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 1ttk_11_A DATA FIRST_RESID 1 DATA SEQUENCE cKGKGAKcSR LMYDccTGSc RSGKc 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 4.579 4.570 0.014 0.000 0.325 1 c C 0.000 174.097 174.090 0.011 0.000 1.270 1 c CA 0.000 56.337 56.329 0.014 0.000 1.963 1 c CB 0.000 42.522 42.510 0.020 0.000 2.134 2 K N 1.427 121.834 120.400 0.013 0.000 2.156 2 K HA 0.312 4.637 4.320 0.007 0.000 0.254 2 K C 0.501 177.109 176.600 0.013 0.000 0.950 2 K CA -1.693 54.600 56.287 0.010 0.000 0.849 2 K CB 2.033 34.536 32.500 0.005 0.000 1.100 2 K HN 0.052 8.312 8.250 0.017 0.000 0.434 3 G N 0.547 109.353 108.800 0.010 0.000 2.539 3 G HA2 -0.143 3.824 3.960 0.012 0.000 0.258 3 G HA3 -0.143 3.822 3.960 0.008 0.000 0.258 3 G C -1.197 173.710 174.900 0.012 0.000 1.202 3 G CA -0.796 44.310 45.100 0.010 0.000 0.851 3 G HN 0.148 8.442 8.290 0.007 0.000 0.556 4 K N 1.888 122.296 120.400 0.013 0.000 2.453 4 K HA -0.401 3.934 4.320 0.018 -0.004 0.280 4 K C 0.773 177.379 176.600 0.010 0.000 1.045 4 K CA 1.595 57.891 56.287 0.014 0.000 1.059 4 K CB -0.725 31.783 32.500 0.014 0.000 0.901 4 K HN 0.115 8.373 8.250 0.013 0.000 0.475 5 G N 5.322 114.127 108.800 0.009 0.000 2.218 5 G HA2 -0.376 3.587 3.960 0.005 0.000 0.216 5 G HA3 -0.376 3.586 3.960 0.005 0.000 0.216 5 G C -1.379 173.522 174.900 0.002 0.000 0.994 5 G CA -0.398 44.705 45.100 0.005 0.000 0.637 5 G HN 0.280 8.532 8.290 0.011 0.044 0.505 6 A N 1.043 123.864 122.820 0.002 0.000 2.248 6 A HA 0.350 4.669 4.320 -0.003 0.000 0.316 6 A C -1.451 176.129 177.584 -0.007 0.000 1.101 6 A CA -1.479 50.557 52.037 -0.002 0.000 0.875 6 A CB 1.364 20.364 19.000 -0.000 0.000 1.207 6 A HN -0.270 7.814 8.150 0.004 0.068 0.504 7 K N -1.904 118.490 120.400 -0.010 0.000 2.511 7 K HA -0.126 4.369 4.320 -0.021 -0.187 0.277 7 K C -0.044 176.541 176.600 -0.025 0.000 1.025 7 K CA 0.786 57.062 56.287 -0.018 0.000 1.112 7 K CB -1.558 30.931 32.500 -0.017 0.000 0.859 7 K HN 0.136 8.381 8.250 -0.008 0.000 0.485 8 c N -0.270 118.306 118.600 -0.040 0.000 3.119 8 c HA 0.445 4.985 4.570 -0.050 0.000 0.359 8 c C -1.049 172.974 174.090 -0.113 0.000 1.486 8 c CA -2.710 53.580 56.329 -0.064 0.000 1.556 8 c CB 3.561 46.036 42.510 -0.058 0.000 2.063 8 c HN -0.021 8.096 8.230 -0.041 0.089 0.454 9 S N -0.073 115.509 115.700 -0.197 0.000 2.677 9 S HA 0.251 4.595 4.470 -0.210 0.000 0.283 9 S C 0.031 174.253 174.600 -0.631 0.000 1.159 9 S CA -1.215 56.816 58.200 -0.281 0.000 1.001 9 S CB 1.377 64.459 63.200 -0.197 0.000 1.032 9 S HN 0.283 8.468 8.310 -0.208 0.000 0.487 10 R N 6.451 126.630 120.500 -0.535 0.000 2.335 10 R HA 0.050 3.537 4.340 -1.422 0.000 0.223 10 R C -0.528 175.469 176.300 -0.505 0.000 0.940 10 R CA 1.123 56.783 56.100 -0.733 0.000 1.086 10 R CB -0.696 29.467 30.300 -0.228 0.000 1.073 10 R HN 0.846 8.928 8.270 -0.312 0.000 0.504 11 L N -3.412 117.569 121.223 -0.404 0.000 3.217 11 L HA 0.289 4.679 4.340 0.083 0.000 0.288 11 L C -0.486 176.387 176.870 0.005 0.000 1.202 11 L CA 0.759 55.559 54.840 -0.066 0.000 1.027 11 L CB 1.103 43.135 42.059 -0.046 0.000 1.427 11 L HN -0.562 7.269 8.230 -0.466 0.120 0.600 12 M N -2.940 116.601 119.600 -0.097 0.000 1.923 12 M HA 0.052 4.607 4.480 0.126 0.000 0.249 12 M C -0.613 175.797 176.300 0.183 0.000 1.178 12 M CA 0.703 56.038 55.300 0.058 0.000 1.033 12 M CB 3.028 35.621 32.600 -0.012 0.000 1.801 12 M HN -0.816 7.114 8.290 -0.417 0.109 0.629 13 Y N -2.899 117.401 120.300 -0.000 0.000 3.057 13 Y HA -0.321 4.307 4.550 -0.000 -0.078 0.192 13 Y C 