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 3inc_1_C 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 2 I N 0.176 120.661 120.570 -0.141 0.000 2.248 2 I HA -0.189 3.978 4.170 -0.006 0.000 0.248 2 I C 2.432 178.461 176.117 -0.147 0.000 1.107 2 I CA 1.792 62.905 61.300 -0.312 0.000 1.373 2 I CB -0.048 37.460 38.000 -0.819 0.000 1.055 2 I HN 0.246 nan 8.210 nan 0.000 0.418 3 V N 0.886 120.733 119.914 -0.113 0.000 2.343 3 V HA -0.260 3.857 4.120 -0.006 0.000 0.247 3 V C 2.341 178.416 176.094 -0.032 0.000 1.051 3 V CA 2.073 64.333 62.300 -0.066 0.000 1.036 3 V CB -0.742 31.049 31.823 -0.054 0.000 0.654 3 V HN 0.422 nan 8.190 nan 0.000 0.451 4 E N -0.250 119.939 120.200 -0.017 0.000 2.072 4 E HA -0.173 4.174 4.350 -0.006 0.000 0.191 4 E C 2.311 178.920 176.600 0.015 0.000 0.985 4 E CA 1.018 57.419 56.400 0.002 0.000 0.801 4 E CB -0.260 29.446 29.700 0.010 0.000 0.750 4 E HN 0.566 nan 8.360 nan 0.000 0.452 5 Q N -0.975 118.843 119.800 0.030 0.000 2.079 5 Q HA -0.071 4.266 4.340 -0.006 0.000 0.200 5 Q C 1.630 177.656 176.000 0.044 0.000 0.974 5 Q CA 1.368 57.205 55.803 0.056 0.000 0.840 5 Q CB 0.105 28.912 28.738 0.115 0.000 0.898 5 Q HN 0.360 nan 8.270 nan 0.000 0.430 6 c N -2.156 116.457 118.600 0.022 0.000 3.097 6 c HA 0.153 4.720 4.570 -0.006 0.000 0.335 6 c C 2.448 176.538 174.090 0.001 0.000 1.283 6 c CA -0.704 55.635 56.329 0.017 0.000 1.778 6 c CB -0.386 42.129 42.510 0.009 0.000 2.365 6 c HN 0.647 nan 8.230 nan 0.000 0.627 7 C N 0.579 119.873 119.300 -0.010 0.000 2.519 7 C HA 0.055 4.512 4.460 -0.006 0.000 0.297 7 C C 2.850 177.837 174.990 -0.005 0.000 1.414 7 C CA 1.556 60.567 59.018 -0.012 0.000 1.893 7 C CB -0.974 26.752 27.740 -0.022 0.000 2.134 7 C HN 0.564 nan 8.230 nan 0.000 0.580 8 T N 0.305 114.857 114.554 -0.004 0.000 2.668 8 T HA -0.036 4.310 4.350 -0.006 0.000 0.262 8 T C 1.246 175.949 174.700 0.005 0.000 1.045 8 T CA 1.656 63.756 62.100 -0.000 0.000 1.152 8 T CB -0.432 68.436 68.868 -0.000 0.000 0.864 8 T HN 0.569 nan 8.240 nan 0.000 0.419 9 S N 0.100 115.806 115.700 0.009 0.000 2.552 9 S HA 0.599 5.066 4.470 -0.006 0.000 0.271 9 S C -0.114 174.495 174.600 0.016 0.000 1.168 9 S CA -0.926 57.282 58.200 0.014 0.000 1.026 9 S CB 0.006 63.218 63.200 0.020 0.000 1.120 9 S HN 0.416 nan 8.310 nan 0.000 0.514 10 I N -0.419 120.164 120.570 0.022 0.000 2.740 10 I HA 0.807 4.973 4.170 -0.006 0.000 0.303 10 I C -0.623 175.516 176.117 0.037 0.000 1.044 10 I CA -1.051 60.264 61.300 0.025 0.000 1.064 10 I CB 1.552 39.566 38.000 0.022 0.000 1.249 10 I HN 0.787 nan 8.210 nan 0.000 0.433 11 c N 1.937 120.562 118.600 0.042 0.000 3.171 11 c HA 0.864 5.430 4.570 -0.006 0.000 0.308 11 c C 0.252 174.379 174.090 0.061 0.000 1.334 11 c CA -0.281 56.084 56.329 0.060 0.000 