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 1iog_15_A DATA FIRST_RESID 1 DATA SEQUENCE GIGEQcCTSI 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 I N 1.137 121.663 120.570 -0.073 0.000 3.875 2 I HA 0.313 4.457 4.170 -0.044 0.000 0.329 2 I C -0.150 175.920 176.117 -0.078 0.000 1.295 2 I CA -0.862 60.371 61.300 -0.111 0.000 1.129 2 I CB 0.671 38.474 38.000 -0.329 0.000 1.008 2 I HN 0.046 8.200 8.210 -0.093 0.000 0.413 3 G N 1.210 109.978 108.800 -0.053 0.000 2.629 3 G HA2 0.009 3.941 3.960 -0.045 0.000 0.213 3 G HA3 0.009 3.949 3.960 -0.032 0.000 0.213 3 G C 0.020 174.909 174.900 -0.018 0.000 1.425 3 G CA 0.306 45.384 45.100 -0.037 0.000 0.929 3 G HN -0.189 7.994 8.290 -0.046 0.079 0.527 4 E N -0.090 120.104 120.200 -0.010 0.000 2.876 4 E HA 0.126 4.477 4.350 0.002 0.000 0.208 4 E C 0.109 176.712 176.600 0.004 0.000 0.981 4 E CA -0.467 55.933 56.400 -0.001 0.000 1.174 4 E CB 0.181 29.880 29.700 -0.002 0.000 1.047 4 E HN -0.214 8.139 8.360 -0.011 0.000 0.477 5 Q N -0.068 119.735 119.800 0.005 0.000 2.197 5 Q HA -0.288 4.056 4.340 0.007 0.000 0.211 5 Q C -0.188 175.821 176.000 0.015 0.000 0.993 5 Q CA 2.037 57.846 55.803 0.010 0.000 0.883 5 Q CB 0.050 28.797 28.738 0.014 0.000 0.916 5 Q HN -0.083 8.187 8.270 0.000 0.000 0.418 6 c N -1.555 117.056 118.600 0.019 0.000 2.709 6 c HA -0.190 4.394 4.570 0.023 0.000 0.388 6 c C 0.064 174.163 174.090 0.016 0.000 1.307 6 c CA 1.683 58.025 56.329 0.021 0.000 1.466 6 c CB -3.130 39.397 42.510 0.027 0.000 2.218 6 c HN 0.212 8.440 8.230 0.020 0.014 0.599 7 C N 6.575 125.883 119.300 0.014 0.000 3.685 7 C HA 0.201 4.667 4.460 0.010 0.000 0.513 7 C C 0.395 175.391 174.990 0.010 0.000 1.448 7 C CA 0.587 59.612 59.018 0.010 0.000 2.275 7 C CB 1.081 28.826 27.740 0.008 0.000 3.373 7 C HN 0.498 8.737 8.230 0.014 0.000 0.627 8 T N -0.156 114.405 114.554 0.011 0.000 3.251 8 T HA 0.217 4.572 4.350 0.009 0.000 0.259 8 T C -0.943 173.764 174.700 0.011 0.000 0.998 8 T CA 0.598 62.703 62.100 0.010 0.000 0.905 8 T CB -0.316 68.558 68.868 0.009 0.000 1.067 8 T HN 0.274 8.522 8.240 0.012 0.000 0.569 9 S N -0.594 115.114 115.700 0.013 0.000 2.703 9 S HA -0.002 4.475 4.470 0.012 0.000 0.270 9 S C -2.000 172.610 174.600 0.017 0.000 0.972 9 S CA -0.640 57.568 58.200 0.014 0.000 0.949 9 S CB 0.872 64.081 63.200 0.015 0.000 1.209 9 S HN -0.509 7.725 8.310 0.013 0.084 0.464 10 I N 1.504 122.085 120.570 0.018 0.000 2.365 10 I HA 0.069 4.252 4.170 0.022 0.000 0.291 10 I C -0.594 175.540 176.117 0.029 0.000 1.004 10 I CA -0.380 60.933 61.300 0.022 0.000 1.311 10 I CB 0.998 39.010 38.000 0.020 0.000 1.401 10 I HN -0.054 8.166 8.210 0.016 0.000 0.491 11 c N 8.813 127.435 118.600 0.036 0.000 2.322 11 c HA 0.113 4.710 4.570 0.045 0.000 0.343 11 c C -0.235 173.888 174.090 0.055 0.000 1.190 11 c CA -0.934 55.423 56.329 0.047 0.000 1.704 11 c CB -1.632 40.911 42.510 0.054 0.000 2.293 11 c HN 0.554 8.804 8.230 0.034 0.000 0.523 12 S N 5.637 121.372 115.700 0.059 0.000 2.626 12 S HA -0.207 4.299 4.470 0.060 0.000 0.303 12 S C 1.241 175.899 174.600 0.097 0.000 1.256 12 S CA 0.263 58.509 58.200 0.076 0.000 1.069 12 S CB 0.542 63.794 63.200 0.087 0.000 0.807 12 S HN 0.366 8.708 8.310 0.054 0.000 0.500 13 L N 4.460 125.737 121.223 0.090 0.000 2.129 13 L HA -0.313 4.067 4.340 0.068 0.000 0.212 13 L C 1.556 178.481 176.870 0.092 0.000 1.087 13 L CA 3.010 57.898 54.840 0.081 0.000 0.757 13 L CB -0.810 41.292 42.059 0.071 0.000 0.896 13 L HN 0.565 8.841 8.230 0.077 0.000 0.434 14 Y N -1.292 119.001 120.300 -0.011 0.000 2.132 14 Y HA -0.594 3.941 4.550 -0.026 0.000 0.280 14 Y C 2.129 177.999 175.900 -0.050 0.000 1.193 14 Y CA 3.231 61.315 58.100 -0.026 0.000 1.157 14 Y CB -0.439 38.008 38.460 -0.022 0.000 0.966 14 Y HN -0.111 8.285 8.280 0.238 0.026 0.511 15 Q N -3.408 116.389 119.800 -0.007 0.000 2.096 15 Q HA -0.215 3.993 4.340 -0.221 0.000 0.197 15 Q C 2.549 178.426 176.000 -0.206 0.000 0.964 15 Q CA 2.477 58.204 55.803 -0.125 0.000 0.838 15 Q CB 0.276 29.005 28.738 -0.015 0.000 0.906 15 Q HN -0.482 7.846 8.270 0.111 0.009 0.444 16 L N -1.343 119.841 121.223 -0.066 0.000 2.551 16 L HA -0.204 4.181 4.340 0.074 0.000 0.228 16 L C 2.293 179.129 176.870 -0.057 0.000 1.153 16 L CA 1.658 56.512 54.840 0.024 0.000 0.851 16 L CB -0.811 41.331 42.059 0.138 0.000 0.959 16 L HN -0.538 7.622 8.230 0.002 0.072 0.451 17 E N 0.350 120.463 120.200 -0.145 0.000 2.208 17 E HA -0.319 3.999 4.350 -0.054 0.000 0.193 17 E C 2.274 178.757 176.600 -0.194 0.000 0.988 17 E CA 2.877 59.196 56.400 -0.136 0.000 0.828 17 E CB -0.561 29.035 29.700 -0.173 0.000 0.763 17 E HN 0.182 8.255 8.360 -0.169 0.186 0.478 18 N N -0.577 117.914 118.700 -0.349 0.000 2.443 18 N HA -0.227 4.367 4.740 -0.245 0.000 0.184 18 N C 1.110 176.458 175.510 -0.269 0.000 1.037 18 N CA 2.398 55.235 53.050 -0.355 0.000 0.896 18 N CB 0.096 38.294 38.487 -0.482 0.000 0.959 18 N HN -0.569 7.539 8.380 -0.420 0.021 0.442 19 Y N -3.643 116.628 120.300 -0.048 0.000 2.475 19 Y HA -0.057 4.475 4.550 -0.029 0.000 0.289 19 Y C 0.167 176.051 175.900 -0.027 0.000 1.121 19 Y CA -0.506 57.575 58.100 -0.032 0.000 1.257 19 Y CB -0.720 37.725 38.460 -0.025 0.000 1.026 19 Y HN -0.690 7.229 8.280 -0.329 0.163 0.555 20 C N 0.231 119.588 119.300 0.095 0.000 2.824 20 C HA -0.265 4.233 4.460 0.063 0.000 0.395 20 C C 0.966 175.982 174.990 0.044 0.000 1.240 20 C CA 0.451 59.501 59.018 0.053 0.000 1.892 20 C CB 0.307 28.055 27.740 0.013 0.000 2.683 20 C HN -0.449 7.651 8.230 0.043 0.155 0.691 21 N N 0.000 118.718 118.700 0.030 0.000 1.763 21 N HA 0.000 4.757 4.740 0.029 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.496 38.487 0.015 0.000 1.341 21 N HN 0.000 8.396 8.380 0.027 0.000 0.667