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 1b2d_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.145 45.100 0.076 0.000 0.502 2 I N 0.227 120.742 120.570 -0.091 0.000 2.286 2 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 2 I C 2.450 178.491 176.117 -0.127 0.000 1.115 2 I CA 1.357 62.506 61.300 -0.252 0.000 1.392 2 I CB -0.032 37.514 38.000 -0.756 0.000 1.065 2 I HN 0.217 nan 8.210 nan 0.000 0.418 3 V N 0.890 120.747 119.914 -0.095 0.000 2.427 3 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 3 V C 2.310 178.389 176.094 -0.026 0.000 1.051 3 V CA 1.823 64.089 62.300 -0.057 0.000 1.048 3 V CB -0.669 31.127 31.823 -0.047 0.000 0.666 3 V HN 0.405 nan 8.190 nan 0.000 0.456 4 E N -0.122 120.072 120.200 -0.010 0.000 2.072 4 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 4 E C 2.326 178.936 176.600 0.015 0.000 0.985 4 E CA 0.986 57.389 56.400 0.006 0.000 0.801 4 E CB -0.261 29.449 29.700 0.016 0.000 0.750 4 E HN 0.510 nan 8.360 nan 0.000 0.452 5 Q N -1.142 118.675 119.800 0.028 0.000 2.269 5 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 5 Q C 1.781 177.802 176.000 0.035 0.000 0.946 5 Q CA 0.770 56.600 55.803 0.046 0.000 0.877 5 Q CB 0.070 28.864 28.738 0.094 0.000 0.963 5 Q HN 0.327 nan 8.270 nan 0.000 0.472 6 c N -1.518 117.090 118.600 0.013 0.000 3.097 6 c HA 0.200 4.770 4.570 -0.000 0.000 0.335 6 c C 2.557 176.644 174.090 -0.006 0.000 1.283 6 c CA -0.460 55.873 56.329 0.006 0.000 1.778 6 c CB -0.363 42.143 42.510 -0.006 0.000 2.365 6 c HN 0.640 nan 8.230 nan 0.000 0.627 7 C N 1.342 120.634 119.300 -0.014 0.000 2.587 7 C HA 0.023 4.483 4.460 -0.000 0.000 0.287 7 C C 3.086 178.072 174.990 -0.007 0.000 1.374 7 C CA 1.826 60.835 59.018 -0.014 0.000 1.770 7 C CB -1.105 26.622 27.740 -0.023 0.000 2.137 7 C HN 0.645 nan 8.230 nan 0.000 0.550 8 T N 0.264 114.815 114.554 -0.006 0.000 2.904 8 T HA 0.070 4.419 4.350 -0.000 0.000 0.267 8 T C 0.773 175.474 174.700 0.002 0.000 1.059 8 T CA 1.366 63.465 62.100 -0.002 0.000 1.137 8 T CB -0.530 68.338 68.868 -0.001 0.000 0.879 8 T HN 0.751 nan 8.240 nan 0.000 0.467 9 S N -0.010 115.693 115.700 0.005 0.000 2.677 9 S HA 0.684 5.153 4.470 -0.000 0.000 0.304 9 S C -0.330 174.276 174.600 0.010 0.000 1.108 9 S CA -1.249 56.956 58.200 0.007 0.000 0.944 9 S CB 1.020 64.226 63.200 0.010 0.000 1.127 9 S HN 0.327 nan 8.310 nan 0.000 0.511 10 I N 1.282 121.859 120.570 0.011 0.000 2.618 10 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 10 I C 0.952 177.083 176.117 0.023 0.000 1.146 10 I CA -0.452 60.856 61.300 0.014 0.000 1.425 10 I CB 0.230 38.236 38.000 0.011 0.000 1.383 10 I HN 0.702 nan 8.210 nan 0.000 0.562 11 c N 5.472 124.087 118.600 0.026 0.000 2.553 11 c HA 0.613 5.183 4.570 -0.000 0.000 0.345 11 c C 0.601 174.722 174.090 0.051 0.000 1.369 11 c CA -0.034 56.320 56.329 0.041 0.000 2.447 11 c CB 0.470 43.001 42.510 0.034 0.000 2.358 11 c HN 0.955 nan 8.230 nan 0.000 0.676 12 S N 1.274 117.019 115.700 0.075 0.000 2.565 12 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 12 S C -0.114 174.552 174.600 0.110 0.000 1.153 12 S CA -0.581 57.671 58.200 0.087 0.000 0.835 12 S CB 1.126 64.383 63.200 0.095 0.000 1.122 12 S HN 0.854 nan 8.310 nan 0.000 0.462 13 L N 1.264 122.548 121.223 0.101 0.000 2.083 13 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 13 L C 2.026 178.958 176.870 0.104 0.000 1.083 13 L CA 1.920 56.812 54.840 0.086 0.000 0.752 13 L CB -1.199 40.899 42.059 0.064 0.000 0.899 13 L HN 0.904 nan 8.230 nan 0.000 0.433 14 Y N -0.112 120.201 120.300 0.023 0.000 2.128 14 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 14 Y C 2.564 178.477 175.900 0.022 0.000 1.154 14 Y CA 2.201 60.310 58.100 0.015 0.000 1.149 14 Y CB -0.150 38.316 38.460 0.010 0.000 0.976 14 Y HN 0.308 nan 8.280 nan 0.000 0.505 15 Q N -0.002 119.985 119.800 0.311 0.000 2.083 15 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 15 Q C 2.526 178.658 176.000 0.221 0.000 0.969 15 Q CA 1.458 57.414 55.803 0.255 0.000 0.838 15 Q CB -0.530 28.358 28.738 0.250 0.000 0.900 15 Q HN 0.553 nan 8.270 nan 0.000 0.436 16 L N 0.810 122.142 121.223 0.182 0.000 2.042 16 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 16 L C 2.167 179.124 176.870 0.144 0.000 1.076 16 L CA 1.260 56.213 54.840 0.188 0.000 0.749 16 L CB -0.354 41.767 42.059 0.103 0.000 0.893 16 L HN 0.263 nan 8.230 nan 0.000 0.432 17 E N -0.217 119.998 120.200 0.025 0.000 2.338 17 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 17 E C 1.561 178.092 176.600 -0.115 0.000 1.007 17 E CA 0.406 56.777 56.400 -0.048 0.000 0.849 17 E CB -0.102 29.535 29.700 -0.106 0.000 0.774 17 E HN 0.461 nan 8.360 nan 0.000 0.506 18 N N -0.019 118.572 118.700 -0.181 0.000 2.453 18 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 18 N C 0.641 175.840 175.510 -0.518 0.000 1.041 18 N CA 0.934 53.755 53.050 -0.381 0.000 0.900 18 N CB 0.012 38.198 38.487 -0.502 0.000 0.961 18 N HN 0.322 nan 8.380 nan 0.000 0.443 19 Y N -0.730 119.555 120.300 -0.025 0.000 2.458 19 Y HA 0.273 4.822 4.550 -0.000 0.000 0.256 19 Y C 0.869 176.759 175.900 -0.017 0.000 1.159 19 Y CA -0.771 57.320 58.100 -0.015 0.000 1.261 19 Y CB -0.041 38.416 38.460 -0.006 0.000 1.119 19 Y HN -0.120 nan 8.280 nan 0.000 0.524 20 C N 1.152 120.484 119.300 0.054 0.000 2.595 20 C HA 0.149 4.609 4.460 -0.000 0.000 0.384 20 C C 0.966 175.960 174.990 0.006 0.000 1.289 20 C CA -0.801 58.235 59.018 0.030 0.000 2.372 20 C CB -0.229 27.512 27.740 0.002 0.000 2.593 20 C HN 0.486 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.705 118.700 0.008 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667