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 1eyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScSGRDSRcX XVccMGLMcS RGKcVSIYGE 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 S HA 0.000 4.473 4.470 0.006 0.000 0.327 1 S C 0.000 174.603 174.600 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 c N -1.344 117.260 118.600 0.006 0.000 3.307 2 c HA 0.255 4.828 4.570 0.005 0.000 0.333 2 c C -1.326 172.768 174.090 0.007 0.000 1.291 2 c CA -0.978 55.355 56.329 0.007 0.000 1.273 2 c CB 1.705 44.221 42.510 0.009 0.000 1.580 2 c HN 0.180 8.414 8.230 0.006 0.000 0.481 3 S N 3.777 119.481 115.700 0.006 0.000 2.494 3 S HA 0.033 4.506 4.470 0.006 0.000 0.312 3 S C 0.032 174.638 174.600 0.010 0.000 1.121 3 S CA 0.562 58.765 58.200 0.006 0.000 1.068 3 S CB 0.204 63.406 63.200 0.004 0.000 1.141 3 S HN 0.166 8.479 8.310 0.005 0.000 0.527 4 G N 2.184 110.991 108.800 0.011 0.000 2.588 4 G HA2 0.034 4.006 3.960 0.020 0.000 0.278 4 G HA3 0.034 4.003 3.960 0.015 0.000 0.278 4 G C -1.664 173.245 174.900 0.016 0.000 1.307 4 G CA -1.575 43.535 45.100 0.016 0.000 1.016 4 G HN -0.608 7.688 8.290 0.010 0.000 0.503 5 R N 0.276 120.788 120.500 0.020 0.000 2.474 5 R HA -0.441 4.024 4.340 0.021 -0.113 0.290 5 R C -0.095 176.212 176.300 0.013 0.000 0.918 5 R CA 1.821 57.933 56.100 0.019 0.000 1.130 5 R CB -0.386 29.927 30.300 0.022 0.000 0.881 5 R HN 0.409 8.693 8.270 0.023 0.000 0.416 6 D N 1.458 121.865 120.400 0.011 0.000 2.911 6 D HA -0.336 4.330 4.640 0.007 -0.022 0.199 6 D C -0.781 175.523 176.300 0.006 0.000 1.041 6 D CA 2.002 56.007 54.000 0.008 0.000 1.013 6 D CB 0.018 40.822 40.800 0.008 0.000 1.093 6 D HN 0.657 8.934 8.370 0.012 0.100 0.431 7 S N -0.643 115.060 115.700 0.006 0.000 2.603 7 S HA 0.081 4.553 4.470 0.004 0.000 0.268 7 S C -0.112 174.489 174.600 0.002 0.000 1.317 7 S CA 0.631 58.834 58.200 0.004 0.000 1.012 7 S CB 1.115 64.318 63.200 0.005 0.000 0.926 7 S HN -0.163 8.076 8.310 0.008 0.076 0.539 8 R N -0.907 119.593 120.500 0.001 0.000 2.538 8 R HA 0.062 4.637 4.340 -0.000 -0.235 0.282 8 R C -0.001 176.298 176.300 -0.001 0.000 1.009 8 R CA 0.409 56.509 56.100 0.000 0.000 1.063 8 R CB -0.520 29.780 30.300 0.000 0.000 0.945 8 R HN 0.207 8.478 8.270 0.002 0.000 0.414 13 c N 0.945 119.543 118.600 -0.002 0.000 2.746 13 c HA -0.009 4.686 4.570 0.004 -0.123 0.403 13 c C 1.370 175.462 174.090 0.004 0.000 1.270 13 c CA -0.057 56.273 56.329 0.001 0.000 1.978 13 c CB -0.530 41.978 42.510 -0.003 0.000 2.724 13 c HN -0.323 7.904 8.230 -0.005 0.000 0.678 14 c N 2.092 120.699 118.600 0.011 0.000 2.705 14 c HA -0.024 4.555 4.570 0.015 0.000 0.365 14 c C 0.652 174.755 174.090 0.023 0.000 1.353 14 c CA 0.081 56.421 56.329 0.018 0.000 2.339 14 c CB 0.778 43.303 42.510 0.024 0.000 2.576 14 c HN 0.230 8.387 8.230 0.012 0.080 0.716 15 M N 3.472 123.091 119.600 0.031 0.000 2.427 15 M HA -0.355 4.139 4.480 0.023 0.000 0.345 15 M C 0.921 177.269 176.300 0.080 0.000 1.653 15 M CA 2.085 57.410 55.300 0.041 0.000 1.138 15 M CB -1.705 30.921 32.600 0.044 0.000 1.995 15 M HN 0.542 8.850 8.290 0.029 0.000 0.459 16 G N 3.757 112.587 108.800 0.050 0.000 2.284 16 G HA2 -0.315 3.589 3.960 -0.094 0.000 0.201 16 G HA3 -0.315 3.833 3.960 0.313 0.000 0.201 16 G C -2.057 172.825 174.900 -0.030 0.000 0.998 16 G CA -0.340 44.802 45.100 0.070 0.000 0.651 16 G HN 0.313 8.603 8.290 0.001 0.000 0.489 17 L N 0.471 121.692 121.223 -0.003 0.000 2.331 17 L HA 0.569 5.089 4.340 -0.016 -0.189 0.275 17 L C -0.929 175.918 176.870 -0.038 0.000 1.022 17 L CA -0.688 54.145 54.840 -0.013 0.000 0.812 17 L CB 2.052 44.120 42.059 0.016 0.000 1.257 17 L HN -0.364 7.699 8.230 0.014 0.175 0.435 18 M N -0.590 