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 1htv_1_C DATA FIRST_RESID 301 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 301 G HA2 0.000 nan 3.960 nan 0.000 0.244 301 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 301 G C 0.000 174.853 174.900 -0.078 0.000 0.946 301 G CA 0.000 45.135 45.100 0.058 0.000 0.502 302 I N 0.451 120.816 120.570 -0.342 0.000 2.546 302 I HA 0.025 4.195 4.170 -0.000 0.000 0.255 302 I C 2.498 178.440 176.117 -0.292 0.000 1.163 302 I CA 1.793 62.713 61.300 -0.633 0.000 1.457 302 I CB 0.259 37.651 38.000 -1.014 0.000 1.092 302 I HN 0.481 nan 8.210 nan 0.000 0.434 303 V N 0.035 119.842 119.914 -0.178 0.000 2.427 303 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 303 V C 2.370 178.418 176.094 -0.076 0.000 1.051 303 V CA 2.302 64.537 62.300 -0.108 0.000 1.048 303 V CB -0.401 31.379 31.823 -0.072 0.000 0.666 303 V HN 0.591 nan 8.190 nan 0.000 0.456 304 E N -0.240 119.923 120.200 -0.061 0.000 2.072 304 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 304 E C 2.266 178.846 176.600 -0.033 0.000 0.985 304 E CA 1.752 58.133 56.400 -0.033 0.000 0.801 304 E CB -0.240 29.452 29.700 -0.013 0.000 0.750 304 E HN 0.765 nan 8.360 nan 0.000 0.452 305 Q N -1.263 118.508 119.800 -0.049 0.000 2.172 305 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 305 Q C 1.774 177.747 176.000 -0.046 0.000 0.964 305 Q CA 1.240 57.023 55.803 -0.034 0.000 0.855 305 Q CB 0.230 28.954 28.738 -0.023 0.000 0.918 305 Q HN 0.372 nan 8.270 nan 0.000 0.444 306 c N -2.000 116.552 118.600 -0.081 0.000 2.935 306 c HA 0.155 4.725 4.570 -0.000 0.000 0.308 306 c C 2.451 176.511 174.090 -0.050 0.000 1.263 306 c CA -0.591 55.697 56.329 -0.068 0.000 1.738 306 c CB -0.321 42.128 42.510 -0.103 0.000 2.237 306 c HN 0.683 nan 8.230 nan 0.000 0.600 307 C N 0.075 119.344 119.300 -0.050 0.000 2.480 307 C HA 0.057 4.517 4.460 -0.000 0.000 0.304 307 C C 2.825 177.801 174.990 -0.025 0.000 1.399 307 C CA 1.429 60.425 59.018 -0.036 0.000 1.900 307 C CB -1.022 26.694 27.740 -0.040 0.000 2.194 307 C HN 0.558 nan 8.230 nan 0.000 0.550 308 T N 1.011 115.551 114.554 -0.024 0.000 2.770 308 T HA 0.044 4.394 4.350 -0.000 0.000 0.263 308 T C 1.057 175.752 174.700 -0.010 0.000 1.039 308 T CA 1.314 63.405 62.100 -0.014 0.000 1.142 308 T CB -0.159 68.702 68.868 -0.012 0.000 0.868 308 T HN 0.530 nan 8.240 nan 0.000 0.435 309 S N -0.099 115.595 115.700 -0.010 0.000 2.694 309 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 309 S C 0.088 174.685 174.600 -0.004 0.000 1.152 309 S CA -0.728 57.471 58.200 -0.002 0.000 1.010 309 S CB 0.705 63.907 63.200 0.004 0.000 1.104 309 S HN 0.218 nan 8.310 nan 0.000 0.547 310 I N 1.020 121.593 120.570 0.004 0.000 2.395 310 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 310 I C 0.339 176.461 176.117 0.008 0.000 1.023 310 I CA -0.265 61.038 61.300 0.005 0.000 1.350 310 I CB 0.643 38.650 38.000 0.011 0.000 1.409 310 I HN 0.497 nan 8.210 nan 0.000 0.507 311 c N 5.382 123.983 118.600 0.001 0.000 2.422 311 c HA 0.722 5.292 4.570 -0.000 0.000 0.364 