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 2c8q_1_B 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 0.000 175.780 175.800 -0.033 0.000 0.967 1 F CA 0.000 57.982 58.000 -0.031 0.000 1.383 1 F CB 0.000 38.979 39.000 -0.036 0.000 1.145 2 V N -0.977 118.622 119.914 -0.525 0.000 3.174 2 V HA 0.313 4.433 4.120 0.000 0.000 0.254 2 V C 0.419 176.393 176.094 -0.201 0.000 1.120 2 V CA 1.200 63.268 62.300 -0.388 0.000 1.114 2 V CB -0.702 30.807 31.823 -0.524 0.000 0.756 2 V HN 0.324 nan 8.190 nan 0.000 0.467 3 N N 2.709 121.307 118.700 -0.170 0.000 3.250 3 N HA 0.355 5.095 4.740 0.000 0.000 0.307 3 N C -0.041 175.408 175.510 -0.101 0.000 1.355 3 N CA -0.226 52.748 53.050 -0.127 0.000 1.192 3 N CB 0.098 38.517 38.487 -0.113 0.000 1.478 3 N HN 0.885 nan 8.380 nan 0.000 0.543 4 Q N -1.496 118.244 119.800 -0.100 0.000 2.707 4 Q HA 0.330 4.670 4.340 0.000 0.000 0.307 4 Q C -1.280 174.647 176.000 -0.122 0.000 0.934 4 Q CA -0.957 54.792 55.803 -0.090 0.000 0.753 4 Q CB 0.887 29.634 28.738 0.015 0.000 1.478 4 Q HN 0.250 nan 8.270 nan 0.000 0.458 5 H N 0.100 119.184 119.070 0.023 0.000 2.848 5 H HA 0.404 4.961 4.556 0.000 0.000 0.317 5 H C -0.866 174.493 175.328 0.052 0.000 1.046 5 H CA 0.343 56.408 56.048 0.028 0.000 1.470 5 H CB 0.445 30.222 29.762 0.024 0.000 1.483 5 H HN 0.247 nan 8.280 nan 0.000 0.548 6 L N 4.396 125.707 121.223 0.147 0.000 2.372 6 L HA 0.419 4.759 4.340 0.000 0.000 0.274 6 L C -0.928 176.003 176.870 0.101 0.000 0.988 6 L CA -0.471 54.448 54.840 0.132 0.000 0.833 6 L CB 1.217 43.333 42.059 0.095 0.000 1.236 6 L HN 0.665 nan 8.230 nan 0.000 0.410 7 C N 1.986 121.318 119.300 0.053 0.000 2.634 7 C HA 0.884 5.344 4.460 0.000 0.000 0.313 7 C C 1.168 176.119 174.990 -0.065 0.000 1.198 7 C CA 0.015 59.033 59.018 0.000 0.000 1.605 7 C CB 1.001 28.714 27.740 -0.045 0.000 2.196 7 C HN 1.109 nan 8.230 nan 0.000 0.486 8 G N 2.759 111.559 108.800 -0.000 0.000 2.622 8 G HA2 -0.342 3.619 3.960 0.000 0.000 0.307 8 G HA3 -0.342 3.619 3.960 0.000 0.000 0.307 8 G C 1.339 176.191 174.900 -0.080 0.000 1.226 8 G CA 1.291 46.374 45.100 -0.029 0.000 0.997 8 G HN 1.634 nan 8.290 nan 0.000 0.551 9 S N -0.493 115.189 115.700 -0.030 0.000 2.419 9 S HA -0.132 4.338 4.470 0.000 0.000 0.233 9 S C 1.743 176.405 174.600 0.103 0.000 1.016 9 S CA 2.077 60.287 58.200 0.016 0.000 0.974 9 S CB -0.720 62.521 63.200 0.069 0.000 0.786 9 S HN 0.810 nan 8.310 nan 0.000 0.492 10 H N 0.241 119.279 119.070 -0.052 0.000 2.357 10 H HA 0.036 4.592 4.556 0.000 0.000 0.301 10 H C 2.201 177.507 175.328 -0.038 0.000 1.082 10 H CA 1.206 57.239 56.048 -0.026 0.000 