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 2klw_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKGPKGPKGP KGPKGPKGPK GPKGPKGPKG 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 K N -0.181 120.219 120.400 -0.000 0.000 2.466 3 K HA 0.743 5.063 4.320 -0.000 0.000 0.260 3 K C -1.103 175.498 176.600 -0.000 0.000 1.011 3 K CA -0.484 55.803 56.287 -0.000 0.000 0.871 3 K CB 2.575 35.075 32.500 -0.000 0.000 1.404 3 K HN 0.055 8.305 8.250 -0.000 0.000 0.450 4 G N 0.245 109.045 108.800 -0.000 0.000 2.788 4 G HA2 0.206 4.166 3.960 -0.000 0.000 0.293 4 G HA3 0.206 4.166 3.960 -0.000 0.000 0.293 4 G C -2.785 172.115 174.900 -0.000 0.000 1.392 4 G CA -0.354 44.745 45.100 -0.000 0.000 0.810 4 G HN 0.044 8.334 8.290 -0.000 0.000 0.508 5 P HA 0.062 4.482 4.420 -0.000 0.000 0.271 5 P C -0.544 176.756 177.300 -0.000 0.000 1.226 5 P CA -0.453 62.647 63.100 -0.000 0.000 0.765 5 P CB 0.648 32.348 31.700 -0.000 0.000 0.835 6 K N 3.713 124.113 120.400 -0.000 0.000 2.485 6 K HA -0.112 4.208 4.320 -0.000 0.000 0.277 6 K C 0.843 177.443 176.600 -0.000 0.000 0.990 6 K CA 0.116 56.403 56.287 -0.000 0.000 0.994 6 K CB 0.539 33.039 32.500 -0.000 0.000 0.906 6 K HN 0.053 8.303 8.250 -0.000 0.000 0.488 7 G N 2.334 111.134 108.800 -0.000 0.000 2.606 7 G HA2 0.089 4.049 3.960 -0.000 0.000 0.252 7 G HA3 0.089 4.049 3.960 -0.000 0.000 0.252 7 G C -1.509 173.391 174.900 -0.000 0.000 1.206 7 G CA -1.162 43.938 45.100 -0.000 0.000 0.861 7 G HN 0.145 8.435 8.290 -0.000 0.000 0.561 8 P HA 0.096 4.516 4.420 -0.000 0.000 0.276 8 P C -0.933 176.367 177.300 -0.000 0.000 1.244 8 P CA -0.696 62.404 63.100 -0.000 0.000 0.801 8 P CB 1.017 32.717 31.700 -0.000 0.000 1.006 9 K N 1.251 121.651 120.400 -0.000 0.000 2.436 9 K HA -0.074 4.246 4.320 -0.000 0.000 0.275 9 K C 0.856 177.456 176.600 -0.000 0.000 0.999 9 K CA -0.053 56.234 56.287 -0.000 0.000 0.980 9 K CB 0.484 32.984 32.500 -0.000 0.000 0.919 9 K HN 0.064 8.314 8.250 -0.000 0.000 0.484 10 G N 2.510 111.310 108.800 -0.000 0.000 2.606 10 G HA2 0.137 4.097 3.960 -0.000 0.000 0.252 10 G HA3 0.137 4.097 3.960 -0.000 0.000 0.252 10 G C -1.596 173.304 174.900 -0.000 0.000 1.206 10 G CA -1.178 43.922 45.100 -0.000 0.000 0.861 10 G HN 0.146 8.436 8.290 -0.000 0.000 0.561 11 P HA 0.092 4.512 4.420 -0.000 0.000 0.276 11 P C -0.870 176.430 177.300 -0.000 0.000 1.244 11 P CA -0.700 62.400 63.100 -0.000 0.000 0.801 11 P CB 1.073 32.773 31.700 -0.000 0.000 1.006 12 K N 1.180 121.580 120.400 -0.000 0.000 2.485 12 K HA -0.120 4.200 4.320 -0.000 0.000 0.277 12 K C 0.989 177.589 176.600 -0.000 0.000 0.990 12 K CA -0.015 56.272 56.287 -0.000 0.000 0.994 12 K CB 0.507 33.007 32.500 -0.000 0.000 0.906 12 K HN 0.064 8.314 8.250 -0.000 0.000 0.488 13 G N 2.493 111.293 108.800 -0.000 0.000 2.651 13 G HA2 0.095 4.055 3.960 -0.000 0.000 0.260 13 G HA3 0.095 4.055 3.960 -0.000 0.000 0.260 13 G C -1.561 173.339 174.900 -0.000 0.000 1.216 13 G CA -1.143 43.957 45.100 -0.000 0.000 0.913 13 G HN 0.131 8.421 8.290 -0.000 0.000 0.535 14 P HA 0.088 4.508 4.420 -0.000 0.000 0.277 14 P C -0.954 176.346 177.300 -0.000 0.000 1.240 14 P CA -0.649 62.451 63.100 -0.000 0.000 0.798 14 P CB 1.026 32.726 31.700 -0.000 0.000 0.979 15 K N 1.914 122.314 120.400 -0.000 0.000 2.489 15 K HA -0.115 4.205 4.320 -0.000 0.000 0.278 15 K C 0.915 177.515 176.600 -0.000 0.000 1.000 15 K CA -0.009 56.278 56.287 -0.000 0.000 1.012 15 K CB 0.504 33.004 32.500 -0.000 0.000 0.903 15 K HN 0.064 8.314 8.250 -0.000 0.000 0.485 16 G N 2.772 111.572 108.800 -0.000 0.000 2.636 16 G HA2 0.080 4.040 3.960 -0.000 0.000 0.246 16 G HA3 0.080 4.040 3.960 -0.000 0.000 0.246 16 G C -1.577 173.323 174.900 -0.000 0.000 1.216 16 G CA -1.148 43.952 45.100 -0.000 0.000 0.854 16 G HN 0.150 8.440 8.290 -0.000 0.000 0.572 17 P HA 0.089 4.509 4.420 -0.000 0.000 0.277 17 P C -0.928 176.372 177.300 -0.000 0.000 1.240 17 P CA -0.652 62.448 63.100 -0.000 0.000 0.798 17 P CB 1.046 32.745 31.700 -0.000 0.000 0.979 18 K N 1.682 122.082 120.400 -0.000 0.000 2.414 18 K HA -0.094 4.226 4.320 -0.000 0.000 0.272 18 K C 0.901 177.501 176.600 -0.000 0.000 0.993 18 K CA -0.024 56.263 56.287 -0.000 0.000 0.964 18 K CB 0.545 33.045 32.500 -0.000 0.000 0.925 18 K HN 0.050 8.300 8.250 -0.000 0.000 0.487 19 G N 1.904 110.704 108.800 -0.000 0.000 2.634 19 G HA2 0.136 4.096 3.960 -0.000 0.000 0.255 19 G HA3 0.136 4.096 3.960 -0.000 0.000 0.255 19 G C -1.576 173.324 174.900 -0.000 0.000 1.205 19 G CA -1.153 43.947 45.100 -0.000 0.000 0.884 19 G HN 0.140 8.430 8.290 -0.000 0.000 0.549 20 P HA 0.111 4.531 4.420 -0.000 0.000 0.276 20 P C -0.901 176.399 177.300 -0.000 0.000 1.244 20 P CA -0.714 62.386 63.100 -0.000 0.000 0.801 20 P CB 1.077 32.777 31.700 -0.000 0.000 1.006 21 K N 1.172 121.572 120.400 -0.000 0.000 2.485 21 K HA -0.113 4.207 4.320 -0.000 0.000 0.277 21 K C 0.943 177.543 176.600 -0.000 0.000 0.990 21 K CA -0.004 56.283 56.287 -0.000 0.000 0.994 21 K CB 0.505 33.005 32.500 -0.000 0.000 0.906 21 K HN 0.067 8.317 8.250 -0.000 