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 2hm3_3_A DATA FIRST_RESID 7 DATA SEQUENCE TcPSGcSGDc YPEcKPGccG QVNLN 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 7 T HA 0.000 4.292 4.350 -0.097 0.000 0.228 7 T C 0.000 174.663 174.700 -0.062 0.000 1.109 7 T CA 0.000 62.101 62.100 0.001 0.000 1.349 7 T CB 0.000 68.960 68.868 0.154 0.000 0.612 8 c N 2.912 121.496 118.600 -0.026 0.000 2.466 8 c HA 0.308 4.837 4.570 -0.068 0.000 0.379 8 c C -1.737 172.364 174.090 0.019 0.000 1.251 8 c CA -2.032 54.283 56.329 -0.023 0.000 2.263 8 c CB -0.978 41.545 42.510 0.022 0.000 2.511 8 c HN 0.187 8.468 8.230 0.086 0.000 0.573 9 P HA -0.040 4.386 4.420 0.010 0.000 0.270 9 P C -0.943 176.371 177.300 0.024 0.000 1.221 9 P CA -0.470 62.637 63.100 0.012 0.000 0.788 9 P CB 0.693 32.396 31.700 0.005 0.000 0.904 10 S N 1.273 116.985 115.700 0.020 0.000 2.555 10 S HA -0.308 4.179 4.470 0.028 0.000 0.293 10 S C 1.369 175.981 174.600 0.021 0.000 1.248 10 S CA 2.068 60.282 58.200 0.022 0.000 1.096 10 S CB -0.208 63.002 63.200 0.016 0.000 0.881 10 S HN 0.051 8.370 8.310 0.015 0.000 0.498 11 G N 3.716 112.531 108.800 0.026 0.000 2.176 11 G HA2 -0.255 3.718 3.960 0.021 0.000 0.232 11 G HA3 -0.255 3.716 3.960 0.018 0.000 0.232 11 G C -0.377 174.540 174.900 0.029 0.000 0.986 11 G CA -0.320 44.793 45.100 0.023 0.000 0.643 11 G HN 0.347 8.655 8.290 0.030 0.000 0.522 12 c N 0.749 119.373 118.600 0.040 0.000 2.648 12 c HA -0.018 4.736 4.570 0.036 -0.163 0.419 12 c C 0.766 174.894 174.090 0.062 0.000 1.352 12 c CA -0.897 55.461 56.329 0.049 0.000 1.816 12 c CB -0.077 42.469 42.510 0.059 0.000 2.598 12 c HN -0.046 8.065 8.230 0.043 0.145 0.598 13 S N 7.232 122.963 115.700 0.051 0.000 2.525 13 S HA -0.052 4.441 4.470 0.038 0.000 0.285 13 S C 2.011 176.660 174.600 0.081 0.000 1.283 13 S CA 0.103 58.333 58.200 0.050 0.000 1.072 13 S CB 0.867 64.088 63.200 0.036 0.000 0.867 13 S HN 0.302 8.636 8.310 0.041 0.000 0.492 14 G N 8.553 117.392 108.800 0.065 0.000 2.516 14 G HA2 -0.256 3.804 3.960 0.166 0.000 0.221 14 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.221 14 G C 1.241 176.205 174.900 0.108 0.000 1.107 14 G CA 1.768 46.914 45.100 0.076 0.000 0.747 14 G HN 0.763 9.075 8.290 0.036 0.000 0.567 15 D N 1.245 121.688 120.400 0.072 0.000 2.269 15 D HA -0.026 4.652 4.640 0.062 0.000 0.208 15 D C 0.673 177.022 176.300 0.082 0.000 0.963 15 D CA 1.496 55.535 54.000 0.064 0.000 0.864 15 D CB -0.048 40.774 40.800 0.037 0.000 0.936 15 D HN -0.617 7.731 8.370 0.053 0.054 0.505 16 c N -1.896 116.758 118.600 0.091 0.000 2.539 16 c HA -0.054 4.542 4.570 0.044 0.000 0.268 16 c C -0.072 174.065 174.090 0.079 0.000 1.395 16 c CA -0.635 55.733 56.329 0.065 0.000 1.757 16 c CB -2.016 40.520 42.510 0.043 0.000 1.851 16 c HN -0.163 7.973 8.230 0.094 0.150 0.545 17 Y N 2.977 123.277 120.300 -0.000 0.000 2.397 17 Y HA 0.027 4.577 4.550 -0.000 0.000 0.335 17 Y C -1.105 174.795 175.900 -0.000 0.000 1.213 17 Y CA -0.146 57.955 58.100 -0.000 0.000 1.391 17 Y CB 1.203 39.663 38.460 -0.000 0.000 1.293 17 Y HN -0.656 7.565 8.280 0.254 0.212 0.557 18 P HA 0.213 3.779 4.420 -1.424 0.000 0.261 18 P C -1.238 175.867 177.300 -0.324 0.000 1.352 18 P CA 0.028 62.891 63.100 -0.396 0.000 0.891 18 P CB 0.595 32.235 31.700 -0.100 0.000 1.383 19 E N -1.491 118.620 120.200 -0.148 0.000 2.106 19 E HA -0.167 4.121 4.350 -0.104 0.000 0.192 19 E C -0.081 176.440 176.600 -0.131 