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 2hh4_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 3.920 3.960 -0.066 0.000 0.244 1 G C 0.000 174.840 174.900 -0.099 0.000 0.946 1 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 2 I N -0.716 119.730 120.570 -0.207 0.000 2.339 2 I HA -0.079 3.988 4.170 -0.172 0.000 0.245 2 I C 0.999 176.977 176.117 -0.233 0.000 1.096 2 I CA 0.848 61.945 61.300 -0.339 0.000 1.408 2 I CB 1.280 38.837 38.000 -0.737 0.000 1.092 2 I HN -0.049 8.023 8.210 -0.231 0.000 0.423 3 V N 1.301 121.074 119.914 -0.235 0.000 2.085 3 V HA -0.069 4.377 4.120 0.542 0.000 0.282 3 V C -0.402 175.750 176.094 0.096 0.000 1.787 3 V CA -0.216 62.176 62.300 0.153 0.000 1.715 3 V CB -1.356 30.565 31.823 0.163 0.000 1.501 3 V HN -0.072 7.919 8.190 -0.332 0.000 0.506 4 E N 4.281 124.536 120.200 0.091 0.000 2.086 4 E HA -0.288 4.079 4.350 0.029 0.000 0.223 4 E C 1.343 177.973 176.600 0.049 0.000 0.881 4 E CA 2.452 58.882 56.400 0.051 0.000 1.137 4 E CB -0.219 29.507 29.700 0.044 0.000 0.985 4 E HN 0.152 8.506 8.360 0.125 0.081 0.559 5 Q N -0.519 119.307 119.800 0.043 0.000 2.268 5 Q HA -0.349 4.002 4.340 0.019 0.000 0.213 5 Q C 2.255 178.265 176.000 0.017 0.000 0.995 5 Q CA 2.631 58.449 55.803 0.024 0.000 0.901 5 Q CB -0.838 27.910 28.738 0.017 0.000 0.921 5 Q HN 0.502 8.800 8.270 0.048 0.000 0.421 6 c N -2.233 116.386 118.600 0.031 0.000 2.504 6 c HA -0.226 4.337 4.570 -0.013 0.000 0.285 6 c C 1.353 175.456 174.090 0.022 0.000 1.225 6 c CA 2.186 58.526 56.329 0.018 0.000 1.755 6 c CB -1.431 41.108 42.510 0.048 0.000 2.065 6 c HN -0.004 8.221 8.230 0.059 0.041 0.452 7 C N -1.099 118.226 119.300 0.041 0.000 2.466 7 C HA -0.140 4.334 4.460 0.022 0.000 0.283 7 C C 1.496 176.496 174.990 0.017 0.000 1.472 7 C CA 1.549 60.584 59.018 0.028 0.000 1.765 7 C CB -1.309 26.452 27.740 0.035 0.000 1.724 7 C HN 0.008 8.278 8.230 0.067 0.000 0.560 8 T N -1.721 112.842 114.554 0.016 0.000 3.071 8 T HA 0.056 4.411 4.350 0.008 0.000 0.239 8 T C -0.188 174.516 174.700 0.006 0.000 0.997 8 T CA 0.944 63.050 62.100 0.010 0.000 1.134 8 T CB 0.706 69.581 68.868 0.011 0.000 0.928 8 T HN -0.205 7.866 8.240 0.020 0.181 0.453 9 S N -0.041 115.662 115.700 0.005 0.000 4.323 9 S HA 0.192 4.662 4.470 -0.000 0.000 0.245 9 S C -1.512 173.085 174.600 -0.005 0.000 1.102 9 S CA -0.485 57.715 58.200 0.001 0.000 1.550 9 S CB 2.031 65.233 63.200 0.003 0.000 1.359 9 S HN -0.050 8.129 8.310 0.008 0.136 0.725 10 I N 0.334 120.899 120.570 -0.008 0.000 2.945 10 I HA -0.007 4.150 4.170 -0.023 0.000 0.292 10 I C -0.811 175.289 176.117 -0.029 0.000 1.093 10 I CA -0.447 60.842 61.300 -0.018 0.000 1.336 10 I CB -0.389 37.603 38.000 -0.014 0.000 1.435 10 I HN -0.025 8.183 8.210 -0.004 0.000 0.593 11 c N 1.718 120.283 118.600 -0.057 0.000 3.251 11 c HA 0.129 4.657 4.570 -0.071 0.000 0.376 11 c C -1.741 172.242 174.090 -0.178 0.000 1.791 11 c CA -1.077 55.194 