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 1k6f_1_D DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPPGPPGPP GPPGPPGPP 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.440 4.860 4.420 -0.000 0.000 0.268 2 P C 0.498 177.798 177.300 -0.000 0.000 1.208 2 P CA 0.166 63.266 63.100 -0.000 0.000 0.777 2 P CB 0.074 31.774 31.700 -0.000 0.000 0.875 3 G N 1.911 110.711 108.800 -0.000 0.000 2.667 3 G HA2 0.385 4.345 3.960 -0.000 0.000 0.250 3 G HA3 0.385 4.345 3.960 -0.000 0.000 0.250 3 G C -2.083 172.817 174.900 -0.000 0.000 1.212 3 G CA -0.800 44.300 45.100 -0.000 0.000 0.874 3 G HN 0.499 8.789 8.290 -0.000 0.000 0.561 4 P HA 0.320 4.740 4.420 -0.000 0.000 0.274 4 P C -2.356 174.944 177.300 -0.000 0.000 1.246 4 P CA -1.005 62.095 63.100 -0.000 0.000 0.795 4 P CB -0.203 31.497 31.700 -0.000 0.000 1.006 5 P HA 0.204 4.624 4.420 -0.000 0.000 0.270 5 P C 0.530 177.830 177.300 -0.000 0.000 1.223 5 P CA -0.032 63.068 63.100 -0.000 0.000 0.785 5 P CB 0.031 31.731 31.700 -0.000 0.000 0.923 6 G N 1.267 110.067 108.800 -0.000 0.000 2.588 6 G HA2 0.442 4.402 3.960 -0.000 0.000 0.278 6 G HA3 0.442 4.402 3.960 -0.000 0.000 0.278 6 G C -2.154 172.746 174.900 -0.000 0.000 1.307 6 G CA -0.816 44.284 45.100 -0.000 0.000 1.016 6 G HN 0.463 8.753 8.290 -0.000 0.000 0.503 7 P HA 0.313 4.733 4.420 -0.000 0.000 0.274 7 P C -2.359 174.941 177.300 -0.000 0.000 1.246 7 P CA -0.925 62.175 63.100 -0.000 0.000 0.795 7 P CB -0.279 31.421 31.700 -0.000 0.000 1.006 8 P HA 0.185 4.605 4.420 -0.000 0.000 0.269 8 P C 0.532 177.832 177.300 -0.000 0.000 1.215 8 P CA 0.039 63.139 63.100 -0.000 0.000 0.780 8 P CB 0.038 31.738 31.700 -0.000 0.000 0.898 9 G N 1.835 110.635 108.800 -0.000 0.000 2.653 9 G HA2 0.441 4.401 3.960 -0.000 0.000 0.265 9 G HA3 0.441 4.401 3.960 -0.000 0.000 0.265 9 G C -2.155 172.745 174.900 -0.000 0.000 1.237 9 G CA -0.775 44.325 45.100 -0.000 0.000 0.946 9 G HN 0.458 8.748 8.290 -0.000 0.000 0.522 10 P HA 0.366 4.786 4.420 -0.000 0.000 0.276 10 P C -2.460 174.840 177.300 -0.000 0.000 1.252 10 P CA -1.106 61.994 63.100 -0.000 0.000 0.802 10 P CB -0.178 31.522 31.700 -0.000 0.000 1.035 11 P HA 0.197 4.617 4.420 -0.000 0.000 0.268 11 P C 0.588 177.888 177.300 -0.000 0.000 1.208 11 P CA 0.053 63.153 63.100 -0.000 0.000 0.777 11 P CB 0.029 31.729 31.700 -0.000 0.000 0.875 12 G N 2.189 110.989 108.800 -0.000 0.000 2.653 12 G HA2 0.384 4.344 3.960 -0.000 0.000 0.265 12 G HA3 0.384 4.344 3.960 -0.000 0.000 0.265 12 G C -2.079 172.821 174.900 -0.000 0.000 1.237 12 G CA -0.732 44.368 45.100 -0.000 0.000 0.946 12 G HN 0.460 8.750 8.290 -0.000 0.000 0.522 13 P HA 0.347 4.767 4.420 -0.000 0.000 0.276 13 P C -2.447 174.853 177.300 -0.000 0.000 1.261 13 P CA -1.024 62.076 63.100 -0.000 0.000 0.800 13 P CB -0.236 31.464 31.700 -0.000 0.000 1.066 14 P HA 0.174 4.594 4.420 -0.000 0.000 0.267 14 P C 0.591 177.891 177.300 -0.000 0.000 1.200 14 P CA 0.085 63.185 63.100 -0.000 0.000 0.772 14 P CB -0.037 31.663 31.700 -0.000 0.000 0.855 15 G N 2.232 111.032 108.800 -0.000 0.000 2.653 15 G HA2 0.395 4.355 3.960 -0.000 0.000 0.265 15 G HA3 0.395 4.355 3.960 -0.000 0.000 0.265 15 G C -2.088 172.812 