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 1guj_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.881 174.900 -0.032 0.000 0.946 1 G CA 0.000 45.176 45.100 0.126 0.000 0.502 2 I N 0.386 120.714 120.570 -0.404 0.000 2.315 2 I HA -0.087 4.084 4.170 0.001 0.000 0.248 2 I C 2.516 178.465 176.117 -0.281 0.000 1.117 2 I CA 1.284 62.155 61.300 -0.715 0.000 1.404 2 I CB -0.065 37.307 38.000 -1.046 0.000 1.071 2 I HN 0.213 nan 8.210 nan 0.000 0.419 3 V N 0.978 120.786 119.914 -0.176 0.000 2.295 3 V HA -0.263 3.857 4.120 0.001 0.000 0.246 3 V C 2.567 178.626 176.094 -0.058 0.000 1.049 3 V CA 2.157 64.398 62.300 -0.097 0.000 1.024 3 V CB -0.798 30.985 31.823 -0.067 0.000 0.648 3 V HN 0.511 nan 8.190 nan 0.000 0.447 4 E N 0.107 120.286 120.200 -0.035 0.000 2.072 4 E HA -0.230 4.120 4.350 0.001 0.000 0.191 4 E C 2.224 178.826 176.600 0.003 0.000 0.985 4 E CA 1.511 57.907 56.400 -0.007 0.000 0.801 4 E CB -0.072 29.635 29.700 0.012 0.000 0.750 4 E HN 0.685 nan 8.360 nan 0.000 0.452 5 Q N -1.013 118.794 119.800 0.012 0.000 2.123 5 Q HA -0.068 4.273 4.340 0.001 0.000 0.199 5 Q C 2.113 178.125 176.000 0.020 0.000 0.966 5 Q CA 1.427 57.257 55.803 0.044 0.000 0.845 5 Q CB 0.208 29.021 28.738 0.125 0.000 0.907 5 Q HN 0.366 nan 8.270 nan 0.000 0.439 6 c N -2.089 116.500 118.600 -0.019 0.000 3.188 6 c HA 0.177 4.748 4.570 0.001 0.000 0.315 6 c C 2.384 176.459 174.090 -0.026 0.000 1.285 6 c CA -0.749 55.567 56.329 -0.020 0.000 1.729 6 c CB -0.361 42.123 42.510 -0.043 0.000 2.257 6 c HN 0.652 nan 8.230 nan 0.000 0.645 7 C N 0.474 119.754 119.300 -0.034 0.000 2.519 7 C HA 0.056 4.516 4.460 0.001 0.000 0.297 7 C C 2.848 177.828 174.990 -0.017 0.000 1.414 7 C CA 1.479 60.480 59.018 -0.028 0.000 1.893 7 C CB -0.943 26.775 27.740 -0.036 0.000 2.134 7 C HN 0.553 nan 8.230 nan 0.000 0.580 8 T N 1.182 115.726 114.554 -0.015 0.000 2.737 8 T HA 0.027 4.378 4.350 0.001 0.000 0.265 8 T C 1.004 175.702 174.700 -0.003 0.000 1.038 8 T CA 1.472 63.567 62.100 -0.008 0.000 1.144 8 T CB -0.178 68.687 68.868 -0.005 0.000 0.866 8 T HN 0.567 nan 8.240 nan 0.000 0.434 9 S N -0.268 115.432 115.700 0.000 0.000 2.745 9 S HA 0.634 5.105 4.470 0.001 0.000 0.292 9 S C -0.229 174.374 174.600 0.004 0.000 1.127 9 S CA -0.763 57.440 58.200 0.005 0.000 1.007 9 S CB 1.016 64.224 63.200 0.013 0.000 1.165 9 S HN 0.195 nan 8.310 nan 0.000 0.544 10 I N 1.360 121.934 120.570 0.007 0.000 2.377 10 I HA 0.382 4.552 4.170 0.001 0.000 0.293 10 I C -0.201 175.924 176.117 0.014 0.000 0.987 10 I CA -0.563 60.740 61.300 0.006 0.000 1.185 10 I CB 1.060 39.061 38.000 0.002 0.000 1.341 10 I HN 0.709 nan 8.210 nan 0.000 0.455 11 c N 3.050 121.660 118.600 0.018 0.000 2.454 11 c HA 0.820 5.391 4.570 0.001 0.000 0.336 11 c C 0.712 174.815 174.090 0.022 