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 1v4q_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKGKGAPcRK TMYDccKGRc GRRGRc 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 4.581 4.570 0.019 0.000 0.325 1 c C 0.000 174.099 174.090 0.014 0.000 1.270 1 c CA 0.000 56.339 56.329 0.017 0.000 1.963 1 c CB 0.000 42.523 42.510 0.021 0.000 2.134 2 K N 1.036 121.446 120.400 0.017 0.000 2.583 2 K HA 0.219 4.545 4.320 0.011 0.000 0.266 2 K C -0.058 176.550 176.600 0.014 0.000 1.037 2 K CA -0.889 55.406 56.287 0.014 0.000 0.996 2 K CB 0.994 33.503 32.500 0.015 0.000 1.307 2 K HN 0.389 8.536 8.250 0.022 0.117 0.502 3 G N -1.945 106.862 108.800 0.013 0.000 2.563 3 G HA2 0.204 4.171 3.960 0.012 0.000 0.302 3 G HA3 0.204 4.170 3.960 0.009 0.000 0.302 3 G C -2.089 172.818 174.900 0.012 0.000 1.301 3 G CA -1.306 43.801 45.100 0.011 0.000 0.965 3 G HN 0.079 8.376 8.290 0.012 0.000 0.480 4 K N 3.684 124.091 120.400 0.011 0.000 2.447 4 K HA -0.556 3.772 4.320 0.013 0.000 0.281 4 K C 1.253 177.859 176.600 0.009 0.000 1.031 4 K CA 1.340 57.633 56.287 0.011 0.000 1.019 4 K CB -0.195 32.310 32.500 0.009 0.000 0.918 4 K HN 0.416 8.672 8.250 0.010 0.000 0.476 5 G N 5.321 114.126 108.800 0.009 0.000 2.217 5 G HA2 -0.409 3.556 3.960 0.007 0.000 0.246 5 G HA3 -0.409 3.555 3.960 0.006 0.000 0.246 5 G C -1.479 173.425 174.900 0.007 0.000 0.990 5 G CA -0.187 44.917 45.100 0.007 0.000 0.627 5 G HN 0.346 8.643 8.290 0.011 0.000 0.522 6 A N 1.568 124.392 122.820 0.008 0.000 2.306 6 A HA 0.492 4.815 4.320 0.005 0.000 0.314 6 A C -2.805 174.783 177.584 0.007 0.000 1.164 6 A CA -2.741 49.300 52.037 0.006 0.000 0.822 6 A CB 0.547 19.551 19.000 0.006 0.000 1.130 6 A HN -0.492 7.573 8.150 0.009 0.090 0.496 7 P HA 0.004 4.574 4.420 0.005 -0.147 0.258 7 P C -0.859 176.443 177.300 0.003 0.000 1.214 7 P CA -0.046 63.057 63.100 0.004 0.000 0.872 7 P CB -1.426 30.276 31.700 0.002 0.000 0.890 8 c N 3.033 121.636 118.600 0.005 0.000 2.574 8 c HA 0.098 4.670 4.570 0.004 0.000 0.335 8 c C -0.210 173.878 174.090 -0.003 0.000 1.493 8 c CA -2.218 54.114 56.329 0.004 0.000 2.217 8 c CB 1.005 43.522 42.510 0.011 0.000 2.056 8 c HN -0.168 8.067 8.230 0.007 0.000 0.607 9 R N -1.575 118.919 120.500 -0.009 0.000 2.297 9 R HA 0.090 4.421 4.340 -0.016 0.000 0.308 9 R C 0.329 176.611 176.300 -0.030 0.000 1.029 9 R CA -0.644 55.444 56.100 -0.019 0.000 0.929 9 R CB 0.410 30.696 30.300 -0.024 0.000 1.046 9 R HN 0.150 8.416 8.270 -0.008 0.000 0.461 10 K N 3.482 123.865 120.400 -0.028 0.000 2.665 10 K HA -0.102 4.200 4.320 -0.030 0.000 0.196 10 K C 0.066 176.633 176.600 -0.056 0.000 1.021 10 K CA 1.304 57.571 56.287 -0.034 0.000 1.066 10 K CB -0.796 31.690 32.500 -0.023 0.000 0.849 10 K HN 0.541 8.778 8.250 -0.022 0.000 0.500 11 T N -1.270 113.242 114.554 -0.070 0.000 2.770 11 T HA -0.170 4.132 4.350 -0.080 0.000 0.258 11 T C -0.043 174.556 174.700 -0.168 0.000 1.039 11 T CA 2.490 64.534 62.100 -0.094 0.000 1.143 11 T CB 0.631 69.452 68.868 -0.079 0.000 0.866 11 T HN -0.124 7.922 8.240 -0.059 0.158 0.428 12 M N -3.900 115.571 119.600 -0.216 0.000 3.788 12 M HA 0.270 4.419 4.480 -0.550 0.000 0.419 12 M C -2.078 174.010 176.300 -0.354 0.000 1.850 12 M CA -0.755 54.268 55.300 -0.462 0.000 0.841 12 M CB 0.857 33.135 32.600 -0.537 0.000 2.815 12 M HN -0.800 7.401 8.290 -0.148 0.000 0.476 13 Y N -2.223 118.077 120.300 -0.000 0.000 2.817 13 Y HA 0.134 4.684 4.550 -0.000 0.000 0.339 13 Y C -1.007 174.893 175.900 -0.000 0.000 1.281 13 Y CA -1.436 56.664 58.100 -0.000 0.000 1.564 13 Y CB -2.159 36.301 38.460 -0.000 0.000 1.628 13 Y HN -0.000 7.457 8.280 -1.372 0.000 