174.900 -0.000 0.000 1.237 15 G CA -0.760 44.340 45.100 -0.000 0.000 0.946 15 G HN 0.473 8.763 8.290 -0.000 0.000 0.522 16 P HA 0.333 4.753 4.420 -0.000 0.000 0.274 16 P C -2.429 174.871 177.300 -0.000 0.000 1.246 16 P CA -0.968 62.132 63.100 -0.000 0.000 0.795 16 P CB -0.215 31.485 31.700 -0.000 0.000 1.006 17 P HA 0.200 4.620 4.420 -0.000 0.000 0.268 17 P C 0.535 177.835 177.300 -0.000 0.000 1.208 17 P CA -0.002 63.098 63.100 -0.000 0.000 0.777 17 P CB -0.019 31.681 31.700 -0.000 0.000 0.875 18 G N 1.882 110.682 108.800 -0.000 0.000 2.651 18 G HA2 0.394 4.354 3.960 -0.000 0.000 0.260 18 G HA3 0.394 4.354 3.960 -0.000 0.000 0.260 18 G C -2.039 172.861 174.900 -0.000 0.000 1.216 18 G CA -0.743 44.356 45.100 -0.000 0.000 0.913 18 G HN 0.479 8.769 8.290 -0.000 0.000 0.535 19 P HA 0.351 4.771 4.420 -0.000 0.000 0.276 19 P C -2.466 174.834 177.300 -0.000 0.000 1.261 19 P CA -0.983 62.117 63.100 -0.000 0.000 0.800 19 P CB -0.126 31.574 31.700 -0.000 0.000 1.066 20 P HA 0.217 4.637 4.420 -0.000 0.000 0.269 20 P C 0.508 177.808 177.300 -0.000 0.000 1.215 20 P CA -0.034 63.066 63.100 -0.000 0.000 0.780 20 P CB -0.028 31.672 31.700 -0.000 0.000 0.898 21 G N 1.653 110.453 108.800 -0.000 0.000 2.653 21 G HA2 0.412 4.372 3.960 -0.000 0.000 0.265 21 G HA3 0.412 4.372 3.960 -0.000 0.000 0.265 21 G C -2.128 172.772 174.900 -0.000 0.000 1.237 21 G CA -0.749 44.351 45.100 -0.000 0.000 0.946 21 G HN 0.456 8.746 8.290 -0.000 0.000 0.522 22 P HA 0.352 4.772 4.420 -0.000 0.000 0.276 22 P C -2.488 174.812 177.300 -0.000 0.000 1.252 22 P CA -1.030 62.070 63.100 -0.000 0.000 0.802 22 P CB -0.151 31.549 31.700 -0.000 0.000 1.035 23 P HA 0.220 4.640 4.420 -0.000 0.000 0.269 23 P C 0.519 177.819 177.300 -0.000 0.000 1.215 23 P CA -0.020 63.080 63.100 -0.000 0.000 0.780 23 P CB 0.037 31.737 31.700 -0.000 0.000 0.898 24 G N 2.181 110.981 108.800 -0.000 0.000 2.684 24 G HA2 0.356 4.316 3.960 -0.000 0.000 0.255 24 G HA3 0.356 4.316 3.960 -0.000 0.000 0.255 24 G C -2.074 172.826 174.900 -0.000 0.000 1.219 24 G CA -0.735 44.365 45.100 -0.000 0.000 0.901 24 G HN 0.447 8.737 8.290 -0.000 0.000 0.548 25 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 25 P C -2.323 174.977 177.300 -0.000 0.000 1.237 25 P CA -0.971 62.129 63.100 -0.000 0.000 0.793 25 P CB -0.009 31.691 31.700 -0.000 0.000 0.977 26 P HA 0.199 4.619 4.420 -0.000 0.000 0.270 26 P C 0.512 177.812 177.300 -0.000 0.000 1.223 26 P CA -0.034 63.066 63.100 -0.000 0.000 0.785 26 P CB 0.065 31.765 31.700 -0.000 0.000 0.923 27 G N 1.119 109.919 108.800 -0.000 0.000 2.621 27 G HA2 0.440 4.400 3.960 -0.000 0.000 0.271 27 G HA3 0.440 4.400 3.960 -0.000 0.000 0.271 27 G C -2.145 172.755 174.900 -0.000 0.000 1.236 27 G CA -0.823 44.277 45.100 -0.000 0.000 0.958 27 G HN 0.447 8.737 8.290 -0.000 0.000 0.512 28 P HA 0.290 4.710 4.420 -0.000 0.000 0.272 28 P C -1.913 175.387 177.300 -0.000 0.000 1.240 28 P CA -0.828 62.272 63.100 -0.000 0.000 0.791 28 P CB -0.487 31.213 31.700 -0.000 0.000 0.978 29 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 29 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 29 P CB 0.000 31.700 31.700 -0.000 0.000 0.000