0.000 0.488 22 G N 2.532 111.332 108.800 -0.000 0.000 2.634 22 G HA2 0.101 4.061 3.960 -0.000 0.000 0.255 22 G HA3 0.101 4.061 3.960 -0.000 0.000 0.255 22 G C -1.617 173.283 174.900 -0.000 0.000 1.205 22 G CA -1.149 43.951 45.100 -0.000 0.000 0.884 22 G HN 0.144 8.434 8.290 -0.000 0.000 0.549 23 P HA 0.091 4.511 4.420 -0.000 0.000 0.276 23 P C -0.894 176.406 177.300 -0.000 0.000 1.244 23 P CA -0.698 62.402 63.100 -0.000 0.000 0.801 23 P CB 1.035 32.735 31.700 -0.000 0.000 1.006 24 K N 1.106 121.506 120.400 -0.000 0.000 2.485 24 K HA -0.123 4.197 4.320 -0.000 0.000 0.277 24 K C 0.843 177.443 176.600 -0.000 0.000 0.990 24 K CA 0.081 56.368 56.287 -0.000 0.000 0.994 24 K CB 0.476 32.976 32.500 -0.000 0.000 0.906 24 K HN 0.053 8.303 8.250 -0.000 0.000 0.488 25 G N 2.382 111.182 108.800 -0.000 0.000 2.599 25 G HA2 0.155 4.115 3.960 -0.000 0.000 0.264 25 G HA3 0.155 4.115 3.960 -0.000 0.000 0.264 25 G C -1.594 173.306 174.900 -0.000 0.000 1.200 25 G CA -1.186 43.914 45.100 -0.000 0.000 0.896 25 G HN 0.144 8.434 8.290 -0.000 0.000 0.536 26 P HA 0.099 4.519 4.420 -0.000 0.000 0.276 26 P C -0.939 176.361 177.300 -0.000 0.000 1.244 26 P CA -0.701 62.399 63.100 -0.000 0.000 0.801 26 P CB 1.124 32.824 31.700 -0.000 0.000 1.006 27 K N 1.110 121.510 120.400 -0.000 0.000 2.485 27 K HA -0.125 4.195 4.320 -0.000 0.000 0.277 27 K C 0.983 177.583 176.600 -0.000 0.000 0.990 27 K CA -0.083 56.204 56.287 -0.000 0.000 0.994 27 K CB 0.550 33.050 32.500 -0.000 0.000 0.906 27 K HN 0.045 8.295 8.250 -0.000 0.000 0.488 28 G N 3.956 112.756 108.800 -0.000 0.000 2.636 28 G HA2 0.041 4.001 3.960 -0.000 0.000 0.246 28 G HA3 0.041 4.001 3.960 -0.000 0.000 0.246 28 G C -1.646 173.254 174.900 -0.000 0.000 1.216 28 G CA -0.988 44.112 45.100 -0.000 0.000 0.854 28 G HN 0.158 8.448 8.290 -0.000 0.000 0.572 29 P HA 0.140 4.560 4.420 -0.000 0.000 0.274 29 P C -1.290 176.010 177.300 -0.000 0.000 1.237 29 P CA -0.308 62.792 63.100 -0.000 0.000 0.793 29 P CB 0.746 32.446 31.700 -0.000 0.000 0.977 30 K N -1.314 119.086 120.400 -0.000 0.000 2.548 30 K HA 0.618 4.938 4.320 -0.000 0.000 0.282 30 K C -0.354 176.246 176.600 -0.000 0.000 1.006 30 K CA -0.565 55.722 56.287 -0.000 0.000 0.892 30 K CB 1.399 33.899 32.500 -0.000 0.000 1.499 30 K HN 0.676 8.926 8.250 -0.000 0.000 0.433 31 G N 0.000 108.800 108.800 -0.000 0.000 5.446 31 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 31 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 31 G HN 0.000 8.290 8.290 -0.000 0.000 0.925