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 1qj0_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQYLCGSH 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 0.000 175.778 175.800 -0.036 0.000 0.967 1 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 2 V N 3.825 123.467 119.914 -0.454 0.000 2.999 2 V HA 0.143 4.253 4.120 -0.016 0.000 0.307 2 V C -0.185 175.884 176.094 -0.042 0.000 1.084 2 V CA 0.180 62.337 62.300 -0.238 0.000 1.155 2 V CB 0.599 32.218 31.823 -0.341 0.000 0.975 2 V HN 0.674 nan 8.190 nan 0.000 0.490 3 N N 5.113 123.779 118.700 -0.057 0.000 3.114 3 N HA 0.395 5.125 4.740 -0.016 0.000 0.289 3 N C -0.595 174.836 175.510 -0.131 0.000 1.519 3 N CA 0.046 53.058 53.050 -0.064 0.000 1.026 3 N CB 0.790 39.240 38.487 -0.062 0.000 1.306 3 N HN 0.763 nan 8.380 nan 0.000 0.495 4 Q N -0.159 119.563 119.800 -0.130 0.000 2.565 4 Q HA 0.320 4.650 4.340 -0.016 0.000 0.294 4 Q C -1.134 174.786 176.000 -0.135 0.000 1.005 4 Q CA -0.724 54.967 55.803 -0.187 0.000 0.771 4 Q CB 1.745 30.421 28.738 -0.102 0.000 1.486 4 Q HN 0.227 nan 8.270 nan 0.000 0.422 5 Y N 1.159 121.462 120.300 0.006 0.000 2.605 5 Y HA 0.162 4.699 4.550 -0.021 0.000 0.336 5 Y C -0.174 175.741 175.900 0.025 0.000 1.111 5 Y CA 0.372 58.483 58.100 0.019 0.000 1.422 5 Y CB 0.083 38.551 38.460 0.013 0.000 1.193 5 Y HN 0.279 nan 8.280 nan 0.000 0.526 6 L N 4.508 125.857 121.223 0.209 0.000 2.287 6 L HA 0.534 4.865 4.340 -0.016 0.000 0.287 6 L C -0.664 176.302 176.870 0.159 0.000 1.022 6 L CA -0.276 54.658 54.840 0.157 0.000 0.814 6 L CB 0.848 42.988 42.059 0.134 0.000 1.217 6 L HN 0.678 nan 8.230 nan 0.000 0.420 7 C N 1.586 120.986 119.300 0.166 0.000 3.154 7 C HA 0.842 5.292 4.460 -0.016 0.000 0.312 7 C C 1.099 176.154 174.990 0.108 0.000 1.349 7 C CA -0.023 59.076 59.018 0.134 0.000 1.518 7 C CB 1.177 28.983 27.740 0.111 0.000 1.934 7 C HN 1.069 nan 8.230 nan 0.000 0.462 8 G N 2.089 110.930 108.800 0.070 0.000 2.652 8 G HA2 -0.333 3.617 3.960 -0.016 0.000 0.318 8 G HA3 -0.333 3.617 3.960 -0.016 0.000 0.318 8 G C 1.186 176.025 174.900 -0.102 0.000 1.295 8 G CA 1.348 46.448 45.100 -0.001 0.000 0.999 8 G HN 1.727 nan 8.290 nan 0.000 0.548 9 S N -0.754 114.828 115.700 -0.197 0.000 2.489 9 S HA -0.024 4.436 4.470 -0.016 0.000 0.228 9 S C 1.748 176.190 174.600 -0.263 0.000 0.995 9 S CA 1.606 59.653 58.200 -0.255 0.000 0.934 9 S CB -0.365 62.669 63.200 -0.276 0.000 0.771 9 S HN 0.710 nan 8.310 nan 0.000 0.522 10 H N 1.189 120.234 119.070 -0.041 0.000 2.357 10 H HA 0.056 4.594 4.556 -0.029 0.000 0.301 10 H C 2.201 177.510 175.328 -0.033 0.000 1.082 10 H CA 1.514 57.545 56.048 -0.029 0.000 1.342 10 H CB -0.592 29.166 29.762 -0.007 0.000 1.389 10 