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 1ben_1_A 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 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.879 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 I N -0.229 120.159 120.570 -0.303 0.000 2.264 2 I HA -0.343 3.463 4.170 -0.607 0.000 0.248 2 I C 0.361 176.332 176.117 -0.243 0.000 1.111 2 I CA 2.690 63.656 61.300 -0.556 0.000 1.382 2 I CB 0.336 37.752 38.000 -0.974 0.000 1.060 2 I HN 0.197 8.217 8.210 -0.316 0.000 0.418 3 V N 0.432 120.251 119.914 -0.158 0.000 2.295 3 V HA -0.305 3.757 4.120 -0.098 0.000 0.246 3 V C 1.821 177.883 176.094 -0.054 0.000 1.049 3 V CA 3.455 65.700 62.300 -0.092 0.000 1.024 3 V CB -1.343 30.439 31.823 -0.069 0.000 0.648 3 V HN -0.185 7.912 8.190 -0.156 0.000 0.447 4 E N -1.345 118.834 120.200 -0.036 0.000 2.085 4 E HA -0.304 4.039 4.350 -0.011 0.000 0.194 4 E C 2.782 179.382 176.600 -0.001 0.000 0.994 4 E CA 3.609 60.002 56.400 -0.011 0.000 0.801 4 E CB -0.701 29.000 29.700 0.002 0.000 0.743 4 E HN 0.371 8.707 8.360 -0.040 0.000 0.453 5 Q N -1.893 117.912 119.800 0.009 0.000 2.083 5 Q HA -0.203 4.159 4.340 0.036 0.000 0.198 5 Q C 1.880 177.892 176.000 0.020 0.000 0.969 5 Q CA 2.978 58.801 55.803 0.034 0.000 0.838 5 Q CB 0.523 29.319 28.738 0.096 0.000 0.900 5 Q HN -0.510 7.762 8.270 0.003 0.000 0.436 6 c N -5.122 113.472 118.600 -0.009 0.000 3.019 6 c HA 0.193 4.768 4.570 0.008 0.000 0.295 6 c C 0.925 175.003 174.090 -0.021 0.000 1.256 6 c CA 1.141 57.462 56.329 -0.012 0.000 1.706 6 c CB 0.360 42.853 42.510 -0.029 0.000 2.153 6 c HN 0.037 8.245 8.230 -0.036 0.000 0.618 7 C N 0.884 120.166 119.300 -0.030 0.000 2.393 7 C HA 0.205 4.652 4.460 -0.022 0.000 0.332 7 C C 1.195 176.176 174.990 -0.016 0.000 1.423 7 C CA 1.946 60.948 59.018 -0.026 0.000 2.097 7 C CB 0.252 27.970 27.740 -0.036 0.000 2.274 7 C HN 0.349 8.558 8.230 -0.036 0.000 0.570 8 T N 2.366 116.911 114.554 -0.016 0.000 2.737 8 T HA -0.161 4.184 4.350 -0.009 0.000 0.265 8 T C 0.424 175.122 174.700 -0.004 0.000 1.038 8 T CA 3.033 65.127 62.100 -0.009 0.000 1.144 8 T CB 0.284 69.147 68.868 -0.008 0.000 0.866 8 T HN 0.051 8.279 8.240 -0.020 0.000 0.434 9 S N -0.237 115.462 115.700 -0.001 0.000 2.748 9 S HA 0.227 4.700 4.470 0.004 0.000 0.299 9 S C -1.013 173.590 174.600 0.005 0.000 1.119 9 S CA -0.653 57.550 58.200 0.005 0.000 0.997 9 S CB 2.150 65.356 63.200 0.010 0.000 1.223 9 S HN -0.712 7.596 8.310 -0.002 0.000 0.541 10 I N 0.548 121.123 120.570 0.009 0.000 2.433 10 I HA 0.127 4.302 4.170 0.008 0.000 0.292 10 I C -0.414 175.714 176.117 0.019 0.000 1.001 10 I CA -0.891 60.416 61.300 0.011 0.000 1.119 10 I CB 2.092 40.097 38.000 0.009 0.000 1.289 10 I HN 0.137 8.354 8.210 0.011 0.000 0.438 11 c N 5.868 124.483 118.600 0.025 0.000 2.493 11 c HA 0.636 5.427 4.570 0.042 -0.196 0.326 11 c C 0.268 174.378 174.090 0.034 0.000 1.200 11 c