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 1mvi_1_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 0.015 0.000 0.325 1 c C 0.000 174.096 174.090 0.009 0.000 1.270 1 c CA 0.000 56.337 56.329 0.013 0.000 1.963 1 c CB 0.000 42.520 42.510 0.016 0.000 2.134 2 K N 1.565 121.972 120.400 0.011 0.000 2.443 2 K HA 0.286 4.608 4.320 0.003 0.000 0.252 2 K C -0.272 176.333 176.600 0.008 0.000 0.933 2 K CA -1.004 55.287 56.287 0.006 0.000 0.792 2 K CB 3.784 36.284 32.500 0.000 0.000 1.185 2 K HN 0.029 8.364 8.250 0.016 -0.076 0.425 3 G N 2.105 110.908 108.800 0.005 0.000 2.569 3 G HA2 -0.086 3.879 3.960 0.008 0.000 0.249 3 G HA3 -0.086 3.876 3.960 0.004 0.000 0.249 3 G C -1.333 173.571 174.900 0.006 0.000 1.216 3 G CA -0.709 44.395 45.100 0.006 0.000 0.845 3 G HN 0.240 8.531 8.290 0.003 0.000 0.568 4 K N 0.841 121.245 120.400 0.007 0.000 2.165 4 K HA -0.292 4.020 4.320 0.009 0.013 0.270 4 K C -0.157 176.445 176.600 0.004 0.000 1.091 4 K CA 1.561 57.852 56.287 0.007 0.000 1.019 4 K CB -1.102 31.403 32.500 0.009 0.000 1.101 4 K HN 0.264 8.519 8.250 0.008 0.000 0.397 5 G N 0.918 109.718 108.800 0.001 0.000 2.407 5 G HA2 -0.236 3.750 3.960 -0.003 0.000 0.210 5 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.210 5 G C -1.613 173.284 174.900 -0.005 0.000 1.015 5 G CA -0.147 44.952 45.100 -0.002 0.000 0.807 5 G HN -0.147 8.086 8.290 0.000 0.057 0.539 6 A N -0.760 122.056 122.820 -0.006 0.000 2.282 6 A HA 0.281 4.596 4.320 -0.009 0.000 0.319 6 A C -1.580 175.994 177.584 -0.017 0.000 1.121 6 A CA -1.806 50.225 52.037 -0.010 0.000 0.836 6 A CB 1.530 20.525 19.000 -0.008 0.000 1.146 6 A HN -0.475 7.672 8.150 -0.005 0.000 0.494 7 K N 2.714 123.102 120.400 -0.019 0.000 2.083 7 K HA 0.187 4.639 4.320 -0.027 -0.148 0.246 7 K C -0.179 176.399 176.600 -0.037 0.000 1.160 7 K CA -0.342 55.929 56.287 -0.026 0.000 1.060 7 K CB -1.521 30.966 32.500 -0.022 0.000 1.417 7 K HN 0.266 8.507 8.250 -0.015 0.000 0.329 8 c N 2.408 120.978 118.600 -0.050 0.000 2.511 8 c HA 0.385 5.166 4.570 -0.066 -0.250 0.308 8 c C -0.261 173.767 174.090 -0.103 0.000 2.522 8 c CA -2.016 54.266 56.329 -0.078 0.000 1.834 8 c CB 1.584 44.038 42.510 -0.093 0.000 1.945 8 c HN 0.072 8.191 8.230 -0.045 0.084 0.472 9 S N -0.683 114.917 115.700 -0.168 0.000 2.552 9 S HA 0.228 4.620 4.470 -0.131 0.000 0.272 9 S C 0.775 175.194 174.600 -0.301 0.000 1.150 9 S CA -0.154 57.943 58.200 -0.172 0.000 0.849 9 S CB 2.611 65.739 63.200 -0.120 0.000 1.113 9 S HN -0.405 7.772 8.310 -0.223 0.000 0.458 10 R N 0.990 121.355 120.500 -0.225 0.000 2.105 10 R HA -0.304 3.840 4.340 -0.328 0.000 0.239 10 R C 1.098 177.235 176.300 -0.271 0.000 1.135 10 R CA 3.559 59.512 56.100 -0.245 0.000 0.967 10 R CB 0.082 30.331 30.300 -0.084 0.000 0.861 10 R HN 0.624 8.807 8.270 -0.144 0.000 0.442 11 L N -3.485 117.645 121.223 -0.155 0.000 2.685 11 L HA 0.004 4.379 4.340 0.058 0.000 0.233 11 L C -0.931 175.907 176.870 -0.053 0.000 1.173 11 L CA -0.291 54.525 54.840 -0.040 0.000 0.961 11 L CB 0.171 42.225 42.059 -0.007 0.000 1.217 11 L HN -0.333 7.798 8.230 -0.135 0.018 0.478 12 M N -0.522 118.949 119.600 -0.215 0.000 2.210 12 M HA 0.168 4.655 4.480 0.011 0.000 0.235 12 M C -0.966 175.191 176.300 -0.240 0.000 0.974 12 M CA 0.226 55.453 55.300 -0.121 0.000 1.043 12 M CB 1.854 34.406 32.600 -0.081 0.000 2.331 12 M HN -0.557 7.279 8.290 -0.414 0.205 0.452 13 Y N 3.894 124.194 120.300 -0.000 0.000 2.994 13 Y HA 0.001 4.551 4.550 -0.000 0.000 0.393 13 Y C 0.109 176.009 175.900 -0.000 