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 1ds5_1_F DATA FIRST_RESID 186 DATA SEQUENCE RLYGFKIHPM AYQLQLQA 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 186 R HA 0.000 nan 4.340 nan 0.000 0.208 186 R C 0.000 176.352 176.300 0.086 0.000 0.893 186 R CA 0.000 56.131 56.100 0.052 0.000 0.921 186 R CB 0.000 30.338 30.300 0.063 0.000 0.687 187 L N 2.861 124.118 121.223 0.057 0.000 3.272 187 L HA -0.093 4.247 4.340 -0.000 0.000 0.312 187 L C -0.698 176.243 176.870 0.117 0.000 1.180 187 L CA 0.969 55.843 54.840 0.058 0.000 1.192 187 L CB -1.184 40.887 42.059 0.021 0.000 1.558 187 L HN 0.270 nan 8.230 nan 0.000 0.409 188 Y N 3.989 124.278 120.300 -0.019 0.000 2.528 188 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 188 Y C 0.258 176.146 175.900 -0.021 0.000 1.093 188 Y CA -0.898 57.197 58.100 -0.008 0.000 1.134 188 Y CB 1.866 40.330 38.460 0.005 0.000 1.253 188 Y HN 0.674 nan 8.280 nan 0.000 0.478 189 G N 2.644 111.538 108.800 0.157 0.000 2.329 189 G HA2 0.372 4.332 3.960 -0.000 0.000 0.308 189 G HA3 0.372 4.332 3.960 -0.000 0.000 0.308 189 G C -1.600 173.389 174.900 0.148 0.000 1.587 189 G CA -0.681 44.389 45.100 -0.049 0.000 0.978 189 G HN 0.903 nan 8.290 nan 0.000 0.685 190 F N -0.343 119.519 119.950 -0.146 0.000 2.616 190 F HA -0.107 4.420 4.527 -0.000 0.000 0.399 190 F C 0.202 175.817 175.800 -0.309 0.000 1.110 190 F CA 0.682 58.483 58.000 -0.333 0.000 1.278 190 F CB -1.035 37.714 39.000 -0.418 0.000 1.799 190 F HN 0.687 nan 8.300 nan 0.000 0.784 191 K N 1.793 122.279 120.400 0.143 0.000 2.581 191 K HA 0.631 4.951 4.320 -0.000 0.000 0.249 191 K C -0.571 176.255 176.600 0.377 0.000 0.966 191 K CA -0.767 55.713 56.287 0.323 0.000 0.811 191 K CB 2.862 35.539 32.500 0.295 0.000 1.223 191 K HN 0.280 nan 8.250 nan 0.000 0.438 192 I N 4.076 124.870 120.570 0.373 0.000 2.440 192 I HA 0.163 4.333 4.170 -0.000 0.000 0.294 192 I C 0.907 177.071 176.117 0.078 0.000 0.995 192 I CA 0.269 61.589 61.300 0.033 0.000 1.306 192 I CB 0.347 38.193 38.000 -0.258 0.000 1.407 192 I HN 0.775 nan 8.210 nan 0.000 0.501 193 H N 4.944 124.044 119.070 0.050 0.000 1.452 193 H HA -0.223 4.333 4.556 -0.000 0.000 0.090 193 H C -1.705 173.663 175.328 0.067 0.000 0.987 193 H CA 2.480 58.553 56.048 0.041 0.000 1.901 193 H CB -2.422 27.347 29.762 0.012 0.000 2.257 193 H HN 0.605 nan 8.280 nan 0.000 0.961 194 P HA 0.232 nan 4.420 nan 0.000 0.342 194 P C 0.132 177.509 177.300 0.129 0.000 1.328 194 P CA 0.274 63.458 63.100 0.140 0.000 1.283 194 P CB 0.768 32.524 31.700 