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 3fks_1_1 DATA FIRST_RESID 8 DATA SEQUENCE ISYAAYLNVA AQAIRXXXXX XXXXXXVLNR SQTDAF 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 8 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 8 I C 0.000 176.117 176.117 -0.000 0.000 1.063 8 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 8 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 9 S N -0.997 114.703 115.700 -0.000 0.000 3.583 9 S HA 0.420 4.890 4.470 -0.000 0.000 0.629 9 S C 0.957 175.557 174.600 -0.000 0.000 2.549 9 S CA 2.473 60.673 58.200 -0.000 0.000 3.665 9 S CB -1.788 61.412 63.200 -0.000 0.000 0.265 9 S HN 2.838 11.148 8.310 -0.000 0.000 1.206 10 Y N -1.171 119.129 120.300 -0.000 0.000 2.332 10 Y HA 0.899 5.449 4.550 -0.000 0.000 0.325 10 Y C 0.481 176.381 175.900 -0.000 0.000 1.054 10 Y CA 0.668 58.768 58.100 -0.000 0.000 1.119 10 Y CB 0.704 39.164 38.460 -0.000 0.000 1.168 10 Y HN 2.485 10.765 8.280 -0.000 0.000 0.439 11 A N 1.184 124.004 122.820 -0.000 0.000 1.475 11 A HA 0.535 4.855 4.320 -0.000 0.000 0.201 11 A C 1.922 179.506 177.584 -0.000 0.000 1.981 11 A CA 2.103 54.140 52.037 -0.000 0.000 1.612 11 A CB -1.143 17.857 19.000 -0.000 0.000 1.532 11 A HN 2.803 10.953 8.150 -0.000 0.000 0.294 12 A N -2.279 120.541 122.820 -0.000 0.000 3.925 12 A HA -0.348 3.972 4.320 -0.000 0.000 0.247 12 A C 2.818 180.402 177.584 -0.000 0.000 0.630 12 A CA 3.420 55.457 52.037 -0.000 0.000 1.174 12 A CB -2.771 16.229 19.000 -0.000 0.000 1.222 12 A HN 2.262 10.412 8.150 -0.000 0.000 0.676 13 Y N -1.540 118.760 120.300 -0.000 0.000 2.207 13 Y HA 0.446 4.996 4.550 -0.000 0.000 0.287 13 Y C 3.166 179.066 175.900 -0.000 0.000 1.156 13 Y CA 3.237 61.337 58.100 -0.000 0.000 1.182 13 Y CB -1.349 37.111 38.460 -0.000 0.000 0.979 13 Y HN 2.568 10.848 8.280 -0.000 0.000 0.521 14 L N -0.920 120.303 121.223 -0.000 0.000 3.601 14 L HA -0.200 4.140 4.340 -0.000 0.000 0.469 14 L C 1.087 177.957 176.870 -0.000 0.000 1.294 14 L CA 1.708 56.548 54.840 -0.000 0.000 0.829 14 L CB -3.532 38.526 42.059 -0.000 0.000 1.628 14 L HN 1.712 9.943 8.230 -0.000 0.000 0.868 15 N N -1.155 117.545 118.700 -0.000 0.000 2.188 15 N HA 0.378 5.118 4.740 -0.000 0.000 0.184 15 N C 2.284 177.794 175.510 -0.000 0.000 1.018 15 N CA 2.514 55.564 53.050 -0.000 0.000 0.858 15 N CB -0.150 38.337 38.487 -0.000 0.000 0.989 15 N HN 2.401 10.781 8.380 -0.000 0.000 0.426 16 V N -0.817 119.097 119.914 -0.000 0.000 3.620 16 V HA 0.679 4.799 4.120 -0.000 0.000 0.286 16 V C 2.407 178.501 176.094 -0.000 0.000 1.288 16 V CA 1.296 63.596 62.300 -0.000 0.000 1.178 16 V CB -1.154 30.669 31.823 -0.000 0.000 0.986 16 V HN 0.689 8.879 8.190 -0.000 0.000 0.431 17 A N 0.270 123.090 122.820 -0.000 0.000 1.969 17 A HA 0.382 4.702 4.320 -0.000 0.000 0.218 17 A C 1.753 179.337 177.584 -0.000 0.000 1.169 17 A CA 1.731 53.767 52.037 -0.000 0.000 0.635 17 A CB -0.089 18.911 19.000 -0.000 0.000 0.810 17 A HN 1.631 9.781 8.150 -0.000 0.000 0.445 18 A N -2.146 120.674 122.820 -0.000 0.000 2.992 18 A HA 0.581 4.901 4.320 -0.000 0.000 0.263 18 A C 0.739 178.323 177.584 -0.000 0.000 0.928 18 A CA 0.815 52.852 52.037 -0.000 0.000 1.061 18 A CB -0.361 18.639 19.000 -0.000 0.000 1.173 18 A HN 0.657 8.807 8.150 -0.000 0.000 0.482 19 Q N -0.623 119.177 119.800 -0.000 0.000 2.219 19 Q HA 0.708 5.048 