0.000 1.118 13 Y CA -1.041 57.059 58.100 -0.000 0.000 1.906 13 Y CB -2.170 36.290 38.460 -0.000 0.000 1.925 13 Y HN 0.436 8.882 8.280 0.277 0.000 0.446 14 D N -0.138 120.291 120.400 0.049 0.000 2.265 14 D HA -0.258 4.409 4.640 0.045 0.000 0.208 14 D C -0.052 176.270 176.300 0.037 0.000 0.977 14 D CA 1.710 55.730 54.000 0.034 0.000 0.871 14 D CB -0.561 40.238 40.800 -0.001 0.000 0.925 14 D HN -0.313 7.914 8.370 -0.022 0.130 0.485 15 c N -1.760 116.866 118.600 0.044 0.000 2.665 15 c HA -0.088 4.676 4.570 0.024 -0.180 0.416 15 c C 2.560 176.676 174.090 0.045 0.000 1.305 15 c CA 0.135 56.487 56.329 0.039 0.000 1.903 15 c CB -1.040 41.498 42.510 0.045 0.000 2.704 15 c HN -0.510 7.691 8.230 0.046 0.056 0.629 16 c N 3.935 122.553 118.600 0.030 0.000 2.403 16 c HA -0.251 4.334 4.570 0.025 0.000 0.277 16 c C 1.386 175.493 174.090 0.028 0.000 1.248 16 c CA 3.225 59.570 56.329 0.026 0.000 1.762 16 c CB -0.760 41.761 42.510 0.018 0.000 2.014 16 c HN 0.652 8.896 8.230 0.024 0.000 0.486 17 T N -1.802 112.771 114.554 0.031 0.000 3.313 17 T HA 0.162 4.525 4.350 0.023 0.000 0.263 17 T C -0.202 174.524 174.700 0.043 0.000 0.983 17 T CA -1.232 60.886 62.100 0.029 0.000 0.963 17 T CB -0.632 68.249 68.868 0.021 0.000 1.141 17 T HN -0.432 7.810 8.240 0.032 0.018 0.526 18 G N 1.539 110.380 108.800 0.069 0.000 2.422 18 G HA2 -0.306 3.774 3.960 0.200 0.000 0.301 18 G HA3 -0.306 3.701 3.960 0.078 0.000 0.301 18 G C -0.297 174.685 174.900 0.136 0.000 0.981 18 G CA 0.997 46.172 45.100 0.125 0.000 0.994 18 G HN -0.578 7.682 8.290 0.066 0.070 0.514 19 S N -1.618 114.141 115.700 0.099 0.000 2.522 19 S HA -0.126 4.384 4.470 0.067 0.000 0.227 19 S C 0.497 175.142 174.600 0.075 0.000 0.986 19 S CA 0.245 58.488 58.200 0.072 0.000 0.929 19 S CB 0.427 63.652 63.200 0.042 0.000 0.769 19 S HN -0.184 8.160 8.310 0.083 0.016 0.529 20 c N 0.406 119.061 118.600 0.091 0.000 2.437 20 c HA -0.202 4.356 4.570 -0.021 0.000 0.399 20 c C 0.800 174.904 174.090 0.023 0.000 1.478 20 c CA 0.644 56.977 56.329 0.008 0.000 1.538 20 c CB -0.723 41.705 42.510 -0.136 0.000 2.506 20 c HN -0.013 8.232 8.230 0.127 0.062 0.603 21 R N 9.811 130.303 120.500 -0.013 0.000 2.860 21 R HA 0.177 4.536 4.340 0.032 0.000 0.282 21 R C -0.864 175.418 176.300 -0.030 0.000 1.408 21 R CA -0.841 55.260 56.100 0.002 0.000 1.636 21 R CB -0.182 30.123 30.300 0.008 0.000 1.187 21 R HN 0.189 8.315 8.270 -0.030 0.126 0.611 22 S N -0.742 114.920 115.700 -0.063 0.000 3.419 22 S HA -0.324 4.069 4.470 -0.128 0.000 0.350 22 S C -0.364 174.188 174.600 -0.080 0.000 1.128 22 S CA 1.681 59.833 58.200 -0.081 0.000 0.999 22 S CB -1.170 62.011 63.200 -0.031 0.000 0.923 22 S HN 0.730 8.949 8.310 -0.071 0.048 0.522 23 G N -4.317 104.427 108.800 -0.093 0.000 2.977 23 G HA2 -0.265 3.823 3.960 -0.085 0.000 0.211 23 G HA3 -0.265 3.663 3.960 -0.054 0.000 0.211 23 G C -2.068 172.801 174.900 -0.052 0.000 0.994 23 G CA -0.176 44.882 45.100 -0.071 0.000 0.795 23 G HN -0.211 7.969 8.290 -0.110 0.044 0.518 24 K N 2.025 122.400 120.400 -0.042 0.000 2.502 24 K HA 0.633 5.105 4.320 -0.025 -0.167 0.254 24 K C -0.123 176.466 176.600 -0.018 0.000 0.947 24 K CA -1.979 54.293 56.287 -0.025 0.000 0.834 24 K CB 1.288 33.779 32.500 -0.015 0.000 1.112 24 K HN -0.652 7.440 8.250 -0.044 0.131 0.427 25 c N 0.000 118.591 118.600 -0.015 0.000 0.000 25 c HA 0.000 4.682 4.570 0.003 -0.110 0.000 25 c CA 0.000 56.328 56.329 -0.001 0.000 0.000 25 c CB 0.000 42.510 42.510 0.000 0.000 0.000 25 c HN 0.000 8.220 8.230 -0.017 0.000 0.000