0.000 1.189 11 c CA -0.780 55.570 56.329 0.034 0.000 1.877 11 c CB 0.930 43.476 42.510 0.060 0.000 2.348 11 c HN 0.831 nan 8.230 nan 0.000 0.508 12 S N 1.617 117.332 115.700 0.025 0.000 2.624 12 S HA 0.282 4.753 4.470 0.001 0.000 0.263 12 S C 0.798 175.396 174.600 -0.003 0.000 1.287 12 S CA -0.236 57.959 58.200 -0.009 0.000 0.990 12 S CB 0.486 63.678 63.200 -0.014 0.000 0.950 12 S HN 1.239 nan 8.310 nan 0.000 0.561 13 L N 0.534 121.711 121.223 -0.077 0.000 2.042 13 L HA -0.040 4.301 4.340 0.001 0.000 0.210 13 L C 2.040 178.960 176.870 0.083 0.000 1.076 13 L CA 1.935 56.745 54.840 -0.051 0.000 0.749 13 L CB -1.102 40.863 42.059 -0.156 0.000 0.893 13 L HN 0.796 nan 8.230 nan 0.000 0.432 14 Y N -0.075 120.239 120.300 0.024 0.000 2.373 14 Y HA -0.129 4.422 4.550 0.002 0.000 0.293 14 Y C 2.676 178.590 175.900 0.023 0.000 1.129 14 Y CA 0.988 59.098 58.100 0.017 0.000 1.226 14 Y CB -0.855 37.609 38.460 0.006 0.000 1.000 14 Y HN 0.416 nan 8.280 nan 0.000 0.549 15 Q N -0.832 119.082 119.800 0.190 0.000 2.119 15 Q HA -0.163 4.178 4.340 0.001 0.000 0.201 15 Q C 2.234 178.366 176.000 0.220 0.000 0.972 15 Q CA 1.255 57.150 55.803 0.154 0.000 0.847 15 Q CB -0.391 28.428 28.738 0.135 0.000 0.903 15 Q HN 0.365 nan 8.270 nan 0.000 0.433 16 L N 1.256 122.600 121.223 0.202 0.000 2.046 16 L HA -0.169 4.171 4.340 0.001 0.000 0.208 16 L C 1.752 178.769 176.870 0.245 0.000 1.077 16 L CA 1.849 56.828 54.840 0.231 0.000 0.747 16 L CB -0.228 41.904 42.059 0.121 0.000 0.896 16 L HN 0.132 nan 8.230 nan 0.000 0.432 17 E N -0.845 119.460 120.200 0.175 0.000 2.204 17 E HA -0.224 4.126 4.350 0.001 0.000 0.194 17 E C 1.739 178.378 176.600 0.066 0.000 0.989 17 E CA 0.832 57.311 56.400 0.131 0.000 0.824 17 E CB -0.200 29.592 29.700 0.153 0.000 0.756 17 E HN 0.498 nan 8.360 nan 0.000 0.477 18 N N 0.120 118.830 118.700 0.017 0.000 2.348 18 N HA -0.177 4.564 4.740 0.001 0.000 0.185 18 N C 0.827 176.171 175.510 -0.277 0.000 1.019 18 N CA 1.008 53.971 53.050 -0.146 0.000 0.880 18 N CB -0.078 38.289 38.487 -0.199 0.000 0.965 18 N HN 0.218 nan 8.380 nan 0.000 0.437 19 Y N -0.564 119.748 120.300 0.021 0.000 2.546 19 Y HA 0.177 4.726 4.550 -0.000 0.000 0.287 19 Y C 1.075 176.982 175.900 0.012 0.000 1.158 19 Y CA -0.355 57.754 58.100 0.015 0.000 1.307 19 Y CB -0.327 38.142 38.460 0.015 0.000 1.036 19 Y HN 0.021 nan 8.280 nan 0.000 0.532 20 C N 0.758 120.114 119.300 0.093 0.000 2.580 20 C HA 0.150 4.611 4.460 0.001 0.000 0.371 20 C C 1.069 176.077 174.990 0.029 0.000 1.308 20 C CA -1.048 58.008 59.018 0.063 0.000 2.428 20 C CB -0.006 27.762 27.740 0.046 0.000 2.529 20 C HN 0.398 nan 8.230 nan 0.000 0.657 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.741 4.740 0.001 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667