0.094 0.000 1.646 195 M N 0.416 120.104 119.600 0.147 0.000 2.235 195 M HA 0.569 5.048 4.480 -0.000 0.000 0.351 195 M C 0.586 177.018 176.300 0.220 0.000 1.178 195 M CA -0.687 54.702 55.300 0.147 0.000 1.143 195 M CB 1.031 33.702 32.600 0.117 0.000 1.530 195 M HN -0.173 nan 8.290 nan 0.000 0.461 196 A N 2.847 125.768 122.820 0.168 0.000 2.386 196 A HA 0.520 4.840 4.320 -0.000 0.000 0.248 196 A C -0.915 176.797 177.584 0.214 0.000 1.082 196 A CA -0.178 51.956 52.037 0.160 0.000 0.789 196 A CB 0.027 19.098 19.000 0.119 0.000 1.025 196 A HN 0.835 nan 8.150 nan 0.000 0.490 197 Y N -1.397 118.944 120.300 0.068 0.000 2.534 197 Y HA 0.539 5.089 4.550 -0.000 0.000 0.345 197 Y C 0.599 176.515 175.900 0.026 0.000 1.031 197 Y CA -0.888 57.210 58.100 -0.003 0.000 1.022 197 Y CB 1.133 39.535 38.460 -0.097 0.000 1.292 197 Y HN 0.751 nan 8.280 nan 0.000 0.459 198 Q N 2.549 122.444 119.800 0.159 0.000 2.063 198 Q HA 0.415 4.755 4.340 -0.000 0.000 0.194 198 Q C -0.486 175.641 176.000 0.210 0.000 0.974 198 Q CA 0.598 56.512 55.803 0.185 0.000 0.827 198 Q CB 0.622 29.448 28.738 0.147 0.000 0.902 198 Q HN 0.702 nan 8.270 nan 0.000 0.462 199 L N -0.090 121.221 121.223 0.146 0.000 2.491 199 L HA 0.351 4.691 4.340 -0.000 0.000 0.254 199 L C -1.300 175.614 176.870 0.072 0.000 1.048 199 L CA -1.451 53.459 54.840 0.117 0.000 0.855 199 L CB 2.053 44.172 42.059 0.101 0.000 1.466 199 L HN 0.008 nan 8.230 nan 0.000 0.409 200 Q N 1.334 121.168 119.800 0.057 0.000 3.027 200 Q HA 0.429 4.769 4.340 -0.000 0.000 0.260 200 Q C -1.009 175.008 176.000 0.028 0.000 1.379 200 Q CA 0.134 55.956 55.803 0.030 0.000 1.038 200 Q CB -0.218 28.537 28.738 0.028 0.000 1.578 200 Q HN 0.348 nan 8.270 nan 0.000 0.571 201 L N 3.363 124.603 121.223 0.028 0.000 2.375 201 L HA 0.104 4.444 4.340 -0.000 0.000 0.276 201 L C -0.014 176.864 176.870 0.012 0.000 1.162 201 L CA 0.088 54.942 54.840 0.024 0.000 0.991 201 L CB 0.026 42.101 42.059 0.027 0.000 1.315 201 L HN 0.474 nan 8.230 nan 0.000 0.431 202 Q N 3.387 123.193 119.800 0.010 0.000 2.372 202 Q HA 0.846 5.186 4.340 -0.000 0.000 0.259 202 Q C -0.325 175.677 176.000 0.003 0.000 0.993 202 Q CA -0.686 55.120 55.803 0.004 0.000 0.854 202 Q CB 2.236 30.975 28.738 0.002 0.000 1.231 202 Q HN 0.549 nan 8.270 nan 0.000 0.462 203 A N 0.000 122.821 122.820 0.001 0.000 0.000 203 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 203 A CA 0.000 52.038 52.037 0.001 0.000 0.000 203 A CB 0.000 19.002 19.000 0.003 0.000 0.000 203 A HN 0.000 nan 8.150 nan 0.000 0.000