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 1f93_1_G DATA FIRST_RESID 4 DATA SEQUENCE KLSQLQTELL AALLESGLSK EALIQAL 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 4 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 4 K C 0.000 176.600 176.600 -0.000 0.000 0.988 4 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 4 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 5 L N 1.376 122.599 121.223 -0.000 0.000 2.470 5 L HA 0.548 4.888 4.340 -0.000 0.000 0.243 5 L C 1.458 178.328 176.870 -0.000 0.000 1.227 5 L CA -0.043 54.797 54.840 -0.000 0.000 0.824 5 L CB 1.058 43.117 42.059 -0.000 0.000 1.175 5 L HN 1.058 9.288 8.230 -0.000 0.000 0.503 6 S N -1.199 114.501 115.700 -0.000 0.000 2.713 6 S HA 0.238 4.708 4.470 -0.000 0.000 0.296 6 S C 0.515 175.115 174.600 -0.000 0.000 1.114 6 S CA -0.751 57.450 58.200 -0.000 0.000 0.997 6 S CB 1.289 64.490 63.200 -0.000 0.000 1.249 6 S HN 0.538 8.848 8.310 -0.000 0.000 0.534 7 Q N -0.590 119.210 119.800 -0.000 0.000 2.137 7 Q HA 0.092 4.432 4.340 -0.000 0.000 0.198 7 Q C 1.909 177.909 176.000 -0.000 0.000 0.960 7 Q CA 0.868 56.671 55.803 -0.000 0.000 0.847 7 Q CB -0.708 28.030 28.738 -0.000 0.000 0.915 7 Q HN 0.665 8.935 8.270 -0.000 0.000 0.448 8 L N 0.764 121.987 121.223 -0.000 0.000 2.162 8 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 8 L C 2.025 178.895 176.870 -0.000 0.000 1.086 8 L CA 1.511 56.351 54.840 -0.000 0.000 0.778 8 L CB -0.341 41.718 42.059 -0.000 0.000 0.928 8 L HN 0.085 8.315 8.230 -0.000 0.000 0.446 9 Q N -1.064 118.736 119.800 -0.000 0.000 2.226 9 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 9 Q C 1.794 177.794 176.000 -0.000 0.000 0.975 9 Q CA 1.909 57.712 55.803 -0.000 0.000 0.866 9 Q CB -0.207 28.531 28.738 -0.000 0.000 0.915 9 Q HN 0.540 8.810 8.270 -0.000 0.000 0.440 10 T N 0.816 115.370 114.554 -0.000 0.000 2.812 10 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 10 T C 1.506 176.206 174.700 -0.000 0.000 1.042 10 T CA 0.827 62.928 62.100 -0.000 0.000 1.140 10 T CB -0.043 68.825 68.868 -0.000 0.000 0.870 10 T HN 0.224 8.464 8.240 -0.000 0.000 0.445 11 E N 1.429 121.629 120.200 -0.000 0.000 2.058 11 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 11 E C 2.350 178.950 176.600 -0.000 0.000 0.997 11 E CA 0.923 57.323 56.400 -0.000 0.000 0.801 11 E CB -0.543 29.157 29.700 -0.000 0.000 0.746 11 E HN 0.463 8.823 8.360 -0.000 0.000 0.450 12 L N 0.340 121.563 121.223 -0.000 0.000 2.079 12 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 12 L C 2.640 179.510 176.870 -0.000 0.000 1.081 12 L CA 0.686 55.526 54.840 -0.000 0.000 0.752 12 L CB -0.484 41.575 42.059 -0.000 0.000 0.896 12 L HN 0.134 8.364 8.230 -0.000 0.000 0.433 13 L N -0.006 121.217 121.223 -0.000 0.000 2.044 13 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 13 L C 2.660 179.530 176.870 -0.000 0.000 1.075 13 L CA 1.895 56.735 54.840 -0.000 0.000 0.747 13 L CB -0.766 41.293 42.059 -0.000 0.000 0.903 13 L HN 0.123 8.353 8.230 -0.000 0.000 0.435 14 A N -0.036 122.784 122.820 -0.000 0.000 1.849 14 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 14 A C 2.464 180.048 177.584 -0.000 0.000 1.202 14 A CA 2.570 54.607 52.037 -0.000 0.000 0.629 14 A CB -1.548 17.452 19.000 -0.000 0.000 0.834 14 A HN 0.584 8.734 8.150 -0.000 0.000 0.447 15 A N -1.212 121.608 122.820 -0.000 0.000 1.986 15 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 15 A C 2.098 179.682 177.584 -0.000 0.000 1.171 15 A CA 1.919 53.956 52.037 -0.000 0.000 0.640 15 A CB -0.594 18.406 19.000 -0.000 0.000 0.811 15 A HN 0.649 8.799 8.150 -0.000 0.000 0.451 16 L N -0.693 120.530 121.223 -0.000 0.000 2.141 16 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 16 L C 2.204 179.074 176.870 -0.000 0.000 1.094 16 L CA 1.437 56.277 54.840 -0.000 0.000 0.763 16 L CB -0.395 41.664 42.059 -0.000 0.000 0.908 16 L HN 0.429 8.659 8.230 -0.000 0.000 0.437 17 L N -1.334 119.889 121.223 -0.000 0.000 2.084 17 L HA -0.090 4.250 4.340 -0.000 