0.000 0.984 19 E CA 1.546 57.881 56.400 -0.107 0.000 0.806 19 E CB 0.240 29.912 29.700 -0.047 0.000 0.750 19 E HN -0.288 7.936 8.360 -0.071 0.094 0.458 20 c N -3.246 115.270 118.600 -0.140 0.000 4.365 20 c HA -0.307 4.213 4.570 -0.083 0.000 0.299 20 c C -0.209 173.843 174.090 -0.064 0.000 1.409 20 c CA -0.079 56.178 56.329 -0.120 0.000 2.007 20 c CB -3.017 39.375 42.510 -0.196 0.000 1.264 20 c HN -0.184 7.845 8.230 -0.128 0.124 0.777 21 K N 0.614 120.990 120.400 -0.041 0.000 2.382 21 K HA 0.055 4.357 4.320 -0.031 0.000 0.286 21 K C -0.917 175.673 176.600 -0.016 0.000 1.062 21 K CA -0.814 55.457 56.287 -0.026 0.000 1.000 21 K CB -0.442 32.047 32.500 -0.018 0.000 0.954 21 K HN -0.410 7.810 8.250 -0.037 0.009 0.470 22 P HA -0.273 4.143 4.420 -0.007 0.000 0.218 22 P C 1.310 178.608 177.300 -0.003 0.000 1.150 22 P CA 2.961 66.056 63.100 -0.009 0.000 0.841 22 P CB -0.037 31.658 31.700 -0.009 0.000 0.784 23 G N -2.834 105.963 108.800 -0.004 0.000 2.408 23 G HA2 -0.176 3.818 3.960 -0.001 0.000 0.217 23 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.217 23 G C 1.501 176.402 174.900 0.002 0.000 1.150 23 G CA 1.556 46.655 45.100 -0.001 0.000 0.776 23 G HN 0.378 8.633 8.290 -0.007 0.031 0.542 24 c N 0.915 119.516 118.600 0.002 0.000 2.485 24 c HA -0.047 4.527 4.570 0.008 0.000 0.278 24 c C 1.864 175.961 174.090 0.012 0.000 1.356 24 c CA 1.331 57.664 56.329 0.008 0.000 1.747 24 c CB -1.769 40.746 42.510 0.009 0.000 2.001 24 c HN -0.137 7.987 8.230 -0.001 0.105 0.501 25 c N -0.306 118.300 118.600 0.010 0.000 2.462 25 c HA -0.229 4.356 4.570 0.024 0.000 0.278 25 c C 2.473 176.572 174.090 0.014 0.000 1.253 25 c CA 3.212 59.550 56.329 0.015 0.000 1.713 25 c CB -0.797 41.718 42.510 0.008 0.000 2.049 25 c HN 0.612 8.641 8.230 0.004 0.204 0.477 26 G N -5.079 103.726 108.800 0.008 0.000 2.848 26 G HA2 0.161 4.126 3.960 0.010 0.000 0.213 26 G HA3 0.161 4.124 3.960 0.006 0.000 0.213 26 G C -1.662 173.241 174.900 0.006 0.000 1.101 26 G CA 0.108 45.212 45.100 0.008 0.000 0.778 26 G HN 0.450 8.607 8.290 0.005 0.135 0.536 27 Q N -0.539 119.264 119.800 0.005 0.000 2.364 27 Q HA 0.081 4.424 4.340 0.005 0.000 0.251 27 Q C -1.906 174.096 176.000 0.004 0.000 0.927 27 Q CA -0.690 55.115 55.803 0.004 0.000 0.924 27 Q CB 2.513 31.253 28.738 0.003 0.000 1.419 27 Q HN -0.547 7.622 8.270 0.005 0.103 0.427 28 V N 4.815 124.732 119.914 0.004 0.000 2.318 28 V HA 0.085 4.208 4.120 0.004 0.000 0.271 28 V C -0.289 175.807 176.094 0.003 0.000 1.030 28 V CA -0.502 61.801 62.300 0.004 0.000 0.844 28 V CB -0.084 31.742 31.823 0.005 0.000 1.015 28 V HN 0.127 8.319 8.190 0.005 0.000 0.460 29 N N 8.014 126.715 118.700 0.002 0.000 3.044 29 N HA 0.119 4.860 4.740 0.002 0.000 0.254 29 N C -0.727 174.784 175.510 0.002 0.000 1.253 29 N CA -0.244 52.807 53.050 0.002 0.000 0.944 29 N CB 0.336 38.824 38.487 0.001 0.000 1.217 29 N HN 0.387 8.768 8.380 0.002 0.000 0.498 30 L N 2.803 124.027 121.223 0.002 0.000 2.653 30 L HA 0.184 4.525 4.340 0.002 0.000 0.232 30 L C -0.282 176.589 176.870 0.002 0.000 1.169 30 L CA -0.025 54.816 54.840 0.002 0.000 0.951 30 L CB -0.875 41.185 42.059 0.002 0.000 1.181 30 L HN 0.289 8.520 8.230 0.002 0.000 0.460 31 N N 0.000 118.701 118.700 0.001 0.000 0.000 31 N HA 0.000 4.741 4.740 0.001 0.000 0.000 31 N CA 0.000 53.051 53.050 0.001 0.000 0.000 31 N CB 0.000 38.488 38.487 0.001 0.000 0.000 31 N HN 0.000 8.278 8.380 0.001 0.103 0.000