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 1ibl_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.793 174.900 -0.178 0.000 0.946 2 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 3 K N -0.387 119.854 120.400 -0.265 0.000 2.366 3 K HA -0.104 4.216 4.320 0.000 0.000 0.202 3 K C 2.264 178.597 176.600 -0.446 0.000 1.045 3 K CA 1.639 57.702 56.287 -0.373 0.000 0.934 3 K CB -0.115 31.886 32.500 -0.832 0.000 0.746 3 K HN 0.499 nan 8.250 nan 0.000 0.470 4 G N 0.737 109.286 108.800 -0.418 0.000 2.511 4 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 4 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 4 G C 0.207 175.027 174.900 -0.132 0.000 1.133 4 G CA -0.056 44.853 45.100 -0.317 0.000 0.792 4 G HN 0.168 nan 8.290 nan 0.000 0.539 5 D N 0.274 120.608 120.400 -0.111 0.000 2.336 5 D HA 0.138 4.778 4.640 0.000 0.000 0.249 5 D C 1.540 177.798 176.300 -0.070 0.000 1.213 5 D CA -0.382 53.566 54.000 -0.087 0.000 0.870 5 D CB 0.881 41.621 40.800 -0.100 0.000 1.076 5 D HN 0.141 nan 8.370 nan 0.000 0.483 6 R N 3.877 124.341 120.500 -0.061 0.000 2.113 6 R HA -0.182 4.158 4.340 0.000 0.000 0.231 6 R C 0.967 177.175 176.300 -0.153 0.000 1.129 6 R CA 1.338 57.405 56.100 -0.054 0.000 0.915 6 R CB -0.008 30.267 30.300 -0.042 0.000 0.837 6 R HN 0.429 nan 8.270 nan 0.000 0.430 7 R N 1.553 121.862 120.500 -0.319 0.000 4.980 7 R HA 0.039 4.379 4.340 0.000 0.000 0.190 7 R C -0.780 175.044 176.300 -0.793 0.000 2.095 7 R CA 0.565 56.168 56.100 -0.829 0.000 1.717 7 R CB -0.425 29.272 30.300 -1.004 0.000 1.337 7 R HN 0.278 nan 8.270 nan 0.000 0.820 8 T N -3.521 110.850 114.554 -0.304 0.000 2.816 8 T HA 0.300 4.650 4.350 0.000 0.000 0.299 8 T C 0.476 175.202 174.700 0.043 0.000 1.230 8 T CA -1.171 60.879 62.100 -0.083 0.000 1.007 8 T CB 2.095 70.921 68.868 -0.071 0.000 1.289 8 T HN 0.190 nan 8.240 nan 0.000 0.508 9 R N 0.823 121.369 120.500 0.078 0.000 2.177 9 R HA 0.026 4.366 4.340 0.000 0.000 0.221 9 R C 2.522 178.854 176.300 0.053 0.000 1.110 9 R CA 2.097 58.244 56.100 0.078 0.000 0.875 9 R CB -0.839 29.500 30.300 0.064 0.000 0.810 9 R HN 0.772 nan 8.270 nan 0.000 0.437 10 R N -0.584 119.942 120.500 0.043 0.000 2.140 10 R HA -0.162 4.178 4.340 0.000 0.000 0.250 10 R C 2.297 178.651 176.300 0.090 0.000 1.150 10 R CA 1.549 57.683 56.100 0.057 0.000 0.966 10 R CB -0.978 29.342 30.300 0.033 0.000 0.869 10 R HN 0.595 nan 8.270 nan 0.000 0.445 11 G N 1.493 110.325 108.800 0.053 0.000 2.553 11 G HA2 -0.368 3.592 3.960 0.000 0.000 0.218 11 G HA3 -0.368 3.592 3.960 0.000 0.000 0.218 11 G C 1.310 176.280 174.900 0.117 0.000 1.195 11 G CA 1.366 46.510 45.100 0.075 0.000 0.779 11 G HN 0.186 nan 8.290 nan 0.000 0.577 12 K N 0.291 120.725 120.400 0.056 0.000 1.991 12 K HA 0.003 4.323 4.320 0.000 0.000 0.212 12 K C 2.507 179.085 176.600 -0.036 0.000 1.049 12 K CA 1.055 57.347 56.287 0.009 0.000 0.932 12 K CB -0.625 31.875 32.500 -0.001 0.000 0.717 12 K HN 0.448 nan 8.250 nan 0.000 0.441 13 I N -0.969 119.588 120.570 -0.022 0.000 2.068 13 I HA -0.352 3.818 4.170 0.000 0.000 0.238 13 I C 2.135 178.255 176.117 0.004 0.000 1.046 13 I CA 1.881 63.158 61.300 -0.038 0.000 1.306 13 I CB -0.480 37.532 38.000 0.020 0.000 