1.473 11 c CB 1.183 43.741 42.510 0.080 0.000 1.866 11 c HN 1.059 nan 8.230 nan 0.000 0.465 12 S N 1.342 117.091 115.700 0.082 0.000 2.672 12 S HA 0.497 4.963 4.470 -0.006 0.000 0.276 12 S C 0.908 175.542 174.600 0.058 0.000 1.207 12 S CA -0.828 57.424 58.200 0.088 0.000 1.002 12 S CB 0.671 63.971 63.200 0.167 0.000 0.998 12 S HN 0.854 nan 8.310 nan 0.000 0.542 13 L N -0.144 121.067 121.223 -0.020 0.000 2.127 13 L HA -0.161 4.176 4.340 -0.006 0.000 0.211 13 L C 2.105 178.895 176.870 -0.133 0.000 1.089 13 L CA 1.613 56.388 54.840 -0.109 0.000 0.757 13 L CB -0.815 41.120 42.059 -0.207 0.000 0.899 13 L HN 0.741 nan 8.230 nan 0.000 0.434 14 Y N -0.018 120.291 120.300 0.015 0.000 2.181 14 Y HA -0.266 4.283 4.550 -0.002 0.000 0.288 14 Y C 2.827 178.728 175.900 0.002 0.000 1.146 14 Y CA 1.227 59.330 58.100 0.005 0.000 1.164 14 Y CB -0.530 37.929 38.460 -0.001 0.000 0.982 14 Y HN 0.164 nan 8.280 nan 0.000 0.515 15 Q N -0.024 119.875 119.800 0.166 0.000 2.135 15 Q HA -0.187 4.150 4.340 -0.006 0.000 0.204 15 Q C 2.200 178.259 176.000 0.098 0.000 0.981 15 Q CA 1.349 57.214 55.803 0.103 0.000 0.856 15 Q CB -0.325 28.481 28.738 0.115 0.000 0.902 15 Q HN 0.510 nan 8.270 nan 0.000 0.425 16 L N 0.535 121.832 121.223 0.123 0.000 2.191 16 L HA -0.207 4.129 4.340 -0.006 0.000 0.212 16 L C 1.863 178.813 176.870 0.133 0.000 1.103 16 L CA 1.072 56.019 54.840 0.179 0.000 0.769 16 L CB -0.302 41.817 42.059 0.101 0.000 0.908 16 L HN 0.300 nan 8.230 nan 0.000 0.438 17 E N -0.076 120.151 120.200 0.045 0.000 2.401 17 E HA -0.190 4.156 4.350 -0.006 0.000 0.199 17 E C 1.493 178.054 176.600 -0.066 0.000 1.023 17 E CA 0.663 57.069 56.400 0.011 0.000 0.859 17 E CB -0.266 29.448 29.700 0.024 0.000 0.780 17 E HN 0.648 nan 8.360 nan 0.000 0.523 18 N N -0.144 118.437 118.700 -0.200 0.000 2.364 18 N HA -0.148 4.588 4.740 -0.006 0.000 0.183 18 N C 0.519 175.671 175.510 -0.598 0.000 1.022 18 N CA 0.725 53.501 53.050 -0.456 0.000 0.883 18 N CB 0.057 38.123 38.487 -0.701 0.000 0.965 18 N HN 0.231 nan 8.380 nan 0.000 0.438 19 Y N -0.273 120.034 120.300 0.013 0.000 2.555 19 Y HA 0.304 4.852 4.550 -0.004 0.000 0.259 19 Y C 0.389 176.292 175.900 0.005 0.000 1.179 19 Y CA -1.157 56.948 58.100 0.008 0.000 1.230 19 Y CB -0.343 38.121 38.460 0.006 0.000 1.146 19 Y HN -0.041 nan 8.280 nan 0.000 0.526 20 C N 2.780 122.123 119.300 0.071 0.000 2.648 20 C HA 0.042 4.498 4.460 -0.006 0.000 0.419 20 C C 0.858 175.868 174.990 0.034 0.000 1.352 20 C CA -1.212 57.834 59.018 0.047 0.000 1.816 20 C CB -1.047 26.708 27.740 0.024 0.000 2.598 20 C HN 0.506 nan 8.230 nan 0.000 0.598 21 N N 0.000 118.722 118.700 0.036 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.500 38.487 0.021 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667