0.000 0.202 17 L C 2.238 179.108 176.870 -0.000 0.000 1.074 17 L CA 0.799 55.639 54.840 -0.000 0.000 0.757 17 L CB -0.550 41.509 42.059 -0.000 0.000 0.918 17 L HN 0.180 8.410 8.230 -0.000 0.000 0.444 18 E N 0.308 120.508 120.200 -0.000 0.000 2.393 18 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 18 E C 1.818 178.418 176.600 -0.000 0.000 1.025 18 E CA 1.261 57.661 56.400 -0.000 0.000 0.856 18 E CB -0.161 29.539 29.700 -0.000 0.000 0.771 18 E HN 0.495 8.855 8.360 -0.000 0.000 0.526 19 S N -0.320 115.380 115.700 -0.000 0.000 2.650 19 S HA 0.174 4.644 4.470 -0.000 0.000 0.219 19 S C 1.250 175.850 174.600 -0.000 0.000 0.960 19 S CA 0.118 58.318 58.200 -0.000 0.000 0.925 19 S CB 0.271 63.471 63.200 -0.000 0.000 0.775 19 S HN 0.324 8.634 8.310 -0.000 0.000 0.525 20 G N 0.491 109.291 108.800 -0.000 0.000 2.325 20 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.248 20 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.248 20 G C -0.664 174.236 174.900 -0.000 0.000 1.108 20 G CA -0.013 45.087 45.100 -0.000 0.000 0.881 20 G HN 0.693 8.983 8.290 -0.000 0.000 0.494 21 L N 1.862 123.085 121.223 -0.000 0.000 2.415 21 L HA 0.716 5.056 4.340 -0.000 0.000 0.268 21 L C 0.705 177.575 176.870 -0.000 0.000 0.984 21 L CA -0.310 54.530 54.840 -0.000 0.000 0.853 21 L CB 1.581 43.640 42.059 -0.000 0.000 1.215 21 L HN 0.682 8.912 8.230 -0.000 0.000 0.419 22 S N 2.942 118.642 115.700 -0.000 0.000 2.549 22 S HA 0.153 4.623 4.470 -0.000 0.000 0.286 22 S C 1.094 175.694 174.600 -0.000 0.000 1.314 22 S CA -0.348 57.852 58.200 -0.000 0.000 1.062 22 S CB 0.716 63.916 63.200 -0.000 0.000 0.865 22 S HN 0.723 9.033 8.310 -0.000 0.000 0.498 23 K N 1.569 121.969 120.400 -0.000 0.000 2.113 23 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 23 K C 1.910 178.510 176.600 -0.000 0.000 1.047 23 K CA 1.713 58.000 56.287 -0.000 0.000 0.928 23 K CB -0.181 32.319 32.500 -0.000 0.000 0.716 23 K HN 0.640 8.890 8.250 -0.000 0.000 0.446 24 E N 0.945 121.145 120.200 -0.000 0.000 2.005 24 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 24 E C 2.194 178.794 176.600 -0.000 0.000 1.010 24 E CA 1.529 57.929 56.400 -0.000 0.000 0.825 24 E CB -0.619 29.081 29.700 -0.000 0.000 0.769 24 E HN 0.339 8.699 8.360 -0.000 0.000 0.456 25 A N 1.061 123.881 122.820 -0.000 0.000 2.084 25 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 25 A C 2.193 179.777 177.584 -0.000 0.000 1.161 25 A CA 1.343 53.380 52.037 -0.000 0.000 0.653 25 A CB -0.484 18.516 19.000 -0.000 0.000 0.802 25 A HN 0.198 8.348 8.150 -0.000 0.000 0.457 26 L N -0.285 120.938 121.223 -0.000 0.000 2.034 26 L HA 0.056 4.396 4.340 -0.000 0.000 0.203 26 L C 2.252 179.122 176.870 -0.000 0.000 1.074 26 L CA 1.587 56.427 54.840 -0.000 0.000 0.748 26 L CB -0.480 41.579 42.059 -0.000 0.000 0.905 26 L HN 0.413 8.643 8.230 -0.000 0.000 0.439 27 I N -0.582 119.988 120.570 -0.000 0.000 2.335 27 I HA -0.331 3.839 4.170 -0.000 0.000 0.251 27 I C 2.535 178.652 176.117 -0.000 0.000 1.129 27 I CA 1.473 62.773 61.300 -0.000 0.000 1.402 27 I CB -0.403 37.597 38.000 -0.000 0.000 1.069 27 I HN 0.519 8.729 8.210 -0.000 0.000 0.424 28 Q N 1.414 121.214 119.800 -0.000 0.000 1.993 28 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 28 Q C 2.408 178.408 176.000 -0.000 0.000 0.984 28 Q CA 2.142 57.945 55.803 -0.000 0.000 0.837 28 Q CB -0.182 28.556 28.738 -0.000 0.000 0.902 28 Q HN 0.502 8.772 8.270 -0.000 0.000 0.423 29 A N 0.727 123.547 122.820 -0.000 0.000 1.978 29 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 29 A C 1.268 178.852 177.584 -0.000 0.000 1.170 29 A CA 0.737 52.774 52.037 -0.000 0.000 0.636 29 A CB -0.596 18.404 19.000 -0.000 0.000 0.810 29 A HN 0.446 8.596 8.150 -0.000 0.000 0.448 30 L N 0.000 121.223 121.223 -0.000 0.000 2.949 30 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 30 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 30 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 30 L HN 0.000 8.230 8.230 -0.000 0.000 0.502