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 2omi_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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.919 174.900 0.031 0.000 0.946 1 G CA 0.000 45.145 45.100 0.075 0.000 0.502 2 I N 1.253 121.748 120.570 -0.126 0.000 2.585 2 I HA 0.096 4.266 4.170 -0.001 0.000 0.254 2 I C 2.568 178.558 176.117 -0.212 0.000 1.129 2 I CA 0.816 61.880 61.300 -0.394 0.000 1.455 2 I CB 0.135 37.580 38.000 -0.925 0.000 1.111 2 I HN 0.114 nan 8.210 nan 0.000 0.433 3 V N 2.303 122.131 119.914 -0.144 0.000 2.392 3 V HA -0.254 3.866 4.120 -0.001 0.000 0.249 3 V C 2.483 178.545 176.094 -0.053 0.000 1.059 3 V CA 2.098 64.345 62.300 -0.089 0.000 1.051 3 V CB -0.878 30.906 31.823 -0.065 0.000 0.658 3 V HN 0.545 nan 8.190 nan 0.000 0.455 4 E N 0.056 120.234 120.200 -0.035 0.000 2.208 4 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 4 E C 2.027 178.625 176.600 -0.003 0.000 0.988 4 E CA 1.068 57.460 56.400 -0.012 0.000 0.828 4 E CB -0.378 29.323 29.700 0.000 0.000 0.763 4 E HN 0.734 nan 8.360 nan 0.000 0.478 5 Q N -0.204 119.595 119.800 -0.001 0.000 2.269 5 Q HA 0.004 4.343 4.340 -0.001 0.000 0.201 5 Q C 0.919 176.921 176.000 0.003 0.000 0.946 5 Q CA 1.112 56.927 55.803 0.021 0.000 0.877 5 Q CB 0.303 29.087 28.738 0.077 0.000 0.963 5 Q HN 0.252 nan 8.270 nan 0.000 0.472 6 c N -1.180 117.404 118.600 -0.027 0.000 3.642 6 c HA 0.344 4.914 4.570 -0.001 0.000 0.305 6 c C 1.231 175.302 174.090 -0.031 0.000 1.492 6 c CA -0.668 55.642 56.329 -0.032 0.000 1.809 6 c CB -0.191 42.280 42.510 -0.065 0.000 2.639 6 c HN 0.552 nan 8.230 nan 0.000 0.672 7 C N 1.361 120.644 119.300 -0.029 0.000 2.974 7 C HA 0.156 4.616 4.460 -0.001 0.000 0.282 7 C C 2.322 177.303 174.990 -0.015 0.000 1.292 7 C CA 0.938 59.941 59.018 -0.025 0.000 1.710 7 C CB -1.673 26.049 27.740 -0.031 0.000 2.036 7 C HN 0.811 nan 8.230 nan 0.000 0.629 8 T N -4.564 109.985 114.554 -0.009 0.000 3.010 8 T HA 0.150 4.500 4.350 -0.001 0.000 0.252 8 T C 0.501 175.201 174.700 -0.000 0.000 0.963 8 T CA 0.233 62.330 62.100 -0.004 0.000 0.952 8 T CB 0.131 68.997 68.868 -0.002 0.000 1.182 8 T HN 0.146 nan 8.240 nan 0.000 0.495 9 S N 1.059 116.760 115.700 0.002 0.000 2.482 9 S HA 0.658 5.128 4.470 -0.001 0.000 0.303 9 S C -0.253 174.352 174.600 0.008 0.000 1.091 9 S CA -0.771 57.434 58.200 0.007 0.000 1.057 9 S CB 1.091 64.298 63.200 0.011 0.000 1.031 9 S HN 0.404 nan 8.310 nan 0.000 0.485 10 I N 2.261 122.837 120.570 0.011 0.000 2.598 10 I HA 0.047 4.217 4.170 -0.001 0.000 0.284 10 I C -0.021 176.109 176.117 0.022 0.000 1.140 10 I CA -0.089 61.219 61.300 0.013 0.000 1.420 10 I CB 0.007 38.016 38.000 0.015 0.000 1.387 10 I HN 0.471 nan 8.210 nan 0.000 0.553 11 c N 6.029 124.642 118.600 0.021 0.000 2.394 11 c HA 0.239 4.809 4.570 -0.001 0.000 0.362 11 c C 1.011 