1.023 13 I HN 0.368 nan 8.210 nan 0.000 0.399 14 W N 1.860 123.120 121.300 -0.066 0.000 2.318 14 W HA -0.255 4.405 4.660 -0.000 0.000 0.313 14 W C 2.701 179.187 176.519 -0.054 0.000 1.221 14 W CA 1.761 59.075 57.345 -0.052 0.000 1.266 14 W CB -0.306 29.130 29.460 -0.041 0.000 1.150 14 W HN -0.058 nan 8.180 nan 0.000 0.496 15 R N -0.456 120.023 120.500 -0.035 0.000 2.307 15 R HA 0.092 4.432 4.340 0.000 0.000 0.199 15 R C 1.906 178.079 176.300 -0.211 0.000 1.000 15 R CA 0.934 56.924 56.100 -0.183 0.000 1.023 15 R CB -0.569 29.745 30.300 0.024 0.000 0.908 15 R HN 0.360 nan 8.270 nan 0.000 0.473 16 G N -0.008 108.669 108.800 -0.204 0.000 2.284 16 G HA2 -0.405 3.555 3.960 0.000 0.000 0.261 16 G HA3 -0.405 3.555 3.960 0.000 0.000 0.261 16 G C 0.528 175.267 174.900 -0.268 0.000 0.997 16 G CA 0.920 45.889 45.100 -0.218 0.000 0.621 16 G HN 0.538 nan 8.290 nan 0.000 0.534 17 T N -2.025 112.404 114.554 -0.208 0.000 2.773 17 T HA 0.602 4.952 4.350 0.000 0.000 0.337 17 T C 0.266 174.729 174.700 -0.395 0.000 1.086 17 T CA 0.534 62.532 62.100 -0.170 0.000 0.998 17 T CB 1.112 69.966 68.868 -0.024 0.000 1.281 17 T HN 0.643 nan 8.240 nan 0.000 0.525 18 Y N -1.837 118.486 120.300 0.038 0.000 2.689 18 Y HA 0.665 5.215 4.550 0.000 0.000 0.333 18 Y C 0.682 176.618 175.900 0.059 0.000 1.190 18 Y CA -0.290 57.838 58.100 0.046 0.000 1.063 18 Y CB 2.156 40.633 38.460 0.028 0.000 1.294 18 Y HN 1.259 nan 8.280 nan 0.000 0.466 19 G N 0.363 109.319 108.800 0.261 0.000 2.352 19 G HA2 0.015 3.975 3.960 0.000 0.000 0.283 19 G HA3 0.015 3.975 3.960 0.000 0.000 0.283 19 G C -0.272 174.687 174.900 0.098 0.000 1.308 19 G CA -0.409 44.788 45.100 0.161 0.000 0.892 19 G HN 0.636 nan 8.290 nan 0.000 0.504 20 K N -1.010 119.397 120.400 0.011 0.000 2.144 20 K HA -0.150 4.170 4.320 0.000 0.000 0.209 20 K C 1.512 177.932 176.600 -0.300 0.000 1.047 20 K CA 2.501 58.668 56.287 -0.200 0.000 0.927 20 K CB -0.320 31.948 32.500 -0.387 0.000 0.716 20 K HN 0.483 nan 8.250 nan 0.000 0.454 21 Y N -0.372 119.956 120.300 0.047 0.000 2.470 21 Y HA 0.232 4.782 4.550 0.000 0.000 0.284 21 Y C 0.310 176.240 175.900 0.049 0.000 1.188 21 Y CA -0.081 58.043 58.100 0.041 0.000 1.269 21 Y CB 0.638 39.117 38.460 0.032 0.000 1.094 21 Y HN -0.025 nan 8.280 nan 0.000 0.518 22 R N 0.258 120.858 120.500 0.166 0.000 2.569 22 R HA 0.140 4.480 4.340 0.000 0.000 0.178 22 R C -3.560 172.886 176.300 0.243 0.000 1.321 22 R CA -0.909 55.288 56.100 0.162 0.000 0.800 22 R CB 0.318 30.691 30.300 0.122 0.000 1.425 22 R HN 0.002 nan 8.270 nan 0.000 0.423 23 P HA 0.213 nan 4.420 nan 0.000 0.274 23 P C 0.190 177.569 177.300 0.131 0.000 1.256 23 P CA -0.380 62.799 63.100 0.132 0.000 0.795 23 P CB 0.606 32.329 31.700 0.039 0.000 1.038 24 R N 0.609 121.061 120.500 -0.081 0.000 2.307 24 R HA 0.021 4.361 4.340 0.000 0.000 0.199 24 R C 0.503 176.761 176.300 -0.071 0.000 1.000 24 R CA 0.482 56.449 56.100 -0.222 0.000 1.023 24 R CB -0.305 29.728 30.300 -0.445 0.000 0.908 24 R HN 0.490 nan 8.270 nan 0.000 0.473 25 K N 0.000 120.382 120.400 -0.030 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 25 K CB 0.000 32.500 32.500 0.000 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543