CA -2.650 53.702 56.329 0.038 0.000 1.739 11 c CB 1.708 44.257 42.510 0.065 0.000 2.300 11 c HN 0.199 8.440 8.230 0.019 0.000 0.500 12 S N 1.663 117.382 115.700 0.032 0.000 2.624 12 S HA 0.020 4.502 4.470 0.021 0.000 0.263 12 S C 1.065 175.683 174.600 0.031 0.000 1.287 12 S CA -0.534 57.681 58.200 0.025 0.000 0.990 12 S CB 0.860 64.071 63.200 0.018 0.000 0.950 12 S HN 0.290 8.926 8.310 0.035 -0.305 0.561 13 L N 1.326 122.563 121.223 0.024 0.000 2.042 13 L HA -0.270 4.088 4.340 0.030 0.000 0.210 13 L C 0.561 177.446 176.870 0.026 0.000 1.076 13 L CA 2.704 57.559 54.840 0.025 0.000 0.749 13 L CB -0.269 41.800 42.059 0.017 0.000 0.893 13 L HN 0.151 8.392 8.230 0.019 0.000 0.432 14 Y N -6.182 114.128 120.300 0.017 0.000 2.181 14 Y HA -0.243 4.309 4.550 0.003 0.000 0.288 14 Y C 2.279 178.184 175.900 0.007 0.000 1.146 14 Y CA 1.144 59.248 58.100 0.008 0.000 1.164 14 Y CB -1.273 37.188 38.460 0.001 0.000 0.982 14 Y HN -0.712 7.558 8.280 0.016 0.019 0.515 15 Q N -2.880 116.935 119.800 0.026 0.000 2.172 15 Q HA -0.246 4.255 4.340 0.003 -0.160 0.200 15 Q C 2.807 178.872 176.000 0.109 0.000 0.964 15 Q CA 2.033 57.862 55.803 0.044 0.000 0.855 15 Q CB 0.029 28.810 28.738 0.072 0.000 0.918 15 Q HN -0.587 7.608 8.270 0.030 0.094 0.444 16 L N 1.197 122.494 121.223 0.124 0.000 2.141 16 L HA -0.179 4.342 4.340 0.301 0.000 0.209 16 L C 1.697 178.672 176.870 0.175 0.000 1.094 16 L CA 2.352 57.308 54.840 0.194 0.000 0.763 16 L CB -0.045 42.077 42.059 0.105 0.000 0.908 16 L HN -0.284 7.997 8.230 0.084 0.000 0.437 17 E N -1.731 118.508 120.200 0.066 0.000 2.338 17 E HA -0.258 4.115 4.350 0.040 0.000 0.197 17 E C 2.226 178.795 176.600 -0.051 0.000 1.007 17 E CA 2.222 58.635 56.400 0.021 0.000 0.849 17 E CB -0.683 29.019 29.700 0.003 0.000 0.774 17 E HN -0.403 7.969 8.360 0.050 0.018 0.506 18 N N -0.926 117.683 118.700 -0.151 0.000 2.520 18 N HA -0.185 4.411 4.740 -0.241 0.000 0.185 18 N C 0.513 175.718 175.510 -0.508 0.000 1.068 18 N CA 1.659 54.491 53.050 -0.363 0.000 0.911 18 N CB 0.214 38.373 38.487 -0.546 0.000 0.961 18 N HN -0.684 7.458 8.380 -0.104 0.175 0.446 19 Y N -4.715 115.585 120.300 -0.000 0.000 2.524 19 Y HA 0.099 4.649 4.550 -0.000 0.000 0.266 19 Y C -0.104 175.796 175.900 -0.000 0.000 1.180 19 Y CA -0.730 57.370 58.100 -0.000 0.000 1.244 19 Y CB -0.341 38.119 38.460 -0.000 0.000 1.125 19 Y HN -0.658 7.544 8.280 -0.020 0.066 0.524 20 C N 1.101 120.440 119.300 0.064 0.000 2.520 20 C HA 0.118 4.613 4.460 0.058 0.000 0.376 20 C C -0.075 174.928 174.990 0.022 0.000 1.268 20 C CA -0.555 58.489 59.018 0.044 0.000 2.414 20 C CB -0.073 27.682 27.740 0.024 0.000 2.521 20 C HN -0.538 7.626 8.230 0.016 0.075 0.618 21 N N 0.000 118.713 118.700 0.022 0.000 1.763 21 N HA 0.000 4.747 4.740 0.012 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.496 38.487 0.015 0.000 1.341 21 N HN 0.000 8.395 8.380 0.025 0.000 0.667