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 1ttl_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKSXGSScSX TSYNccRScN XYTKRcY 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 c HA 0.000 4.593 4.570 0.039 0.000 0.325 1 c C 0.000 174.110 174.090 0.033 0.000 1.270 1 c CA 0.000 56.350 56.329 0.035 0.000 1.963 1 c CB 0.000 42.536 42.510 0.043 0.000 2.134 2 K N -0.360 120.063 120.400 0.037 0.000 2.526 2 K HA 0.596 4.933 4.320 0.029 0.000 0.256 2 K C -0.715 175.910 176.600 0.042 0.000 1.035 2 K CA -1.563 54.744 56.287 0.034 0.000 1.011 2 K CB 1.946 34.463 32.500 0.029 0.000 1.343 2 K HN 0.277 8.553 8.250 0.043 0.000 0.510 6 S N 0.912 116.604 115.700 -0.013 0.000 2.480 6 S HA 0.088 4.553 4.470 -0.008 0.000 0.286 6 S C 0.267 174.853 174.600 -0.024 0.000 1.180 6 S CA -1.352 56.842 58.200 -0.010 0.000 1.075 6 S CB 1.139 64.341 63.200 0.004 0.000 0.996 6 S HN -0.380 7.925 8.310 -0.008 0.000 0.487 7 S N 6.386 122.071 115.700 -0.024 0.000 2.642 7 S HA -0.264 4.327 4.470 -0.042 -0.146 0.308 7 S C -0.032 174.545 174.600 -0.038 0.000 1.255 7 S CA 1.016 59.197 58.200 -0.033 0.000 1.057 7 S CB 0.012 63.198 63.200 -0.024 0.000 0.785 7 S HN 0.190 8.490 8.310 -0.017 0.000 0.500 8 c N 2.039 120.606 118.600 -0.055 0.000 2.891 8 c HA 0.456 5.127 4.570 -0.062 -0.139 0.342 8 c C -0.275 173.768 174.090 -0.078 0.000 1.126 8 c CA -2.016 54.272 56.329 -0.068 0.000 1.322 8 c CB 3.589 46.054 42.510 -0.074 0.000 1.763 8 c HN 0.404 8.598 8.230 -0.061 0.000 0.491 12 S N 1.676 117.117 115.700 -0.431 0.000 2.537 12 S HA -0.216 4.132 4.470 -0.204 0.000 0.240 12 S C -0.916 173.604 174.600 -0.135 0.000 0.981 12 S CA 0.886 58.938 58.200 -0.247 0.000 0.948 12 S CB 0.212 63.346 63.200 -0.110 0.000 0.759 12 S HN -0.186 7.950 8.310 -0.290 0.000 0.531 13 Y N -6.506 113.797 120.300 0.005 0.000 4.538 13 Y HA -0.337 4.220 4.550 0.011 0.000 0.225 13 Y C -1.322 174.583 175.900 0.008 0.000 1.074 13 Y CA 0.507 58.612 58.100 0.008 0.000 1.942 13 Y CB -3.557 34.907 38.460 0.005 0.000 1.618 13 Y HN -0.140 7.736 8.280 -0.524 0.090 0.642 14 N N -2.479 116.272 118.700 0.084 0.000 2.381 14 N HA -0.220 4.560 4.740 0.067 0.000 0.182 14 N C -0.818 174.727 175.510 0.058 0.000 1.025 14 N CA 1.741 54.826 53.050 0.058 0.000 0.888 14 N CB 0.395 38.893 38.487 0.019 0.000 0.965 14 N HN -0.239 8.080 8.380 0.018 0.072 0.438 15 c N -4.780 113.860 118.600 0.066 0.000 2.712 15 c HA 0.313 5.079 4.570 0.059 -0.161 0.308 15 c C 0.008 174.150 174.090 0.086 0.000 1.201 15 c CA -1.056 55.313 56.329 0.067 0.000 1.554 15 c CB 1.829 44.374 42.510 0.059 0.000 