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 1ev6_1_I 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 -0.001 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.127 45.100 0.044 0.000 0.502 2 I N 0.592 121.020 120.570 -0.236 0.000 2.286 2 I HA -0.123 4.047 4.170 -0.001 0.000 0.248 2 I C 2.323 178.303 176.117 -0.229 0.000 1.115 2 I CA 1.344 62.339 61.300 -0.509 0.000 1.392 2 I CB 0.031 37.380 38.000 -1.085 0.000 1.065 2 I HN 0.294 nan 8.210 nan 0.000 0.418 3 V N 1.039 120.859 119.914 -0.155 0.000 2.343 3 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 3 V C 2.379 178.442 176.094 -0.051 0.000 1.051 3 V CA 1.960 64.206 62.300 -0.091 0.000 1.036 3 V CB -0.752 31.030 31.823 -0.068 0.000 0.654 3 V HN 0.406 nan 8.190 nan 0.000 0.451 4 E N -0.123 120.057 120.200 -0.033 0.000 2.077 4 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 4 E C 2.167 178.769 176.600 0.004 0.000 0.989 4 E CA 1.206 57.600 56.400 -0.009 0.000 0.800 4 E CB -0.311 29.391 29.700 0.003 0.000 0.746 4 E HN 0.561 nan 8.360 nan 0.000 0.452 5 Q N -1.273 118.535 119.800 0.014 0.000 2.331 5 Q HA 0.047 4.386 4.340 -0.001 0.000 0.203 5 Q C 0.843 176.860 176.000 0.029 0.000 0.944 5 Q CA 0.922 56.749 55.803 0.040 0.000 0.892 5 Q CB 0.264 29.064 28.738 0.102 0.000 0.983 5 Q HN 0.292 nan 8.270 nan 0.000 0.482 6 c N -1.682 116.916 118.600 -0.004 0.000 3.491 6 c HA 0.357 4.927 4.570 -0.001 0.000 0.298 6 c C 1.066 175.147 174.090 -0.015 0.000 1.424 6 c CA -0.686 55.640 56.329 -0.006 0.000 1.772 6 c CB -0.464 42.032 42.510 -0.023 0.000 2.447 6 c HN 0.492 nan 8.230 nan 0.000 0.670 7 C N 0.938 120.227 119.300 -0.019 0.000 2.780 7 C HA 0.178 4.637 4.460 -0.001 0.000 0.287 7 C C 2.036 177.021 174.990 -0.008 0.000 1.288 7 C CA 0.506 59.514 59.018 -0.018 0.000 1.713 7 C CB -1.673 26.052 27.740 -0.026 0.000 1.955 7 C HN 0.727 nan 8.230 nan 0.000 0.613 8 T N -1.564 112.989 114.554 -0.002 0.000 3.174 8 T HA 0.083 4.432 4.350 -0.001 0.000 0.252 8 T C 0.625 175.329 174.700 0.006 0.000 0.984 8 T CA 0.385 62.486 62.100 0.002 0.000 1.113 8 T CB 0.125 68.995 68.868 0.003 0.000 1.088 8 T HN 0.301 nan 8.240 nan 0.000 0.442 9 S N 0.929 116.635 115.700 0.010 0.000 2.475 9 S HA 0.587 5.056 4.470 -0.001 0.000 0.298 9 S C -0.296 174.315 174.600 0.019 0.000 1.119 9 S CA -0.735 57.474 58.200 0.015 0.000 1.085 9 S CB 0.082 63.294 63.200 0.019 0.000 1.028 9 S HN 0.304 nan 8.310 nan 0.000 0.489 10 I N 3.971 124.553 120.570 0.019 0.000 2.668 10 I HA 0.038 4.208 4.170 -0.001 0.000 0.285 10 I C 0.265 176.403 176.117 0.036 0.000 1.168 10 I CA -0.182 61.132 61.300 0.023 0.000 1.424 10 I CB 0.052 38.065 38.000 0.022 0.000 1.377 10 I HN 0.525 nan 8.210 nan 0.000 0.560 11 c N 5.908 124.533 118.600 0.042 0.000 2.435 11 c HA 0.272 4.841 4.570 -0.001 0.000 0.375 11 c C 0.973 175.103 174.090 0.067 0.000 1.281 11 