H HN 0.414 nan 8.280 nan 0.000 0.511 11 L N 1.562 122.828 121.223 0.072 0.000 2.046 11 L HA -0.117 4.214 4.340 -0.016 0.000 0.208 11 L C 2.592 179.397 176.870 -0.107 0.000 1.077 11 L CA 1.375 56.228 54.840 0.022 0.000 0.747 11 L CB -0.854 41.245 42.059 0.066 0.000 0.896 11 L HN 0.154 nan 8.230 nan 0.000 0.432 12 V N -1.645 118.139 119.914 -0.217 0.000 2.427 12 V HA -0.171 3.939 4.120 -0.016 0.000 0.248 12 V C 2.463 178.427 176.094 -0.216 0.000 1.051 12 V CA 1.926 64.037 62.300 -0.314 0.000 1.048 12 V CB -0.672 30.930 31.823 -0.369 0.000 0.666 12 V HN 0.521 nan 8.190 nan 0.000 0.456 13 E N 0.925 121.066 120.200 -0.098 0.000 2.204 13 E HA 0.028 4.368 4.350 -0.016 0.000 0.194 13 E C 2.142 178.771 176.600 0.049 0.000 0.989 13 E CA 1.558 57.958 56.400 -0.001 0.000 0.824 13 E CB -0.588 29.115 29.700 0.005 0.000 0.756 13 E HN 0.755 nan 8.360 nan 0.000 0.477 14 A N 0.265 123.099 122.820 0.024 0.000 1.898 14 A HA -0.115 4.196 4.320 -0.016 0.000 0.216 14 A C 2.292 179.856 177.584 -0.034 0.000 1.181 14 A CA 1.164 53.256 52.037 0.092 0.000 0.620 14 A CB -0.653 18.465 19.000 0.197 0.000 0.819 14 A HN 0.305 nan 8.150 nan 0.000 0.442 15 L N -2.098 118.979 121.223 -0.243 0.000 1.989 15 L HA -0.226 4.104 4.340 -0.016 0.000 0.211 15 L C 2.568 179.173 176.870 -0.441 0.000 1.071 15 L CA 2.068 56.596 54.840 -0.521 0.000 0.749 15 L CB -0.780 40.583 42.059 -1.160 0.000 0.890 15 L HN 0.586 nan 8.230 nan 0.000 0.431 16 Y N 0.524 120.550 120.300 -0.457 0.000 2.102 16 Y HA -0.364 4.186 4.550 0.001 0.000 0.280 16 Y C 2.378 178.289 175.900 0.018 0.000 1.178 16 Y CA 2.104 60.198 58.100 -0.010 0.000 1.146 16 Y CB -0.317 38.198 38.460 0.092 0.000 0.968 16 Y HN 0.119 nan 8.280 nan 0.000 0.504 17 L N 0.303 121.551 121.223 0.042 0.000 1.994 17 L HA -0.106 4.224 4.340 -0.016 0.000 0.208 17 L C 2.556 179.396 176.870 -0.050 0.000 1.071 17 L CA 2.274 57.112 54.840 -0.002 0.000 0.745 17 L CB -1.639 40.493 42.059 0.123 0.000 0.892 17 L HN 0.327 nan 8.230 nan 0.000 0.431 18 V N -1.795 118.088 119.914 -0.052 0.000 3.041 18 V HA -0.138 3.972 4.120 -0.016 0.000 0.260 18 V C 1.993 178.023 176.094 -0.106 0.000 1.105 18 V CA 1.669 63.908 62.300 -0.101 0.000 1.125 18 V CB -0.771 30.926 31.823 -0.210 0.000 0.730 18 V HN 0.590 nan 8.190 nan 0.000 0.479 19 C N 0.977 120.222 119.300 -0.091 0.000 2.780 19 C HA 0.620 5.071 4.460 -0.016 0.000 0.267 19 C C 1.816 176.781 174.990 -0.042 0.000 1.266 19 C CA 0.041 59.040 59.018 -0.032 0.000 1.709 19 C CB -1.409 26.370 27.740 0.065 0.000 1.975 19 C HN 1.040 nan 8.230 nan 0.000 0.582 20 G N 1.894 110.620 108.800 -0.123 0.000 2.575 20 G HA2 -0.303 3.647 3.960 -0.016 0.000 0.267 20 G HA3 -0.303 3.647 3.960 -0.016 0.000 0.267 20 