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 3c0t_1_B DATA FIRST_RESID 183 DATA SEQUENCE NANQMLTDIL SFMKSGKRAA ALE 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 183 N HA 0.000 nan 4.740 nan 0.000 0.220 183 N C 0.000 175.511 175.510 0.002 0.000 1.280 183 N CA 0.000 53.051 53.050 0.002 0.000 0.885 183 N CB 0.000 38.487 38.487 0.000 0.000 1.341 184 A N 0.559 123.381 122.820 0.002 0.000 2.070 184 A HA -0.031 4.289 4.320 0.000 0.000 0.220 184 A C 1.666 179.253 177.584 0.006 0.000 1.159 184 A CA 1.424 53.463 52.037 0.004 0.000 0.656 184 A CB -0.594 18.408 19.000 0.003 0.000 0.800 184 A HN 0.474 nan 8.150 nan 0.000 0.453 185 N N -0.952 117.751 118.700 0.006 0.000 2.409 185 N HA -0.110 4.630 4.740 0.000 0.000 0.179 185 N C 1.849 177.364 175.510 0.008 0.000 1.032 185 N CA 1.287 54.342 53.050 0.007 0.000 0.898 185 N CB 0.014 38.504 38.487 0.006 0.000 0.971 185 N HN 0.641 nan 8.380 nan 0.000 0.441 186 Q N 0.496 120.300 119.800 0.007 0.000 2.163 186 Q HA 0.122 4.462 4.340 0.000 0.000 0.198 186 Q C 1.928 177.935 176.000 0.010 0.000 0.954 186 Q CA 0.931 56.739 55.803 0.008 0.000 0.851 186 Q CB -0.014 28.727 28.738 0.006 0.000 0.928 186 Q HN 0.089 nan 8.270 nan 0.000 0.459 187 M N -0.099 119.506 119.600 0.008 0.000 2.086 187 M HA -0.132 4.348 4.480 0.000 0.000 0.261 187 M C 2.013 178.323 176.300 0.018 0.000 1.067 187 M CA 1.097 56.402 55.300 0.009 0.000 1.116 187 M CB -1.132 31.471 32.600 0.005 0.000 1.348 187 M HN 0.391 nan 8.290 nan 0.000 0.407 188 L N 0.439 121.673 121.223 0.017 0.000 2.013 188 L HA -0.192 4.149 4.340 0.000 0.000 0.212 188 L C 2.260 179.146 176.870 0.028 0.000 1.073 188 L CA 2.088 56.941 54.840 0.022 0.000 0.753 188 L CB -1.158 40.911 42.059 0.016 0.000 0.890 188 L HN 0.275 nan 8.230 nan 0.000 0.432 189 T N -0.540 114.028 114.554 0.023 0.000 2.746 189 T HA -0.145 4.206 4.350 0.000 0.000 0.267 189 T C 1.475 176.198 174.700 0.038 0.000 1.039 189 T CA 1.500 63.616 62.100 0.026 0.000 1.142 189 T CB -0.349 68.530 68.868 0.019 0.000 0.866 189 T HN 0.428 nan 8.240 nan 0.000 0.444 190 D N 0.907 121.330 120.400 0.038 0.000 2.144 190 D HA 0.030 4.670 4.640 0.000 0.000 0.200 190 D C 2.093 178.446 176.300 0.088 0.000 0.978 190 D CA 0.707 54.738 54.000 0.052 0.000 0.833 190 D CB -0.294 40.524 40.800 0.031 0.000 0.961 190 D HN 0.371 nan 8.370 nan 0.000 0.470 191 I N 0.639 121.256 120.570 0.079 0.000 2.252 191 I HA -0.209 3.962 4.170 0.000 0.000 0.245 191 I C 2.422 178.624 176.117 0.141 0.000 1.102 191 I CA 0.637 62.010 61.300 0.121 0.000 1.385 191 I CB -0.157 37.890 38.000 0.079 0.000 1.064 191 I HN -0.044 nan 8.210 nan 0.000 0.414 192 L N -0.099 121.173 121.223 0.081 0.000 2.083 192 L HA -0.201 4.140 4.340 0.000 0.000 0.209 192 L C 2.673 179.572 176.870 0.048 0.000 1.083 192 L CA 1.180 56.052 54.840 0.054 0.000 0.752 192 L CB -0.542 41.536 42.059 0.032 0.000 0.899 192 L HN 0.200 nan 8.230 nan 0.000 0.433 193 S N -0.296 115.444 115.700 0.067 0.000 2.368 193 S HA -0.176 4.294 4.470 0.000 0.000 0.224 193 S C 1.754 176.400 174.600 0.076 0.000 1.029 193 S CA 1.206 59.441 58.200 0.059 0.000 0.988 193 S CB -0.350 62.889 63.200 0.066 0.000 0.838 193 S HN 0.382 nan 8.310 nan 0.000 0.462 194 F N 2.541 122.491 119.950 -0.000 0.000 2.102 194 