56.329 -0.096 0.000 1.163 11 c CB 3.067 45.520 42.510 -0.096 0.000 2.128 11 c HN -0.121 8.073 8.230 -0.060 0.000 0.429 12 S N 0.433 115.942 115.700 -0.320 0.000 2.536 12 S HA 0.423 4.614 4.470 -0.465 0.000 0.287 12 S C -0.269 173.926 174.600 -0.675 0.000 1.101 12 S CA -1.377 56.440 58.200 -0.638 0.000 0.950 12 S CB 2.457 64.932 63.200 -1.208 0.000 1.056 12 S HN 0.357 8.723 8.310 -0.284 -0.227 0.481 13 L N 6.202 127.085 121.223 -0.567 0.000 2.017 13 L HA -0.179 3.991 4.340 -0.283 0.000 0.208 13 L C 1.185 177.865 176.870 -0.316 0.000 1.073 13 L CA 3.194 57.830 54.840 -0.340 0.000 0.745 13 L CB -0.470 41.489 42.059 -0.166 0.000 0.894 13 L HN 0.673 8.602 8.230 -0.501 0.000 0.432 14 Y N -6.662 113.594 120.300 -0.074 0.000 2.298 14 Y HA -0.288 4.224 4.550 -0.064 0.000 0.287 14 Y C 1.967 177.808 175.900 -0.098 0.000 1.164 14 Y CA 1.558 59.617 58.100 -0.068 0.000 1.229 14 Y CB -2.210 36.226 38.460 -0.040 0.000 0.977 14 Y HN -0.007 7.879 8.280 -0.656 0.000 0.538 15 Q N -1.773 117.879 119.800 -0.246 0.000 2.167 15 Q HA -0.262 4.072 4.340 -0.010 0.000 0.202 15 Q C 2.009 177.712 176.000 -0.494 0.000 0.970 15 Q CA 2.175 57.852 55.803 -0.211 0.000 0.855 15 Q CB 0.005 28.600 28.738 -0.239 0.000 0.911 15 Q HN -0.674 7.059 8.270 -0.640 0.152 0.438 16 L N -1.631 119.278 121.223 -0.524 0.000 2.093 16 L HA -0.319 3.287 4.340 -1.224 0.000 0.208 16 L C 2.195 178.842 176.870 -0.372 0.000 1.085 16 L CA 2.456 56.910 54.840 -0.644 0.000 0.755 16 L CB -0.943 40.899 42.059 -0.361 0.000 0.904 16 L HN 0.191 8.027 8.230 -0.406 0.150 0.435 17 E N -1.113 118.980 120.200 -0.179 0.000 2.153 17 E HA -0.361 3.963 4.350 -0.042 0.000 0.194 17 E C 2.195 178.797 176.600 0.004 0.000 0.988 17 E CA 2.671 59.039 56.400 -0.053 0.000 0.811 17 E CB -0.460 29.237 29.700 -0.004 0.000 0.746 17 E HN -0.570 7.590 8.360 -0.167 0.100 0.466 18 N N -1.943 116.765 118.700 0.014 0.000 2.104 18 N HA -0.242 4.560 4.740 0.103 0.000 0.190 18 N C 1.638 177.300 175.510 0.253 0.000 1.024 18 N CA 2.981 56.111 53.050 0.134 0.000 0.853 18 N CB 0.137 38.733 38.487 0.183 0.000 1.008 18 N HN -0.638 7.598 8.380 -0.054 0.112 0.424 19 Y N -2.189 118.118 120.300 0.012 0.000 2.207 19 Y HA -0.202 4.352 4.550 0.007 0.000 0.287 19 Y C 1.003 176.907 175.900 0.006 0.000 1.156 19 Y CA -0.118 57.986 58.100 0.006 0.000 1.182 19 Y CB -1.161 37.300 38.460 0.000 0.000 0.979 19 Y HN -0.613 7.783 8.280 0.194 0.000 0.521 20 C N 0.745 120.145 119.300 0.166 0.000 2.692 20 C HA -0.214 4.298 4.460 0.087 0.000 0.409 20 C C -0.304 174.729 174.990 0.072 0.000 1.284 20 C CA 0.721 59.793 59.018 0.090 0.000 1.909 20 C CB -0.545 27.226 27.740 0.051 0.000 2.713 20 C HN -0.261 7.947 8.230 0.139 0.105 0.649 21 N N 0.000 118.730 118.700 0.050 0.000 1.763 21 N HA 0.000 4.761 4.740 0.034 0.000 0.220 21 N CA 0.000 53.072 53.050 0.037 0.000 0.885 21 N CB 0.000 38.509 38.487 0.036 0.000 1.341 21 N HN 0.000 8.407 8.380 0.046 0.000 0.667