G C 0.278 175.123 174.900 -0.091 0.000 1.264 20 G CA 0.681 45.703 45.100 -0.130 0.000 0.935 20 G HN 0.485 nan 8.290 nan 0.000 0.568 21 E N 0.602 120.769 120.200 -0.055 0.000 2.472 21 E HA 0.054 4.395 4.350 -0.016 0.000 0.200 21 E C 2.450 179.052 176.600 0.003 0.000 1.046 21 E CA 1.018 57.404 56.400 -0.023 0.000 0.871 21 E CB -0.081 29.611 29.700 -0.014 0.000 0.806 21 E HN 0.536 nan 8.360 nan 0.000 0.533 22 R N 0.517 121.024 120.500 0.012 0.000 2.115 22 R HA 0.076 4.406 4.340 -0.016 0.000 0.226 22 R C 1.136 177.473 176.300 0.062 0.000 1.100 22 R CA 0.644 56.767 56.100 0.038 0.000 0.980 22 R CB -0.403 29.923 30.300 0.043 0.000 0.875 22 R HN 0.239 nan 8.270 nan 0.000 0.445 23 G N 0.622 109.476 108.800 0.089 0.000 2.741 23 G HA2 -0.250 3.700 3.960 -0.016 0.000 0.222 23 G HA3 -0.250 3.700 3.960 -0.016 0.000 0.222 23 G C -0.290 174.744 174.900 0.225 0.000 1.364 23 G CA -0.070 45.098 45.100 0.114 0.000 0.866 23 G HN 0.361 nan 8.290 nan 0.000 0.555 24 F N -2.981 117.016 119.950 0.078 0.000 2.877 24 F HA 0.828 5.342 4.527 -0.020 0.000 0.319 24 F C -0.617 175.267 175.800 0.139 0.000 1.174 24 F CA -1.589 56.431 58.000 0.034 0.000 0.903 24 F CB 0.732 39.694 39.000 -0.064 0.000 1.357 24 F HN 1.187 nan 8.300 nan 0.000 0.472 25 F N 0.146 120.325 119.950 0.382 0.000 2.577 25 F HA 0.773 5.292 4.527 -0.013 0.000 0.318 25 F C -1.844 174.224 175.800 0.447 0.000 1.065 25 F CA -1.693 56.453 58.000 0.243 0.000 0.929 25 F CB 1.673 40.738 39.000 0.109 0.000 1.237 25 F HN 0.684 nan 8.300 nan 0.000 0.468 26 Y N 1.859 122.379 120.300 0.366 0.000 2.349 26 Y HA 0.564 5.115 4.550 0.001 0.000 0.324 26 Y C -1.022 175.015 175.900 0.227 0.000 1.005 26 Y CA -1.059 57.206 58.100 0.274 0.000 1.240 26 Y CB 1.784 40.431 38.460 0.312 0.000 1.117 26 Y HN 0.840 nan 8.280 nan 0.000 0.463 27 T N 5.000 119.398 114.554 -0.261 0.000 3.141 27 T HA 0.309 4.649 4.350 -0.016 0.000 0.377 27 T C -2.212 172.278 174.700 -0.351 0.000 1.258 27 T CA -1.415 60.562 62.100 -0.206 0.000 1.263 27 T CB 1.106 69.993 68.868 0.031 0.000 1.066 27 T HN 0.513 nan 8.240 nan 0.000 0.546 28 P HA 0.127 nan 4.420 nan 0.000 0.231 28 P C 0.445 177.661 177.300 -0.139 0.000 1.168 28 P CA 0.085 62.961 63.100 -0.374 0.000 0.779 28 P CB 0.399 31.909 31.700 -0.317 0.000 0.844 29 K N 0.613 120.949 120.400 -0.107 0.000 2.380 29 K HA 0.117 4.427 4.320 -0.016 0.000 0.267 29 K C 0.359 176.940 176.600 -0.032 0.000 0.990 29 K CA -0.031 56.228 56.287 -0.048 0.000 0.946 29 K CB 0.225 32.706 32.500 -0.033 0.000 0.937 29 K HN -0.067 nan 8.250 nan 0.000 0.491 30 T N 0.000 114.544 114.554 -0.017 0.000 3.816 30 T HA 0.000 4.340 4.350 -0.016 0.000 0.228 30 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658