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 1n33_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 0.000 174.809 174.900 -0.152 0.000 0.946 2 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 3 K N 0.001 120.272 120.400 -0.214 0.000 2.642 3 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 3 K C 1.250 177.526 176.600 -0.540 0.000 1.039 3 K CA 1.394 57.493 56.287 -0.313 0.000 0.947 3 K CB -0.584 31.675 32.500 -0.401 0.000 0.784 3 K HN 0.628 nan 8.250 nan 0.000 0.491 4 G N -0.302 108.266 108.800 -0.386 0.000 4.213 4 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.274 4 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.274 4 G C -1.012 173.817 174.900 -0.118 0.000 1.033 4 G CA -0.385 44.489 45.100 -0.377 0.000 0.822 4 G HN 0.198 nan 8.290 nan 0.000 0.432 5 D N 1.644 121.989 120.400 -0.090 0.000 2.365 5 D HA 0.170 4.810 4.640 -0.000 0.000 0.237 5 D C 1.975 178.247 176.300 -0.046 0.000 1.190 5 D CA -0.676 53.284 54.000 -0.067 0.000 0.867 5 D CB 0.891 41.640 40.800 -0.085 0.000 1.050 5 D HN 0.374 nan 8.370 nan 0.000 0.491 6 R N 3.942 124.429 120.500 -0.023 0.000 2.096 6 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 6 R C 1.150 177.385 176.300 -0.109 0.000 1.139 6 R CA 1.065 57.155 56.100 -0.016 0.000 0.952 6 R CB -0.537 29.769 30.300 0.009 0.000 0.854 6 R HN 0.324 nan 8.270 nan 0.000 0.436 7 R N 2.174 122.550 120.500 -0.208 0.000 4.464 7 R HA 0.107 4.447 4.340 -0.000 0.000 0.229 7 R C -0.693 175.109 176.300 -0.829 0.000 1.916 7 R CA 0.337 56.134 56.100 -0.505 0.000 1.601 7 R CB -0.031 30.027 30.300 -0.403 0.000 1.315 7 R HN 0.413 nan 8.270 nan 0.000 0.725 8 T N -3.561 110.716 114.554 -0.462 0.000 2.696 8 T HA 0.313 4.663 4.350 -0.000 0.000 0.291 8 T C 0.552 175.233 174.700 -0.031 0.000 1.095 8 T CA -1.061 60.874 62.100 -0.275 0.000 1.026 8 T CB 1.785 70.572 68.868 -0.135 0.000 1.390 8 T HN 0.155 nan 8.240 nan 0.000 0.513 9 R N 0.543 121.078 120.500 0.060 0.000 2.092 9 R HA 0.169 4.509 4.340 -0.000 0.000 0.226 9 R C 2.541 178.899 176.300 0.096 0.000 1.140 9 R CA 1.927 58.094 56.100 0.112 0.000 0.910 9 R CB -0.929 29.430 30.300 0.097 0.000 0.822 9 R HN 0.719 nan 8.270 nan 0.000 0.433 10 R N -0.443 120.099 120.500 0.070 0.000 2.249 10 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 10 R C 1.978 178.346 176.300 0.113 0.000 1.121 10 R CA 1.377 57.527 56.100 0.083 0.000 0.997 10 R CB -0.666 29.660 30.300 0.044 0.000 0.867 10 R HN 0.524 nan 8.270 nan 0.000 0.465 11 G N 0.121 108.965 108.800 0.075 0.000 2.432 11 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 11 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 11 G C 1.226 176.218 174.900 0.154 0.000 1.135 11 G CA 0.707 45.867 45.100 0.101 0.000 0.767 11 G HN 0.219 nan 8.290 nan 0.000 0.550 12 K N 0.136 120.608 120.400 0.120 0.000 2.128 12 K HA 0.273 4.593 4.320 -0.000 0.000 0.202 12 K C 2.340 178.988 176.600 0.081 0.000 1.050 12 K CA 0.167 56.512 56.287 0.096 0.000 0.966 12 K CB -0.329 32.246 32.500 0.125 0.000 0.759 12 K HN 0.324 nan 8.250 nan 0.000 0.454 13 I N -0.767 119.877 120.570 0.122 0.000 2.248 13 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 13 I C 1.981 178.175 176.117 0.127 0.000 1.107 13 I CA 1.426 62.794 61.300 0.114 0.000 1.373 13 I