16 Y HA -0.297 4.243 4.550 -0.016 0.000 0.286 16 Y C 2.416 178.277 175.900 -0.064 0.000 1.155 16 Y CA 1.524 59.564 58.100 -0.100 0.000 1.164 16 Y CB -0.032 38.447 38.460 0.033 0.000 0.978 16 Y HN 0.054 nan 8.280 nan 0.000 0.513 17 L N -0.217 120.942 121.223 -0.106 0.000 2.017 17 L HA -0.142 4.176 4.340 -0.036 0.000 0.208 17 L C 2.246 178.991 176.870 -0.208 0.000 1.073 17 L CA 1.802 56.549 54.840 -0.155 0.000 0.745 17 L CB -1.353 40.673 42.059 -0.056 0.000 0.894 17 L HN 0.269 nan 8.230 nan 0.000 0.432 18 V N -0.298 119.496 119.914 -0.200 0.000 2.295 18 V HA -0.334 3.764 4.120 -0.036 0.000 0.246 18 V C 2.715 178.719 176.094 -0.150 0.000 1.049 18 V CA 1.998 64.186 62.300 -0.186 0.000 1.024 18 V CB -0.679 31.036 31.823 -0.179 0.000 0.648 18 V HN 0.583 nan 8.190 nan 0.000 0.447 19 C N -1.011 118.199 119.300 -0.149 0.000 2.551 19 C HA 0.475 4.913 4.460 -0.036 0.000 0.277 19 C C 1.983 176.909 174.990 -0.107 0.000 1.349 19 C CA -0.069 58.907 59.018 -0.069 0.000 1.750 19 C CB -0.940 26.836 27.740 0.059 0.000 2.058 19 C HN 0.822 nan 8.230 nan 0.000 0.518 20 G N 2.174 110.826 108.800 -0.247 0.000 2.634 20 G HA2 -0.398 3.540 3.960 -0.036 0.000 0.309 20 G HA3 -0.398 3.540 3.960 -0.036 0.000 0.309 20 G C 0.795 175.592 174.900 -0.171 0.000 1.265 20 G CA 0.875 45.794 45.100 -0.303 0.000 0.998 20 G HN 0.668 nan 8.290 nan 0.000 0.551 21 E N 0.746 120.884 120.200 -0.103 0.000 2.478 21 E HA 0.069 4.397 4.350 -0.036 0.000 0.198 21 E C 2.240 178.816 176.600 -0.039 0.000 1.046 21 E CA 0.857 57.224 56.400 -0.056 0.000 0.870 21 E CB -0.123 29.555 29.700 -0.036 0.000 0.818 21 E HN 0.609 nan 8.360 nan 0.000 0.527 22 R N 0.947 121.428 120.500 -0.033 0.000 2.189 22 R HA 0.055 4.373 4.340 -0.036 0.000 0.223 22 R C 1.046 177.329 176.300 -0.029 0.000 1.092 22 R CA 0.568 56.660 56.100 -0.014 0.000 0.989 22 R CB -0.368 29.938 30.300 0.010 0.000 0.876 22 R HN 0.306 nan 8.270 nan 0.000 0.457 23 G N 0.676 109.459 108.800 -0.027 0.000 2.855 23 G HA2 -0.239 3.699 3.960 -0.036 0.000 0.352 23 G HA3 -0.239 3.699 3.960 -0.036 0.000 0.352 23 G C -0.353 174.535 174.900 -0.020 0.000 1.415 23 G CA -0.117 44.925 45.100 -0.097 0.000 0.871 23 G HN 0.354 nan 8.290 nan 0.000 0.543 24 F N -3.282 116.489 119.950 -0.298 0.000 2.741 24 F HA 0.809 5.311 4.527 -0.042 0.000 0.313 24 F C -1.159 174.305 175.800 -0.561 0.000 1.153 24 F CA -2.238 55.587 58.000 -0.292 0.000 0.931 24 F CB 0.831 39.796 39.000 -0.059 0.000 1.335 24 F HN 0.553 nan 8.300 nan 0.000 0.460 25 F N 1.530 121.667 119.950 0.312 0.000 2.458 25 F HA 0.462 4.969 4.527 -0.033 0.000 0.336 25 F C -0.986 175.060 175.800 0.409 0.000 1.114 25 F CA -0.999 57.139 58.000 0.229 0.000 0.987 25 F CB 1.575 40.645 39.000 0.117 0.000 1.130 25 F HN 0.568 nan 8.300 nan 0.000 0.458 26 Y N 2.778 123.311 120.300 0.389 0.000 2.369 26 Y HA 0.472 5.010 4.550 -0.019 0.000 0.337 26 Y C -0.092 175.932 175.900 0.206 0.000 0.961 26 Y CA -1.135 57.149 58.100 0.307 0.000 1.186 26 Y CB 1.029 39.671 38.460 0.304 0.000 1.139 26 Y HN 0.614 nan 8.280 nan 0.000 0.494 27 T N 5.731 120.128 114.554 -0.263 0.000 3.317 27 T HA 0.431 4.759 4.350 -0.036 0.000 0.361 27 T C -2.600 171.912 174.700 -0.313 0.000 1.499 27 T CA -1.553 60.421 62.100 -0.211 0.000 1.529 27 T CB 0.117 68.963 68.868 -0.037 0.000 0.997 27 T HN 0.455 nan 8.240 nan 0.000 0.624 28 P HA 0.294 nan 4.420 nan 0.000 0.270 28 P C -0.082 177.135 177.300 -0.137 0.000 1.223 28 P CA -0.524 62.401 63.100 -0.291 0.000 0.785 28 P CB 0.855 32.401 31.700 -0.257 0.000 0.923 29 K N 0.448 120.799 120.400 -0.082 0.000 2.436 29 K HA 0.175 4.474 4.320 -0.036 0.000 0.275 29 K C 0.916 177.496 176.600 -0.033 0.000 0.999 29 K CA 0.169 56.429 56.287 -0.044 0.000 0.980 29 K CB 0.271 32.756 32.500 -0.025 0.000 0.919 29 K HN 0.626 nan 8.250 nan 0.000 0.484 30 T N 0.000 114.540 114.554 -0.023 0.000 3.816 30 T HA 0.000 4.328 4.350 -0.036 0.000 0.228 30 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 30 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658