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 194 F C 2.077 177.877 175.800 -0.000 0.000 1.105 194 F CA 1.472 59.472 58.000 -0.000 0.000 1.239 194 F CB -0.552 38.448 39.000 -0.000 0.000 0.991 194 F HN 0.112 nan 8.300 nan 0.000 0.474 195 M N 0.048 119.499 119.600 -0.248 0.000 2.159 195 M HA -0.214 4.266 4.480 0.000 0.000 0.263 195 M C 2.340 178.484 176.300 -0.260 0.000 1.063 195 M CA 1.923 57.022 55.300 -0.334 0.000 1.110 195 M CB -0.562 31.985 32.600 -0.089 0.000 1.374 195 M HN 0.157 nan 8.290 nan 0.000 0.411 196 K N 0.259 120.572 120.400 -0.146 0.000 2.031 196 K HA -0.102 4.218 4.320 0.000 0.000 0.205 196 K C 1.722 178.253 176.600 -0.115 0.000 1.049 196 K CA 1.767 57.993 56.287 -0.102 0.000 0.939 196 K CB 0.112 32.582 32.500 -0.049 0.000 0.717 196 K HN 0.349 nan 8.250 nan 0.000 0.438 197 S N -2.104 113.530 115.700 -0.111 0.000 2.666 197 S HA 0.246 4.716 4.470 0.000 0.000 0.239 197 S C 1.011 175.555 174.600 -0.094 0.000 1.031 197 S CA 0.228 58.378 58.200 -0.083 0.000 1.015 197 S CB 1.053 64.235 63.200 -0.030 0.000 0.981 197 S HN 0.523 nan 8.310 nan 0.000 0.547 198 G N 1.736 110.412 108.800 -0.206 0.000 2.184 198 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 198 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 198 G C -0.055 174.955 174.900 0.183 0.000 0.975 198 G CA 0.354 45.369 45.100 -0.141 0.000 0.642 198 G HN 0.587 nan 8.290 nan 0.000 0.536 199 K N 0.476 120.963 120.400 0.146 0.000 2.383 199 K HA 0.342 4.663 4.320 0.000 0.000 0.286 199 K C 0.557 177.301 176.600 0.241 0.000 1.051 199 K CA -0.270 56.110 56.287 0.156 0.000 0.974 199 K CB 0.631 33.183 32.500 0.087 0.000 0.968 199 K HN 0.243 nan 8.250 nan 0.000 0.475 200 R N 2.511 123.112 120.500 0.168 0.000 2.215 200 R HA 0.235 4.575 4.340 0.000 0.000 0.337 200 R C -0.545 175.769 176.300 0.024 0.000 1.010 200 R CA -0.258 55.883 56.100 0.067 0.000 0.871 200 R CB 0.802 31.087 30.300 -0.025 0.000 1.134 200 R HN 0.737 nan 8.270 nan 0.000 0.477 201 A N 3.038 125.870 122.820 0.021 0.000 2.448 201 A HA 0.274 4.595 4.320 0.000 0.000 0.239 201 A C 1.325 178.902 177.584 -0.011 0.000 1.080 201 A CA 0.503 52.546 52.037 0.010 0.000 0.779 201 A CB 0.286 19.295 19.000 0.014 0.000 1.026 201 A HN 0.968 nan 8.150 nan 0.000 0.499 202 A N 1.337 124.153 122.820 -0.007 0.000 1.940 202 A HA 0.088 4.408 4.320 0.000 0.000 0.219 202 A C 2.342 179.914 177.584 -0.020 0.000 1.176 202 A CA 2.435 54.465 52.037 -0.013 0.000 0.631 202 A CB -1.093 17.903 19.000 -0.007 0.000 0.814 202 A HN 1.799 nan 8.150 nan 0.000 0.446 203 A N -0.525 122.284 122.820 -0.017 0.000 2.019 203 A HA 0.044 4.364 4.320 0.000 0.000 0.219 203 A C 1.618 179.182 177.584 -0.035 0.000 1.164 203 A CA 1.213 53.238 52.037 -0.020 0.000 0.644 203 A CB -0.477 18.516 19.000 -0.013 0.000 0.805 203 A HN 0.478 nan 8.150 nan 0.000 0.449 204 L N 0.998 122.191 121.223 -0.049 0.000 2.851 204 L HA 0.126 4.467 4.340 0.000 0.000 0.237 204 L C 0.296 177.109 176.870 -0.096 0.000 1.257 204 L CA -0.375 54.414 54.840 -0.085 0.000 1.061 204 L CB -1.169 40.816 42.059 -0.123 0.000 1.372 204 L HN 0.612 nan 8.230 nan 0.000 0.493 205 E N 0.000 120.162 120.200 -0.064 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 205 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440