4.340 -0.000 0.000 0.209 19 Q C 0.510 176.510 176.000 -0.000 0.000 0.854 19 Q CA 0.658 56.462 55.803 -0.000 0.000 0.960 19 Q CB 0.199 28.937 28.738 -0.000 0.000 1.116 19 Q HN 1.559 9.829 8.270 -0.000 0.000 0.500 20 A N -0.218 122.602 122.820 -0.000 0.000 2.303 20 A HA 0.874 5.194 4.320 -0.000 0.000 0.320 20 A C -0.204 177.380 177.584 -0.000 0.000 1.192 20 A CA 0.194 52.231 52.037 -0.000 0.000 0.821 20 A CB 0.534 19.534 19.000 -0.000 0.000 1.188 20 A HN 1.418 9.568 8.150 -0.000 0.000 0.492 21 I N 0.328 120.898 120.570 -0.000 0.000 2.689 21 I HA 0.956 5.126 4.170 -0.000 0.000 0.299 21 I C 0.376 176.493 176.117 -0.000 0.000 1.059 21 I CA -0.615 60.685 61.300 -0.000 0.000 1.055 21 I CB 0.695 38.695 38.000 -0.000 0.000 1.243 21 I HN 1.371 9.581 8.210 -0.000 0.000 0.425 35 L N -1.376 119.847 121.223 -0.000 0.000 2.746 35 L HA 0.943 5.283 4.340 -0.000 0.000 0.230 35 L C 0.729 177.599 176.870 -0.000 0.000 1.034 35 L CA 2.180 57.020 54.840 -0.000 0.000 0.922 35 L CB -0.616 41.443 42.059 -0.000 0.000 1.496 35 L HN 2.000 10.230 8.230 -0.000 0.000 0.498 36 N N -1.844 116.856 118.700 -0.000 0.000 2.504 36 N HA 0.758 5.498 4.740 -0.000 0.000 0.268 36 N C 0.229 175.739 175.510 -0.000 0.000 1.184 36 N CA 0.934 53.984 53.050 -0.000 0.000 0.875 36 N CB 1.422 39.909 38.487 -0.000 0.000 1.630 36 N HN 1.085 9.465 8.380 -0.000 0.000 0.486 37 R N -0.447 120.053 120.500 -0.000 0.000 2.573 37 R HA 0.802 5.142 4.340 -0.000 0.000 0.224 37 R C 1.297 177.597 176.300 -0.000 0.000 0.904 37 R CA 1.451 57.551 56.100 -0.000 0.000 0.995 37 R CB -0.749 29.551 30.300 -0.000 0.000 1.430 37 R HN 1.835 10.105 8.270 -0.000 0.000 0.631 38 S N 0.641 116.341 115.700 -0.000 0.000 2.452 38 S HA 0.568 5.038 4.470 -0.000 0.000 0.284 38 S C 0.336 174.936 174.600 -0.000 0.000 1.171 38 S CA 0.302 58.502 58.200 -0.000 0.000 1.064 38 S CB 0.526 63.726 63.200 -0.000 0.000 0.967 38 S HN 1.300 9.610 8.310 -0.000 0.000 0.484 39 Q N 1.332 121.132 119.800 -0.000 0.000 3.576 39 Q HA 0.636 4.976 4.340 -0.000 0.000 0.249 39 Q C 0.093 176.093 176.000 -0.000 0.000 0.771 39 Q CA -0.064 55.739 55.803 -0.000 0.000 0.897 39 Q CB -0.781 27.957 28.738 -0.000 0.000 1.551 39 Q HN 1.578 9.848 8.270 -0.000 0.000 0.388 40 T N -0.393 114.161 114.554 -0.000 0.000 2.817 40 T HA 0.497 4.847 4.350 -0.000 0.000 0.295 40 T C 0.617 175.317 174.700 -0.000 0.000 0.958 40 T CA 0.779 62.879 62.100 -0.000 0.000 1.157 40 T CB -0.227 68.641 68.868 -0.000 0.000 0.898 40 T HN 0.975 9.215 8.240 -0.000 0.000 0.536 41 D N 1.872 122.272 120.400 -0.000 0.000 2.804 41 D HA 0.600 5.240 4.640 -0.000 0.000 0.308 41 D C 0.669 176.969 176.300 -0.000 0.000 1.371 41 D CA 0.260 54.260 54.000 -0.000 0.000 0.823 41 D CB 0.078 40.877 40.800 -0.000 0.000 1.126 41 D HN 1.014 9.384 8.370 -0.000 0.000 0.467 42 A N 0.182 123.002 122.820 -0.000 0.000 2.805 42 A HA 0.668 4.988 4.320 -0.000 0.000 0.301 42 A C 0.275 177.859 177.584 -0.000 0.000 1.557 42 A CA 0.146 52.183 52.037 -0.000 0.000 1.254 42 A CB -1.371 17.630 19.000 -0.000 0.000 1.114 42 A HN 1.261 9.411 8.150 -0.000 0.000 0.553 43 F N 0.000 119.950 119.950 -0.000 0.000 2.286 43 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 43 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 43 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 43 F HN 0.000 8.300 8.300 -0.000 0.000 0.574