2.117 15 c HN -0.461 7.769 8.230 0.067 0.039 0.480 16 c N 2.176 120.820 118.600 0.073 0.000 2.618 16 c HA 0.014 4.636 4.570 0.086 0.000 0.264 16 c C 0.477 174.607 174.090 0.067 0.000 1.334 16 c CA 1.607 57.978 56.329 0.070 0.000 1.731 16 c CB -1.661 40.879 42.510 0.049 0.000 1.852 16 c HN 0.776 9.043 8.230 0.062 0.000 0.566 17 R N 1.320 121.865 120.500 0.075 0.000 1.583 17 R HA 0.056 4.429 4.340 0.055 0.000 0.123 17 R C -0.745 175.615 176.300 0.100 0.000 1.213 17 R CA 0.337 56.485 56.100 0.080 0.000 1.768 17 R CB 1.061 31.423 30.300 0.104 0.000 0.787 17 R HN -0.201 8.044 8.270 0.077 0.072 0.619 18 S N -4.599 111.210 115.700 0.181 0.000 2.596 18 S HA 0.177 4.733 4.470 0.144 0.000 0.270 18 S C -2.553 172.240 174.600 0.321 0.000 1.155 18 S CA -0.399 57.944 58.200 0.238 0.000 0.827 18 S CB 2.603 65.910 63.200 0.178 0.000 1.130 18 S HN 0.040 8.489 8.310 0.231 0.000 0.467 19 c N 2.597 121.321 118.600 0.207 0.000 2.225 19 c HA 0.233 4.762 4.570 -0.067 0.000 0.328 19 c C -0.193 173.767 174.090 -0.217 0.000 1.187 19 c CA -1.480 54.841 56.329 -0.013 0.000 1.665 19 c CB -1.810 40.671 42.510 -0.048 0.000 2.253 19 c HN 0.330 8.673 8.230 0.188 0.000 0.497 23 T N -1.452 113.124 114.554 0.037 0.000 3.044 23 T HA -0.013 4.344 4.350 0.012 0.000 0.250 23 T C 0.533 175.201 174.700 -0.052 0.000 1.081 23 T CA 0.110 62.204 62.100 -0.010 0.000 1.040 23 T CB 1.559 70.411 68.868 -0.026 0.000 0.962 23 T HN -0.227 8.016 8.240 0.005 0.000 0.506 24 K N -0.486 119.858 120.400 -0.093 0.000 3.192 24 K HA -0.511 3.733 4.320 -0.126 0.000 0.278 24 K C -2.335 174.208 176.600 -0.095 0.000 1.164 24 K CA 1.374 57.601 56.287 -0.100 0.000 0.816 24 K CB -1.232 31.228 32.500 -0.067 0.000 1.256 24 K HN -0.287 7.843 8.250 -0.121 0.048 0.497 25 R N -5.110 115.318 120.500 -0.120 0.000 2.987 25 R HA 0.546 5.027 4.340 -0.079 -0.188 0.248 25 R C -0.830 175.376 176.300 -0.158 0.000 1.264 25 R CA -1.671 54.367 56.100 -0.103 0.000 1.026 25 R CB 4.666 34.922 30.300 -0.074 0.000 1.286 25 R HN -0.512 7.638 8.270 -0.149 0.030 0.483 26 c N -2.750 115.786 118.600 -0.107 0.000 2.396 26 c HA 0.444 5.127 4.570 -0.137 -0.194 0.359 26 c C 1.326 175.337 174.090 -0.131 0.000 1.307 26 c CA 0.145 56.417 56.329 -0.095 0.000 2.392 26 c CB 0.486 43.004 42.510 0.015 0.000 2.245 26 c HN 0.061 8.264 8.230 -0.064 -0.012 0.615 27 Y N 0.000 120.313 120.300 0.021 0.000 2.660 27 Y HA 0.000 4.575 4.550 0.042 0.000 0.201 27 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 27 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 27 Y HN 0.000 8.454 8.280 0.289 0.000 0.758