0.188 176.088 175.900 -0.000 0.000 1.448 13 Y CA -0.067 58.033 58.100 -0.000 0.000 1.065 13 Y CB -3.156 35.304 38.460 -0.000 0.000 1.369 13 Y HN -0.208 7.688 8.280 -0.457 0.110 0.460 14 D N -1.386 119.039 120.400 0.042 0.000 2.378 14 D HA -0.173 4.493 4.640 0.043 0.000 0.222 14 D C 0.041 176.363 176.300 0.037 0.000 0.980 14 D CA 0.757 54.775 54.000 0.031 0.000 0.907 14 D CB 0.441 41.239 40.800 -0.005 0.000 0.899 14 D HN 0.269 8.617 8.370 -0.036 0.000 0.527 15 c N -2.438 116.194 118.600 0.053 0.000 2.644 15 c HA -0.064 4.688 4.570 0.030 -0.163 0.417 15 c C 2.283 176.405 174.090 0.054 0.000 1.304 15 c CA 0.641 57.000 56.329 0.049 0.000 2.035 15 c CB -0.835 41.712 42.510 0.061 0.000 2.673 15 c HN -0.225 7.942 8.230 0.066 0.103 0.602 16 c N 5.919 124.541 118.600 0.036 0.000 2.413 16 c HA -0.257 4.330 4.570 0.028 0.000 0.276 16 c C 1.628 175.737 174.090 0.031 0.000 1.248 16 c CA 2.805 59.151 56.329 0.029 0.000 1.742 16 c CB -1.153 41.369 42.510 0.020 0.000 2.017 16 c HN 0.970 9.150 8.230 0.029 0.067 0.481 17 T N -0.883 113.692 114.554 0.035 0.000 3.215 17 T HA -0.116 4.248 4.350 0.024 0.000 0.254 17 T C 0.893 175.621 174.700 0.047 0.000 1.149 17 T CA 0.208 62.328 62.100 0.033 0.000 1.042 17 T CB -0.256 68.630 68.868 0.030 0.000 0.966 17 T HN -0.436 7.818 8.240 0.035 0.008 0.534 18 G N 2.656 111.498 108.800 0.070 0.000 2.396 18 G HA2 -0.352 3.791 3.960 0.178 0.000 0.288 18 G HA3 -0.352 3.640 3.960 0.053 0.000 0.288 18 G C -1.469 173.521 174.900 0.151 0.000 0.926 18 G CA 0.913 46.080 45.100 0.111 0.000 1.211 18 G HN -0.454 7.610 8.290 0.064 0.264 0.496 19 S N -3.611 112.226 115.700 0.229 0.000 2.479 19 S HA 0.038 4.723 4.470 0.359 0.000 0.169 19 S C -0.555 174.172 174.600 0.212 0.000 1.181 19 S CA -1.943 56.407 58.200 0.250 0.000 1.169 19 S CB 0.832 64.094 63.200 0.104 0.000 1.384 19 S HN -0.468 7.954 8.310 0.187 0.000 0.412 20 c N 3.910 122.646 118.600 0.227 0.000 2.648 20 c HA -0.136 4.436 4.570 0.003 0.000 0.419 20 c C 0.770 174.878 174.090 0.030 0.000 1.352 20 c CA 0.145 56.473 56.329 -0.001 0.000 1.816 20 c CB -0.095 42.264 42.510 -0.253 0.000 2.598 20 c HN 0.700 9.203 8.230 0.456 0.000 0.598 21 R N 8.643 129.150 120.500 0.011 0.000 3.050 21 R HA 0.094 4.450 4.340 0.027 0.000 0.275 21 R C -0.698 175.600 176.300 -0.004 0.000 1.373 21 R CA -1.098 55.010 56.100 0.015 0.000 1.612 21 R CB -0.612 29.700 30.300 0.019 0.000 1.218 21 R HN 0.573 8.732 8.270 0.001 0.112 0.621 22 S N 0.950 116.641 115.700 -0.015 0.000 3.146 22 S HA -0.389 4.064 4.470 -0.028 0.000 0.285 22 S C 0.012 174.594 174.600 -0.030 0.000 1.293 22 S CA 1.821 60.008 58.200 -0.022 0.000 1.137 22 S CB -0.741 62.453 63.200 -0.010 0.000 1.357 22 S HN 0.785 9.086 8.310 -0.016 0.000 0.678 23 G N -3.832 104.947 108.800 -0.035 0.000 3.272 23 G HA2 -0.258 3.673 3.960 -0.048 0.000 0.219 23 G HA3 -0.258 3.685 3.960 -0.028 0.000 0.219 23 G C -1.989 172.895 174.900 -0.026 0.000 0.952 23 G CA 0.089 45.168 45.100 -0.035 0.000 0.833 23 G HN -0.352 7.813 8.290 -0.035 0.104 0.608 24 K N 1.385 121.774 120.400 -0.017 0.000 2.345 24 K HA 0.684 5.205 4.320 -0.010 -0.207 0.255 24 K C -0.094 176.506 176.600 0.001 0.000 0.934 24 K CA -1.857 54.426 56.287 -0.008 0.000 0.801 24 K CB 3.039 35.537 32.500 -0.002 0.000 1.137 24 K HN -0.578 7.536 8.250 -0.016 0.127 0.424 25 c N 0.000 118.603 118.600 0.005 0.000 0.000 25 c HA 0.000 4.586 4.570 0.027 0.000 0.000 25 c CA 0.000 56.341 56.329 0.021 0.000 0.000 25 c CB 0.000 42.522 42.510 0.020 0.000 0.000 25 c HN 0.000 8.204 8.230 0.001 0.026 0.000