175.126 174.090 0.042 0.000 1.268 11 c CA -0.788 55.561 56.329 0.033 0.000 1.828 11 c CB -0.385 42.143 42.510 0.031 0.000 2.442 11 c HN 0.895 nan 8.230 nan 0.000 0.549 12 S N 3.574 119.312 115.700 0.064 0.000 2.566 12 S HA 0.101 4.571 4.470 -0.001 0.000 0.280 12 S C 1.041 175.693 174.600 0.086 0.000 1.343 12 S CA -0.549 57.704 58.200 0.089 0.000 1.036 12 S CB 0.342 63.631 63.200 0.149 0.000 0.866 12 S HN 0.510 nan 8.310 nan 0.000 0.526 13 L N 1.190 122.468 121.223 0.091 0.000 2.089 13 L HA -0.102 4.238 4.340 -0.001 0.000 0.213 13 L C 2.221 179.158 176.870 0.112 0.000 1.079 13 L CA 1.899 56.791 54.840 0.087 0.000 0.758 13 L CB -1.882 40.225 42.059 0.080 0.000 0.891 13 L HN 0.941 nan 8.230 nan 0.000 0.433 14 Y N 0.177 120.494 120.300 0.028 0.000 2.200 14 Y HA -0.241 4.309 4.550 -0.001 0.000 0.290 14 Y C 2.571 178.489 175.900 0.030 0.000 1.137 14 Y CA 1.665 59.779 58.100 0.023 0.000 1.163 14 Y CB -0.376 38.093 38.460 0.014 0.000 0.988 14 Y HN 0.269 nan 8.280 nan 0.000 0.518 15 Q N 0.202 119.835 119.800 -0.278 0.000 2.124 15 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 15 Q C 2.252 178.207 176.000 -0.076 0.000 0.977 15 Q CA 1.983 57.617 55.803 -0.280 0.000 0.850 15 Q CB -0.227 28.460 28.738 -0.084 0.000 0.901 15 Q HN 0.536 nan 8.270 nan 0.000 0.429 16 L N 0.580 121.820 121.223 0.029 0.000 2.141 16 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 16 L C 2.466 179.417 176.870 0.134 0.000 1.094 16 L CA 1.030 55.962 54.840 0.153 0.000 0.763 16 L CB -0.494 41.614 42.059 0.083 0.000 0.908 16 L HN 0.319 nan 8.230 nan 0.000 0.437 17 E N 0.941 121.149 120.200 0.013 0.000 2.187 17 E HA -0.285 4.064 4.350 -0.001 0.000 0.199 17 E C 1.586 178.140 176.600 -0.078 0.000 1.004 17 E CA 1.469 57.860 56.400 -0.015 0.000 0.813 17 E CB -0.143 29.554 29.700 -0.005 0.000 0.736 17 E HN 0.620 nan 8.360 nan 0.000 0.468 18 N N -0.640 117.941 118.700 -0.198 0.000 2.348 18 N HA -0.175 4.564 4.740 -0.001 0.000 0.185 18 N C 0.794 176.051 175.510 -0.422 0.000 1.019 18 N CA 0.991 53.829 53.050 -0.353 0.000 0.880 18 N CB -0.123 38.031 38.487 -0.556 0.000 0.965 18 N HN 0.377 nan 8.380 nan 0.000 0.437 19 Y N 0.416 120.685 120.300 -0.052 0.000 2.466 19 Y HA 0.184 4.734 4.550 0.000 0.000 0.272 19 Y C 1.081 176.966 175.900 -0.024 0.000 1.169 19 Y CA -0.684 57.395 58.100 -0.035 0.000 1.285 19 Y CB -0.055 38.386 38.460 -0.032 0.000 1.078 19 Y HN -0.034 nan 8.280 nan 0.000 0.523 20 C N 1.782 121.123 119.300 0.068 0.000 2.652 20 C HA 0.064 4.524 4.460 -0.001 0.000 0.412 20 C C 1.172 176.174 174.990 0.021 0.000 1.294 20 C CA -1.067 57.977 59.018 0.044 0.000 2.127 20 C CB -0.337 27.419 27.740 0.027 0.000 2.691 20 C HN 0.421 nan 8.230 nan 0.000 0.615 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.057 53.050 0.012 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667