1.342 10 H CB -0.131 29.635 29.762 0.006 0.000 1.389 10 H HN 0.323 nan 8.280 nan 0.000 0.511 11 L N 0.764 122.028 121.223 0.067 0.000 2.044 11 L HA -0.099 4.242 4.340 0.000 0.000 0.205 11 L C 2.306 179.085 176.870 -0.152 0.000 1.075 11 L CA 1.062 55.894 54.840 -0.014 0.000 0.747 11 L CB -0.535 41.542 42.059 0.030 0.000 0.903 11 L HN -0.006 nan 8.230 nan 0.000 0.435 12 V N 0.065 119.817 119.914 -0.270 0.000 2.332 12 V HA -0.323 3.797 4.120 0.000 0.000 0.248 12 V C 2.624 178.587 176.094 -0.218 0.000 1.055 12 V CA 2.033 64.126 62.300 -0.344 0.000 1.038 12 V CB -0.586 31.030 31.823 -0.344 0.000 0.651 12 V HN 0.639 nan 8.190 nan 0.000 0.450 13 E N 0.162 120.307 120.200 -0.092 0.000 2.085 13 E HA -0.242 4.108 4.350 0.000 0.000 0.194 13 E C 2.213 178.825 176.600 0.020 0.000 0.994 13 E CA 1.481 57.874 56.400 -0.010 0.000 0.801 13 E CB -0.263 29.424 29.700 -0.022 0.000 0.743 13 E HN 0.569 nan 8.360 nan 0.000 0.453 14 A N 0.987 123.813 122.820 0.012 0.000 1.877 14 A HA -0.159 4.161 4.320 0.000 0.000 0.216 14 A C 2.222 179.793 177.584 -0.023 0.000 1.186 14 A CA 1.316 53.422 52.037 0.115 0.000 0.620 14 A CB -0.728 18.341 19.000 0.114 0.000 0.822 14 A HN 0.327 nan 8.150 nan 0.000 0.443 15 L N -2.076 118.978 121.223 -0.281 0.000 2.012 15 L HA -0.226 4.114 4.340 0.000 0.000 0.210 15 L C 2.586 179.143 176.870 -0.521 0.000 1.073 15 L CA 1.958 56.445 54.840 -0.589 0.000 0.748 15 L CB -0.729 40.589 42.059 -1.235 0.000 0.891 15 L HN 0.596 nan 8.230 nan 0.000 0.431 16 Y N 0.637 120.617 120.300 -0.533 0.000 2.114 16 Y HA -0.298 4.253 4.550 0.000 0.000 0.282 16 Y C 2.301 178.209 175.900 0.013 0.000 1.165 16 Y CA 1.711 59.795 58.100 -0.028 0.000 1.148 16 Y CB -0.320 38.179 38.460 0.066 0.000 0.972 16 Y HN 0.005 nan 8.280 nan 0.000 0.504 17 L N -1.405 119.758 121.223 -0.099 0.000 2.056 17 L HA -0.187 4.153 4.340 0.000 0.000 0.207 17 L C 2.364 179.215 176.870 -0.032 0.000 1.078 17 L CA 1.027 55.777 54.840 -0.149 0.000 0.749 17 L CB -0.648 41.340 42.059 -0.118 0.000 0.901 17 L HN 0.126 nan 8.230 nan 0.000 0.433 18 V N -1.156 118.789 119.914 0.053 0.000 2.323 18 V HA -0.266 3.854 4.120 0.000 0.000 0.244 18 V C 2.381 178.468 176.094 -0.012 0.000 1.041 18 V CA 1.680 64.005 62.300 0.042 0.000 1.025 18 V CB -0.185 31.636 31.823 -0.004 0.000 0.656 18 V HN 0.543 nan 8.190 nan 0.000 0.451 19 C N -0.472 118.815 119.300 -0.021 0.000 2.485 19 C HA 0.397 4.858 4.460 0.000 0.000 0.277 19 C C 1.980 176.981 174.990 0.018 0.000 1.376 19 C CA 0.064 59.102 59.018 0.033 0.000 1.759 19 C CB -1.267 26.556 27.740 0.139 0.000 1.970 19 C HN 0.820 nan 8.230 nan 0.000 0.509 20 G N 