0.489 14 D N 1.025 121.467 120.400 0.070 0.000 2.347 14 D HA 0.021 4.699 4.640 0.063 0.000 0.213 14 D C 0.161 176.494 176.300 0.055 0.000 0.985 14 D CA 1.023 55.053 54.000 0.051 0.000 0.879 14 D CB 1.071 41.877 40.800 0.011 0.000 0.919 14 D HN -0.354 7.987 8.370 0.025 0.044 0.526 15 c N -0.939 117.700 118.600 0.064 0.000 2.596 15 c HA -0.086 4.505 4.570 0.034 0.000 0.414 15 c C 1.636 175.753 174.090 0.045 0.000 1.396 15 c CA 0.631 56.989 56.329 0.048 0.000 1.698 15 c CB -0.376 42.164 42.510 0.049 0.000 2.572 15 c HN -0.166 8.065 8.230 0.080 0.046 0.604 16 c N 8.954 127.572 118.600 0.030 0.000 2.539 16 c HA -0.025 4.561 4.570 0.027 0.000 0.271 16 c C 0.050 174.150 174.090 0.018 0.000 1.412 16 c CA 1.082 57.425 56.329 0.023 0.000 1.729 16 c CB -1.773 40.747 42.510 0.017 0.000 1.739 16 c HN 0.583 8.716 8.230 0.025 0.112 0.570 17 K N -1.062 119.349 120.400 0.019 0.000 2.826 17 K HA 0.250 4.575 4.320 0.008 0.000 0.206 17 K C -0.659 175.949 176.600 0.014 0.000 1.116 17 K CA -1.462 54.832 56.287 0.013 0.000 1.045 17 K CB -0.265 32.242 32.500 0.011 0.000 0.758 17 K HN -0.639 7.540 8.250 0.025 0.085 0.465 18 G N 0.371 109.183 108.800 0.019 0.000 2.236 18 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.231 18 G HA3 -0.187 3.783 3.960 0.017 0.000 0.231 18 G C -2.183 172.750 174.900 0.055 0.000 1.334 18 G CA -0.340 44.771 45.100 0.019 0.000 1.137 18 G HN -0.627 7.677 8.290 0.024 0.000 0.482 19 R N -1.237 119.306 120.500 0.071 0.000 2.902 19 R HA 0.302 4.772 4.340 0.217 0.000 0.258 19 R C -0.842 175.521 176.300 0.105 0.000 1.071 19 R CA -1.771 54.420 56.100 0.152 0.000 1.024 19 R CB 1.977 32.401 30.300 0.206 0.000 1.184 19 R HN -0.125 8.172 8.270 0.046 0.000 0.492 20 c N 0.819 119.482 118.600 0.105 0.000 2.644 20 c HA 0.008 4.603 4.570 0.042 0.000 0.417 20 c C 1.064 175.183 174.090 0.047 0.000 1.304 20 c CA 0.655 57.016 56.329 0.053 0.000 2.035 20 c CB -1.182 41.342 42.510 0.023 0.000 2.673 20 c HN 0.460 8.775 8.230 0.142 0.000 0.602 21 G N 3.538 112.356 108.800 0.031 0.000 2.477 21 G HA2 0.352 4.331 3.960 0.031 0.000 0.304 21 G HA3 0.352 4.411 3.960 0.021 -0.086 0.304 21 G C 0.265 175.175 174.900 0.018 0.000 1.175 21 G CA -1.056 44.059 45.100 0.025 0.000 0.907 21 G HN 0.059 8.259 8.290 0.025 0.105 0.509 22 R N 0.154 120.663 120.500 0.016 0.000 2.237 22 R HA -0.170 4.176 4.340 0.010 0.000 0.219 22 R C 0.777 177.082 176.300 0.008 0.000 1.080 22 R CA 2.106 58.212 56.100 0.011 0.000 0.995 22 R CB -0.734 29.572 30.300 0.011 0.000 0.875 22 R HN 0.378 8.659 8.270 0.018 0.000 0.462 23 R N -1.786 118.719 120.500 0.008 0.000 2.313 23 R HA 0.055 4.398 4.340 0.005 0.000 0.199 23 R C 0.223 176.526 176.300 0.005 0.000 0.958 23 R CA -0.111 55.992 56.100 0.006 0.000 1.047 23 R CB -0.266 30.037 30.300 0.006 0.000 0.955 23 R HN -0.162 8.060 8.270 0.010 0.053 0.481 24 G N -1.054 107.749 108.800 0.005 0.000 2.241 24 G HA2 -0.395 3.565 3.960 0.001 0.000 0.244 24 G HA3 -0.395 3.566 3.960 0.002 0.000 0.244 24 G C -1.571 173.332 174.900 0.005 0.000 0.998 24 G CA 0.246 45.348 45.100 0.003 0.000 0.621 24 G HN -0.208 7.891 8.290 0.007 0.195 0.519 25 R N -0.738 119.767 120.500 0.008 0.000 2.668 25 R HA 0.265 4.718 4.340 0.008 -0.108 0.279 25 R C -0.712 175.596 176.300 0.014 0.000 0.976 25 R CA -1.962 54.143 56.100 0.009 0.000 0.978 25 R CB 1.833 32.138 30.300 0.008 0.000 1.133 25 R HN -0.549 7.626 8.270 0.008 0.099 0.484 26 c N 0.000 118.610 118.600 0.016 0.000 2.653 26 c HA 0.000 4.699 4.570 0.029 -0.112 0.325 26 c CA 0.000 56.343 56.329 0.023 0.000 1.963 26 c CB 0.000 42.524 42.510 0.024 0.000 2.134 26 c HN 0.000 8.238 8.230 0.014 0.000 0.568