c CA -0.664 55.702 56.329 0.062 0.000 1.963 11 c CB 0.247 42.803 42.510 0.077 0.000 2.490 11 c HN 0.887 nan 8.230 nan 0.000 0.557 12 S N 3.840 119.590 115.700 0.084 0.000 2.593 12 S HA 0.220 4.689 4.470 -0.001 0.000 0.269 12 S C 1.024 175.689 174.600 0.108 0.000 1.334 12 S CA -0.504 57.754 58.200 0.097 0.000 1.015 12 S CB 0.335 63.613 63.200 0.130 0.000 0.912 12 S HN 0.649 nan 8.310 nan 0.000 0.541 13 L N 0.590 121.875 121.223 0.103 0.000 2.127 13 L HA -0.121 4.219 4.340 -0.001 0.000 0.211 13 L C 2.337 179.283 176.870 0.126 0.000 1.089 13 L CA 1.681 56.579 54.840 0.097 0.000 0.757 13 L CB -0.768 41.341 42.059 0.083 0.000 0.899 13 L HN 0.836 nan 8.230 nan 0.000 0.434 14 Y N 0.986 121.298 120.300 0.020 0.000 2.145 14 Y HA -0.297 4.252 4.550 -0.001 0.000 0.286 14 Y C 2.760 178.666 175.900 0.011 0.000 1.145 14 Y CA 1.734 59.841 58.100 0.011 0.000 1.148 14 Y CB -0.304 38.160 38.460 0.006 0.000 0.981 14 Y HN 0.151 nan 8.280 nan 0.000 0.507 15 Q N -0.319 119.491 119.800 0.017 0.000 2.124 15 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 15 Q C 2.234 178.218 176.000 -0.026 0.000 0.977 15 Q CA 1.683 57.456 55.803 -0.051 0.000 0.850 15 Q CB -0.220 28.556 28.738 0.062 0.000 0.901 15 Q HN 0.522 nan 8.270 nan 0.000 0.429 16 L N 0.512 121.771 121.223 0.059 0.000 2.265 16 L HA -0.173 4.167 4.340 -0.001 0.000 0.215 16 L C 1.870 178.785 176.870 0.075 0.000 1.117 16 L CA 0.886 55.817 54.840 0.152 0.000 0.782 16 L CB -0.327 41.802 42.059 0.116 0.000 0.914 16 L HN 0.231 nan 8.230 nan 0.000 0.441 17 E N 0.143 120.309 120.200 -0.056 0.000 2.333 17 E HA -0.170 4.180 4.350 -0.001 0.000 0.198 17 E C 1.449 177.938 176.600 -0.185 0.000 1.007 17 E CA 0.443 56.782 56.400 -0.101 0.000 0.845 17 E CB -0.138 29.476 29.700 -0.145 0.000 0.766 17 E HN 0.519 nan 8.360 nan 0.000 0.507 18 N N 0.150 118.662 118.700 -0.313 0.000 2.443 18 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 18 N C 0.637 175.768 175.510 -0.631 0.000 1.037 18 N CA 0.967 53.715 53.050 -0.503 0.000 0.896 18 N CB -0.038 38.039 38.487 -0.684 0.000 0.959 18 N HN 0.334 nan 8.380 nan 0.000 0.442 19 Y N -0.444 119.825 120.300 -0.052 0.000 2.485 19 Y HA 0.258 4.808 4.550 0.000 0.000 0.260 19 Y C 0.853 176.735 175.900 -0.029 0.000 1.173 19 Y CA -0.873 57.206 58.100 -0.035 0.000 1.252 19 Y CB -0.167 38.277 38.460 -0.028 0.000 1.123 19 Y HN -0.108 nan 8.280 nan 0.000 0.524 20 C N 0.867 120.176 119.300 0.016 0.000 2.520 20 C HA 0.197 4.656 4.460 -0.001 0.000 0.376 20 C C 0.959 175.948 174.990 -0.003 0.000 1.268 20 C CA -0.851 58.176 59.018 0.015 0.000 2.414 20 C CB -0.066 27.669 27.740 -0.008 0.000 2.521 20 C HN 0.486 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.703 118.700 0.005 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.050 53.050 -0.001 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