CB -0.244 37.835 38.000 0.132 0.000 1.055 13 I HN 0.288 nan 8.210 nan 0.000 0.418 14 W N 1.670 122.961 121.300 -0.015 0.000 2.539 14 W HA -0.003 4.657 4.660 -0.000 0.000 0.299 14 W C 2.624 179.123 176.519 -0.034 0.000 1.165 14 W CA 0.718 58.050 57.345 -0.021 0.000 1.400 14 W CB -0.160 29.290 29.460 -0.017 0.000 1.123 14 W HN -0.201 nan 8.180 nan 0.000 0.533 15 R N 0.576 121.101 120.500 0.042 0.000 2.357 15 R HA 0.086 4.426 4.340 -0.000 0.000 0.202 15 R C 0.977 177.156 176.300 -0.202 0.000 1.047 15 R CA 0.880 56.885 56.100 -0.159 0.000 1.034 15 R CB -0.859 29.469 30.300 0.046 0.000 0.875 15 R HN 0.199 nan 8.270 nan 0.000 0.473 16 G N 1.306 109.995 108.800 -0.186 0.000 2.367 16 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.295 16 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.295 16 G C -0.138 174.608 174.900 -0.256 0.000 1.019 16 G CA 0.690 45.658 45.100 -0.219 0.000 1.224 16 G HN 0.527 nan 8.290 nan 0.000 0.510 17 T N -2.302 112.085 114.554 -0.278 0.000 2.645 17 T HA 0.767 5.117 4.350 -0.000 0.000 0.300 17 T C -0.644 173.845 174.700 -0.353 0.000 1.210 17 T CA -1.100 60.816 62.100 -0.307 0.000 1.034 17 T CB 2.013 70.825 68.868 -0.094 0.000 1.537 17 T HN 0.630 nan 8.240 nan 0.000 0.492 18 Y N -1.252 119.070 120.300 0.037 0.000 2.553 18 Y HA 0.684 5.234 4.550 0.000 0.000 0.347 18 Y C 0.606 176.540 175.900 0.056 0.000 1.019 18 Y CA -0.761 57.366 58.100 0.044 0.000 1.032 18 Y CB 2.759 41.236 38.460 0.028 0.000 1.284 18 Y HN 1.292 nan 8.280 nan 0.000 0.466 19 G N 0.888 109.839 108.800 0.252 0.000 2.341 19 G HA2 0.076 4.036 3.960 -0.000 0.000 0.299 19 G HA3 0.076 4.036 3.960 -0.000 0.000 0.299 19 G C -0.626 174.333 174.900 0.097 0.000 1.274 19 G CA -0.858 44.341 45.100 0.166 0.000 0.853 19 G HN 0.560 nan 8.290 nan 0.000 0.493 20 K N -1.140 119.280 120.400 0.033 0.000 2.362 20 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 20 K C 0.929 177.337 176.600 -0.320 0.000 1.045 20 K CA 1.626 57.814 56.287 -0.165 0.000 0.936 20 K CB -0.224 32.113 32.500 -0.271 0.000 0.747 20 K HN 0.474 nan 8.250 nan 0.000 0.467 21 Y N -0.832 119.497 120.300 0.049 0.000 2.458 21 Y HA 0.233 4.783 4.550 -0.000 0.000 0.256 21 Y C 0.505 176.442 175.900 0.062 0.000 1.159 21 Y CA -0.216 57.914 58.100 0.049 0.000 1.261 21 Y CB 0.871 39.361 38.460 0.050 0.000 1.119 21 Y HN -0.132 nan 8.280 nan 0.000 0.524 22 R N 0.402 121.003 120.500 0.169 0.000 2.672 22 R HA 0.232 4.572 4.340 -0.000 0.000 0.228 22 R C -3.087 173.239 176.300 0.043 0.000 1.501 22 R CA -1.300 54.890 56.100 0.149 0.000 1.514 22 R CB 0.518 30.979 30.300 0.268 0.000 1.489 22 R HN 0.055 nan 8.270 nan 0.000 0.747 23 P HA 0.036 nan 4.420 nan 0.000 0.310 23 P C 0.371 177.545 177.300 -0.211 0.000 1.309 23 P CA -0.021 63.015 63.100 -0.106 0.000 0.753 23 P CB 0.550 32.205 31.700 -0.074 0.000 1.491 24 R N -1.239 119.146 120.500 -0.192 0.000 2.207 24 R HA 0.437 4.777 4.340 -0.000 0.000 0.184 24 R C 0.299 176.530 176.300 -0.115 0.000 1.280 24 R CA 0.893 56.869 56.100 -0.207 0.000 1.166 24 R CB -0.652 29.515 30.300 -0.221 0.000 1.116 24 R HN 0.200 nan 8.270 nan 0.000 0.494 25 K N 0.000 120.348 120.400 -0.086 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 25 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543