118.986 119.600 -0.041 0.000 2.508 18 M HA 0.436 4.895 4.480 -0.035 0.000 0.275 18 M C -1.986 174.300 176.300 -0.023 0.000 1.251 18 M CA -1.318 53.958 55.300 -0.040 0.000 1.433 18 M CB 2.800 35.365 32.600 -0.057 0.000 1.688 18 M HN 0.259 8.528 8.290 -0.035 0.000 0.777 19 c N -0.052 118.535 118.600 -0.021 0.000 2.607 19 c HA 0.425 5.187 4.570 -0.009 -0.197 0.350 19 c C 0.071 174.154 174.090 -0.011 0.000 1.101 19 c CA -0.188 56.133 56.329 -0.013 0.000 1.282 19 c CB 1.573 44.077 42.510 -0.010 0.000 1.825 19 c HN 0.219 8.434 8.230 -0.026 0.000 0.460 20 S N 8.752 124.447 115.700 -0.007 0.000 4.120 20 S HA 0.061 4.526 4.470 -0.007 0.000 0.196 20 S C -0.194 174.403 174.600 -0.004 0.000 1.447 20 S CA 0.527 58.724 58.200 -0.005 0.000 0.939 20 S CB -0.975 62.224 63.200 -0.002 0.000 1.496 20 S HN 0.783 9.090 8.310 -0.005 0.000 0.460 21 R N -1.326 119.171 120.500 -0.006 0.000 3.994 21 R HA -0.333 4.004 4.340 -0.006 0.000 0.403 21 R C -0.571 175.727 176.300 -0.004 0.000 1.126 21 R CA 1.511 57.608 56.100 -0.005 0.000 1.143 21 R CB -1.956 28.342 30.300 -0.003 0.000 1.695 21 R HN 0.306 8.502 8.270 -0.008 0.069 0.555 22 G N -5.602 103.196 108.800 -0.004 0.000 3.784 22 G HA2 -0.196 3.904 3.960 -0.003 0.000 0.220 22 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.220 22 G C -2.100 172.799 174.900 -0.001 0.000 0.895 22 G CA 0.014 45.112 45.100 -0.002 0.000 0.939 22 G HN 0.115 8.404 8.290 -0.004 -0.002 0.708 23 K N -0.393 120.006 120.400 -0.001 0.000 2.482 23 K HA 0.479 5.057 4.320 0.002 -0.257 0.251 23 K C -1.232 175.368 176.600 0.001 0.000 0.936 23 K CA -1.729 54.558 56.287 0.001 0.000 0.791 23 K CB 3.227 35.729 32.500 0.003 0.000 1.213 23 K HN -0.442 7.806 8.250 -0.002 0.000 0.428 24 c N 3.899 122.501 118.600 0.003 0.000 2.657 24 c HA 0.410 5.260 4.570 -0.001 -0.281 0.420 24 c C 0.564 174.659 174.090 0.009 0.000 1.323 24 c CA 0.570 56.901 56.329 0.004 0.000 1.894 24 c CB -1.156 41.359 42.510 0.008 0.000 2.681 24 c HN 0.279 8.513 8.230 0.004 -0.002 0.613 25 V N -1.299 118.619 119.914 0.007 0.000 2.932 25 V HA 0.264 4.400 4.120 0.026 0.000 0.307 25 V C -1.683 174.421 176.094 0.016 0.000 1.147 25 V CA -2.478 59.831 62.300 0.016 0.000 0.951 25 V CB 3.288 35.116 31.823 0.008 0.000 1.031 25 V HN -0.272 7.917 8.190 -0.001 0.000 0.426 26 S N 3.646 119.380 115.700 0.055 0.000 2.546 26 S HA 0.169 4.883 4.470 0.101 -0.183 0.290 26 S C 1.802 176.394 174.600 -0.013 0.000 1.262 26 S CA 1.358 59.622 58.200 0.108 0.000 1.083 26 S CB 0.137 63.491 63.200 0.256 0.000 0.859 26 S HN 0.454 8.802 8.310 0.063 0.000 0.495 27 I N 5.510 125.942 120.570 -0.230 0.000 2.335 27 I HA -0.345 3.789 4.170 -0.174 -0.068 0.251 27 I C 0.398 176.349 176.117 -0.277 0.000 1.129 27 I CA 2.423 63.534 61.300 -0.315 0.000 1.402 27 I CB -0.330 37.393 38.000 -0.462 0.000 1.069 27 I HN 0.321 8.361 8.210 -0.282 0.000 0.424 28 Y N -2.083 118.217 120.300 -0.000 0.000 2.097 28 Y HA -0.382 4.168 4.550 -0.000 0.000 0.282 28 Y C 2.404 178.304 175.900 -0.000 0.000 1.152 28 Y CA 2.280 60.380 58.100 -0.000 0.000 1.136 28 Y CB -1.214 37.245 38.460 -0.000 0.000 0.975 28 Y HN -0.250 7.567 8.280 -0.716 0.034 0.498 29 G N -3.798 105.098 108.800 0.161 0.000 2.394 29 G HA2 -0.172 3.837 3.960 0.082 0.000 0.214 29 G HA3 -0.172 3.835 3.960 0.079 0.000 0.214 29 G C -0.355 174.568 174.900 0.039 0.000 1.176 29 G CA 0.222 45.373 45.100 0.085 0.000 0.786 29 G HN -0.376 8.042 8.290 0.213 0.000 0.533 30 E N 0.000 120.210 120.200 0.016 0.000 2.725 30 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 30 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 30 E CB 0.000 29.700 29.700 0.001 0.000 0.812 30 E HN 0.000 8.371 8.360 0.019 0.000 0.440