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_E 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 0.419 4.839 4.420 -0.000 0.000 0.268 2 P C 0.489 177.789 177.300 -0.000 0.000 1.208 2 P CA 0.136 63.236 63.100 -0.000 0.000 0.777 2 P CB 0.120 31.820 31.700 -0.000 0.000 0.875 3 G N 1.979 110.779 108.800 -0.000 0.000 2.699 3 G HA2 0.363 4.323 3.960 -0.000 0.000 0.246 3 G HA3 0.363 4.323 3.960 -0.000 0.000 0.246 3 G C -2.020 172.880 174.900 -0.000 0.000 1.219 3 G CA -0.776 44.324 45.100 -0.000 0.000 0.866 3 G HN 0.525 8.815 8.290 -0.000 0.000 0.572 4 P HA 0.343 4.763 4.420 -0.000 0.000 0.276 4 P C -2.471 174.829 177.300 -0.000 0.000 1.261 4 P CA -1.090 62.010 63.100 -0.000 0.000 0.800 4 P CB -0.168 31.532 31.700 -0.000 0.000 1.066 5 P HA 0.178 4.598 4.420 -0.000 0.000 0.267 5 P C 0.597 177.897 177.300 -0.000 0.000 1.200 5 P CA 0.104 63.205 63.100 -0.000 0.000 0.772 5 P CB 0.008 31.708 31.700 -0.000 0.000 0.855 6 G N 2.421 111.221 108.800 -0.000 0.000 2.653 6 G HA2 0.374 4.334 3.960 -0.000 0.000 0.265 6 G HA3 0.374 4.334 3.960 -0.000 0.000 0.265 6 G C -2.097 172.803 174.900 -0.000 0.000 1.237 6 G CA -0.725 44.375 45.100 -0.000 0.000 0.946 6 G HN 0.442 8.732 8.290 -0.000 0.000 0.522 7 P HA 0.343 4.763 4.420 -0.000 0.000 0.276 7 P C -2.415 174.885 177.300 -0.000 0.000 1.252 7 P CA -1.032 62.068 63.100 -0.000 0.000 0.802 7 P CB -0.292 31.408 31.700 -0.000 0.000 1.035 8 P HA 0.192 4.612 4.420 -0.000 0.000 0.268 8 P C 0.563 177.863 177.300 -0.000 0.000 1.208 8 P CA 0.040 63.140 63.100 -0.000 0.000 0.777 8 P CB 0.004 31.704 31.700 -0.000 0.000 0.875 9 G N 1.719 110.519 108.800 -0.000 0.000 2.588 9 G HA2 0.435 4.395 3.960 -0.000 0.000 0.278 9 G HA3 0.435 4.395 3.960 -0.000 0.000 0.278 9 G C -2.149 172.751 174.900 -0.000 0.000 1.307 9 G CA -0.798 44.302 45.100 -0.000 0.000 1.016 9 G HN 0.467 8.757 8.290 -0.000 0.000 0.503 10 P HA 0.334 4.755 4.420 -0.000 0.000 0.274 10 P C -2.439 174.861 177.300 -0.000 0.000 1.246 10 P CA -0.936 62.164 63.100 -0.000 0.000 0.795 10 P CB -0.171 31.529 31.700 -0.000 0.000 1.006 11 P HA 0.201 4.621 4.420 -0.000 0.000 0.269 11 P C 0.563 177.863 177.300 -0.000 0.000 1.215 11 P CA -0.003 63.097 63.100 -0.000 0.000 0.780 11 P CB 0.010 31.710 31.700 -0.000 0.000 0.898 12 G N 2.056 110.856 108.800 -0.000 0.000 2.684 12 G HA2 0.379 4.339 3.960 -0.000 0.000 0.255 12 G HA3 0.379 4.339 3.960 -0.000 0.000 0.255 12 G C -2.012 172.888 174.900 -0.000 0.000 1.219 12 G CA -0.720 44.380 45.100 -0.000 0.000 0.901 12 G HN 0.482 8.772 8.290 -0.000 0.000 0.548 13 P HA 0.365 4.785 4.420 -0.000 0.000 0.277 13 P C -2.480 174.820 177.300 -0.000 0.000 1.271 13 P CA -1.006 62.094 63.100 -0.000 0.000 0.795 13 P CB -0.121 31.579 31.700 -0.000 0.000 1.101 14 P HA 0.237 4.657 4.420 -0.000 0.000 0.270 14 P C 0.473 177.773 177.300 -0.000 0.000 1.223 14 P CA -0.079 63.021 63.100 -0.000 0.000 0.785 14 P CB -0.011 31.689 31.700 -0.000 0.000 0.923 15 G N 1.528 110.328 108.800 -0.000 0.000 2.653 15 G HA2 0.409 4.369 3.960 -0.000 0.000 0.265 15 G HA3 0.409 4.369 3.960 -0.000 0.000 