1.066 109.828 108.800 -0.064 0.000 2.596 20 G HA2 -0.350 3.611 3.960 0.000 0.000 0.295 20 G HA3 -0.350 3.611 3.960 0.000 0.000 0.295 20 G C 0.624 175.508 174.900 -0.028 0.000 1.240 20 G CA 0.731 45.767 45.100 -0.107 0.000 0.985 20 G HN 0.492 nan 8.290 nan 0.000 0.555 21 E N 0.674 120.868 120.200 -0.011 0.000 2.338 21 E HA -0.050 4.300 4.350 0.000 0.000 0.197 21 E C 2.723 179.347 176.600 0.040 0.000 1.007 21 E CA 0.714 57.125 56.400 0.019 0.000 0.849 21 E CB -0.064 29.643 29.700 0.012 0.000 0.774 21 E HN 0.481 nan 8.360 nan 0.000 0.506 22 R N 0.347 120.876 120.500 0.049 0.000 2.096 22 R HA -0.053 4.288 4.340 0.000 0.000 0.235 22 R C 1.280 177.636 176.300 0.093 0.000 1.127 22 R CA 0.672 56.814 56.100 0.069 0.000 0.968 22 R CB -0.365 29.981 30.300 0.075 0.000 0.861 22 R HN 0.186 nan 8.270 nan 0.000 0.440 23 G N 0.286 109.161 108.800 0.125 0.000 2.750 23 G HA2 -0.255 3.705 3.960 0.000 0.000 0.228 23 G HA3 -0.255 3.705 3.960 0.000 0.000 0.228 23 G C -0.279 174.770 174.900 0.248 0.000 1.367 23 G CA -0.022 45.163 45.100 0.141 0.000 0.871 23 G HN 0.387 nan 8.290 nan 0.000 0.560 24 F N -2.787 117.228 119.950 0.108 0.000 2.779 24 F HA 0.800 5.327 4.527 0.001 0.000 0.316 24 F C -0.599 175.312 175.800 0.184 0.000 1.164 24 F CA -1.797 56.243 58.000 0.066 0.000 0.924 24 F CB 0.941 39.931 39.000 -0.016 0.000 1.348 24 F HN 1.102 nan 8.300 nan 0.000 0.467 25 F N 0.684 120.822 119.950 0.314 0.000 2.507 25 F HA 0.688 5.216 4.527 0.001 0.000 0.325 25 F C -1.697 174.366 175.800 0.438 0.000 1.116 25 F CA -1.502 56.637 58.000 0.232 0.000 0.930 25 F CB 1.337 40.405 39.000 0.113 0.000 1.146 25 F HN 0.666 nan 8.300 nan 0.000 0.447 26 Y N 3.334 123.863 120.300 0.383 0.000 2.402 26 Y HA 0.516 5.066 4.550 0.000 0.000 0.332 26 Y C -0.358 175.681 175.900 0.232 0.000 0.960 26 Y CA -1.123 57.151 58.100 0.290 0.000 1.228 26 Y CB 1.458 40.118 38.460 0.333 0.000 1.120 26 Y HN 0.823 nan 8.280 nan 0.000 0.491 27 T N 5.277 119.732 114.554 -0.166 0.000 3.327 27 T HA 0.294 4.644 4.350 0.000 0.000 0.373 27 T C -1.861 172.653 174.700 -0.310 0.000 1.589 27 T CA -1.478 60.530 62.100 -0.154 0.000 1.497 27 T CB 0.757 69.678 68.868 0.088 0.000 1.032 27 T HN 0.549 nan 8.240 nan 0.000 0.640 28 P HA -0.019 nan 4.420 nan 0.000 0.221 28 P C 0.429 177.636 177.300 -0.155 0.000 1.150 28 P CA 0.886 63.748 63.100 -0.397 0.000 0.800 28 P CB 0.335 31.798 31.700 -0.395 0.000 0.787 29 K N 0.000 120.331 120.400 -0.115 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.254 56.287 -0.054 0.000 0.000 29 K CB 0.000 32.479 32.500 -0.035 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000