311 c C 0.477 174.579 174.090 0.020 0.000 1.251 311 c CA 0.004 56.333 56.329 0.000 0.000 2.441 311 c CB 0.694 43.193 42.510 -0.018 0.000 2.393 311 c HN 0.931 nan 8.230 nan 0.000 0.606 312 S N 2.624 118.342 115.700 0.031 0.000 2.565 312 S HA 0.367 4.837 4.470 -0.000 0.000 0.269 312 S C -0.005 174.631 174.600 0.060 0.000 1.153 312 S CA -0.539 57.695 58.200 0.056 0.000 0.835 312 S CB 1.005 64.261 63.200 0.094 0.000 1.122 312 S HN 0.890 nan 8.310 nan 0.000 0.462 313 L N 1.514 122.779 121.223 0.071 0.000 2.012 313 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 313 L C 2.117 179.042 176.870 0.091 0.000 1.073 313 L CA 2.337 57.218 54.840 0.068 0.000 0.748 313 L CB -1.349 40.753 42.059 0.072 0.000 0.891 313 L HN 0.929 nan 8.230 nan 0.000 0.431 314 Y N 0.181 120.497 120.300 0.026 0.000 2.165 314 Y HA -0.315 4.235 4.550 -0.000 0.000 0.286 314 Y C 2.677 178.608 175.900 0.052 0.000 1.155 314 Y CA 2.310 60.430 58.100 0.032 0.000 1.164 314 Y CB -0.412 38.063 38.460 0.025 0.000 0.978 314 Y HN 0.410 nan 8.280 nan 0.000 0.513 315 Q N -0.217 119.518 119.800 -0.108 0.000 2.079 315 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 315 Q C 2.283 178.256 176.000 -0.046 0.000 0.974 315 Q CA 1.891 57.618 55.803 -0.127 0.000 0.840 315 Q CB -0.215 28.527 28.738 0.006 0.000 0.898 315 Q HN 0.555 nan 8.270 nan 0.000 0.430 316 L N 0.272 121.478 121.223 -0.028 0.000 2.083 316 L HA -0.204 4.135 4.340 -0.000 0.000 0.209 316 L C 2.055 178.938 176.870 0.021 0.000 1.083 316 L CA 1.226 56.068 54.840 0.003 0.000 0.752 316 L CB -0.331 41.723 42.059 -0.007 0.000 0.899 316 L HN 0.261 nan 8.230 nan 0.000 0.433 317 E N 0.054 120.229 120.200 -0.041 0.000 2.153 317 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 317 E C 1.615 178.168 176.600 -0.079 0.000 0.988 317 E CA 1.071 57.442 56.400 -0.048 0.000 0.811 317 E CB -0.141 29.532 29.700 -0.046 0.000 0.746 317 E HN 0.459 nan 8.360 nan 0.000 0.466 318 N N -0.435 118.175 118.700 -0.150 0.000 2.512 318 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 318 N C 0.336 175.720 175.510 -0.211 0.000 1.073 318 N CA 0.677 53.608 53.050 -0.199 0.000 0.911 318 N CB 0.120 38.432 38.487 -0.292 0.000 0.964 318 N HN 0.188 nan 8.380 nan 0.000 0.447 319 Y N -0.703 119.537 120.300 -0.099 0.000 2.524 319 Y HA 0.301 4.851 4.550 -0.000 0.000 0.266 319 Y C 0.244 176.116 175.900 -0.047 0.000 1.180 319 Y CA -0.845 57.216 58.100 -0.064 0.000 1.244 319 Y CB -0.029 38.398 38.460 -0.056 0.000 1.125 319 Y HN -0.058 nan 8.280 nan 0.000 0.524 320 C N 0.880 120.199 119.300 0.031 0.000 2.466 320 C HA 0.199 4.658 4.460 -0.000 0.000 0.379 320 C C 0.911 175.893 174.990 -0.013 0.000 1.251 320 C CA -0.896 58.132 59.018 0.016 0.000 2.263 320 C CB 0.048 27.793 27.740 0.007 0.000 2.511 320 C HN 0.499 nan 8.230 nan 0.000 0.573 321 N N 0.000 118.697 118.700 -0.005 0.000 1.763 321 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 321 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 321 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 321 N HN 0.000 nan 8.380 nan 0.000 0.667