0.265 15 G C -2.141 172.759 174.900 -0.000 0.000 1.237 15 G CA -0.764 44.336 45.100 -0.000 0.000 0.946 15 G HN 0.451 8.741 8.290 -0.000 0.000 0.522 16 P HA 0.343 4.763 4.420 -0.000 0.000 0.276 16 P C -2.481 174.819 177.300 -0.000 0.000 1.252 16 P CA -0.998 62.102 63.100 -0.000 0.000 0.802 16 P CB -0.079 31.621 31.700 -0.000 0.000 1.035 17 P HA 0.204 4.624 4.420 -0.000 0.000 0.269 17 P C 0.511 177.811 177.300 -0.000 0.000 1.215 17 P CA 0.018 63.118 63.100 -0.000 0.000 0.780 17 P CB 0.028 31.728 31.700 -0.000 0.000 0.898 18 G N 2.087 110.887 108.800 -0.000 0.000 2.667 18 G HA2 0.340 4.300 3.960 -0.000 0.000 0.250 18 G HA3 0.340 4.300 3.960 -0.000 0.000 0.250 18 G C -2.030 172.870 174.900 -0.000 0.000 1.212 18 G CA -0.728 44.372 45.100 -0.000 0.000 0.874 18 G HN 0.445 8.735 8.290 -0.000 0.000 0.561 19 P HA 0.292 4.712 4.420 -0.000 0.000 0.272 19 P C -2.377 174.923 177.300 -0.000 0.000 1.240 19 P CA -0.908 62.192 63.100 -0.000 0.000 0.791 19 P CB -0.255 31.445 31.700 -0.000 0.000 0.978 20 P HA 0.192 4.612 4.420 -0.000 0.000 0.270 20 P C 0.542 177.842 177.300 -0.000 0.000 1.223 20 P CA -0.018 63.082 63.100 -0.000 0.000 0.785 20 P CB -0.008 31.692 31.700 -0.000 0.000 0.923 21 G N 1.580 110.380 108.800 -0.000 0.000 2.653 21 G HA2 0.409 4.369 3.960 -0.000 0.000 0.265 21 G HA3 0.409 4.369 3.960 -0.000 0.000 0.265 21 G C -2.107 172.793 174.900 -0.000 0.000 1.237 21 G CA -0.746 44.354 45.100 -0.000 0.000 0.946 21 G HN 0.451 8.741 8.290 -0.000 0.000 0.522 22 P HA 0.336 4.756 4.420 -0.000 0.000 0.274 22 P C -2.392 174.908 177.300 -0.000 0.000 1.256 22 P CA -1.016 62.084 63.100 -0.000 0.000 0.795 22 P CB -0.332 31.368 31.700 -0.000 0.000 1.038 23 P HA 0.213 4.633 4.420 -0.000 0.000 0.269 23 P C 0.501 177.801 177.300 -0.000 0.000 1.215 23 P CA 0.016 63.116 63.100 -0.000 0.000 0.780 23 P CB 0.052 31.752 31.700 -0.000 0.000 0.898 24 G N 2.063 110.863 108.800 -0.000 0.000 2.653 24 G HA2 0.422 4.382 3.960 -0.000 0.000 0.265 24 G HA3 0.422 4.382 3.960 -0.000 0.000 0.265 24 G C -2.128 172.772 174.900 -0.000 0.000 1.237 24 G CA -0.761 44.339 45.100 -0.000 0.000 0.946 24 G HN 0.453 8.743 8.290 -0.000 0.000 0.522 25 P HA 0.360 4.780 4.420 -0.000 0.000 0.276 25 P C -2.489 174.811 177.300 -0.000 0.000 1.252 25 P CA -1.075 62.025 63.100 -0.000 0.000 0.802 25 P CB -0.176 31.524 31.700 -0.000 0.000 1.035 26 P HA 0.203 4.623 4.420 -0.000 0.000 0.269 26 P C 0.589 177.889 177.300 -0.000 0.000 1.209 26 P CA 0.045 63.145 63.100 -0.000 0.000 0.776 26 P CB 0.039 31.739 31.700 -0.000 0.000 0.876 27 G N 2.640 111.440 108.800 -0.000 0.000 2.712 27 G HA2 0.302 4.262 3.960 -0.000 0.000 0.258 27 G HA3 0.302 4.262 3.960 -0.000 0.000 0.258 27 G C -2.014 172.886 174.900 -0.000 0.000 1.241 27 G CA -0.729 44.371 45.100 -0.000 0.000 0.923 27 G HN 0.454 8.744 8.290 -0.000 0.000 0.548 28 P HA 0.286 4.706 4.420 -0.000 0.000 0.272 28 P C -1.946 175.354 177.300 -0.000 0.000 1.230 28 P CA -0.870 62.230 63.100 -0.000 0.000 0.788 28 P CB -0.392 31.308 31.700 -0.000 0.000 0.949 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